REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1rrj_1_A DATA FIRST_RESID 201 DATA SEQUENCE QKWKWWEEER YPEGIKWKFL EHKGPVFAPP YEPLPENVKF YYDGKVMKLS DATA SEQUENCE PKAEEVATFF AKMLDHEYTT KEIFRKNFFK DWRKEMTNEE KNIITNLSKC DATA SEQUENCE DFTQMSQYFK AQTEARKQMS KEEKLKIKEE NEKLLKEYGF CIMDNHKERI DATA SEQUENCE ANFKIEPPGL FRGRGNHPKM GMLKRRIMPE DIIINCSKDA KVPSPPPGHK DATA SEQUENCE WKEVRHDNKV TWLVSWTENI QGSIKYIMLN PSSRIKGEKD WQKYETARRL DATA SEQUENCE KKCVDKIRNQ YREDWKSKEM KVRQRAVALY FIDKLALRAG NEKEEGETAD DATA SEQUENCE TVGCCSLRVE HINLHPELDG QEYVVEFDFL GKDSIRYYNK VPVEKRVFKN DATA SEQUENCE LQLFMENKQP EDDLFDRLNT GILNKHLQDL MEGLTAKVFR TYNASITLQQ DATA SEQUENCE QLKELTAPDE NIPAKILSYN RANRAVAILC NHQRAPPKTF EKSMMNLQTK DATA SEQUENCE IDAKKEQLAD ARRDLKSAKA DAKVMKDAKT KKVVESKKKA VQRLEEQLMK DATA SEQUENCE LEVQATDREE NKQIALGTSK LSXLDPRITV AWCKKWGVPI EKIYNKTQRE DATA SEQUENCE KFAWAIDMAD EDYEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 201 Q HA 0.000 nan 4.340 nan 0.000 0.214 201 Q C 0.000 176.075 176.000 0.124 0.000 1.003 201 Q CA 0.000 55.857 55.803 0.090 0.000 1.022 201 Q CB 0.000 28.794 28.738 0.094 0.000 1.108 202 K N 1.441 121.920 120.400 0.131 0.000 2.656 202 K HA 0.254 4.591 4.320 0.028 0.000 0.241 202 K C -1.757 174.929 176.600 0.144 0.000 0.967 202 K CA -0.475 55.899 56.287 0.145 0.000 0.946 202 K CB 1.296 33.862 32.500 0.110 0.000 1.164 202 K HN 0.556 nan 8.250 nan 0.000 0.459 203 W N 5.074 126.343 121.300 -0.051 0.000 2.388 203 W HA 0.147 4.824 4.660 0.029 0.000 0.308 203 W C -0.469 175.789 176.519 -0.436 0.000 1.263 203 W CA -0.820 56.411 57.345 -0.191 0.000 1.286 203 W CB 0.538 29.821 29.460 -0.295 0.000 1.294 203 W HN 0.292 nan 8.180 nan 0.000 0.493 204 K N 8.650 128.594 120.400 -0.761 0.000 2.180 204 K HA 0.015 4.352 4.320 0.028 0.000 0.250 204 K C 1.216 176.798 176.600 -1.697 0.000 1.135 204 K CA -0.455 54.751 56.287 -1.802 0.000 1.037 204 K CB -0.153 31.568 32.500 -1.299 0.000 1.624 204 K HN 0.712 nan 8.250 nan 0.000 0.382 205 W N 1.475 121.732 121.300 -1.737 0.000 2.421 205 W HA -0.177 4.496 4.660 0.022 0.000 0.270 205 W C 0.605 176.863 176.519 -0.437 0.000 1.233 205 W CA 0.226 56.744 57.345 -1.377 0.000 1.226 205 W CB -0.880 27.601 29.460 -1.633 0.000 1.121 205 W HN 0.559 nan 8.180 nan 0.000 0.579 206 W N 1.771 122.652 121.300 -0.700 0.000 2.595 206 W HA 0.106 4.785 4.660 0.033 0.000 0.257 206 W C 1.333 177.827 176.519 -0.042 0.000 1.267 206 W CA 1.233 58.347 57.345 -0.385 0.000 1.300 206 W CB -1.195 27.735 29.460 -0.884 0.000 1.120 206 W HN -0.091 nan 8.180 nan 0.000 0.618 207 E N 0.748 120.837 120.200 -0.185 0.000 2.479 207 E HA -0.005 4.362 4.350 0.028 0.000 0.193 207 E C 0.676 177.310 176.600 0.056 0.000 1.049 207 E CA 0.143 56.519 56.400 -0.041 0.000 0.870 207 E CB 0.088 29.685 29.700 -0.171 0.000 0.944 207 E HN 0.287 nan 8.360 nan 0.000 0.492 208 E N 1.316 121.575 120.200 0.098 0.000 2.342 208 E HA 0.101 4.468 4.350 0.028 0.000 0.257 208 E C -0.162 176.554 176.600 0.193 0.000 1.150 208 E CA -0.158 56.349 56.400 0.178 0.000 0.926 208 E CB 0.782 30.645 29.700 0.272 0.000 1.074 208 E HN 0.078 nan 8.360 nan 0.000 0.449 209 E N 1.547 121.844 120.200 0.163 0.000 2.324 209 E HA -0.014 4.353 4.350 0.028 0.000 0.271 209 E C -0.190 176.489 176.600 0.132 0.000 1.028 209 E CA -0.264 56.206 56.400 0.117 0.000 0.890 209 E CB 0.553 30.297 29.700 0.073 0.000 1.004 209 E HN 0.131 nan 8.360 nan 0.000 0.431 210 R N 3.172 123.733 120.500 0.101 0.000 2.566 210 R HA -0.121 4.236 4.340 0.028 0.000 0.273 210 R C -0.378 175.970 176.300 0.080 0.000 0.981 210 R CA 0.470 56.626 56.100 0.093 0.000 1.091 210 R CB 0.163 30.458 30.300 -0.008 0.000 0.924 210 R HN 0.530 nan 8.270 nan 0.000 0.411 211 Y N 4.192 124.519 120.300 0.044 0.000 2.632 211 Y HA 0.030 4.598 4.550 0.030 0.000 0.329 211 Y C -1.357 174.544 175.900 0.001 0.000 1.174 211 Y CA -0.878 57.245 58.100 0.039 0.000 1.469 211 Y CB 0.310 38.795 38.460 0.041 0.000 1.242 211 Y HN 0.492 nan 8.280 nan 0.000 0.540 212 P HA -0.056 nan 4.420 nan 0.000 0.270 212 P C -0.600 176.695 177.300 -0.009 0.000 1.227 212 P CA -0.198 62.830 63.100 -0.121 0.000 0.788 212 P CB 0.506 32.088 31.700 -0.198 0.000 0.926 213 E N 0.552 120.738 120.200 -0.023 0.000 2.354 213 E HA 0.309 4.676 4.350 0.028 0.000 0.269 213 E C 1.042 177.631 176.600 -0.019 0.000 1.036 213 E CA 0.944 57.336 56.400 -0.012 0.000 0.876 213 E CB 0.706 30.389 29.700 -0.027 0.000 1.009 213 E HN 0.674 nan 8.360 nan 0.000 0.416 214 G N 4.689 113.478 108.800 -0.020 0.000 4.794 214 G HA2 -0.289 3.688 3.960 0.028 0.000 0.275 214 G HA3 -0.289 3.688 3.960 0.028 0.000 0.275 214 G C 0.346 175.212 174.900 -0.057 0.000 1.648 214 G CA -0.010 45.065 45.100 -0.043 0.000 1.154 214 G HN 0.574 nan 8.290 nan 0.000 0.680 215 I N 2.774 123.315 120.570 -0.047 0.000 2.598 215 I HA 0.135 4.322 4.170 0.028 0.000 0.284 215 I C 1.494 177.645 176.117 0.056 0.000 1.140 215 I CA -0.038 61.221 61.300 -0.068 0.000 1.420 215 I CB 1.153 39.126 38.000 -0.045 0.000 1.387 215 I HN 0.286 nan 8.210 nan 0.000 0.553 216 K N 6.746 127.060 120.400 -0.142 0.000 2.284 216 K HA 0.116 4.453 4.320 0.028 0.000 0.198 216 K C -0.218 176.340 176.600 -0.069 0.000 1.048 216 K CA 0.705 56.918 56.287 -0.123 0.000 0.987 216 K CB 0.483 32.872 32.500 -0.186 0.000 0.800 216 K HN 0.706 nan 8.250 nan 0.000 0.486 217 W N -0.533 120.790 121.300 0.039 0.000 3.066 217 W HA 0.397 5.074 4.660 0.027 0.000 0.330 217 W C -0.118 176.485 176.519 0.140 0.000 1.253 217 W CA -0.693 56.691 57.345 0.066 0.000 1.187 217 W CB 0.372 29.812 29.460 -0.033 0.000 1.434 217 W HN -0.348 nan 8.180 nan 0.000 0.572 218 K N 0.014 120.779 120.400 0.608 0.000 2.329 218 K HA 0.191 4.528 4.320 0.028 0.000 0.198 218 K C -0.267 176.697 176.600 0.605 0.000 1.085 218 K CA 0.410 56.978 56.287 0.468 0.000 0.961 218 K CB 1.008 33.707 32.500 0.332 0.000 0.971 218 K HN 0.169 nan 8.250 nan 0.000 0.502 219 F N 1.071 121.239 119.950 0.363 0.000 2.563 219 F HA 0.559 5.103 4.527 0.028 0.000 0.316 219 F C -1.743 173.956 175.800 -0.167 0.000 1.076 219 F CA -1.435 56.637 58.000 0.120 0.000 0.921 219 F CB 1.688 40.717 39.000 0.048 0.000 1.209 219 F HN -0.255 nan 8.300 nan 0.000 0.462 220 L N 4.838 125.393 121.223 -1.115 0.000 2.639 220 L HA 0.443 4.800 4.340 0.028 0.000 0.264 220 L C -1.753 174.611 176.870 -0.843 0.000 0.948 220 L CA -0.087 54.154 54.840 -0.998 0.000 0.912 220 L CB 1.810 42.938 42.059 -1.552 0.000 1.294 220 L HN 0.725 nan 8.230 nan 0.000 0.412 221 E N 3.186 123.101 120.200 -0.476 0.000 2.263 221 E HA 0.639 5.006 4.350 0.028 0.000 0.268 221 E C -1.718 174.847 176.600 -0.059 0.000 0.884 221 E CA -0.531 55.695 56.400 -0.291 0.000 0.766 221 E CB 1.283 30.886 29.700 -0.162 0.000 1.196 221 E HN 0.823 nan 8.360 nan 0.000 0.416 222 H N 1.199 120.198 119.070 -0.119 0.000 3.008 222 H HA 0.456 5.030 4.556 0.030 0.000 0.354 222 H C -0.391 174.933 175.328 -0.006 0.000 1.252 222 H CA -1.008 55.009 56.048 -0.052 0.000 1.117 222 H CB 1.008 30.740 29.762 -0.050 0.000 1.857 222 H HN 0.132 nan 8.280 nan 0.000 0.547 223 K N 1.056 121.528 120.400 0.120 0.000 2.417 223 K HA 0.249 4.586 4.320 0.028 0.000 0.196 223 K C 0.605 177.425 176.600 0.365 0.000 1.023 223 K CA 0.711 57.063 56.287 0.109 0.000 1.122 223 K CB 0.192 32.599 32.500 -0.155 0.000 0.850 223 K HN 0.977 nan 8.250 nan 0.000 0.521 224 G N 2.738 111.816 108.800 0.464 0.000 2.725 224 G HA2 -0.212 3.765 3.960 0.028 0.000 0.220 224 G HA3 -0.212 3.765 3.960 0.028 0.000 0.220 224 G C -2.856 172.253 174.900 0.348 0.000 1.357 224 G CA -0.820 44.536 45.100 0.426 0.000 0.866 224 G HN 0.044 nan 8.290 nan 0.000 0.548 225 P HA 0.565 nan 4.420 nan 0.000 0.281 225 P C -0.407 176.718 177.300 -0.292 0.000 1.264 225 P CA -0.458 62.586 63.100 -0.094 0.000 0.824 225 P CB 1.642 33.132 31.700 -0.350 0.000 1.092 226 V N 2.501 122.220 119.914 -0.325 0.000 2.383 226 V HA 0.225 4.362 4.120 0.028 0.000 0.275 226 V C 0.234 176.042 176.094 -0.476 0.000 1.036 226 V CA -0.253 61.820 62.300 -0.379 0.000 0.889 226 V CB -0.199 31.496 31.823 -0.212 0.000 0.985 226 V HN 0.347 nan 8.190 nan 0.000 0.459 227 F N 2.892 122.768 119.950 -0.123 0.000 2.389 227 F HA 0.591 5.137 4.527 0.031 0.000 0.337 227 F C 0.973 176.712 175.800 -0.102 0.000 1.112 227 F CA -0.271 57.656 58.000 -0.122 0.000 1.192 227 F CB 0.838 39.768 39.000 -0.116 0.000 1.185 227 F HN 0.557 nan 8.300 nan 0.000 0.552 228 A N 4.376 127.237 122.820 0.068 0.000 2.498 228 A HA 0.318 4.655 4.320 0.028 0.000 0.239 228 A C -2.040 175.590 177.584 0.077 0.000 1.068 228 A CA -1.183 50.876 52.037 0.036 0.000 0.766 228 A CB -0.842 18.175 19.000 0.028 0.000 1.003 228 A HN 0.519 nan 8.150 nan 0.000 0.497 229 P HA 0.163 nan 4.420 nan 0.000 0.267 229 P C -2.377 174.978 177.300 0.091 0.000 1.200 229 P CA -0.673 62.469 63.100 0.069 0.000 0.772 229 P CB -0.417 31.317 31.700 0.057 0.000 0.855 230 P HA -0.030 nan 4.420 nan 0.000 0.269 230 P C -0.456 176.926 177.300 0.137 0.000 1.217 230 P CA -0.021 63.142 63.100 0.105 0.000 0.783 230 P CB 0.264 32.008 31.700 0.072 0.000 0.898 231 Y N 1.144 121.479 120.300 0.058 0.000 2.526 231 Y HA 0.063 4.629 4.550 0.028 0.000 0.330 231 Y C 0.392 176.329 175.900 0.061 0.000 1.156 231 Y CA 0.130 58.267 58.100 0.062 0.000 1.419 231 Y CB 0.296 38.782 38.460 0.043 0.000 1.250 231 Y HN 0.324 nan 8.280 nan 0.000 0.540 232 E N 8.670 128.508 120.200 -0.604 0.000 2.081 232 E HA 0.266 4.633 4.350 0.028 0.000 0.276 232 E C -2.391 173.694 176.600 -0.859 0.000 0.950 232 E CA -2.060 54.043 56.400 -0.494 0.000 0.776 232 E CB 0.778 30.366 29.700 -0.188 0.000 1.094 232 E HN 0.551 nan 8.360 nan 0.000 0.402 233 P HA -0.031 nan 4.420 nan 0.000 0.269 233 P C -0.406 176.784 177.300 -0.183 0.000 1.209 233 P CA -0.012 62.879 63.100 -0.349 0.000 0.776 233 P CB 0.563 32.206 31.700 -0.095 0.000 0.876 234 L N 4.289 125.468 121.223 -0.073 0.000 2.485 234 L HA 0.142 4.500 4.340 0.028 0.000 0.275 234 L C -1.275 175.482 176.870 -0.189 0.000 1.207 234 L CA -1.385 53.360 54.840 -0.158 0.000 0.855 234 L CB -0.457 41.527 42.059 -0.125 0.000 1.114 234 L HN 0.366 nan 8.230 nan 0.000 0.485 235 P HA 0.007 nan 4.420 nan 0.000 0.275 235 P C 0.341 177.544 177.300 -0.163 0.000 1.270 235 P CA -0.418 62.566 63.100 -0.193 0.000 0.791 235 P CB 0.702 32.282 31.700 -0.200 0.000 1.089 236 E N 0.495 120.632 120.200 -0.105 0.000 2.058 236 E HA -0.238 4.129 4.350 0.028 0.000 0.194 236 E C 1.494 178.045 176.600 -0.081 0.000 0.997 236 E CA 1.555 57.910 56.400 -0.076 0.000 0.801 236 E CB -0.209 29.462 29.700 -0.048 0.000 0.746 236 E HN 0.442 nan 8.360 nan 0.000 0.450 237 N N 0.173 118.820 118.700 -0.088 0.000 2.512 237 N HA -0.074 4.683 4.740 0.028 0.000 0.183 237 N C 0.138 175.597 175.510 -0.086 0.000 1.073 237 N CA 0.385 53.395 53.050 -0.067 0.000 0.911 237 N CB 0.012 38.474 38.487 -0.041 0.000 0.964 237 N HN -0.055 nan 8.380 nan 0.000 0.447 238 V N 1.146 120.961 119.914 -0.165 0.000 2.304 238 V HA 0.213 4.350 4.120 0.028 0.000 0.262 238 V C 0.104 176.142 176.094 -0.095 0.000 1.061 238 V CA -0.634 61.562 62.300 -0.174 0.000 0.872 238 V CB -0.023 31.545 31.823 -0.425 0.000 1.077 238 V HN 0.007 nan 8.190 nan 0.000 0.480 239 K N 3.574 123.937 120.400 -0.060 0.000 2.118 239 K HA 0.555 4.892 4.320 0.028 0.000 0.267 239 K C -0.702 175.817 176.600 -0.136 0.000 0.991 239 K CA -0.345 55.844 56.287 -0.163 0.000 0.916 239 K CB 1.219 33.499 32.500 -0.367 0.000 1.041 239 K HN 0.453 nan 8.250 nan 0.000 0.455 240 F N 2.774 122.536 119.950 -0.314 0.000 2.450 240 F HA 0.466 5.010 4.527 0.028 0.000 0.332 240 F C -1.280 174.286 175.800 -0.390 0.000 1.093 240 F CA -0.704 57.183 58.000 -0.188 0.000 1.003 240 F CB 0.697 39.680 39.000 -0.028 0.000 1.151 240 F HN 0.447 nan 8.300 nan 0.000 0.474 241 Y N 5.324 125.068 120.300 -0.927 0.000 2.391 241 Y HA 0.424 4.991 4.550 0.028 0.000 0.341 241 Y C -1.461 173.904 175.900 -0.891 0.000 0.965 241 Y CA -0.913 56.776 58.100 -0.686 0.000 1.067 241 Y CB 1.675 39.927 38.460 -0.348 0.000 1.199 241 Y HN 0.586 nan 8.280 nan 0.000 0.450 242 Y N 3.098 123.142 120.300 -0.426 0.000 2.361 242 Y HA 0.347 4.913 4.550 0.028 0.000 0.337 242 Y C 0.138 175.989 175.900 -0.082 0.000 0.965 242 Y CA -1.263 56.692 58.100 -0.241 0.000 1.091 242 Y CB 1.205 39.615 38.460 -0.084 0.000 1.182 242 Y HN 0.776 nan 8.280 nan 0.000 0.450 243 D N 4.410 124.440 120.400 -0.616 0.000 2.811 243 D HA -0.203 4.454 4.640 0.028 0.000 0.231 243 D C 1.119 177.323 176.300 -0.160 0.000 1.157 243 D CA 2.139 55.911 54.000 -0.381 0.000 0.716 243 D CB -1.145 39.477 40.800 -0.296 0.000 1.077 243 D HN 1.365 nan 8.370 nan 0.000 0.428 244 G N -0.836 107.879 108.800 -0.141 0.000 2.212 244 G HA2 -0.364 3.613 3.960 0.028 0.000 0.266 244 G HA3 -0.364 3.613 3.960 0.028 0.000 0.266 244 G C 0.352 175.266 174.900 0.023 0.000 0.978 244 G CA 0.874 45.911 45.100 -0.104 0.000 0.632 244 G HN 0.578 nan 8.290 nan 0.000 0.537 245 K N 0.303 120.762 120.400 0.098 0.000 2.164 245 K HA 0.618 4.955 4.320 0.028 0.000 0.258 245 K C 0.532 177.242 176.600 0.183 0.000 0.951 245 K CA -0.928 55.454 56.287 0.158 0.000 0.844 245 K CB 2.648 35.205 32.500 0.094 0.000 1.099 245 K HN 0.048 nan 8.250 nan 0.000 0.435 246 V N 3.509 123.501 119.914 0.130 0.000 2.694 246 V HA 0.025 4.162 4.120 0.028 0.000 0.306 246 V C 0.134 176.198 176.094 -0.050 0.000 1.054 246 V CA 0.480 62.711 62.300 -0.117 0.000 1.161 246 V CB 0.145 31.921 31.823 -0.078 0.000 0.916 246 V HN 0.792 nan 8.190 nan 0.000 0.490 247 M N 5.656 125.220 119.600 -0.061 0.000 2.255 247 M HA 0.389 4.886 4.480 0.028 0.000 0.275 247 M C -0.877 175.518 176.300 0.158 0.000 1.050 247 M CA -0.724 54.632 55.300 0.092 0.000 0.978 247 M CB 1.702 34.424 32.600 0.203 0.000 1.761 247 M HN 0.781 nan 8.290 nan 0.000 0.479 248 K N 5.291 125.742 120.400 0.084 0.000 2.248 248 K HA 0.584 4.921 4.320 0.028 0.000 0.281 248 K C -1.374 175.260 176.600 0.057 0.000 1.054 248 K CA -0.603 55.724 56.287 0.066 0.000 0.903 248 K CB 0.956 33.470 32.500 0.024 0.000 1.077 248 K HN 0.640 nan 8.250 nan 0.000 0.474 249 L N 2.591 123.843 121.223 0.049 0.000 2.375 249 L HA 0.176 4.533 4.340 0.028 0.000 0.271 249 L C 0.606 177.483 176.870 0.011 0.000 1.107 249 L CA -0.759 54.081 54.840 -0.000 0.000 0.806 249 L CB 1.555 43.582 42.059 -0.052 0.000 1.146 249 L HN 0.870 nan 8.230 nan 0.000 0.447 250 S N 1.310 117.004 115.700 -0.010 0.000 2.572 250 S HA 0.145 4.633 4.470 0.028 0.000 0.279 250 S C -1.876 172.741 174.600 0.028 0.000 1.341 250 S CA -1.006 57.195 58.200 0.001 0.000 1.043 250 S CB 0.839 64.023 63.200 -0.027 0.000 0.887 250 S HN 0.430 nan 8.310 nan 0.000 0.516 251 P HA -0.171 nan 4.420 nan 0.000 0.218 251 P C 1.371 178.677 177.300 0.010 0.000 1.154 251 P CA 1.462 64.639 63.100 0.128 0.000 0.872 251 P CB 0.074 31.868 31.700 0.156 0.000 0.790 252 K N -0.882 119.510 120.400 -0.013 0.000 2.057 252 K HA -0.094 4.243 4.320 0.028 0.000 0.207 252 K C 2.001 178.571 176.600 -0.050 0.000 1.049 252 K CA 1.528 57.784 56.287 -0.051 0.000 0.931 252 K CB -0.511 31.971 32.500 -0.029 0.000 0.714 252 K HN 0.003 nan 8.250 nan 0.000 0.440 253 A N 0.430 123.246 122.820 -0.007 0.000 1.975 253 A HA -0.104 4.233 4.320 0.028 0.000 0.215 253 A C 1.920 179.617 177.584 0.188 0.000 1.170 253 A CA 1.122 53.231 52.037 0.120 0.000 0.656 253 A CB -0.319 18.672 19.000 -0.015 0.000 0.821 253 A HN 0.422 nan 8.150 nan 0.000 0.449 254 E N -0.101 120.114 120.200 0.025 0.000 2.110 254 E HA -0.240 4.127 4.350 0.028 0.000 0.193 254 E C 1.960 178.443 176.600 -0.194 0.000 0.988 254 E CA 1.301 57.703 56.400 0.002 0.000 0.804 254 E CB -0.091 29.671 29.700 0.105 0.000 0.745 254 E HN 0.763 nan 8.360 nan 0.000 0.458 255 E N -0.149 119.709 120.200 -0.569 0.000 2.051 255 E HA -0.177 4.190 4.350 0.028 0.000 0.192 255 E C 2.048 178.047 176.600 -1.001 0.000 0.991 255 E CA 1.518 57.226 56.400 -1.153 0.000 0.799 255 E CB 0.132 29.065 29.700 -1.279 0.000 0.748 255 E HN 0.139 nan 8.360 nan 0.000 0.449 256 V N 1.168 120.794 119.914 -0.481 0.000 2.490 256 V HA -0.233 3.904 4.120 0.028 0.000 0.250 256 V C 2.392 178.365 176.094 -0.201 0.000 1.061 256 V CA 1.647 63.827 62.300 -0.201 0.000 1.064 256 V CB -0.709 31.146 31.823 0.054 0.000 0.670 256 V HN 0.433 nan 8.190 nan 0.000 0.461 257 A N 0.985 123.644 122.820 -0.268 0.000 1.930 257 A HA -0.187 4.150 4.320 0.028 0.000 0.217 257 A C 2.510 180.092 177.584 -0.004 0.000 1.175 257 A CA 2.175 54.117 52.037 -0.159 0.000 0.627 257 A CB -0.893 18.127 19.000 0.033 0.000 0.815 257 A HN 0.629 nan 8.150 nan 0.000 0.443 258 T N -3.000 111.507 114.554 -0.078 0.000 2.867 258 T HA -0.117 4.250 4.350 0.028 0.000 0.268 258 T C 1.541 176.219 174.700 -0.038 0.000 1.057 258 T CA 1.372 63.491 62.100 0.032 0.000 1.136 258 T CB -0.564 68.311 68.868 0.013 0.000 0.874 258 T HN 0.200 nan 8.240 nan 0.000 0.466 259 F N 0.691 120.614 119.950 -0.045 0.000 2.146 259 F HA 0.204 4.749 4.527 0.031 0.000 0.298 259 F C 2.053 177.793 175.800 -0.099 0.000 1.096 259 F CA -0.495 57.467 58.000 -0.064 0.000 1.275 259 F CB -1.311 37.694 39.000 0.009 0.000 1.008 259 F HN 0.170 nan 8.300 nan 0.000 0.480 260 F N 0.611 120.427 119.950 -0.224 0.000 2.163 260 F HA -0.003 4.541 4.527 0.029 0.000 0.297 260 F C 2.350 177.884 175.800 -0.444 0.000 1.094 260 F CA 1.098 58.753 58.000 -0.576 0.000 1.290 260 F CB -0.587 37.618 39.000 -1.325 0.000 1.017 260 F HN -0.081 nan 8.300 nan 0.000 0.483 261 A N 0.098 122.817 122.820 -0.168 0.000 1.933 261 A HA -0.221 4.116 4.320 0.028 0.000 0.218 261 A C 2.200 179.787 177.584 0.006 0.000 1.175 261 A CA 1.814 53.857 52.037 0.011 0.000 0.628 261 A CB -0.668 18.530 19.000 0.329 0.000 0.814 261 A HN 0.427 nan 8.150 nan 0.000 0.444 262 K N -1.244 119.143 120.400 -0.022 0.000 2.365 262 K HA 0.089 4.426 4.320 0.028 0.000 0.199 262 K C 1.254 177.804 176.600 -0.083 0.000 1.045 262 K CA 1.084 57.343 56.287 -0.047 0.000 0.962 262 K CB -0.108 32.326 32.500 -0.110 0.000 0.759 262 K HN 0.520 nan 8.250 nan 0.000 0.469 263 M N 0.066 119.567 119.600 -0.165 0.000 2.356 263 M HA 0.058 4.556 4.480 0.028 0.000 0.262 263 M C 1.082 177.134 176.300 -0.414 0.000 1.097 263 M CA -0.050 55.134 55.300 -0.194 0.000 0.991 263 M CB 0.414 32.905 32.600 -0.181 0.000 1.450 263 M HN 0.002 nan 8.290 nan 0.000 0.495 264 L N 1.000 121.983 121.223 -0.400 0.000 2.261 264 L HA -0.214 4.143 4.340 0.028 0.000 0.216 264 L C 1.515 178.193 176.870 -0.321 0.000 1.114 264 L CA 1.760 56.368 54.840 -0.386 0.000 0.777 264 L CB -0.333 41.607 42.059 -0.199 0.000 0.910 264 L HN 0.235 nan 8.230 nan 0.000 0.440 265 D N -2.234 117.962 120.400 -0.339 0.000 2.277 265 D HA -0.040 4.617 4.640 0.028 0.000 0.208 265 D C 0.575 176.613 176.300 -0.436 0.000 0.962 265 D CA 0.507 54.294 54.000 -0.354 0.000 0.865 265 D CB -0.147 40.431 40.800 -0.370 0.000 0.939 265 D HN 0.423 nan 8.370 nan 0.000 0.510 266 H N 0.370 119.135 119.070 -0.508 0.000 2.615 266 H HA 0.117 4.689 4.556 0.027 0.000 0.363 266 H C 1.219 176.177 175.328 -0.617 0.000 1.148 266 H CA 0.076 55.713 56.048 -0.685 0.000 1.401 266 H CB 1.181 30.139 29.762 -1.340 0.000 1.461 266 H HN -0.067 nan 8.280 nan 0.000 0.588 267 E N 1.505 121.521 120.200 -0.306 0.000 2.274 267 E HA -0.163 4.204 4.350 0.028 0.000 0.194 267 E C 1.194 177.682 176.600 -0.187 0.000 0.996 267 E CA 0.549 56.830 56.400 -0.199 0.000 0.840 267 E CB 0.038 29.684 29.700 -0.090 0.000 0.772 267 E HN 0.718 nan 8.360 nan 0.000 0.491 268 Y N 0.417 120.578 120.300 -0.232 0.000 2.483 268 Y HA -0.107 4.458 4.550 0.027 0.000 0.291 268 Y C 2.221 177.787 175.900 -0.556 0.000 1.143 268 Y CA 1.268 59.162 58.100 -0.345 0.000 1.289 268 Y CB -1.504 36.717 38.460 -0.398 0.000 0.983 268 Y HN -0.096 nan 8.280 nan 0.000 0.556 269 T N -2.906 111.341 114.554 -0.511 0.000 3.113 269 T HA -0.085 4.282 4.350 0.028 0.000 0.263 269 T C 1.444 176.117 174.700 -0.044 0.000 1.143 269 T CA 1.014 62.825 62.100 -0.482 0.000 1.090 269 T CB -0.895 67.495 68.868 -0.797 0.000 0.922 269 T HN 0.609 nan 8.240 nan 0.000 0.521 270 T N -1.597 112.940 114.554 -0.028 0.000 3.060 270 T HA 0.274 4.641 4.350 0.028 0.000 0.249 270 T C 0.611 175.388 174.700 0.129 0.000 1.079 270 T CA -0.450 61.692 62.100 0.070 0.000 1.013 270 T CB -0.225 68.657 68.868 0.024 0.000 0.975 270 T HN 0.313 nan 8.240 nan 0.000 0.518 271 K N 1.899 122.392 120.400 0.155 0.000 2.350 271 K HA 0.169 4.506 4.320 0.028 0.000 0.279 271 K C 1.078 177.830 176.600 0.254 0.000 1.027 271 K CA -0.448 55.956 56.287 0.195 0.000 0.969 271 K CB 0.860 33.483 32.500 0.207 0.000 0.954 271 K HN 0.029 nan 8.250 nan 0.000 0.474 272 E N 2.326 122.644 120.200 0.197 0.000 2.086 272 E HA -0.234 4.133 4.350 0.028 0.000 0.200 272 E C 1.717 178.446 176.600 0.216 0.000 1.012 272 E CA 1.736 58.250 56.400 0.189 0.000 0.812 272 E CB -0.009 29.775 29.700 0.140 0.000 0.743 272 E HN 0.567 nan 8.360 nan 0.000 0.453 273 I N -0.141 120.557 120.570 0.213 0.000 2.252 273 I HA -0.251 3.937 4.170 0.028 0.000 0.245 273 I C 2.401 178.664 176.117 0.242 0.000 1.102 273 I CA 0.825 62.246 61.300 0.203 0.000 1.385 273 I CB -0.347 37.760 38.000 0.178 0.000 1.064 273 I HN 0.020 nan 8.210 nan 0.000 0.414 274 F N 1.885 121.947 119.950 0.185 0.000 2.102 274 F HA -0.219 4.324 4.527 0.027 0.000 0.298 274 F C 2.735 178.731 175.800 0.327 0.000 1.105 274 F CA 1.695 59.831 58.000 0.225 0.000 1.239 274 F CB -0.146 38.980 39.000 0.210 0.000 0.991 274 F HN -0.154 nan 8.300 nan 0.000 0.474 275 R N 0.055 120.882 120.500 0.545 0.000 2.092 275 R HA -0.155 4.202 4.340 0.028 0.000 0.231 275 R C 2.297 178.837 176.300 0.399 0.000 1.119 275 R CA 1.549 57.955 56.100 0.510 0.000 0.970 275 R CB -0.420 30.136 30.300 0.427 0.000 0.864 275 R HN 0.264 nan 8.270 nan 0.000 0.440 276 K N 1.194 121.769 120.400 0.293 0.000 2.002 276 K HA -0.147 4.190 4.320 0.028 0.000 0.209 276 K C 1.570 178.293 176.600 0.206 0.000 1.048 276 K CA 1.929 58.359 56.287 0.239 0.000 0.930 276 K CB -0.085 32.521 32.500 0.177 0.000 0.714 276 K HN 0.182 nan 8.250 nan 0.000 0.438 277 N N -0.394 118.394 118.700 0.147 0.000 2.120 277 N HA -0.168 4.589 4.740 0.028 0.000 0.188 277 N C 1.718 177.265 175.510 0.062 0.000 1.024 277 N CA 1.271 54.364 53.050 0.071 0.000 0.852 277 N CB -0.217 38.281 38.487 0.019 0.000 1.003 277 N HN 0.141 nan 8.380 nan 0.000 0.424 278 F N 1.268 121.201 119.950 -0.028 0.000 2.046 278 F HA -0.179 4.365 4.527 0.029 0.000 0.297 278 F C 2.017 177.901 175.800 0.140 0.000 1.123 278 F CA 1.242 59.241 58.000 -0.002 0.000 1.199 278 F CB -0.637 38.364 39.000 0.001 0.000 0.972 278 F HN -0.044 nan 8.300 nan 0.000 0.474 279 F N 1.457 121.368 119.950 -0.065 0.000 2.161 279 F HA -0.189 4.355 4.527 0.028 0.000 0.300 279 F C 2.535 178.296 175.800 -0.066 0.000 1.089 279 F CA 2.204 60.182 58.000 -0.036 0.000 1.282 279 F CB -0.717 38.382 39.000 0.165 0.000 1.010 279 F HN 0.024 nan 8.300 nan 0.000 0.485 280 K N -0.100 120.238 120.400 -0.104 0.000 2.057 280 K HA -0.197 4.140 4.320 0.028 0.000 0.207 280 K C 1.713 178.179 176.600 -0.224 0.000 1.049 280 K CA 1.972 58.166 56.287 -0.156 0.000 0.931 280 K CB -0.255 32.226 32.500 -0.031 0.000 0.714 280 K HN 0.156 nan 8.250 nan 0.000 0.440 281 D N -0.628 119.650 120.400 -0.203 0.000 2.194 281 D HA -0.131 4.526 4.640 0.028 0.000 0.204 281 D C 1.369 177.549 176.300 -0.199 0.000 0.964 281 D CA 0.544 54.438 54.000 -0.176 0.000 0.846 281 D CB -0.170 40.559 40.800 -0.117 0.000 0.962 281 D HN 0.358 nan 8.370 nan 0.000 0.490 282 W N 2.217 123.144 121.300 -0.621 0.000 2.388 282 W HA -0.035 4.643 4.660 0.030 0.000 0.294 282 W C 1.894 178.114 176.519 -0.498 0.000 1.212 282 W CA 0.648 57.621 57.345 -0.621 0.000 1.271 282 W CB -0.116 28.801 29.460 -0.906 0.000 1.126 282 W HN -0.181 nan 8.180 nan 0.000 0.535 283 R N 0.548 120.709 120.500 -0.565 0.000 2.091 283 R HA -0.145 4.212 4.340 0.028 0.000 0.238 283 R C 1.981 178.070 176.300 -0.352 0.000 1.136 283 R CA 1.567 57.319 56.100 -0.579 0.000 0.959 283 R CB -0.793 29.167 30.300 -0.567 0.000 0.856 283 R HN 0.290 nan 8.270 nan 0.000 0.437 284 K N 0.325 120.573 120.400 -0.252 0.000 2.211 284 K HA -0.136 4.201 4.320 0.028 0.000 0.203 284 K C 1.651 178.167 176.600 -0.141 0.000 1.050 284 K CA 1.055 57.243 56.287 -0.166 0.000 0.945 284 K CB 0.046 32.473 32.500 -0.122 0.000 0.732 284 K HN 0.039 nan 8.250 nan 0.000 0.451 285 E N 0.041 120.154 120.200 -0.144 0.000 2.442 285 E HA 0.105 4.472 4.350 0.028 0.000 0.195 285 E C 0.226 176.740 176.600 -0.143 0.000 1.030 285 E CA 0.264 56.606 56.400 -0.098 0.000 0.869 285 E CB 0.238 29.930 29.700 -0.013 0.000 0.857 285 E HN 0.177 nan 8.360 nan 0.000 0.505 286 M N 0.507 119.960 119.600 -0.245 0.000 2.255 286 M HA 0.133 4.630 4.480 0.028 0.000 0.336 286 M C 0.629 176.814 176.300 -0.192 0.000 1.135 286 M CA -0.242 54.891 55.300 -0.278 0.000 1.145 286 M CB 1.055 33.397 32.600 -0.430 0.000 1.473 286 M HN -0.005 nan 8.290 nan 0.000 0.462 287 T N -1.547 112.909 114.554 -0.163 0.000 2.788 287 T HA 0.220 4.587 4.350 0.028 0.000 0.280 287 T C 0.614 175.236 174.700 -0.130 0.000 0.984 287 T CA -0.627 61.401 62.100 -0.120 0.000 0.972 287 T CB 0.397 69.209 68.868 -0.093 0.000 1.039 287 T HN 0.672 nan 8.240 nan 0.000 0.530 288 N N 0.230 118.870 118.700 -0.100 0.000 2.244 288 N HA -0.048 4.709 4.740 0.028 0.000 0.183 288 N C 1.678 177.132 175.510 -0.094 0.000 1.016 288 N CA 0.937 53.930 53.050 -0.094 0.000 0.866 288 N CB -0.157 38.288 38.487 -0.070 0.000 0.980 288 N HN 0.689 nan 8.380 nan 0.000 0.430 289 E N 0.793 120.941 120.200 -0.087 0.000 2.152 289 E HA -0.099 4.268 4.350 0.028 0.000 0.192 289 E C 1.401 177.936 176.600 -0.109 0.000 0.983 289 E CA 0.837 57.189 56.400 -0.080 0.000 0.818 289 E CB 0.006 29.668 29.700 -0.063 0.000 0.758 289 E HN 0.443 nan 8.360 nan 0.000 0.467 290 E N 0.449 120.564 120.200 -0.141 0.000 2.158 290 E HA -0.032 4.335 4.350 0.028 0.000 0.191 290 E C 1.706 178.156 176.600 -0.250 0.000 0.982 290 E CA 0.491 56.771 56.400 -0.199 0.000 0.823 290 E CB 0.075 29.637 29.700 -0.229 0.000 0.766 290 E HN 0.100 nan 8.360 nan 0.000 0.468 291 K N 0.638 120.907 120.400 -0.218 0.000 2.211 291 K HA -0.049 4.288 4.320 0.028 0.000 0.203 291 K C 1.510 178.022 176.600 -0.146 0.000 1.050 291 K CA 0.684 56.846 56.287 -0.207 0.000 0.945 291 K CB 0.095 32.489 32.500 -0.178 0.000 0.732 291 K HN 0.023 nan 8.250 nan 0.000 0.451 292 N N 0.649 119.275 118.700 -0.122 0.000 2.409 292 N HA -0.025 4.732 4.740 0.028 0.000 0.179 292 N C 1.633 177.088 175.510 -0.093 0.000 1.032 292 N CA 0.838 53.838 53.050 -0.083 0.000 0.898 292 N CB 0.114 38.564 38.487 -0.063 0.000 0.971 292 N HN 0.213 nan 8.380 nan 0.000 0.441 293 I N 0.373 120.845 120.570 -0.164 0.000 2.499 293 I HA 0.051 4.238 4.170 0.028 0.000 0.243 293 I C 0.422 176.242 176.117 -0.495 0.000 1.085 293 I CA 0.374 61.530 61.300 -0.240 0.000 1.422 293 I CB 0.048 37.900 38.000 -0.247 0.000 1.165 293 I HN -0.137 nan 8.210 nan 0.000 0.440 294 I N 2.682 122.904 120.570 -0.579 0.000 2.349 294 I HA -0.032 4.155 4.170 0.028 0.000 0.302 294 I C 1.595 177.699 176.117 -0.022 0.000 1.180 294 I CA 0.026 60.971 61.300 -0.591 0.000 1.405 294 I CB 0.077 37.796 38.000 -0.469 0.000 1.474 294 I HN 0.317 nan 8.210 nan 0.000 0.632 295 T N 1.471 116.087 114.554 0.104 0.000 3.014 295 T HA 0.037 4.404 4.350 0.028 0.000 0.263 295 T C 0.549 175.344 174.700 0.158 0.000 1.078 295 T CA 0.346 62.564 62.100 0.196 0.000 1.135 295 T CB -0.238 68.719 68.868 0.148 0.000 0.895 295 T HN 0.691 nan 8.240 nan 0.000 0.480 296 N N -0.840 117.862 118.700 0.003 0.000 2.610 296 N HA 0.472 5.229 4.740 0.028 0.000 0.264 296 N C 0.122 175.370 175.510 -0.438 0.000 1.348 296 N CA -0.981 51.749 53.050 -0.534 0.000 0.819 296 N CB 1.277 39.649 38.487 -0.192 0.000 1.521 296 N HN -0.052 nan 8.380 nan 0.000 0.497 297 L N 0.652 121.488 121.223 -0.646 0.000 2.131 297 L HA 0.228 4.586 4.340 0.028 0.000 0.206 297 L C 1.461 178.457 176.870 0.209 0.000 1.087 297 L CA 1.686 56.553 54.840 0.045 0.000 0.767 297 L CB -0.770 41.369 42.059 0.133 0.000 0.917 297 L HN 0.766 nan 8.230 nan 0.000 0.441 298 S N -0.594 115.155 115.700 0.082 0.000 2.442 298 S HA -0.147 4.340 4.470 0.028 0.000 0.236 298 S C 1.807 176.435 174.600 0.046 0.000 1.007 298 S CA 1.037 59.296 58.200 0.099 0.000 0.965 298 S CB -0.228 63.004 63.200 0.054 0.000 0.773 298 S HN 0.300 nan 8.310 nan 0.000 0.504 299 K N 0.479 120.868 120.400 -0.020 0.000 2.444 299 K HA 0.197 4.534 4.320 0.028 0.000 0.193 299 K C -0.212 176.233 176.600 -0.257 0.000 1.024 299 K CA -0.049 56.097 56.287 -0.235 0.000 1.077 299 K CB -0.070 32.125 32.500 -0.507 0.000 0.833 299 K HN 0.297 nan 8.250 nan 0.000 0.517 300 C N 0.911 120.236 119.300 0.041 0.000 2.466 300 C HA 0.348 4.826 4.460 0.028 0.000 0.379 300 C C -0.078 174.840 174.990 -0.120 0.000 1.251 300 C CA -1.079 57.956 59.018 0.027 0.000 2.263 300 C CB 0.606 28.539 27.740 0.322 0.000 2.511 300 C HN 0.374 nan 8.230 nan 0.000 0.573 301 D N 0.050 120.248 120.400 -0.338 0.000 2.505 301 D HA 0.461 5.118 4.640 0.028 0.000 0.250 301 D C -0.376 175.872 176.300 -0.086 0.000 1.164 301 D CA -0.450 53.478 54.000 -0.120 0.000 0.870 301 D CB 0.426 41.190 40.800 -0.060 0.000 1.160 301 D HN 0.432 nan 8.370 nan 0.000 0.549 302 F N 1.149 121.304 119.950 0.341 0.000 2.664 302 F HA 0.083 4.628 4.527 0.030 0.000 0.303 302 F C 2.448 178.411 175.800 0.273 0.000 1.092 302 F CA -0.005 58.224 58.000 0.381 0.000 1.305 302 F CB 0.089 39.325 39.000 0.394 0.000 1.054 302 F HN 0.361 nan 8.300 nan 0.000 0.565 303 T N -1.979 112.784 114.554 0.348 0.000 2.699 303 T HA -0.297 4.070 4.350 0.028 0.000 0.268 303 T C 1.822 176.652 174.700 0.216 0.000 1.036 303 T CA 1.624 63.865 62.100 0.236 0.000 1.147 303 T CB -0.363 68.594 68.868 0.149 0.000 0.862 303 T HN 0.362 nan 8.240 nan 0.000 0.446 304 Q N 0.153 120.092 119.800 0.232 0.000 2.119 304 Q HA 0.087 4.444 4.340 0.028 0.000 0.201 304 Q C 2.500 178.614 176.000 0.189 0.000 0.972 304 Q CA 1.293 57.211 55.803 0.191 0.000 0.847 304 Q CB -0.272 28.583 28.738 0.195 0.000 0.903 304 Q HN 0.617 nan 8.270 nan 0.000 0.433 305 M N -0.659 119.097 119.600 0.260 0.000 2.175 305 M HA -0.147 4.350 4.480 0.028 0.000 0.264 305 M C 2.400 178.909 176.300 0.349 0.000 1.063 305 M CA 1.074 56.547 55.300 0.288 0.000 1.119 305 M CB -0.224 32.647 32.600 0.451 0.000 1.377 305 M HN 0.085 nan 8.290 nan 0.000 0.415 306 S N 0.180 116.083 115.700 0.338 0.000 2.368 306 S HA -0.163 4.324 4.470 0.028 0.000 0.224 306 S C 1.844 176.567 174.600 0.205 0.000 1.029 306 S CA 1.333 59.705 58.200 0.286 0.000 0.988 306 S CB -0.077 63.241 63.200 0.197 0.000 0.838 306 S HN 0.496 nan 8.310 nan 0.000 0.462 307 Q N -0.996 118.900 119.800 0.159 0.000 2.119 307 Q HA -0.119 4.238 4.340 0.028 0.000 0.201 307 Q C 1.874 177.926 176.000 0.088 0.000 0.972 307 Q CA 1.748 57.615 55.803 0.106 0.000 0.847 307 Q CB -0.326 28.471 28.738 0.097 0.000 0.903 307 Q HN 0.830 nan 8.270 nan 0.000 0.433 308 Y N 0.036 120.295 120.300 -0.067 0.000 2.145 308 Y HA -0.266 4.302 4.550 0.030 0.000 0.286 308 Y C 1.596 177.374 175.900 -0.203 0.000 1.145 308 Y CA 1.437 59.418 58.100 -0.197 0.000 1.148 308 Y CB -0.112 38.123 38.460 -0.376 0.000 0.981 308 Y HN -0.002 nan 8.280 nan 0.000 0.507 309 F N 0.842 120.758 119.950 -0.056 0.000 2.269 309 F HA -0.115 4.430 4.527 0.030 0.000 0.301 309 F C 2.148 177.870 175.800 -0.129 0.000 1.082 309 F CA 1.422 59.333 58.000 -0.148 0.000 1.360 309 F CB -0.480 38.529 39.000 0.016 0.000 1.041 309 F HN 0.017 nan 8.300 nan 0.000 0.512 310 K N -0.273 120.167 120.400 0.066 0.000 2.167 310 K HA 0.036 4.373 4.320 0.028 0.000 0.203 310 K C 2.301 178.882 176.600 -0.032 0.000 1.052 310 K CA 0.922 57.221 56.287 0.020 0.000 0.956 310 K CB -0.306 32.207 32.500 0.023 0.000 0.735 310 K HN 0.186 nan 8.250 nan 0.000 0.451 311 A N 1.170 123.944 122.820 -0.077 0.000 1.968 311 A HA -0.136 4.201 4.320 0.028 0.000 0.217 311 A C 2.003 179.507 177.584 -0.133 0.000 1.169 311 A CA 1.050 53.033 52.037 -0.090 0.000 0.638 311 A CB -0.150 18.805 19.000 -0.074 0.000 0.812 311 A HN 0.150 nan 8.150 nan 0.000 0.446 312 Q N -0.471 119.191 119.800 -0.231 0.000 2.123 312 Q HA -0.089 4.268 4.340 0.028 0.000 0.199 312 Q C 2.076 178.029 176.000 -0.079 0.000 0.966 312 Q CA 1.900 57.582 55.803 -0.202 0.000 0.845 312 Q CB -0.876 27.683 28.738 -0.299 0.000 0.907 312 Q HN 0.642 nan 8.270 nan 0.000 0.439 313 T N 1.522 116.048 114.554 -0.046 0.000 2.867 313 T HA -0.091 4.276 4.350 0.028 0.000 0.268 313 T C 1.536 176.221 174.700 -0.024 0.000 1.057 313 T CA 0.939 63.027 62.100 -0.019 0.000 1.136 313 T CB 0.080 68.944 68.868 -0.007 0.000 0.874 313 T HN 0.191 nan 8.240 nan 0.000 0.466 314 E N 1.108 121.289 120.200 -0.031 0.000 2.158 314 E HA 0.127 4.494 4.350 0.028 0.000 0.191 314 E C 2.445 179.032 176.600 -0.022 0.000 0.982 314 E CA 0.745 57.130 56.400 -0.024 0.000 0.823 314 E CB -0.293 29.393 29.700 -0.023 0.000 0.766 314 E HN 0.488 nan 8.360 nan 0.000 0.468 315 A N 0.984 123.786 122.820 -0.031 0.000 2.066 315 A HA -0.076 4.261 4.320 0.028 0.000 0.218 315 A C 2.076 179.651 177.584 -0.015 0.000 1.157 315 A CA 0.675 52.698 52.037 -0.023 0.000 0.670 315 A CB -0.202 18.779 19.000 -0.032 0.000 0.804 315 A HN 0.038 nan 8.150 nan 0.000 0.453 316 R N 0.002 120.492 120.500 -0.016 0.000 2.127 316 R HA -0.048 4.309 4.340 0.028 0.000 0.217 316 R C 1.649 177.946 176.300 -0.004 0.000 1.074 316 R CA 1.367 57.462 56.100 -0.007 0.000 0.991 316 R CB -0.117 30.180 30.300 -0.005 0.000 0.895 316 R HN 0.701 nan 8.270 nan 0.000 0.450 317 K N -0.079 120.316 120.400 -0.007 0.000 2.444 317 K HA 0.046 4.383 4.320 0.028 0.000 0.193 317 K C 0.770 177.368 176.600 -0.003 0.000 1.024 317 K CA 0.505 56.789 56.287 -0.006 0.000 1.077 317 K CB 0.535 33.030 32.500 -0.009 0.000 0.833 317 K HN -0.081 nan 8.250 nan 0.000 0.517 318 Q N 0.658 120.456 119.800 -0.003 0.000 2.157 318 Q HA 0.290 4.647 4.340 0.028 0.000 0.229 318 Q C -0.152 175.849 176.000 0.002 0.000 0.827 318 Q CA 0.018 55.820 55.803 -0.001 0.000 1.055 318 Q CB 0.514 29.250 28.738 -0.002 0.000 1.157 318 Q HN 0.396 nan 8.270 nan 0.000 0.482 319 M N 1.149 120.751 119.600 0.003 0.000 2.226 319 M HA 0.084 4.581 4.480 0.028 0.000 0.324 319 M C 0.842 177.146 176.300 0.008 0.000 1.112 319 M CA 0.135 55.439 55.300 0.007 0.000 1.176 319 M CB 0.806 33.411 32.600 0.008 0.000 1.430 319 M HN 0.043 nan 8.290 nan 0.000 0.462 320 S N 1.503 117.209 115.700 0.010 0.000 2.624 320 S HA 0.215 4.702 4.470 0.028 0.000 0.263 320 S C 0.639 175.246 174.600 0.012 0.000 1.287 320 S CA -0.649 57.557 58.200 0.011 0.000 0.990 320 S CB 1.011 64.218 63.200 0.011 0.000 0.950 320 S HN 0.694 nan 8.310 nan 0.000 0.561 321 K N 0.264 120.672 120.400 0.012 0.000 2.288 321 K HA -0.054 4.283 4.320 0.028 0.000 0.201 321 K C 1.567 178.177 176.600 0.016 0.000 1.048 321 K CA 1.157 57.452 56.287 0.014 0.000 0.956 321 K CB -0.145 32.363 32.500 0.013 0.000 0.746 321 K HN 0.621 nan 8.250 nan 0.000 0.461 322 E N 0.688 120.897 120.200 0.015 0.000 2.112 322 E HA -0.087 4.280 4.350 0.028 0.000 0.190 322 E C 1.727 178.338 176.600 0.019 0.000 0.979 322 E CA 0.802 57.212 56.400 0.017 0.000 0.814 322 E CB 0.139 29.848 29.700 0.016 0.000 0.762 322 E HN 0.193 nan 8.360 nan 0.000 0.460 323 E N 0.464 120.674 120.200 0.018 0.000 2.076 323 E HA -0.080 4.287 4.350 0.028 0.000 0.190 323 E C 1.830 178.443 176.600 0.021 0.000 0.979 323 E CA 0.600 57.012 56.400 0.019 0.000 0.807 323 E CB 0.091 29.801 29.700 0.017 0.000 0.761 323 E HN 0.041 nan 8.360 nan 0.000 0.454 324 K N 0.923 121.334 120.400 0.019 0.000 2.026 324 K HA -0.114 4.223 4.320 0.028 0.000 0.208 324 K C 2.212 178.826 176.600 0.023 0.000 1.048 324 K CA 0.504 56.802 56.287 0.020 0.000 0.929 324 K CB -0.503 32.007 32.500 0.016 0.000 0.713 324 K HN 0.089 nan 8.250 nan 0.000 0.439 325 L N 1.793 123.030 121.223 0.024 0.000 2.156 325 L HA -0.083 4.274 4.340 0.028 0.000 0.208 325 L C 2.305 179.194 176.870 0.031 0.000 1.095 325 L CA 1.649 56.505 54.840 0.027 0.000 0.770 325 L CB -0.297 41.777 42.059 0.025 0.000 0.914 325 L HN 0.059 nan 8.230 nan 0.000 0.439 326 K N -0.176 120.242 120.400 0.029 0.000 2.025 326 K HA -0.152 4.185 4.320 0.028 0.000 0.207 326 K C 2.055 178.678 176.600 0.038 0.000 1.049 326 K CA 1.933 58.240 56.287 0.033 0.000 0.933 326 K CB -0.225 32.292 32.500 0.029 0.000 0.714 326 K HN 0.397 nan 8.250 nan 0.000 0.438 327 I N 1.034 121.625 120.570 0.036 0.000 2.394 327 I HA -0.232 3.955 4.170 0.028 0.000 0.251 327 I C 2.494 178.637 176.117 0.045 0.000 1.136 327 I CA 1.041 62.365 61.300 0.039 0.000 1.425 327 I CB -0.165 37.854 38.000 0.033 0.000 1.079 327 I HN 0.193 nan 8.210 nan 0.000 0.425 328 K N 1.175 121.600 120.400 0.042 0.000 2.155 328 K HA -0.137 4.200 4.320 0.028 0.000 0.203 328 K C 1.883 178.517 176.600 0.057 0.000 1.052 328 K CA 1.162 57.477 56.287 0.047 0.000 0.948 328 K CB 0.127 32.652 32.500 0.041 0.000 0.728 328 K HN 0.328 nan 8.250 nan 0.000 0.448 329 E N 0.078 120.310 120.200 0.053 0.000 2.216 329 E HA -0.104 4.263 4.350 0.028 0.000 0.192 329 E C 1.631 178.272 176.600 0.069 0.000 0.988 329 E CA 0.531 56.965 56.400 0.058 0.000 0.834 329 E CB 0.265 29.994 29.700 0.048 0.000 0.772 329 E HN 0.317 nan 8.360 nan 0.000 0.479 330 E N 0.724 120.964 120.200 0.068 0.000 2.152 330 E HA -0.089 4.278 4.350 0.028 0.000 0.192 330 E C 1.546 178.204 176.600 0.098 0.000 0.983 330 E CA 0.486 56.932 56.400 0.078 0.000 0.818 330 E CB -0.142 29.598 29.700 0.066 0.000 0.758 330 E HN 0.335 nan 8.360 nan 0.000 0.467 331 N N 0.706 119.462 118.700 0.094 0.000 2.216 331 N HA -0.104 4.653 4.740 0.028 0.000 0.183 331 N C 1.672 177.270 175.510 0.147 0.000 1.017 331 N CA 0.527 53.645 53.050 0.114 0.000 0.861 331 N CB 0.136 38.676 38.487 0.088 0.000 0.986 331 N HN 0.204 nan 8.380 nan 0.000 0.428 332 E N 1.109 121.382 120.200 0.122 0.000 2.106 332 E HA -0.179 4.188 4.350 0.028 0.000 0.192 332 E C 1.831 178.513 176.600 0.136 0.000 0.984 332 E CA 0.903 57.380 56.400 0.128 0.000 0.806 332 E CB 0.087 29.847 29.700 0.099 0.000 0.750 332 E HN 0.424 nan 8.360 nan 0.000 0.458 333 K N 0.543 121.017 120.400 0.123 0.000 2.365 333 K HA -0.076 4.262 4.320 0.028 0.000 0.199 333 K C 1.928 178.627 176.600 0.165 0.000 1.045 333 K CA 0.633 56.992 56.287 0.120 0.000 0.962 333 K CB 0.075 32.633 32.500 0.097 0.000 0.759 333 K HN 0.013 nan 8.250 nan 0.000 0.469 334 L N 1.244 122.592 121.223 0.208 0.000 2.179 334 L HA 0.041 4.398 4.340 0.028 0.000 0.208 334 L C 1.951 178.993 176.870 0.286 0.000 1.096 334 L CA 0.928 55.949 54.840 0.303 0.000 0.779 334 L CB -0.197 42.034 42.059 0.288 0.000 0.922 334 L HN 0.335 nan 8.230 nan 0.000 0.443 335 L N -0.836 120.523 121.223 0.227 0.000 2.156 335 L HA -0.105 4.252 4.340 0.028 0.000 0.208 335 L C 2.103 179.060 176.870 0.144 0.000 1.095 335 L CA 1.303 56.206 54.840 0.106 0.000 0.770 335 L CB -0.573 41.620 42.059 0.223 0.000 0.914 335 L HN 0.295 nan 8.230 nan 0.000 0.439 336 K N 0.305 120.813 120.400 0.181 0.000 2.103 336 K HA -0.120 4.217 4.320 0.028 0.000 0.204 336 K C 1.857 178.501 176.600 0.072 0.000 1.052 336 K CA 1.104 57.478 56.287 0.145 0.000 0.945 336 K CB -0.114 32.413 32.500 0.045 0.000 0.722 336 K HN 0.325 nan 8.250 nan 0.000 0.443 337 E N -0.540 119.681 120.200 0.035 0.000 2.122 337 E HA -0.019 4.348 4.350 0.028 0.000 0.190 337 E C 1.123 177.556 176.600 -0.279 0.000 0.977 337 E CA 0.886 57.209 56.400 -0.129 0.000 0.820 337 E CB 0.080 29.681 29.700 -0.164 0.000 0.770 337 E HN 0.337 nan 8.360 nan 0.000 0.462 338 Y N -2.080 118.166 120.300 -0.090 0.000 2.426 338 Y HA 0.320 4.886 4.550 0.027 0.000 0.249 338 Y C 1.926 177.461 175.900 -0.608 0.000 1.103 338 Y CA 0.095 58.083 58.100 -0.187 0.000 1.256 338 Y CB 0.845 39.291 38.460 -0.025 0.000 1.208 338 Y HN 0.043 nan 8.280 nan 0.000 0.519 339 G N -0.561 107.774 108.800 -0.775 0.000 2.920 339 G HA2 0.080 4.057 3.960 0.028 0.000 0.208 339 G HA3 0.080 4.057 3.960 0.028 0.000 0.208 339 G C -0.249 174.252 174.900 -0.664 0.000 1.159 339 G CA 0.343 44.752 45.100 -1.151 0.000 0.784 339 G HN 0.089 nan 8.290 nan 0.000 0.535 340 F N -0.318 119.504 119.950 -0.212 0.000 2.565 340 F HA 0.537 5.084 4.527 0.033 0.000 0.313 340 F C 0.400 176.171 175.800 -0.047 0.000 1.091 340 F CA -1.473 56.474 58.000 -0.089 0.000 0.915 340 F CB 1.578 40.541 39.000 -0.063 0.000 1.208 340 F HN 0.084 nan 8.300 nan 0.000 0.453 341 C N 2.804 122.201 119.300 0.162 0.000 2.913 341 C HA 0.845 5.322 4.460 0.028 0.000 0.322 341 C C -1.068 173.989 174.990 0.112 0.000 1.292 341 C CA -0.867 58.216 59.018 0.109 0.000 1.649 341 C CB 1.468 29.227 27.740 0.032 0.000 2.139 341 C HN 0.620 nan 8.230 nan 0.000 0.475 342 I N 2.834 123.454 120.570 0.083 0.000 2.355 342 I HA 0.466 4.653 4.170 0.028 0.000 0.288 342 I C -0.183 175.984 176.117 0.084 0.000 0.999 342 I CA -0.320 61.048 61.300 0.114 0.000 1.163 342 I CB 1.066 39.184 38.000 0.197 0.000 1.316 342 I HN 0.896 nan 8.210 nan 0.000 0.454 343 M N 5.886 125.539 119.600 0.089 0.000 2.204 343 M HA 0.336 4.833 4.480 0.028 0.000 0.293 343 M C -1.225 175.159 176.300 0.140 0.000 0.994 343 M CA -0.264 55.071 55.300 0.058 0.000 0.925 343 M CB 0.996 33.592 32.600 -0.007 0.000 1.577 343 M HN 0.455 nan 8.290 nan 0.000 0.439 344 D N 4.655 125.187 120.400 0.219 0.000 3.284 344 D HA -0.231 4.426 4.640 0.028 0.000 0.205 344 D C 0.094 176.424 176.300 0.050 0.000 1.175 344 D CA 1.864 55.986 54.000 0.203 0.000 0.970 344 D CB -0.899 40.074 40.800 0.288 0.000 0.803 344 D HN 1.072 nan 8.370 nan 0.000 0.386 345 N N -0.522 118.127 118.700 -0.085 0.000 2.857 345 N HA -0.262 4.495 4.740 0.028 0.000 0.242 345 N C -0.159 174.977 175.510 -0.624 0.000 0.983 345 N CA 1.563 54.421 53.050 -0.319 0.000 0.934 345 N CB -0.502 37.806 38.487 -0.299 0.000 1.115 345 N HN 0.644 nan 8.380 nan 0.000 0.593 346 H N -0.528 118.394 119.070 -0.247 0.000 2.961 346 H HA 0.339 4.913 4.556 0.030 0.000 0.371 346 H C -0.673 174.613 175.328 -0.070 0.000 1.190 346 H CA -0.763 55.120 56.048 -0.274 0.000 1.138 346 H CB 1.626 31.039 29.762 -0.581 0.000 1.816 346 H HN -0.004 nan 8.280 nan 0.000 0.551 347 K N 2.458 122.930 120.400 0.120 0.000 2.253 347 K HA 0.208 4.545 4.320 0.028 0.000 0.277 347 K C -0.746 176.017 176.600 0.271 0.000 1.053 347 K CA -0.325 56.056 56.287 0.157 0.000 0.892 347 K CB 0.677 33.225 32.500 0.080 0.000 1.102 347 K HN 0.527 nan 8.250 nan 0.000 0.469 348 E N 3.699 124.058 120.200 0.266 0.000 2.256 348 E HA 0.214 4.581 4.350 0.028 0.000 0.267 348 E C -0.883 175.815 176.600 0.165 0.000 0.892 348 E CA -1.026 55.521 56.400 0.245 0.000 0.775 348 E CB 2.374 32.181 29.700 0.177 0.000 1.207 348 E HN 0.499 nan 8.360 nan 0.000 0.420 349 R N 1.960 122.479 120.500 0.031 0.000 2.539 349 R HA 0.290 4.647 4.340 0.028 0.000 0.275 349 R C -0.253 175.948 176.300 -0.165 0.000 1.077 349 R CA -0.172 55.746 56.100 -0.303 0.000 1.097 349 R CB 0.474 30.534 30.300 -0.400 0.000 1.018 349 R HN 0.456 nan 8.270 nan 0.000 0.483 350 I N 3.791 124.240 120.570 -0.201 0.000 2.353 350 I HA 0.163 4.350 4.170 0.028 0.000 0.293 350 I C 1.143 177.292 176.117 0.054 0.000 0.992 350 I CA -0.349 60.925 61.300 -0.042 0.000 1.268 350 I CB 1.873 39.872 38.000 -0.000 0.000 1.387 350 I HN 0.827 nan 8.210 nan 0.000 0.478 351 A N 5.903 128.757 122.820 0.057 0.000 1.828 351 A HA -0.061 4.276 4.320 0.028 0.000 0.215 351 A C 1.012 178.644 177.584 0.081 0.000 1.203 351 A CA 1.341 53.412 52.037 0.057 0.000 0.614 351 A CB -0.186 18.827 19.000 0.021 0.000 0.844 351 A HN 0.798 nan 8.150 nan 0.000 0.445 352 N N 0.123 118.860 118.700 0.061 0.000 2.918 352 N HA 0.283 5.040 4.740 0.028 0.000 0.270 352 N C 0.148 175.640 175.510 -0.030 0.000 1.536 352 N CA -0.039 52.987 53.050 -0.040 0.000 0.877 352 N CB 0.740 39.213 38.487 -0.024 0.000 1.190 352 N HN 0.526 nan 8.380 nan 0.000 0.492 353 F N 0.171 120.108 119.950 -0.021 0.000 2.365 353 F HA 0.172 4.715 4.527 0.027 0.000 0.300 353 F C 0.511 176.261 175.800 -0.083 0.000 1.090 353 F CA 0.153 58.137 58.000 -0.027 0.000 1.408 353 F CB -0.069 38.934 39.000 0.005 0.000 1.060 353 F HN -0.220 nan 8.300 nan 0.000 0.534 354 K N 2.364 122.388 120.400 -0.627 0.000 2.285 354 K HA 0.371 4.708 4.320 0.028 0.000 0.286 354 K C -0.266 176.158 176.600 -0.292 0.000 1.072 354 K CA -0.361 55.647 56.287 -0.464 0.000 0.913 354 K CB 1.185 33.366 32.500 -0.532 0.000 1.067 354 K HN 0.192 nan 8.250 nan 0.000 0.479 355 I N 2.809 123.196 120.570 -0.305 0.000 2.556 355 I HA -0.013 4.175 4.170 0.028 0.000 0.284 355 I C 0.746 176.750 176.117 -0.188 0.000 1.114 355 I CA -0.332 60.796 61.300 -0.288 0.000 1.418 355 I CB 0.552 38.224 38.000 -0.546 0.000 1.394 355 I HN 0.472 nan 8.210 nan 0.000 0.552 356 E N 8.436 128.574 120.200 -0.104 0.000 2.529 356 E HA 0.043 4.410 4.350 0.028 0.000 0.259 356 E C -2.025 174.530 176.600 -0.075 0.000 0.966 356 E CA -0.849 55.509 56.400 -0.070 0.000 0.937 356 E CB 0.214 29.904 29.700 -0.016 0.000 0.923 356 E HN 0.275 nan 8.360 nan 0.000 0.468 357 P HA 0.144 nan 4.420 nan 0.000 0.272 357 P C -2.448 174.808 177.300 -0.073 0.000 1.230 357 P CA -1.142 61.937 63.100 -0.034 0.000 0.788 357 P CB -0.099 31.600 31.700 -0.002 0.000 0.949 358 P HA 0.295 nan 4.420 nan 0.000 0.270 358 P C 0.132 177.079 177.300 -0.588 0.000 1.223 358 P CA 0.372 63.390 63.100 -0.137 0.000 0.785 358 P CB 0.456 32.203 31.700 0.079 0.000 0.923 359 G N -0.084 108.256 108.800 -0.766 0.000 2.341 359 G HA2 0.407 4.384 3.960 0.028 0.000 0.299 359 G HA3 0.407 4.384 3.960 0.028 0.000 0.299 359 G C -1.859 172.725 174.900 -0.526 0.000 1.274 359 G CA -0.844 43.534 45.100 -1.203 0.000 0.853 359 G HN 0.437 nan 8.290 nan 0.000 0.493 360 L N 0.645 121.684 121.223 -0.307 0.000 2.309 360 L HA 0.535 4.893 4.340 0.028 0.000 0.282 360 L C -0.310 176.547 176.870 -0.020 0.000 1.036 360 L CA -0.697 54.121 54.840 -0.037 0.000 0.806 360 L CB 1.705 43.841 42.059 0.128 0.000 1.220 360 L HN 0.523 nan 8.230 nan 0.000 0.429 361 F N 3.354 123.213 119.950 -0.152 0.000 2.443 361 F HA 0.223 4.767 4.527 0.029 0.000 0.353 361 F C 1.123 176.816 175.800 -0.178 0.000 1.101 361 F CA 0.320 58.213 58.000 -0.180 0.000 1.226 361 F CB 0.658 39.538 39.000 -0.200 0.000 1.140 361 F HN 0.487 nan 8.300 nan 0.000 0.557 362 R N 3.298 123.214 120.500 -0.974 0.000 2.437 362 R HA 0.307 4.664 4.340 0.028 0.000 0.184 362 R C 0.790 176.481 176.300 -1.014 0.000 0.850 362 R CA 0.921 56.567 56.100 -0.757 0.000 1.073 362 R CB 0.020 29.887 30.300 -0.720 0.000 1.336 362 R HN 0.992 nan 8.270 nan 0.000 0.640 363 G N 1.892 109.877 108.800 -1.357 0.000 2.645 363 G HA2 -0.289 3.688 3.960 0.028 0.000 0.239 363 G HA3 -0.289 3.688 3.960 0.028 0.000 0.239 363 G C -0.973 173.711 174.900 -0.360 0.000 1.331 363 G CA -0.114 44.440 45.100 -0.910 0.000 0.890 363 G HN 0.377 nan 8.290 nan 0.000 0.572 364 R N -0.012 120.427 120.500 -0.102 0.000 2.637 364 R HA 0.608 4.965 4.340 0.028 0.000 0.291 364 R C 0.784 177.113 176.300 0.048 0.000 0.963 364 R CA 0.172 56.253 56.100 -0.032 0.000 0.901 364 R CB 1.372 31.670 30.300 -0.003 0.000 1.160 364 R HN 2.450 nan 8.270 nan 0.000 0.457 365 G N 2.216 111.031 108.800 0.026 0.000 2.562 365 G HA2 -0.343 3.634 3.960 0.028 0.000 0.250 365 G HA3 -0.343 3.634 3.960 0.028 0.000 0.250 365 G C -0.492 174.449 174.900 0.069 0.000 1.269 365 G CA -0.216 44.914 45.100 0.050 0.000 0.919 365 G HN 0.710 nan 8.290 nan 0.000 0.574 366 N N 0.767 119.514 118.700 0.077 0.000 3.034 366 N HA 0.240 4.997 4.740 0.028 0.000 0.265 366 N C -0.120 175.454 175.510 0.107 0.000 1.166 366 N CA -0.073 53.030 53.050 0.090 0.000 1.081 366 N CB -0.200 38.330 38.487 0.073 0.000 1.378 366 N HN 0.617 nan 8.380 nan 0.000 0.520 367 H N 2.058 121.168 119.070 0.068 0.000 2.580 367 H HA 0.215 4.787 4.556 0.028 0.000 0.322 367 H C -1.596 173.801 175.328 0.116 0.000 1.082 367 H CA -1.677 54.436 56.048 0.107 0.000 1.383 367 H CB 1.632 31.487 29.762 0.155 0.000 1.450 367 H HN 0.393 nan 8.280 nan 0.000 0.505 368 P HA -0.062 nan 4.420 nan 0.000 0.226 368 P C 0.093 177.527 177.300 0.223 0.000 1.153 368 P CA 1.218 64.414 63.100 0.160 0.000 0.777 368 P CB 0.316 32.055 31.700 0.065 0.000 0.794 369 K N -0.627 120.017 120.400 0.408 0.000 2.397 369 K HA 0.203 4.540 4.320 0.028 0.000 0.202 369 K C 0.690 177.439 176.600 0.248 0.000 1.022 369 K CA -0.225 56.211 56.287 0.248 0.000 1.141 369 K CB -0.222 32.349 32.500 0.117 0.000 0.857 369 K HN 0.273 nan 8.250 nan 0.000 0.514 370 M N -1.157 118.594 119.600 0.253 0.000 2.248 370 M HA 0.195 4.692 4.480 0.028 0.000 0.345 370 M C 0.855 177.043 176.300 -0.187 0.000 1.243 370 M CA 1.234 56.597 55.300 0.106 0.000 1.090 370 M CB 0.463 33.157 32.600 0.156 0.000 1.683 370 M HN 0.245 nan 8.290 nan 0.000 0.450 371 G N 2.494 110.906 108.800 -0.647 0.000 2.279 371 G HA2 -0.196 3.781 3.960 0.028 0.000 0.223 371 G HA3 -0.196 3.781 3.960 0.028 0.000 0.223 371 G C 0.172 174.886 174.900 -0.309 0.000 1.015 371 G CA -0.008 44.413 45.100 -1.132 0.000 0.621 371 G HN 0.723 nan 8.290 nan 0.000 0.506 372 M N 0.935 120.471 119.600 -0.107 0.000 2.252 372 M HA 0.382 4.879 4.480 0.028 0.000 0.333 372 M C 0.536 176.846 176.300 0.016 0.000 1.111 372 M CA -0.219 55.065 55.300 -0.027 0.000 1.140 372 M CB 0.763 33.334 32.600 -0.048 0.000 1.538 372 M HN 0.298 nan 8.290 nan 0.000 0.448 373 L N 4.153 125.385 121.223 0.015 0.000 2.331 373 L HA 0.202 4.559 4.340 0.028 0.000 0.278 373 L C -0.534 176.333 176.870 -0.004 0.000 1.106 373 L CA 0.406 55.268 54.840 0.037 0.000 0.824 373 L CB 0.315 42.409 42.059 0.057 0.000 1.142 373 L HN 0.461 nan 8.230 nan 0.000 0.443 374 K N 6.131 126.519 120.400 -0.020 0.000 2.268 374 K HA 0.272 4.609 4.320 0.028 0.000 0.276 374 K C -0.286 176.300 176.600 -0.024 0.000 1.080 374 K CA -0.647 55.622 56.287 -0.030 0.000 0.910 374 K CB 0.623 33.106 32.500 -0.029 0.000 1.163 374 K HN 0.557 nan 8.250 nan 0.000 0.465 375 R N 3.047 123.545 120.500 -0.002 0.000 2.679 375 R HA 0.148 4.505 4.340 0.028 0.000 0.269 375 R C -0.331 175.972 176.300 0.006 0.000 1.076 375 R CA -0.318 55.792 56.100 0.016 0.000 1.160 375 R CB 0.590 30.898 30.300 0.013 0.000 1.054 375 R HN 0.535 nan 8.270 nan 0.000 0.507 376 R N 2.667 123.180 120.500 0.022 0.000 2.458 376 R HA 0.058 4.415 4.340 0.028 0.000 0.303 376 R C -0.048 176.235 176.300 -0.029 0.000 1.013 376 R CA -0.365 55.740 56.100 0.009 0.000 1.026 376 R CB 0.316 30.638 30.300 0.037 0.000 0.948 376 R HN 0.472 nan 8.270 nan 0.000 0.417 377 I N 6.268 126.795 120.570 -0.072 0.000 2.436 377 I HA 0.046 4.233 4.170 0.028 0.000 0.289 377 I C 0.420 176.519 176.117 -0.031 0.000 1.083 377 I CA 0.322 61.543 61.300 -0.132 0.000 1.372 377 I CB 0.432 38.173 38.000 -0.433 0.000 1.408 377 I HN 0.589 nan 8.210 nan 0.000 0.516 378 M N 8.974 128.530 119.600 -0.072 0.000 2.528 378 M HA 0.372 4.869 4.480 0.028 0.000 0.318 378 M C -1.461 174.736 176.300 -0.172 0.000 1.195 378 M CA -2.624 52.545 55.300 -0.219 0.000 1.000 378 M CB 0.704 33.211 32.600 -0.156 0.000 1.615 378 M HN 0.074 nan 8.290 nan 0.000 0.469 379 P HA -0.142 nan 4.420 nan 0.000 0.219 379 P C 0.593 177.988 177.300 0.158 0.000 1.146 379 P CA 1.328 64.370 63.100 -0.096 0.000 0.808 379 P CB 0.294 31.690 31.700 -0.507 0.000 0.779 380 E N -0.877 119.346 120.200 0.039 0.000 2.409 380 E HA -0.126 4.242 4.350 0.028 0.000 0.198 380 E C 1.150 177.826 176.600 0.127 0.000 1.024 380 E CA 0.901 57.360 56.400 0.098 0.000 0.861 380 E CB -0.668 29.067 29.700 0.059 0.000 0.788 380 E HN 0.350 nan 8.360 nan 0.000 0.521 381 D N -0.535 119.943 120.400 0.129 0.000 2.367 381 D HA 0.016 4.673 4.640 0.028 0.000 0.207 381 D C 0.147 176.577 176.300 0.218 0.000 1.034 381 D CA 0.065 54.151 54.000 0.143 0.000 0.861 381 D CB 0.577 41.437 40.800 0.101 0.000 0.943 381 D HN 0.109 nan 8.370 nan 0.000 0.515 382 I N 2.074 122.811 120.570 0.279 0.000 2.371 382 I HA 0.201 4.388 4.170 0.028 0.000 0.290 382 I C 0.476 176.727 176.117 0.223 0.000 1.028 382 I CA -0.466 61.015 61.300 0.301 0.000 1.345 382 I CB 0.741 38.982 38.000 0.402 0.000 1.407 382 I HN -0.257 nan 8.210 nan 0.000 0.501 383 I N 6.810 127.484 120.570 0.174 0.000 2.339 383 I HA 0.330 4.517 4.170 0.028 0.000 0.290 383 I C 0.053 176.272 176.117 0.170 0.000 0.994 383 I CA -0.435 60.964 61.300 0.166 0.000 1.191 383 I CB 1.421 39.547 38.000 0.210 0.000 1.343 383 I HN 0.237 nan 8.210 nan 0.000 0.458 384 I N 5.222 125.782 120.570 -0.016 0.000 2.385 384 I HA 0.294 4.481 4.170 0.028 0.000 0.294 384 I C -0.225 175.896 176.117 0.006 0.000 0.988 384 I CA -0.371 60.877 61.300 -0.087 0.000 1.265 384 I CB 1.467 39.168 38.000 -0.499 0.000 1.388 384 I HN 0.558 nan 8.210 nan 0.000 0.480 385 N N 5.426 124.162 118.700 0.061 0.000 2.399 385 N HA 0.647 5.404 4.740 0.028 0.000 0.280 385 N C -1.049 174.431 175.510 -0.050 0.000 1.008 385 N CA -0.264 52.719 53.050 -0.112 0.000 0.894 385 N CB 1.318 39.537 38.487 -0.446 0.000 1.273 385 N HN 0.811 nan 8.380 nan 0.000 0.486 386 C N 0.811 120.045 119.300 -0.109 0.000 3.320 386 C HA 0.809 5.286 4.460 0.028 0.000 0.335 386 C C -0.061 174.926 174.990 -0.005 0.000 1.430 386 C CA -1.042 57.835 59.018 -0.235 0.000 1.271 386 C CB 0.608 28.192 27.740 -0.260 0.000 1.609 386 C HN 0.696 nan 8.230 nan 0.000 0.457 387 S N 0.497 116.049 115.700 -0.246 0.000 2.617 387 S HA 0.359 4.846 4.470 0.028 0.000 0.269 387 S C 0.596 175.172 174.600 -0.040 0.000 1.292 387 S CA -0.506 57.710 58.200 0.027 0.000 1.010 387 S CB 0.711 63.844 63.200 -0.112 0.000 0.944 387 S HN 0.870 nan 8.310 nan 0.000 0.536 388 K N 0.556 120.850 120.400 -0.176 0.000 2.280 388 K HA -0.103 4.234 4.320 0.028 0.000 0.202 388 K C 0.643 177.163 176.600 -0.134 0.000 1.047 388 K CA 1.499 57.558 56.287 -0.379 0.000 0.942 388 K CB -0.282 32.019 32.500 -0.331 0.000 0.739 388 K HN 0.801 nan 8.250 nan 0.000 0.457 389 D N -0.391 119.994 120.400 -0.025 0.000 2.369 389 D HA 0.072 4.729 4.640 0.028 0.000 0.211 389 D C 0.237 176.612 176.300 0.126 0.000 1.077 389 D CA -0.196 53.853 54.000 0.083 0.000 0.842 389 D CB 0.085 40.995 40.800 0.183 0.000 0.947 389 D HN 0.006 nan 8.370 nan 0.000 0.509 390 A N 0.516 123.303 122.820 -0.055 0.000 2.279 390 A HA 0.384 4.721 4.320 0.028 0.000 0.303 390 A C 0.188 177.750 177.584 -0.037 0.000 1.108 390 A CA -0.751 51.210 52.037 -0.125 0.000 0.830 390 A CB 0.704 19.422 19.000 -0.470 0.000 1.106 390 A HN 0.070 nan 8.150 nan 0.000 0.493 391 K N 1.994 122.388 120.400 -0.010 0.000 2.315 391 K HA 0.339 4.676 4.320 0.028 0.000 0.291 391 K C -0.746 175.836 176.600 -0.029 0.000 1.074 391 K CA -0.277 56.013 56.287 0.004 0.000 0.936 391 K CB 0.003 32.514 32.500 0.019 0.000 1.049 391 K HN 0.437 nan 8.250 nan 0.000 0.471 392 V N 7.912 127.832 119.914 0.009 0.000 2.540 392 V HA 0.043 4.180 4.120 0.028 0.000 0.297 392 V C -1.582 174.563 176.094 0.085 0.000 1.024 392 V CA -1.174 61.142 62.300 0.027 0.000 1.105 392 V CB 0.266 32.152 31.823 0.106 0.000 0.938 392 V HN 0.845 nan 8.190 nan 0.000 0.482 393 P HA 0.124 nan 4.420 nan 0.000 0.268 393 P C -0.322 177.270 177.300 0.487 0.000 1.204 393 P CA -0.055 63.186 63.100 0.235 0.000 0.768 393 P CB 0.659 32.480 31.700 0.201 0.000 0.842 394 S N 4.088 119.985 115.700 0.329 0.000 2.537 394 S HA 0.374 4.861 4.470 0.028 0.000 0.275 394 S C -1.739 172.873 174.600 0.020 0.000 1.272 394 S CA -0.896 57.410 58.200 0.176 0.000 1.050 394 S CB 0.222 63.474 63.200 0.086 0.000 0.961 394 S HN 0.463 nan 8.310 nan 0.000 0.496 395 P HA 0.341 nan 4.420 nan 0.000 0.276 395 P C -2.813 174.267 177.300 -0.367 0.000 1.252 395 P CA -1.715 60.786 63.100 -0.999 0.000 0.802 395 P CB -0.667 30.201 31.700 -1.387 0.000 1.035 396 P HA 0.173 nan 4.420 nan 0.000 0.266 396 P C -2.288 174.997 177.300 -0.024 0.000 1.195 396 P CA -0.614 62.440 63.100 -0.076 0.000 0.768 396 P CB -1.152 30.481 31.700 -0.113 0.000 0.838 397 P HA 0.046 nan 4.420 nan 0.000 0.261 397 P C 0.817 178.061 177.300 -0.093 0.000 1.183 397 P CA 1.354 64.428 63.100 -0.044 0.000 0.761 397 P CB 0.040 31.725 31.700 -0.026 0.000 0.785 398 G N 1.174 109.884 108.800 -0.150 0.000 2.131 398 G HA2 -0.178 3.799 3.960 0.028 0.000 0.223 398 G HA3 -0.178 3.799 3.960 0.028 0.000 0.223 398 G C -0.144 174.483 174.900 -0.456 0.000 0.990 398 G CA -0.298 44.639 45.100 -0.271 0.000 0.671 398 G HN 0.671 nan 8.290 nan 0.000 0.521 399 H N -1.059 117.906 119.070 -0.175 0.000 2.949 399 H HA 0.811 5.384 4.556 0.029 0.000 0.356 399 H C -0.151 175.029 175.328 -0.247 0.000 1.212 399 H CA -0.662 55.258 56.048 -0.214 0.000 1.136 399 H CB 2.008 31.592 29.762 -0.296 0.000 1.869 399 H HN 0.213 nan 8.280 nan 0.000 0.556 400 K N 0.706 121.068 120.400 -0.063 0.000 2.508 400 K HA 0.268 4.605 4.320 0.028 0.000 0.260 400 K C -1.500 175.093 176.600 -0.012 0.000 0.949 400 K CA -0.729 55.493 56.287 -0.108 0.000 0.834 400 K CB 1.798 34.294 32.500 -0.007 0.000 1.365 400 K HN 0.482 nan 8.250 nan 0.000 0.437 401 W N 3.154 124.501 121.300 0.079 0.000 2.215 401 W HA 0.287 4.964 4.660 0.029 0.000 0.342 401 W C 1.438 178.005 176.519 0.081 0.000 1.237 401 W CA -0.482 56.918 57.345 0.092 0.000 1.283 401 W CB 0.720 30.247 29.460 0.112 0.000 1.131 401 W HN 0.683 nan 8.180 nan 0.000 0.606 402 K N 0.328 120.939 120.400 0.351 0.000 2.057 402 K HA -0.154 4.183 4.320 0.028 0.000 0.207 402 K C 0.185 176.899 176.600 0.190 0.000 1.049 402 K CA 1.534 57.950 56.287 0.215 0.000 0.931 402 K CB 0.153 32.761 32.500 0.180 0.000 0.714 402 K HN 0.577 nan 8.250 nan 0.000 0.440 403 E N -0.819 119.503 120.200 0.203 0.000 2.380 403 E HA 0.189 4.556 4.350 0.028 0.000 0.281 403 E C -1.938 174.721 176.600 0.097 0.000 0.999 403 E CA -0.685 55.803 56.400 0.146 0.000 0.800 403 E CB 2.164 31.936 29.700 0.120 0.000 1.228 403 E HN -0.116 nan 8.360 nan 0.000 0.436 404 V N 4.500 124.443 119.914 0.049 0.000 2.326 404 V HA 0.467 4.604 4.120 0.028 0.000 0.281 404 V C -0.116 175.853 176.094 -0.208 0.000 1.015 404 V CA -0.558 61.701 62.300 -0.068 0.000 0.823 404 V CB 0.934 32.757 31.823 -0.000 0.000 1.009 404 V HN 0.598 nan 8.190 nan 0.000 0.436 405 R N 2.914 123.256 120.500 -0.263 0.000 2.902 405 R HA 0.678 5.035 4.340 0.028 0.000 0.258 405 R C -0.914 175.051 176.300 -0.558 0.000 1.071 405 R CA -0.867 55.021 56.100 -0.354 0.000 1.024 405 R CB 1.641 31.889 30.300 -0.087 0.000 1.184 405 R HN 0.603 nan 8.270 nan 0.000 0.492 406 H N 0.277 119.372 119.070 0.042 0.000 2.336 406 H HA 0.195 4.768 4.556 0.028 0.000 0.230 406 H C -1.214 174.132 175.328 0.029 0.000 1.426 406 H CA -0.655 55.452 56.048 0.098 0.000 1.359 406 H CB 0.529 30.345 29.762 0.090 0.000 1.555 406 H HN 0.589 nan 8.280 nan 0.000 0.512 407 D N 1.951 122.356 120.400 0.009 0.000 2.428 407 D HA -0.004 4.653 4.640 0.028 0.000 0.221 407 D C 1.011 177.077 176.300 -0.391 0.000 1.123 407 D CA -0.387 53.519 54.000 -0.157 0.000 0.869 407 D CB 0.600 41.297 40.800 -0.171 0.000 1.032 407 D HN 0.363 nan 8.370 nan 0.000 0.506 408 N N 3.075 121.350 118.700 -0.708 0.000 2.383 408 N HA -0.064 4.693 4.740 0.028 0.000 0.192 408 N C 0.482 175.492 175.510 -0.833 0.000 1.141 408 N CA 0.119 52.323 53.050 -1.409 0.000 0.851 408 N CB 0.262 37.966 38.487 -1.306 0.000 0.976 408 N HN 0.182 nan 8.380 nan 0.000 0.465 409 K N 0.233 120.347 120.400 -0.477 0.000 2.367 409 K HA 0.159 4.496 4.320 0.028 0.000 0.194 409 K C 0.629 177.093 176.600 -0.228 0.000 1.027 409 K CA 0.070 56.186 56.287 -0.285 0.000 1.075 409 K CB 0.651 33.047 32.500 -0.174 0.000 0.845 409 K HN 0.317 nan 8.250 nan 0.000 0.529 410 V N -1.845 117.901 119.914 -0.281 0.000 3.019 410 V HA 0.459 4.596 4.120 0.028 0.000 0.317 410 V C 0.996 177.012 176.094 -0.129 0.000 1.094 410 V CA -0.576 61.600 62.300 -0.207 0.000 1.000 410 V CB 1.652 33.294 31.823 -0.302 0.000 1.060 410 V HN 0.111 nan 8.190 nan 0.000 0.443 411 T N -1.847 112.676 114.554 -0.050 0.000 3.040 411 T HA 0.182 4.549 4.350 0.028 0.000 0.250 411 T C 0.513 175.253 174.700 0.066 0.000 1.058 411 T CA -0.065 62.067 62.100 0.053 0.000 0.988 411 T CB -0.093 68.782 68.868 0.010 0.000 0.993 411 T HN 0.923 nan 8.240 nan 0.000 0.519 412 W N 0.852 122.144 121.300 -0.012 0.000 2.215 412 W HA 0.552 5.228 4.660 0.027 0.000 0.342 412 W C -0.438 176.074 176.519 -0.012 0.000 1.237 412 W CA -1.254 56.074 57.345 -0.029 0.000 1.283 412 W CB 0.410 29.867 29.460 -0.006 0.000 1.131 412 W HN -0.126 nan 8.180 nan 0.000 0.606 413 L N 2.179 123.536 121.223 0.223 0.000 2.388 413 L HA 0.191 4.548 4.340 0.028 0.000 0.209 413 L C 0.483 177.464 176.870 0.186 0.000 1.061 413 L CA 0.607 55.393 54.840 -0.090 0.000 0.834 413 L CB -0.776 40.925 42.059 -0.597 0.000 1.029 413 L HN 0.272 nan 8.230 nan 0.000 0.473 414 V N -1.037 119.097 119.914 0.367 0.000 2.841 414 V HA 0.742 4.879 4.120 0.028 0.000 0.310 414 V C -0.667 175.563 176.094 0.227 0.000 1.090 414 V CA -0.556 61.956 62.300 0.352 0.000 0.930 414 V CB 2.019 33.980 31.823 0.231 0.000 1.014 414 V HN 0.216 nan 8.190 nan 0.000 0.425 415 S N 2.488 118.204 115.700 0.026 0.000 2.579 415 S HA 0.942 5.429 4.470 0.028 0.000 0.272 415 S C -1.547 173.002 174.600 -0.086 0.000 1.141 415 S CA -0.730 57.176 58.200 -0.491 0.000 0.843 415 S CB 2.398 64.809 63.200 -1.316 0.000 1.122 415 S HN 1.484 nan 8.310 nan 0.000 0.468 416 W N -0.542 120.526 121.300 -0.386 0.000 3.005 416 W HA 0.713 5.388 4.660 0.026 0.000 0.343 416 W C -1.760 174.594 176.519 -0.275 0.000 1.243 416 W CA -0.897 56.310 57.345 -0.231 0.000 1.186 416 W CB 0.490 29.880 29.460 -0.118 0.000 1.453 416 W HN 0.578 nan 8.180 nan 0.000 0.575 417 T N 2.165 116.726 114.554 0.012 0.000 2.795 417 T HA 0.411 4.778 4.350 0.028 0.000 0.282 417 T C -0.530 174.206 174.700 0.060 0.000 0.980 417 T CA -0.538 61.509 62.100 -0.090 0.000 1.012 417 T CB 1.126 69.957 68.868 -0.062 0.000 0.936 417 T HN 0.451 nan 8.240 nan 0.000 0.457 418 E N 1.693 121.874 120.200 -0.033 0.000 2.266 418 E HA 0.242 4.609 4.350 0.028 0.000 0.277 418 E C 0.736 177.312 176.600 -0.040 0.000 1.018 418 E CA -0.787 55.629 56.400 0.028 0.000 0.840 418 E CB 0.449 30.143 29.700 -0.010 0.000 1.082 418 E HN 0.703 nan 8.360 nan 0.000 0.395 419 N N 2.937 121.615 118.700 -0.035 0.000 2.459 419 N HA -0.120 4.637 4.740 0.028 0.000 0.181 419 N C 0.832 176.269 175.510 -0.123 0.000 1.046 419 N CA 0.267 53.278 53.050 -0.066 0.000 0.904 419 N CB -0.046 38.414 38.487 -0.045 0.000 0.964 419 N HN 0.354 nan 8.380 nan 0.000 0.444 420 I N 1.031 121.482 120.570 -0.198 0.000 2.162 420 I HA -0.136 4.051 4.170 0.028 0.000 0.238 420 I C 2.145 178.106 176.117 -0.259 0.000 1.076 420 I CA 1.377 62.479 61.300 -0.330 0.000 1.353 420 I CB -1.100 36.482 38.000 -0.696 0.000 1.063 420 I HN 0.290 nan 8.210 nan 0.000 0.408 421 Q N -0.016 119.649 119.800 -0.225 0.000 2.396 421 Q HA 0.214 4.571 4.340 0.028 0.000 0.209 421 Q C 1.465 177.404 176.000 -0.102 0.000 0.906 421 Q CA 0.867 56.587 55.803 -0.138 0.000 0.927 421 Q CB 0.533 29.205 28.738 -0.111 0.000 1.069 421 Q HN 0.670 nan 8.270 nan 0.000 0.523 422 G N 2.010 110.744 108.800 -0.110 0.000 2.132 422 G HA2 -0.258 3.719 3.960 0.028 0.000 0.234 422 G HA3 -0.258 3.719 3.960 0.028 0.000 0.234 422 G C 0.237 175.074 174.900 -0.105 0.000 0.989 422 G CA 0.508 45.554 45.100 -0.090 0.000 0.676 422 G HN 0.445 nan 8.290 nan 0.000 0.522 423 S N -0.625 114.995 115.700 -0.132 0.000 2.687 423 S HA 0.791 5.278 4.470 0.028 0.000 0.283 423 S C 0.349 174.782 174.600 -0.279 0.000 1.170 423 S CA -0.981 57.118 58.200 -0.167 0.000 1.008 423 S CB 1.888 65.003 63.200 -0.141 0.000 1.026 423 S HN 0.562 nan 8.310 nan 0.000 0.541 424 I N 2.029 122.378 120.570 -0.369 0.000 2.371 424 I HA 0.309 4.496 4.170 0.028 0.000 0.290 424 I C 0.356 175.870 176.117 -1.005 0.000 1.028 424 I CA -0.586 60.303 61.300 -0.686 0.000 1.345 424 I CB 0.664 38.236 38.000 -0.713 0.000 1.407 424 I HN 0.435 nan 8.210 nan 0.000 0.501 425 K N 6.094 125.730 120.400 -1.273 0.000 2.118 425 K HA 0.570 4.907 4.320 0.028 0.000 0.254 425 K C -1.089 174.457 176.600 -1.757 0.000 0.961 425 K CA -0.632 54.858 56.287 -1.329 0.000 0.876 425 K CB 1.968 33.715 32.500 -1.256 0.000 1.077 425 K HN 0.326 nan 8.250 nan 0.000 0.440 426 Y N -0.007 119.784 120.300 -0.848 0.000 2.605 426 Y HA 0.526 5.091 4.550 0.026 0.000 0.343 426 Y C 0.082 175.801 175.900 -0.303 0.000 1.036 426 Y CA -0.990 56.742 58.100 -0.614 0.000 1.065 426 Y CB 1.699 39.911 38.460 -0.412 0.000 1.288 426 Y HN 0.266 nan 8.280 nan 0.000 0.481 427 I N 2.847 123.476 120.570 0.098 0.000 2.411 427 I HA 0.407 4.594 4.170 0.028 0.000 0.284 427 I C -0.799 175.390 176.117 0.119 0.000 1.012 427 I CA -0.144 61.237 61.300 0.135 0.000 1.119 427 I CB 0.889 39.000 38.000 0.186 0.000 1.261 427 I HN 0.533 nan 8.210 nan 0.000 0.448 428 M N 5.230 124.875 119.600 0.076 0.000 2.819 428 M HA 0.549 5.046 4.480 0.028 0.000 0.300 428 M C -0.533 175.773 176.300 0.010 0.000 1.237 428 M CA -0.925 54.401 55.300 0.044 0.000 0.813 428 M CB 2.090 34.705 32.600 0.025 0.000 1.755 428 M HN 0.276 nan 8.290 nan 0.000 0.484 429 L N 1.085 122.300 121.223 -0.013 0.000 2.464 429 L HA 0.161 4.518 4.340 0.028 0.000 0.264 429 L C 0.261 177.121 176.870 -0.016 0.000 1.199 429 L CA -0.192 54.635 54.840 -0.022 0.000 0.818 429 L CB 0.189 42.228 42.059 -0.033 0.000 1.102 429 L HN 0.752 nan 8.230 nan 0.000 0.473 430 N N 1.765 120.456 118.700 -0.015 0.000 2.444 430 N HA 0.071 4.829 4.740 0.028 0.000 0.255 430 N C -2.009 173.498 175.510 -0.005 0.000 1.255 430 N CA -0.941 52.102 53.050 -0.011 0.000 0.933 430 N CB 1.003 39.478 38.487 -0.020 0.000 1.143 430 N HN 0.269 nan 8.380 nan 0.000 0.453 431 P HA -0.182 nan 4.420 nan 0.000 0.220 431 P C 0.662 177.997 177.300 0.059 0.000 1.144 431 P CA 1.213 64.313 63.100 -0.001 0.000 0.800 431 P CB 0.029 31.698 31.700 -0.052 0.000 0.772 432 S N -2.214 113.536 115.700 0.083 0.000 2.562 432 S HA 0.036 4.524 4.470 0.028 0.000 0.221 432 S C 1.000 175.740 174.600 0.232 0.000 0.975 432 S CA -0.135 58.184 58.200 0.198 0.000 0.918 432 S CB -1.006 62.304 63.200 0.183 0.000 0.772 432 S HN 0.180 nan 8.310 nan 0.000 0.531 433 S N 1.054 116.797 115.700 0.071 0.000 2.600 433 S HA 0.348 4.835 4.470 0.028 0.000 0.265 433 S C 1.028 175.372 174.600 -0.428 0.000 1.325 433 S CA -0.826 57.346 58.200 -0.046 0.000 1.002 433 S CB 1.005 64.178 63.200 -0.045 0.000 0.921 433 S HN 0.396 nan 8.310 nan 0.000 0.554 434 R N 0.185 120.272 120.500 -0.688 0.000 2.066 434 R HA -0.021 4.336 4.340 0.028 0.000 0.232 434 R C 2.136 177.955 176.300 -0.802 0.000 1.131 434 R CA 1.566 56.876 56.100 -1.316 0.000 0.955 434 R CB -0.573 29.291 30.300 -0.726 0.000 0.851 434 R HN 0.868 nan 8.270 nan 0.000 0.432 435 I N 0.949 121.271 120.570 -0.414 0.000 2.454 435 I HA -0.265 3.922 4.170 0.028 0.000 0.254 435 I C 1.811 177.788 176.117 -0.234 0.000 1.156 435 I CA 1.260 62.391 61.300 -0.280 0.000 1.433 435 I CB 0.112 38.008 38.000 -0.173 0.000 1.082 435 I HN 0.105 nan 8.210 nan 0.000 0.432 436 K N -0.064 120.197 120.400 -0.232 0.000 2.141 436 K HA 0.137 4.474 4.320 0.028 0.000 0.202 436 K C 1.998 178.514 176.600 -0.140 0.000 1.045 436 K CA 1.178 57.382 56.287 -0.138 0.000 0.971 436 K CB -0.905 31.552 32.500 -0.071 0.000 0.795 436 K HN 0.334 nan 8.250 nan 0.000 0.459 437 G N 1.437 110.095 108.800 -0.236 0.000 2.422 437 G HA2 -0.273 3.704 3.960 0.028 0.000 0.218 437 G HA3 -0.273 3.704 3.960 0.028 0.000 0.218 437 G C 1.524 176.274 174.900 -0.251 0.000 1.146 437 G CA 0.768 45.776 45.100 -0.152 0.000 0.769 437 G HN 0.405 nan 8.290 nan 0.000 0.547 438 E N -0.053 119.864 120.200 -0.472 0.000 2.106 438 E HA -0.103 4.264 4.350 0.028 0.000 0.192 438 E C 2.338 178.893 176.600 -0.074 0.000 0.984 438 E CA 1.004 57.340 56.400 -0.106 0.000 0.806 438 E CB -0.032 29.585 29.700 -0.139 0.000 0.750 438 E HN 0.386 nan 8.360 nan 0.000 0.458 439 K N 0.415 120.745 120.400 -0.116 0.000 2.155 439 K HA -0.138 4.199 4.320 0.028 0.000 0.203 439 K C 1.626 178.198 176.600 -0.048 0.000 1.052 439 K CA 1.463 57.701 56.287 -0.082 0.000 0.948 439 K CB 0.068 32.518 32.500 -0.083 0.000 0.728 439 K HN 0.012 nan 8.250 nan 0.000 0.448 440 D N -0.831 119.564 120.400 -0.008 0.000 2.149 440 D HA -0.159 4.498 4.640 0.028 0.000 0.201 440 D C 1.364 177.757 176.300 0.155 0.000 0.972 440 D CA 0.737 54.788 54.000 0.084 0.000 0.835 440 D CB -0.053 40.916 40.800 0.282 0.000 0.966 440 D HN 0.304 nan 8.370 nan 0.000 0.476 441 W N 1.566 122.701 121.300 -0.275 0.000 2.358 441 W HA -0.080 4.597 4.660 0.028 0.000 0.303 441 W C 1.963 178.451 176.519 -0.052 0.000 1.208 441 W CA 1.228 58.338 57.345 -0.392 0.000 1.274 441 W CB -0.775 28.222 29.460 -0.771 0.000 1.138 441 W HN 0.078 nan 8.180 nan 0.000 0.515 442 Q N 0.071 119.852 119.800 -0.033 0.000 2.119 442 Q HA -0.222 4.135 4.340 0.028 0.000 0.201 442 Q C 2.291 178.270 176.000 -0.034 0.000 0.972 442 Q CA 1.903 57.635 55.803 -0.119 0.000 0.847 442 Q CB -0.414 28.237 28.738 -0.144 0.000 0.903 442 Q HN 0.272 nan 8.270 nan 0.000 0.433 443 K N -0.016 120.353 120.400 -0.052 0.000 2.063 443 K HA -0.199 4.138 4.320 0.028 0.000 0.208 443 K C 1.580 178.145 176.600 -0.060 0.000 1.048 443 K CA 1.352 57.566 56.287 -0.121 0.000 0.928 443 K CB -0.027 32.315 32.500 -0.263 0.000 0.713 443 K HN 0.172 nan 8.250 nan 0.000 0.442 444 Y N 1.300 121.756 120.300 0.260 0.000 2.314 444 Y HA -0.062 4.501 4.550 0.021 0.000 0.293 444 Y C 2.296 178.368 175.900 0.286 0.000 1.129 444 Y CA 0.811 59.136 58.100 0.374 0.000 1.201 444 Y CB -0.077 38.688 38.460 0.508 0.000 0.999 444 Y HN 0.111 nan 8.280 nan 0.000 0.541 445 E N -0.581 119.806 120.200 0.312 0.000 2.150 445 E HA -0.115 4.252 4.350 0.028 0.000 0.193 445 E C 2.114 178.737 176.600 0.040 0.000 0.985 445 E CA 1.405 57.890 56.400 0.141 0.000 0.814 445 E CB -0.501 29.210 29.700 0.018 0.000 0.752 445 E HN 0.397 nan 8.360 nan 0.000 0.466 446 T N 1.075 115.650 114.554 0.035 0.000 2.821 446 T HA -0.070 4.298 4.350 0.028 0.000 0.267 446 T C 1.899 176.600 174.700 0.001 0.000 1.046 446 T CA 1.297 63.392 62.100 -0.010 0.000 1.139 446 T CB -0.108 68.748 68.868 -0.020 0.000 0.871 446 T HN 0.250 nan 8.240 nan 0.000 0.454 447 A N 1.520 124.406 122.820 0.110 0.000 2.015 447 A HA -0.039 4.298 4.320 0.028 0.000 0.219 447 A C 2.343 179.979 177.584 0.088 0.000 1.163 447 A CA 1.054 53.225 52.037 0.223 0.000 0.646 447 A CB -0.348 18.982 19.000 0.549 0.000 0.806 447 A HN 0.396 nan 8.150 nan 0.000 0.448 448 R N -0.879 119.531 120.500 -0.150 0.000 2.119 448 R HA 0.054 4.411 4.340 0.028 0.000 0.222 448 R C 2.279 178.438 176.300 -0.234 0.000 1.088 448 R CA 0.931 56.768 56.100 -0.437 0.000 0.984 448 R CB -0.177 29.868 30.300 -0.424 0.000 0.884 448 R HN 0.434 nan 8.270 nan 0.000 0.447 449 R N 0.439 120.848 120.500 -0.152 0.000 2.115 449 R HA -0.074 4.283 4.340 0.028 0.000 0.226 449 R C 2.156 178.349 176.300 -0.179 0.000 1.100 449 R CA 0.777 56.795 56.100 -0.137 0.000 0.980 449 R CB -0.277 29.961 30.300 -0.103 0.000 0.875 449 R HN 0.106 nan 8.270 nan 0.000 0.445 450 L N 1.692 122.778 121.223 -0.228 0.000 2.093 450 L HA -0.126 4.231 4.340 0.028 0.000 0.208 450 L C 2.154 178.744 176.870 -0.466 0.000 1.085 450 L CA 1.807 56.428 54.840 -0.366 0.000 0.755 450 L CB -0.423 41.337 42.059 -0.498 0.000 0.904 450 L HN -0.046 nan 8.230 nan 0.000 0.435 451 K N 0.552 120.705 120.400 -0.413 0.000 2.063 451 K HA -0.246 4.091 4.320 0.028 0.000 0.208 451 K C 1.942 178.441 176.600 -0.167 0.000 1.048 451 K CA 2.031 58.143 56.287 -0.291 0.000 0.928 451 K CB -0.149 32.353 32.500 0.003 0.000 0.713 451 K HN 0.615 nan 8.250 nan 0.000 0.442 452 K N -0.113 120.198 120.400 -0.148 0.000 2.486 452 K HA -0.047 4.290 4.320 0.028 0.000 0.194 452 K C 1.359 177.898 176.600 -0.103 0.000 1.033 452 K CA 1.067 57.293 56.287 -0.102 0.000 1.004 452 K CB -0.026 32.420 32.500 -0.089 0.000 0.798 452 K HN 0.341 nan 8.250 nan 0.000 0.495 453 C N -2.496 116.720 119.300 -0.141 0.000 3.512 453 C HA 0.372 4.849 4.460 0.028 0.000 0.276 453 C C 1.723 176.635 174.990 -0.131 0.000 1.592 453 C CA -0.791 58.155 59.018 -0.121 0.000 1.803 453 C CB -0.439 27.233 27.740 -0.113 0.000 2.996 453 C HN 0.215 nan 8.230 nan 0.000 0.590 454 V N 1.905 121.718 119.914 -0.169 0.000 2.453 454 V HA -0.090 4.048 4.120 0.028 0.000 0.247 454 V C 2.230 178.291 176.094 -0.055 0.000 1.048 454 V CA 2.691 64.907 62.300 -0.140 0.000 1.049 454 V CB -0.239 31.421 31.823 -0.272 0.000 0.672 454 V HN 0.518 nan 8.190 nan 0.000 0.457 455 D N -0.340 120.029 120.400 -0.052 0.000 2.178 455 D HA -0.144 4.513 4.640 0.028 0.000 0.202 455 D C 2.142 178.385 176.300 -0.095 0.000 0.974 455 D CA 1.146 55.113 54.000 -0.055 0.000 0.841 455 D CB -0.161 40.622 40.800 -0.029 0.000 0.953 455 D HN 0.447 nan 8.370 nan 0.000 0.478 456 K N 0.471 120.820 120.400 -0.085 0.000 2.097 456 K HA -0.068 4.269 4.320 0.028 0.000 0.205 456 K C 2.032 178.567 176.600 -0.108 0.000 1.050 456 K CA 0.732 56.966 56.287 -0.088 0.000 0.938 456 K CB -0.053 32.405 32.500 -0.070 0.000 0.718 456 K HN 0.127 nan 8.250 nan 0.000 0.442 457 I N 0.521 121.035 120.570 -0.094 0.000 2.353 457 I HA -0.196 3.991 4.170 0.028 0.000 0.248 457 I C 2.485 178.439 176.117 -0.272 0.000 1.119 457 I CA 0.849 62.111 61.300 -0.065 0.000 1.417 457 I CB -0.145 37.904 38.000 0.081 0.000 1.078 457 I HN 0.132 nan 8.210 nan 0.000 0.421 458 R N 0.889 121.145 120.500 -0.408 0.000 2.081 458 R HA -0.145 4.212 4.340 0.028 0.000 0.235 458 R C 1.994 177.820 176.300 -0.789 0.000 1.131 458 R CA 1.895 57.450 56.100 -0.909 0.000 0.960 458 R CB -0.459 29.586 30.300 -0.426 0.000 0.856 458 R HN 0.484 nan 8.270 nan 0.000 0.436 459 N N 0.130 118.587 118.700 -0.405 0.000 2.244 459 N HA -0.191 4.566 4.740 0.028 0.000 0.183 459 N C 1.858 177.194 175.510 -0.290 0.000 1.016 459 N CA 0.666 53.537 53.050 -0.298 0.000 0.866 459 N CB 0.017 38.401 38.487 -0.173 0.000 0.980 459 N HN 0.274 nan 8.380 nan 0.000 0.430 460 Q N 0.395 120.048 119.800 -0.244 0.000 2.083 460 Q HA -0.166 4.191 4.340 0.028 0.000 0.198 460 Q C 1.799 177.710 176.000 -0.148 0.000 0.969 460 Q CA 1.180 56.896 55.803 -0.145 0.000 0.838 460 Q CB 0.001 28.709 28.738 -0.050 0.000 0.900 460 Q HN 0.626 nan 8.270 nan 0.000 0.436 461 Y N -0.736 119.432 120.300 -0.220 0.000 2.439 461 Y HA 0.055 4.622 4.550 0.028 0.000 0.292 461 Y C 1.678 177.031 175.900 -0.912 0.000 1.130 461 Y CA 0.675 58.566 58.100 -0.349 0.000 1.254 461 Y CB -0.553 37.808 38.460 -0.164 0.000 1.000 461 Y HN -0.048 nan 8.280 nan 0.000 0.554 462 R N 0.690 120.709 120.500 -0.803 0.000 2.090 462 R HA -0.077 4.280 4.340 0.028 0.000 0.228 462 R C 1.953 177.835 176.300 -0.697 0.000 1.110 462 R CA 1.565 56.890 56.100 -1.291 0.000 0.973 462 R CB -0.161 29.670 30.300 -0.781 0.000 0.869 462 R HN 0.538 nan 8.270 nan 0.000 0.440 463 E N 0.202 120.176 120.200 -0.378 0.000 2.216 463 E HA -0.110 4.257 4.350 0.028 0.000 0.192 463 E C 0.966 177.505 176.600 -0.100 0.000 0.988 463 E CA 0.650 56.949 56.400 -0.168 0.000 0.834 463 E CB 0.135 29.764 29.700 -0.118 0.000 0.772 463 E HN 0.241 nan 8.360 nan 0.000 0.479 464 D N -0.276 120.041 120.400 -0.138 0.000 2.348 464 D HA -0.118 4.539 4.640 0.028 0.000 0.216 464 D C 1.124 177.481 176.300 0.095 0.000 0.970 464 D CA 0.440 54.420 54.000 -0.033 0.000 0.889 464 D CB -0.094 40.688 40.800 -0.030 0.000 0.912 464 D HN 0.292 nan 8.370 nan 0.000 0.524 465 W N 1.134 122.449 121.300 0.024 0.000 2.519 465 W HA 0.041 4.717 4.660 0.027 0.000 0.266 465 W C 1.597 178.118 176.519 0.003 0.000 1.253 465 W CA 0.364 57.713 57.345 0.007 0.000 1.274 465 W CB -0.345 29.100 29.460 -0.026 0.000 1.114 465 W HN 0.089 nan 8.180 nan 0.000 0.596 466 K N 0.431 120.953 120.400 0.202 0.000 2.404 466 K HA 0.040 4.377 4.320 0.028 0.000 0.194 466 K C 1.130 177.775 176.600 0.075 0.000 1.023 466 K CA 0.180 56.536 56.287 0.115 0.000 1.094 466 K CB 0.176 32.724 32.500 0.079 0.000 0.841 466 K HN -0.125 nan 8.250 nan 0.000 0.523 467 S N 0.868 116.612 115.700 0.074 0.000 2.573 467 S HA 0.057 4.544 4.470 0.028 0.000 0.277 467 S C 0.869 175.496 174.600 0.045 0.000 1.346 467 S CA -0.345 57.882 58.200 0.045 0.000 1.034 467 S CB 1.199 64.416 63.200 0.030 0.000 0.879 467 S HN 0.098 nan 8.310 nan 0.000 0.528 468 K N 0.496 120.913 120.400 0.028 0.000 2.148 468 K HA -0.013 4.324 4.320 0.028 0.000 0.204 468 K C 0.894 177.509 176.600 0.026 0.000 1.050 468 K CA 1.093 57.395 56.287 0.025 0.000 0.942 468 K CB -0.013 32.496 32.500 0.014 0.000 0.724 468 K HN 0.734 nan 8.250 nan 0.000 0.446 469 E N 0.529 120.741 120.200 0.020 0.000 2.249 469 E HA 0.057 4.424 4.350 0.028 0.000 0.280 469 E C 0.419 177.036 176.600 0.027 0.000 1.016 469 E CA -0.246 56.162 56.400 0.013 0.000 0.830 469 E CB 1.169 30.864 29.700 -0.007 0.000 1.081 469 E HN -0.010 nan 8.360 nan 0.000 0.395 470 M N 4.187 123.804 119.600 0.029 0.000 2.200 470 M HA -0.100 4.397 4.480 0.028 0.000 0.265 470 M C 1.458 177.735 176.300 -0.039 0.000 1.066 470 M CA 1.638 56.964 55.300 0.043 0.000 1.127 470 M CB 0.181 32.811 32.600 0.050 0.000 1.379 470 M HN 0.398 nan 8.290 nan 0.000 0.420 471 K N -0.839 119.523 120.400 -0.063 0.000 2.147 471 K HA -0.112 4.225 4.320 0.028 0.000 0.205 471 K C 1.675 178.199 176.600 -0.128 0.000 1.049 471 K CA 1.492 57.715 56.287 -0.108 0.000 0.936 471 K CB -0.336 32.112 32.500 -0.087 0.000 0.722 471 K HN 0.262 nan 8.250 nan 0.000 0.446 472 V N 1.173 121.034 119.914 -0.088 0.000 2.591 472 V HA -0.125 4.012 4.120 0.028 0.000 0.249 472 V C 2.161 178.232 176.094 -0.037 0.000 1.053 472 V CA 1.305 63.547 62.300 -0.096 0.000 1.068 472 V CB -0.424 31.357 31.823 -0.070 0.000 0.689 472 V HN 0.244 nan 8.190 nan 0.000 0.462 473 R N -0.220 120.300 120.500 0.034 0.000 2.073 473 R HA -0.119 4.238 4.340 0.028 0.000 0.229 473 R C 2.418 178.797 176.300 0.132 0.000 1.120 473 R CA 1.350 57.555 56.100 0.175 0.000 0.967 473 R CB -0.235 30.244 30.300 0.298 0.000 0.862 473 R HN 0.583 nan 8.270 nan 0.000 0.436 474 Q N -0.046 119.668 119.800 -0.143 0.000 2.079 474 Q HA -0.135 4.222 4.340 0.028 0.000 0.200 474 Q C 2.168 177.894 176.000 -0.457 0.000 0.974 474 Q CA 1.124 56.673 55.803 -0.423 0.000 0.840 474 Q CB -0.075 28.334 28.738 -0.549 0.000 0.898 474 Q HN 0.221 nan 8.270 nan 0.000 0.430 475 R N 0.285 120.593 120.500 -0.320 0.000 2.081 475 R HA -0.134 4.223 4.340 0.028 0.000 0.235 475 R C 2.075 178.238 176.300 -0.229 0.000 1.131 475 R CA 1.285 57.204 56.100 -0.301 0.000 0.960 475 R CB -0.155 29.992 30.300 -0.254 0.000 0.856 475 R HN 0.227 nan 8.270 nan 0.000 0.436 476 A N -0.211 122.551 122.820 -0.098 0.000 1.968 476 A HA -0.036 4.301 4.320 0.028 0.000 0.217 476 A C 2.143 179.783 177.584 0.094 0.000 1.169 476 A CA 1.064 53.119 52.037 0.029 0.000 0.638 476 A CB -0.140 18.956 19.000 0.160 0.000 0.812 476 A HN 0.211 nan 8.150 nan 0.000 0.446 477 V N -0.295 119.634 119.914 0.024 0.000 2.379 477 V HA -0.156 3.981 4.120 0.028 0.000 0.245 477 V C 3.011 178.812 176.094 -0.488 0.000 1.044 477 V CA 1.690 63.897 62.300 -0.155 0.000 1.036 477 V CB -1.007 30.817 31.823 0.002 0.000 0.664 477 V HN 0.574 nan 8.190 nan 0.000 0.453 478 A N -0.559 121.885 122.820 -0.627 0.000 1.933 478 A HA -0.143 4.194 4.320 0.028 0.000 0.218 478 A C 2.242 179.621 177.584 -0.341 0.000 1.175 478 A CA 1.613 53.270 52.037 -0.634 0.000 0.628 478 A CB -0.498 17.936 19.000 -0.943 0.000 0.814 478 A HN 0.474 nan 8.150 nan 0.000 0.444 479 L N -1.876 119.128 121.223 -0.365 0.000 2.093 479 L HA -0.163 4.194 4.340 0.028 0.000 0.208 479 L C 2.520 179.081 176.870 -0.516 0.000 1.085 479 L CA 1.610 56.193 54.840 -0.428 0.000 0.755 479 L CB -0.340 41.486 42.059 -0.388 0.000 0.904 479 L HN 0.644 nan 8.230 nan 0.000 0.435 480 Y N -0.424 119.492 120.300 -0.640 0.000 2.200 480 Y HA -0.278 4.290 4.550 0.030 0.000 0.290 480 Y C 2.172 178.111 175.900 0.064 0.000 1.137 480 Y CA 1.429 59.301 58.100 -0.381 0.000 1.163 480 Y CB -0.280 38.152 38.460 -0.047 0.000 0.988 480 Y HN 0.049 nan 8.280 nan 0.000 0.518 481 F N 0.131 120.024 119.950 -0.095 0.000 2.186 481 F HA -0.160 4.384 4.527 0.029 0.000 0.299 481 F C 2.313 177.991 175.800 -0.203 0.000 1.090 481 F CA 0.947 58.860 58.000 -0.145 0.000 1.307 481 F CB -1.175 37.847 39.000 0.036 0.000 1.019 481 F HN 0.096 nan 8.300 nan 0.000 0.489 482 I N -0.536 120.020 120.570 -0.023 0.000 2.546 482 I HA -0.214 3.973 4.170 0.028 0.000 0.255 482 I C 2.015 178.062 176.117 -0.115 0.000 1.163 482 I CA 1.186 62.415 61.300 -0.118 0.000 1.457 482 I CB -0.222 37.644 38.000 -0.224 0.000 1.092 482 I HN 0.010 nan 8.210 nan 0.000 0.434 483 D N 0.821 121.141 120.400 -0.135 0.000 2.202 483 D HA -0.136 4.521 4.640 0.028 0.000 0.214 483 D C 2.163 178.546 176.300 0.138 0.000 0.967 483 D CA 1.199 55.254 54.000 0.091 0.000 0.871 483 D CB 0.128 41.048 40.800 0.200 0.000 1.020 483 D HN -0.032 nan 8.370 nan 0.000 0.474 484 K N -0.221 120.185 120.400 0.009 0.000 2.001 484 K HA 0.017 4.354 4.320 0.028 0.000 0.208 484 K C 1.758 178.339 176.600 -0.033 0.000 1.048 484 K CA 0.844 57.110 56.287 -0.035 0.000 0.932 484 K CB 0.001 32.333 32.500 -0.280 0.000 0.715 484 K HN 0.195 nan 8.250 nan 0.000 0.437 485 L N 0.237 121.410 121.223 -0.085 0.000 2.640 485 L HA 0.252 4.609 4.340 0.028 0.000 0.230 485 L C 0.467 177.291 176.870 -0.077 0.000 1.123 485 L CA 0.141 54.929 54.840 -0.086 0.000 0.900 485 L CB 0.358 42.298 42.059 -0.199 0.000 1.146 485 L HN 0.217 nan 8.230 nan 0.000 0.484 486 A N 0.950 123.750 122.820 -0.035 0.000 2.745 486 A HA -0.210 4.127 4.320 0.028 0.000 0.296 486 A C 0.320 177.866 177.584 -0.063 0.000 1.500 486 A CA 0.540 52.575 52.037 -0.004 0.000 0.766 486 A CB -2.379 16.634 19.000 0.021 0.000 1.030 486 A HN 0.370 nan 8.150 nan 0.000 0.489 487 L N -0.399 120.752 121.223 -0.121 0.000 2.417 487 L HA 0.344 4.701 4.340 0.028 0.000 0.268 487 L C 1.354 178.192 176.870 -0.054 0.000 1.158 487 L CA -0.447 54.300 54.840 -0.155 0.000 0.819 487 L CB 0.471 42.401 42.059 -0.215 0.000 1.112 487 L HN 0.494 nan 8.230 nan 0.000 0.458 488 R N 1.353 121.833 120.500 -0.032 0.000 2.582 488 R HA 0.392 4.750 4.340 0.028 0.000 0.271 488 R C -0.083 176.218 176.300 0.001 0.000 1.078 488 R CA -0.598 55.508 56.100 0.009 0.000 1.127 488 R CB 0.619 30.936 30.300 0.029 0.000 1.038 488 R HN 0.721 nan 8.270 nan 0.000 0.500 489 A N 1.887 124.715 122.820 0.013 0.000 2.544 489 A HA 0.215 4.552 4.320 0.028 0.000 0.301 489 A C 0.662 178.250 177.584 0.007 0.000 1.368 489 A CA -0.244 51.795 52.037 0.003 0.000 1.045 489 A CB -0.316 18.690 19.000 0.010 0.000 1.129 489 A HN 0.822 nan 8.150 nan 0.000 0.540 490 G N 3.271 112.071 108.800 0.001 0.000 2.363 490 G HA2 0.104 4.082 3.960 0.028 0.000 0.285 490 G HA3 0.104 4.082 3.960 0.028 0.000 0.285 490 G C 0.089 174.995 174.900 0.009 0.000 1.084 490 G CA -0.400 44.702 45.100 0.003 0.000 1.216 490 G HN 0.762 nan 8.290 nan 0.000 0.429 491 N N 1.978 120.685 118.700 0.012 0.000 2.518 491 N HA 0.045 4.802 4.740 0.028 0.000 0.266 491 N C 0.667 176.184 175.510 0.012 0.000 1.196 491 N CA -0.130 52.926 53.050 0.011 0.000 0.947 491 N CB 1.104 39.599 38.487 0.012 0.000 1.098 491 N HN 0.632 nan 8.380 nan 0.000 0.450 492 E N 1.981 122.187 120.200 0.010 0.000 2.360 492 E HA 0.069 4.436 4.350 0.028 0.000 0.269 492 E C -0.262 176.342 176.600 0.007 0.000 1.022 492 E CA 0.015 56.421 56.400 0.009 0.000 0.887 492 E CB 0.751 30.455 29.700 0.007 0.000 0.990 492 E HN 0.418 nan 8.360 nan 0.000 0.426 493 K N 2.178 122.582 120.400 0.007 0.000 2.395 493 K HA 0.419 4.756 4.320 0.028 0.000 0.247 493 K C -0.554 176.045 176.600 -0.002 0.000 0.973 493 K CA -0.904 55.384 56.287 0.002 0.000 0.828 493 K CB 1.477 33.978 32.500 0.002 0.000 1.272 493 K HN 0.372 nan 8.250 nan 0.000 0.439 494 E N 2.118 122.314 120.200 -0.006 0.000 2.366 494 E HA -0.025 4.342 4.350 0.028 0.000 0.266 494 E C -0.454 176.139 176.600 -0.011 0.000 1.015 494 E CA -0.053 56.343 56.400 -0.008 0.000 0.906 494 E CB 0.565 30.259 29.700 -0.010 0.000 0.979 494 E HN 0.468 nan 8.360 nan 0.000 0.443 495 E N 2.113 122.309 120.200 -0.006 0.000 2.376 495 E HA 0.203 4.570 4.350 0.028 0.000 0.266 495 E C 0.713 177.308 176.600 -0.008 0.000 1.009 495 E CA 0.012 56.408 56.400 -0.006 0.000 0.902 495 E CB 0.592 30.292 29.700 0.001 0.000 0.972 495 E HN 0.693 nan 8.360 nan 0.000 0.439 496 G N 2.726 111.518 108.800 -0.013 0.000 2.159 496 G HA2 -0.281 3.696 3.960 0.028 0.000 0.256 496 G HA3 -0.281 3.696 3.960 0.028 0.000 0.256 496 G C 0.632 175.522 174.900 -0.016 0.000 0.977 496 G CA 0.359 45.454 45.100 -0.009 0.000 0.652 496 G HN 0.594 nan 8.290 nan 0.000 0.531 497 E N -0.360 119.819 120.200 -0.035 0.000 2.330 497 E HA 0.138 4.505 4.350 0.028 0.000 0.200 497 E C 1.399 177.949 176.600 -0.084 0.000 0.922 497 E CA 1.489 57.871 56.400 -0.031 0.000 0.935 497 E CB 0.613 30.301 29.700 -0.020 0.000 0.917 497 E HN 0.773 nan 8.360 nan 0.000 0.491 498 T N -1.752 112.702 114.554 -0.168 0.000 2.907 498 T HA 0.736 5.104 4.350 0.028 0.000 0.290 498 T C -0.114 174.370 174.700 -0.360 0.000 1.066 498 T CA -0.852 61.037 62.100 -0.352 0.000 1.012 498 T CB 2.144 70.939 68.868 -0.122 0.000 1.184 498 T HN 0.025 nan 8.240 nan 0.000 0.522 499 A N 0.954 123.535 122.820 -0.399 0.000 2.440 499 A HA 0.407 4.745 4.320 0.028 0.000 0.251 499 A C 0.305 177.858 177.584 -0.052 0.000 1.089 499 A CA -0.356 51.585 52.037 -0.161 0.000 0.779 499 A CB -0.401 18.569 19.000 -0.050 0.000 1.022 499 A HN 0.857 nan 8.150 nan 0.000 0.492 500 D N 2.369 122.764 120.400 -0.008 0.000 2.359 500 D HA 0.259 4.916 4.640 0.028 0.000 0.273 500 D C 0.295 176.629 176.300 0.057 0.000 1.362 500 D CA 0.925 54.944 54.000 0.032 0.000 1.010 500 D CB -0.135 40.699 40.800 0.056 0.000 1.090 500 D HN 0.606 nan 8.370 nan 0.000 0.521 501 T N 0.267 114.850 114.554 0.049 0.000 2.900 501 T HA 0.684 5.051 4.350 0.028 0.000 0.295 501 T C -0.082 174.644 174.700 0.043 0.000 1.044 501 T CA -0.823 61.315 62.100 0.063 0.000 0.995 501 T CB 1.501 70.409 68.868 0.068 0.000 1.072 501 T HN 0.165 nan 8.240 nan 0.000 0.473 502 V N -0.973 118.956 119.914 0.026 0.000 3.141 502 V HA 1.075 5.212 4.120 0.028 0.000 0.312 502 V C 0.197 176.250 176.094 -0.069 0.000 1.157 502 V CA -0.430 61.838 62.300 -0.053 0.000 1.041 502 V CB 1.380 33.099 31.823 -0.174 0.000 1.071 502 V HN 1.383 nan 8.190 nan 0.000 0.441 503 G N -1.645 107.086 108.800 -0.115 0.000 3.222 503 G HA2 0.426 4.403 3.960 0.028 0.000 0.263 503 G HA3 0.426 4.403 3.960 0.028 0.000 0.263 503 G C 0.546 175.349 174.900 -0.162 0.000 1.312 503 G CA 0.198 45.235 45.100 -0.105 0.000 0.934 503 G HN 1.100 nan 8.290 nan 0.000 0.577 504 C N -0.698 118.563 119.300 -0.066 0.000 2.413 504 C HA -0.102 4.375 4.460 0.028 0.000 0.278 504 C C 2.977 178.081 174.990 0.191 0.000 1.224 504 C CA 1.775 60.830 59.018 0.062 0.000 1.732 504 C CB -1.081 26.702 27.740 0.071 0.000 2.050 504 C HN 0.585 nan 8.230 nan 0.000 0.463 505 C N 1.379 120.734 119.300 0.092 0.000 2.472 505 C HA 0.044 4.521 4.460 0.028 0.000 0.278 505 C C 2.491 177.566 174.990 0.143 0.000 1.447 505 C CA 1.255 60.341 59.018 0.114 0.000 1.773 505 C CB -1.547 26.194 27.740 0.003 0.000 1.793 505 C HN 0.876 nan 8.230 nan 0.000 0.544 506 S N -0.743 115.004 115.700 0.079 0.000 2.568 506 S HA 0.322 4.809 4.470 0.028 0.000 0.232 506 S C 0.136 174.757 174.600 0.035 0.000 0.975 506 S CA -0.231 57.998 58.200 0.048 0.000 0.949 506 S CB -0.386 62.826 63.200 0.020 0.000 0.829 506 S HN 0.527 nan 8.310 nan 0.000 0.479 507 L N 2.502 123.743 121.223 0.030 0.000 2.490 507 L HA 0.268 4.625 4.340 0.028 0.000 0.274 507 L C 0.841 177.725 176.870 0.022 0.000 1.201 507 L CA 0.026 54.869 54.840 0.004 0.000 0.869 507 L CB 0.433 42.460 42.059 -0.053 0.000 1.123 507 L HN 0.245 nan 8.230 nan 0.000 0.484 508 R N 1.671 122.235 120.500 0.107 0.000 2.691 508 R HA 0.279 4.637 4.340 0.028 0.000 0.259 508 R C 0.991 177.172 176.300 -0.199 0.000 1.048 508 R CA -0.924 55.096 56.100 -0.133 0.000 1.086 508 R CB 1.353 31.482 30.300 -0.284 0.000 1.166 508 R HN 0.373 nan 8.270 nan 0.000 0.526 509 V N 1.528 121.327 119.914 -0.192 0.000 2.392 509 V HA -0.278 3.859 4.120 0.028 0.000 0.249 509 V C 2.094 178.083 176.094 -0.175 0.000 1.059 509 V CA 2.312 64.511 62.300 -0.168 0.000 1.051 509 V CB -0.805 30.938 31.823 -0.132 0.000 0.658 509 V HN 0.854 nan 8.190 nan 0.000 0.455 510 E N -0.463 119.593 120.200 -0.241 0.000 2.418 510 E HA -0.223 4.144 4.350 0.028 0.000 0.197 510 E C 1.610 178.132 176.600 -0.129 0.000 1.026 510 E CA 1.350 57.627 56.400 -0.206 0.000 0.862 510 E CB -0.448 29.114 29.700 -0.229 0.000 0.799 510 E HN 0.801 nan 8.360 nan 0.000 0.518 511 H N 0.919 119.991 119.070 0.004 0.000 2.551 511 H HA 0.232 4.806 4.556 0.030 0.000 0.266 511 H C 0.704 176.062 175.328 0.049 0.000 0.964 511 H CA 0.253 56.350 56.048 0.082 0.000 1.180 511 H CB 0.204 29.997 29.762 0.053 0.000 1.408 511 H HN 0.288 nan 8.280 nan 0.000 0.563 512 I N -1.862 118.702 120.570 -0.009 0.000 2.608 512 I HA 0.446 4.633 4.170 0.028 0.000 0.295 512 I C -1.154 174.860 176.117 -0.172 0.000 1.049 512 I CA -1.132 60.053 61.300 -0.192 0.000 1.063 512 I CB 2.335 40.101 38.000 -0.390 0.000 1.248 512 I HN -0.143 nan 8.210 nan 0.000 0.424 513 N N 6.600 125.191 118.700 -0.182 0.000 2.448 513 N HA 0.501 5.258 4.740 0.028 0.000 0.279 513 N C -1.233 174.118 175.510 -0.264 0.000 1.025 513 N CA -0.403 52.532 53.050 -0.192 0.000 0.898 513 N CB 2.705 41.141 38.487 -0.085 0.000 1.303 513 N HN 0.603 nan 8.380 nan 0.000 0.495 514 L N 2.772 123.801 121.223 -0.324 0.000 2.276 514 L HA 0.378 4.735 4.340 0.028 0.000 0.286 514 L C -0.292 176.476 176.870 -0.171 0.000 1.061 514 L CA -0.397 54.317 54.840 -0.209 0.000 0.807 514 L CB 0.272 42.082 42.059 -0.415 0.000 1.177 514 L HN 0.401 nan 8.230 nan 0.000 0.429 515 H N 3.152 122.437 119.070 0.358 0.000 2.823 515 H HA 0.236 4.809 4.556 0.028 0.000 0.332 515 H C -1.961 173.434 175.328 0.111 0.000 0.980 515 H CA -1.453 54.726 56.048 0.218 0.000 1.286 515 H CB 1.900 31.716 29.762 0.090 0.000 1.541 515 H HN 0.317 nan 8.280 nan 0.000 0.521 516 P HA -0.126 nan 4.420 nan 0.000 0.219 516 P C -0.630 176.452 177.300 -0.362 0.000 1.150 516 P CA 1.077 63.992 63.100 -0.309 0.000 0.814 516 P CB 0.430 32.055 31.700 -0.124 0.000 0.787 517 E N -0.829 119.283 120.200 -0.147 0.000 2.287 517 E HA 0.552 4.919 4.350 0.028 0.000 0.274 517 E C -1.495 175.060 176.600 -0.076 0.000 0.896 517 E CA -0.843 55.470 56.400 -0.145 0.000 0.788 517 E CB 1.420 31.034 29.700 -0.144 0.000 1.244 517 E HN -0.234 nan 8.360 nan 0.000 0.408 518 L N 3.197 124.367 121.223 -0.088 0.000 2.543 518 L HA 0.287 4.644 4.340 0.028 0.000 0.265 518 L C -0.724 176.101 176.870 -0.076 0.000 0.945 518 L CA -0.039 54.738 54.840 -0.104 0.000 0.869 518 L CB 1.473 43.439 42.059 -0.156 0.000 1.294 518 L HN 0.864 nan 8.230 nan 0.000 0.405 519 D N 3.488 123.848 120.400 -0.067 0.000 3.059 519 D HA -0.194 4.463 4.640 0.028 0.000 0.220 519 D C 1.054 177.330 176.300 -0.041 0.000 1.169 519 D CA 1.565 55.538 54.000 -0.045 0.000 0.902 519 D CB -0.558 40.223 40.800 -0.033 0.000 1.116 519 D HN 1.200 nan 8.370 nan 0.000 0.417 520 G N -0.092 108.677 108.800 -0.052 0.000 2.141 520 G HA2 -0.317 3.660 3.960 0.028 0.000 0.242 520 G HA3 -0.317 3.660 3.960 0.028 0.000 0.242 520 G C 0.068 174.933 174.900 -0.058 0.000 0.982 520 G CA 0.540 45.608 45.100 -0.052 0.000 0.662 520 G HN 0.459 nan 8.290 nan 0.000 0.527 521 Q N 0.041 119.803 119.800 -0.064 0.000 2.274 521 Q HA 0.567 4.924 4.340 0.028 0.000 0.260 521 Q C -0.588 175.337 176.000 -0.126 0.000 0.974 521 Q CA -0.709 55.056 55.803 -0.064 0.000 0.876 521 Q CB 1.342 30.065 28.738 -0.025 0.000 1.297 521 Q HN 0.459 nan 8.270 nan 0.000 0.446 522 E N 1.095 121.198 120.200 -0.162 0.000 2.283 522 E HA 0.192 4.559 4.350 0.028 0.000 0.278 522 E C -1.285 175.135 176.600 -0.300 0.000 1.027 522 E CA -0.444 55.732 56.400 -0.374 0.000 0.843 522 E CB 0.351 29.807 29.700 -0.407 0.000 1.062 522 E HN 0.414 nan 8.360 nan 0.000 0.401 523 Y N -0.392 119.726 120.300 -0.304 0.000 2.987 523 Y HA -0.216 4.351 4.550 0.028 0.000 0.177 523 Y C -0.594 175.256 175.900 -0.084 0.000 1.560 523 Y CA -0.491 57.311 58.100 -0.497 0.000 0.893 523 Y CB -1.628 36.570 38.460 -0.437 0.000 1.372 523 Y HN 0.224 nan 8.280 nan 0.000 0.397 524 V N 2.123 122.102 119.914 0.108 0.000 2.439 524 V HA 0.457 4.594 4.120 0.028 0.000 0.282 524 V C 0.281 176.576 176.094 0.336 0.000 1.039 524 V CA -0.915 61.513 62.300 0.213 0.000 0.913 524 V CB 1.793 33.689 31.823 0.121 0.000 0.983 524 V HN 0.177 nan 8.190 nan 0.000 0.460 525 V N 4.443 124.496 119.914 0.231 0.000 2.334 525 V HA 0.321 4.459 4.120 0.028 0.000 0.281 525 V C 0.233 176.285 176.094 -0.070 0.000 1.016 525 V CA -0.541 61.782 62.300 0.038 0.000 0.832 525 V CB 1.392 33.169 31.823 -0.078 0.000 0.999 525 V HN 0.934 nan 8.190 nan 0.000 0.439 526 E N 4.654 124.811 120.200 -0.071 0.000 1.996 526 E HA 0.314 4.681 4.350 0.028 0.000 0.280 526 E C -1.139 175.354 176.600 -0.178 0.000 1.092 526 E CA -0.430 55.916 56.400 -0.091 0.000 0.862 526 E CB 0.418 30.157 29.700 0.065 0.000 1.066 526 E HN 0.545 nan 8.360 nan 0.000 0.396 527 F N 3.030 122.918 119.950 -0.103 0.000 2.410 527 F HA 0.193 4.739 4.527 0.031 0.000 0.348 527 F C 0.525 176.323 175.800 -0.002 0.000 1.106 527 F CA -0.103 57.937 58.000 0.067 0.000 1.163 527 F CB 1.012 40.147 39.000 0.224 0.000 1.129 527 F HN 0.328 nan 8.300 nan 0.000 0.516 528 D N 5.429 126.077 120.400 0.413 0.000 2.319 528 D HA 0.286 4.943 4.640 0.028 0.000 0.237 528 D C -1.342 175.224 176.300 0.443 0.000 1.353 528 D CA -0.143 54.062 54.000 0.340 0.000 0.992 528 D CB 0.569 41.574 40.800 0.343 0.000 1.368 528 D HN 0.255 nan 8.370 nan 0.000 0.564 529 F N 0.615 120.676 119.950 0.185 0.000 2.779 529 F HA 0.595 5.139 4.527 0.029 0.000 0.316 529 F C -1.885 173.928 175.800 0.023 0.000 1.164 529 F CA -1.259 56.738 58.000 -0.005 0.000 0.924 529 F CB 1.092 39.890 39.000 -0.337 0.000 1.348 529 F HN -0.044 nan 8.300 nan 0.000 0.467 530 L N 2.170 123.519 121.223 0.209 0.000 2.265 530 L HA 0.679 5.036 4.340 0.028 0.000 0.289 530 L C 0.539 177.554 176.870 0.241 0.000 1.033 530 L CA -0.500 54.422 54.840 0.136 0.000 0.814 530 L CB 0.925 43.048 42.059 0.108 0.000 1.203 530 L HN 1.022 nan 8.230 nan 0.000 0.423 531 G N 2.457 111.361 108.800 0.174 0.000 2.641 531 G HA2 0.202 4.179 3.960 0.028 0.000 0.239 531 G HA3 0.202 4.179 3.960 0.028 0.000 0.239 531 G C -0.494 174.478 174.900 0.121 0.000 1.402 531 G CA -0.643 44.579 45.100 0.205 0.000 1.046 531 G HN 0.548 nan 8.290 nan 0.000 0.565 532 K N 0.260 120.722 120.400 0.103 0.000 2.489 532 K HA 0.030 4.367 4.320 0.028 0.000 0.278 532 K C -0.287 176.362 176.600 0.082 0.000 1.000 532 K CA 0.717 57.056 56.287 0.087 0.000 1.012 532 K CB 0.112 32.665 32.500 0.087 0.000 0.903 532 K HN 0.479 nan 8.250 nan 0.000 0.485 533 D N 2.048 122.492 120.400 0.074 0.000 3.076 533 D HA -0.176 4.481 4.640 0.028 0.000 0.218 533 D C -0.481 175.854 176.300 0.058 0.000 1.156 533 D CA 1.405 55.443 54.000 0.063 0.000 0.921 533 D CB -1.442 39.391 40.800 0.054 0.000 1.113 533 D HN 0.711 nan 8.370 nan 0.000 0.418 534 S N -1.763 113.976 115.700 0.065 0.000 3.490 534 S HA -0.261 4.227 4.470 0.028 0.000 0.301 534 S C 0.566 175.196 174.600 0.050 0.000 1.233 534 S CA 0.778 59.015 58.200 0.061 0.000 0.914 534 S CB -1.517 61.717 63.200 0.057 0.000 1.047 534 S HN 0.577 nan 8.310 nan 0.000 0.602 535 I N 1.776 122.377 120.570 0.051 0.000 2.471 535 I HA 0.157 4.344 4.170 0.028 0.000 0.286 535 I C 0.990 177.116 176.117 0.015 0.000 1.079 535 I CA -0.061 61.262 61.300 0.037 0.000 1.398 535 I CB 0.539 38.572 38.000 0.055 0.000 1.403 535 I HN 0.178 nan 8.210 nan 0.000 0.530 536 R N 5.918 126.415 120.500 -0.004 0.000 2.442 536 R HA 0.095 4.452 4.340 0.028 0.000 0.291 536 R C -1.293 174.954 176.300 -0.088 0.000 1.069 536 R CA -0.162 55.916 56.100 -0.038 0.000 1.022 536 R CB 0.452 30.743 30.300 -0.016 0.000 0.976 536 R HN 0.518 nan 8.270 nan 0.000 0.443 537 Y N 5.138 125.207 120.300 -0.386 0.000 2.334 537 Y HA 0.248 4.813 4.550 0.026 0.000 0.336 537 Y C -1.702 173.997 175.900 -0.335 0.000 0.960 537 Y CA -0.734 57.061 58.100 -0.509 0.000 1.164 537 Y CB 0.811 38.637 38.460 -1.056 0.000 1.155 537 Y HN 0.600 nan 8.280 nan 0.000 0.478 538 Y N 6.802 126.743 120.300 -0.598 0.000 2.338 538 Y HA 0.530 5.096 4.550 0.027 0.000 0.333 538 Y C -1.497 174.142 175.900 -0.436 0.000 0.968 538 Y CA -0.746 57.153 58.100 -0.336 0.000 1.123 538 Y CB 0.936 39.287 38.460 -0.181 0.000 1.165 538 Y HN 0.721 nan 8.280 nan 0.000 0.452 539 N N 4.367 122.688 118.700 -0.632 0.000 2.431 539 N HA 0.293 5.050 4.740 0.028 0.000 0.275 539 N C -2.055 173.312 175.510 -0.238 0.000 1.091 539 N CA -0.747 52.074 53.050 -0.382 0.000 0.922 539 N CB 1.864 40.153 38.487 -0.330 0.000 1.666 539 N HN 0.632 nan 8.380 nan 0.000 0.484 540 K N 1.662 121.969 120.400 -0.154 0.000 2.334 540 K HA 0.434 4.771 4.320 0.028 0.000 0.265 540 K C -1.105 175.519 176.600 0.041 0.000 1.039 540 K CA -0.663 55.592 56.287 -0.053 0.000 0.920 540 K CB 2.086 34.559 32.500 -0.044 0.000 1.160 540 K HN 0.217 nan 8.250 nan 0.000 0.451 541 V N 5.126 125.115 119.914 0.125 0.000 2.487 541 V HA 0.389 4.526 4.120 0.028 0.000 0.298 541 V C -2.657 173.555 176.094 0.197 0.000 1.028 541 V CA -2.653 59.743 62.300 0.159 0.000 0.860 541 V CB 1.964 33.906 31.823 0.198 0.000 0.991 541 V HN 0.501 nan 8.190 nan 0.000 0.427 542 P HA 0.283 nan 4.420 nan 0.000 0.276 542 P C -0.646 176.815 177.300 0.269 0.000 1.253 542 P CA 0.172 63.386 63.100 0.189 0.000 0.766 542 P CB 1.016 32.796 31.700 0.133 0.000 0.845 543 V N 0.894 121.001 119.914 0.322 0.000 3.177 543 V HA 0.549 4.686 4.120 0.028 0.000 0.319 543 V C 0.135 176.368 176.094 0.231 0.000 1.125 543 V CA -0.952 61.573 62.300 0.375 0.000 1.029 543 V CB 1.370 33.464 31.823 0.450 0.000 1.119 543 V HN 0.243 nan 8.190 nan 0.000 0.452 544 E N 0.445 120.701 120.200 0.093 0.000 2.390 544 E HA 0.134 4.501 4.350 0.028 0.000 0.261 544 E C 0.556 177.036 176.600 -0.200 0.000 1.076 544 E CA -0.230 56.158 56.400 -0.021 0.000 0.905 544 E CB 1.288 30.955 29.700 -0.055 0.000 0.984 544 E HN 0.768 nan 8.360 nan 0.000 0.427 545 K N 1.628 121.866 120.400 -0.271 0.000 2.074 545 K HA -0.191 4.146 4.320 0.028 0.000 0.209 545 K C 1.714 178.070 176.600 -0.405 0.000 1.048 545 K CA 1.242 57.173 56.287 -0.594 0.000 0.926 545 K CB 0.197 32.434 32.500 -0.439 0.000 0.713 545 K HN 0.200 nan 8.250 nan 0.000 0.444 546 R N 0.249 120.581 120.500 -0.280 0.000 2.148 546 R HA -0.061 4.296 4.340 0.028 0.000 0.227 546 R C 2.187 178.210 176.300 -0.461 0.000 1.103 546 R CA 0.923 56.869 56.100 -0.256 0.000 0.983 546 R CB -0.453 29.829 30.300 -0.031 0.000 0.874 546 R HN 0.164 nan 8.270 nan 0.000 0.451 547 V N 0.243 119.747 119.914 -0.684 0.000 2.407 547 V HA -0.170 3.967 4.120 0.028 0.000 0.245 547 V C 2.036 177.926 176.094 -0.340 0.000 1.041 547 V CA 1.282 63.151 62.300 -0.718 0.000 1.040 547 V CB -0.679 30.665 31.823 -0.798 0.000 0.671 547 V HN 0.080 nan 8.190 nan 0.000 0.455 548 F N 1.239 120.980 119.950 -0.348 0.000 2.095 548 F HA -0.162 4.381 4.527 0.028 0.000 0.298 548 F C 2.468 178.102 175.800 -0.277 0.000 1.104 548 F CA 1.705 59.564 58.000 -0.234 0.000 1.232 548 F CB -0.105 38.767 39.000 -0.213 0.000 0.987 548 F HN -0.056 nan 8.300 nan 0.000 0.475 549 K N 0.249 120.565 120.400 -0.140 0.000 2.097 549 K HA -0.137 4.200 4.320 0.028 0.000 0.206 549 K C 1.758 178.140 176.600 -0.364 0.000 1.049 549 K CA 1.113 57.284 56.287 -0.193 0.000 0.933 549 K CB -0.773 31.639 32.500 -0.147 0.000 0.717 549 K HN 0.309 nan 8.250 nan 0.000 0.442 550 N N 1.067 119.487 118.700 -0.467 0.000 2.188 550 N HA -0.056 4.701 4.740 0.028 0.000 0.184 550 N C 1.907 176.610 175.510 -1.345 0.000 1.018 550 N CA 0.672 53.257 53.050 -0.776 0.000 0.858 550 N CB -0.131 38.015 38.487 -0.569 0.000 0.989 550 N HN 0.138 nan 8.380 nan 0.000 0.426 551 L N 0.962 121.687 121.223 -0.830 0.000 2.217 551 L HA -0.093 4.264 4.340 0.028 0.000 0.211 551 L C 2.195 178.733 176.870 -0.554 0.000 1.107 551 L CA 0.815 55.276 54.840 -0.632 0.000 0.783 551 L CB -0.213 41.627 42.059 -0.365 0.000 0.919 551 L HN 0.165 nan 8.230 nan 0.000 0.442 552 Q N -0.544 118.924 119.800 -0.553 0.000 2.167 552 Q HA -0.164 4.193 4.340 0.028 0.000 0.202 552 Q C 2.126 177.948 176.000 -0.296 0.000 0.970 552 Q CA 1.033 56.599 55.803 -0.394 0.000 0.855 552 Q CB 0.042 28.583 28.738 -0.328 0.000 0.911 552 Q HN 0.366 nan 8.270 nan 0.000 0.438 553 L N -0.924 120.071 121.223 -0.379 0.000 2.179 553 L HA -0.066 4.291 4.340 0.028 0.000 0.208 553 L C 1.529 178.371 176.870 -0.047 0.000 1.096 553 L CA 1.223 55.927 54.840 -0.227 0.000 0.779 553 L CB -0.154 41.761 42.059 -0.241 0.000 0.922 553 L HN 0.157 nan 8.230 nan 0.000 0.443 554 F N -1.597 118.290 119.950 -0.106 0.000 2.558 554 F HA 0.045 4.589 4.527 0.028 0.000 0.298 554 F C 2.053 177.772 175.800 -0.135 0.000 1.119 554 F CA 0.461 58.397 58.000 -0.106 0.000 1.451 554 F CB -0.965 37.960 39.000 -0.126 0.000 1.091 554 F HN 0.073 nan 8.300 nan 0.000 0.563 555 M N -0.638 118.951 119.600 -0.018 0.000 2.441 555 M HA 0.068 4.565 4.480 0.028 0.000 0.244 555 M C 0.426 176.687 176.300 -0.064 0.000 1.122 555 M CA 0.021 55.278 55.300 -0.073 0.000 1.041 555 M CB 0.115 32.631 32.600 -0.140 0.000 1.438 555 M HN -0.170 nan 8.290 nan 0.000 0.484 556 E N 2.766 122.936 120.200 -0.049 0.000 2.373 556 E HA -0.039 4.328 4.350 0.028 0.000 0.267 556 E C 0.259 176.845 176.600 -0.023 0.000 1.032 556 E CA 0.327 56.703 56.400 -0.041 0.000 0.889 556 E CB 0.125 29.802 29.700 -0.038 0.000 0.984 556 E HN 0.428 nan 8.360 nan 0.000 0.425 557 N N 2.082 120.767 118.700 -0.026 0.000 2.710 557 N HA -0.299 4.458 4.740 0.028 0.000 0.249 557 N C -1.061 174.436 175.510 -0.022 0.000 1.059 557 N CA 0.727 53.764 53.050 -0.020 0.000 0.720 557 N CB -1.208 37.272 38.487 -0.013 0.000 0.983 557 N HN 0.479 nan 8.380 nan 0.000 0.544 558 K N -0.181 120.201 120.400 -0.031 0.000 2.385 558 K HA 0.347 4.684 4.320 0.028 0.000 0.248 558 K C -0.244 176.330 176.600 -0.043 0.000 0.955 558 K CA -0.768 55.497 56.287 -0.036 0.000 0.816 558 K CB 1.611 34.087 32.500 -0.041 0.000 1.250 558 K HN 0.048 nan 8.250 nan 0.000 0.434 559 Q N 0.965 120.740 119.800 -0.042 0.000 2.221 559 Q HA 0.196 4.553 4.340 0.028 0.000 0.242 559 Q C -1.906 174.058 176.000 -0.060 0.000 0.940 559 Q CA -1.943 53.834 55.803 -0.044 0.000 0.896 559 Q CB 0.874 29.592 28.738 -0.034 0.000 1.226 559 Q HN 0.291 nan 8.270 nan 0.000 0.463 560 P HA -0.166 nan 4.420 nan 0.000 0.219 560 P C 0.147 177.382 177.300 -0.109 0.000 1.146 560 P CA 1.354 64.401 63.100 -0.089 0.000 0.808 560 P CB 0.420 32.077 31.700 -0.072 0.000 0.779 561 E N -1.194 118.959 120.200 -0.078 0.000 2.371 561 E HA -0.006 4.361 4.350 0.028 0.000 0.194 561 E C 0.240 176.800 176.600 -0.067 0.000 1.012 561 E CA 0.353 56.711 56.400 -0.071 0.000 0.860 561 E CB -0.533 29.143 29.700 -0.040 0.000 0.811 561 E HN 0.341 nan 8.360 nan 0.000 0.502 562 D N 1.666 122.026 120.400 -0.066 0.000 2.372 562 D HA 0.049 4.706 4.640 0.028 0.000 0.243 562 D C -0.282 175.976 176.300 -0.070 0.000 1.121 562 D CA -0.029 53.937 54.000 -0.056 0.000 0.898 562 D CB 0.511 41.282 40.800 -0.048 0.000 1.202 562 D HN -0.086 nan 8.370 nan 0.000 0.428 563 D N 1.193 121.563 120.400 -0.051 0.000 2.424 563 D HA -0.030 4.627 4.640 0.028 0.000 0.244 563 D C 1.197 177.442 176.300 -0.091 0.000 1.134 563 D CA -0.283 53.686 54.000 -0.052 0.000 0.881 563 D CB 1.409 42.201 40.800 -0.013 0.000 1.191 563 D HN 0.225 nan 8.370 nan 0.000 0.445 564 L N 3.200 124.321 121.223 -0.171 0.000 2.017 564 L HA -0.078 4.279 4.340 0.028 0.000 0.208 564 L C 0.597 177.257 176.870 -0.351 0.000 1.073 564 L CA 1.674 56.323 54.840 -0.317 0.000 0.745 564 L CB -0.140 41.585 42.059 -0.557 0.000 0.894 564 L HN 0.223 nan 8.230 nan 0.000 0.432 565 F N 1.949 121.847 119.950 -0.087 0.000 2.395 565 F HA 0.257 4.800 4.527 0.028 0.000 0.347 565 F C 0.375 176.080 175.800 -0.157 0.000 1.157 565 F CA -1.977 55.906 58.000 -0.194 0.000 1.272 565 F CB -0.900 37.997 39.000 -0.171 0.000 1.607 565 F HN 0.176 nan 8.300 nan 0.000 0.571 566 D N 0.934 121.332 120.400 -0.003 0.000 2.357 566 D HA 0.133 4.790 4.640 0.028 0.000 0.242 566 D C 0.638 176.914 176.300 -0.040 0.000 1.153 566 D CA -0.301 53.687 54.000 -0.020 0.000 0.918 566 D CB 0.705 41.487 40.800 -0.029 0.000 1.181 566 D HN 0.582 nan 8.370 nan 0.000 0.435 567 R N -2.347 118.131 120.500 -0.036 0.000 4.000 567 R HA -0.231 4.126 4.340 0.028 0.000 0.362 567 R C -0.490 175.772 176.300 -0.063 0.000 1.183 567 R CA 0.634 56.704 56.100 -0.049 0.000 1.011 567 R CB -1.945 28.318 30.300 -0.062 0.000 1.501 567 R HN 0.454 nan 8.270 nan 0.000 0.553 568 L N 1.288 122.481 121.223 -0.051 0.000 2.431 568 L HA 0.546 4.903 4.340 0.028 0.000 0.266 568 L C -0.734 176.113 176.870 -0.038 0.000 0.978 568 L CA -0.498 54.298 54.840 -0.072 0.000 0.822 568 L CB 1.720 43.695 42.059 -0.140 0.000 1.310 568 L HN 0.270 nan 8.230 nan 0.000 0.409 569 N N 0.554 119.225 118.700 -0.047 0.000 2.774 569 N HA 0.259 5.016 4.740 0.028 0.000 0.264 569 N C 0.038 175.526 175.510 -0.037 0.000 1.415 569 N CA -0.111 52.923 53.050 -0.027 0.000 0.815 569 N CB 1.362 39.840 38.487 -0.015 0.000 1.514 569 N HN 0.565 nan 8.380 nan 0.000 0.523 570 T N -3.168 111.373 114.554 -0.021 0.000 2.881 570 T HA -0.060 4.308 4.350 0.028 0.000 0.270 570 T C 1.928 176.622 174.700 -0.010 0.000 1.068 570 T CA 1.467 63.557 62.100 -0.017 0.000 1.131 570 T CB -0.952 67.914 68.868 -0.004 0.000 0.871 570 T HN 0.697 nan 8.240 nan 0.000 0.479 571 G N 1.464 110.259 108.800 -0.009 0.000 2.402 571 G HA2 -0.010 3.967 3.960 0.028 0.000 0.216 571 G HA3 -0.010 3.967 3.960 0.028 0.000 0.216 571 G C 1.528 176.426 174.900 -0.003 0.000 1.162 571 G CA 0.682 45.780 45.100 -0.004 0.000 0.777 571 G HN 0.572 nan 8.290 nan 0.000 0.539 572 I N -0.005 120.556 120.570 -0.016 0.000 2.252 572 I HA -0.081 4.106 4.170 0.028 0.000 0.245 572 I C 2.555 178.670 176.117 -0.004 0.000 1.102 572 I CA 0.508 61.796 61.300 -0.020 0.000 1.385 572 I CB -0.184 37.787 38.000 -0.048 0.000 1.064 572 I HN 0.166 nan 8.210 nan 0.000 0.414 573 L N 1.092 122.303 121.223 -0.020 0.000 2.017 573 L HA -0.178 4.179 4.340 0.028 0.000 0.208 573 L C 2.071 178.971 176.870 0.050 0.000 1.073 573 L CA 1.953 56.792 54.840 -0.002 0.000 0.745 573 L CB -0.752 41.273 42.059 -0.057 0.000 0.894 573 L HN 0.189 nan 8.230 nan 0.000 0.432 574 N N -0.342 118.377 118.700 0.031 0.000 2.396 574 N HA -0.160 4.597 4.740 0.028 0.000 0.180 574 N C 1.750 177.284 175.510 0.040 0.000 1.028 574 N CA 0.743 53.816 53.050 0.039 0.000 0.893 574 N CB -0.064 38.440 38.487 0.029 0.000 0.967 574 N HN 0.287 nan 8.380 nan 0.000 0.440 575 K N 0.203 120.631 120.400 0.045 0.000 2.155 575 K HA -0.042 4.295 4.320 0.028 0.000 0.203 575 K C 1.947 178.595 176.600 0.080 0.000 1.052 575 K CA 0.996 57.310 56.287 0.045 0.000 0.948 575 K CB -0.206 32.316 32.500 0.035 0.000 0.728 575 K HN 0.342 nan 8.250 nan 0.000 0.448 576 H N -0.343 118.723 119.070 -0.007 0.000 2.372 576 H HA 0.012 4.585 4.556 0.028 0.000 0.301 576 H C 1.728 177.067 175.328 0.019 0.000 1.065 576 H CA 1.355 57.402 56.048 -0.002 0.000 1.364 576 H CB 0.196 29.949 29.762 -0.015 0.000 1.406 576 H HN 0.113 nan 8.280 nan 0.000 0.521 577 L N 0.769 121.952 121.223 -0.066 0.000 2.191 577 L HA -0.168 4.189 4.340 0.028 0.000 0.212 577 L C 2.669 179.505 176.870 -0.057 0.000 1.103 577 L CA 1.012 55.808 54.840 -0.073 0.000 0.769 577 L CB -0.246 41.853 42.059 0.067 0.000 0.908 577 L HN 0.284 nan 8.230 nan 0.000 0.438 578 Q N 0.029 119.811 119.800 -0.031 0.000 2.230 578 Q HA -0.170 4.187 4.340 0.028 0.000 0.202 578 Q C 1.553 177.529 176.000 -0.040 0.000 0.963 578 Q CA 1.386 57.174 55.803 -0.025 0.000 0.866 578 Q CB 0.043 28.777 28.738 -0.006 0.000 0.931 578 Q HN 0.403 nan 8.270 nan 0.000 0.452 579 D N -0.805 119.562 120.400 -0.055 0.000 2.249 579 D HA -0.014 4.643 4.640 0.028 0.000 0.205 579 D C 1.550 177.803 176.300 -0.078 0.000 0.962 579 D CA 0.528 54.499 54.000 -0.049 0.000 0.860 579 D CB 0.170 40.963 40.800 -0.011 0.000 0.955 579 D HN 0.315 nan 8.370 nan 0.000 0.505 580 L N -0.789 120.353 121.223 -0.135 0.000 2.179 580 L HA 0.138 4.495 4.340 0.028 0.000 0.208 580 L C 1.129 177.948 176.870 -0.084 0.000 1.096 580 L CA 0.557 55.321 54.840 -0.126 0.000 0.779 580 L CB 0.103 42.058 42.059 -0.173 0.000 0.922 580 L HN -0.006 nan 8.230 nan 0.000 0.443 581 M N -0.433 119.122 119.600 -0.075 0.000 2.389 581 M HA 0.225 4.722 4.480 0.028 0.000 0.291 581 M C -1.548 174.718 176.300 -0.057 0.000 1.128 581 M CA -0.617 54.642 55.300 -0.069 0.000 0.942 581 M CB 2.258 34.807 32.600 -0.086 0.000 1.783 581 M HN -0.172 nan 8.290 nan 0.000 0.501 582 E N 1.795 121.963 120.200 -0.053 0.000 2.366 582 E HA 0.438 4.805 4.350 0.028 0.000 0.266 582 E C 0.982 177.555 176.600 -0.045 0.000 1.015 582 E CA 1.562 57.935 56.400 -0.045 0.000 0.906 582 E CB 0.349 30.023 29.700 -0.043 0.000 0.979 582 E HN 0.876 nan 8.360 nan 0.000 0.443 583 G N 2.395 111.174 108.800 -0.036 0.000 2.162 583 G HA2 -0.300 3.677 3.960 0.028 0.000 0.260 583 G HA3 -0.300 3.677 3.960 0.028 0.000 0.260 583 G C -0.109 174.775 174.900 -0.027 0.000 0.976 583 G CA 0.127 45.207 45.100 -0.033 0.000 0.655 583 G HN 0.430 nan 8.290 nan 0.000 0.533 584 L N 2.549 123.756 121.223 -0.026 0.000 2.319 584 L HA 0.737 5.094 4.340 0.028 0.000 0.280 584 L C 0.824 177.715 176.870 0.035 0.000 1.099 584 L CA 0.790 55.622 54.840 -0.013 0.000 0.828 584 L CB 1.037 43.078 42.059 -0.030 0.000 1.150 584 L HN 0.540 nan 8.230 nan 0.000 0.442 585 T N 1.298 115.894 114.554 0.069 0.000 2.831 585 T HA 0.699 5.066 4.350 0.028 0.000 0.287 585 T C 0.863 175.681 174.700 0.197 0.000 1.070 585 T CA -0.274 61.886 62.100 0.100 0.000 1.010 585 T CB 1.121 70.026 68.868 0.062 0.000 1.264 585 T HN 0.574 nan 8.240 nan 0.000 0.532 586 A N 0.816 123.737 122.820 0.169 0.000 1.933 586 A HA -0.032 4.305 4.320 0.028 0.000 0.218 586 A C 2.179 179.919 177.584 0.260 0.000 1.175 586 A CA 1.873 54.035 52.037 0.209 0.000 0.628 586 A CB -1.016 18.032 19.000 0.080 0.000 0.814 586 A HN 0.976 nan 8.150 nan 0.000 0.444 587 K N -0.283 120.220 120.400 0.172 0.000 2.362 587 K HA 0.017 4.354 4.320 0.028 0.000 0.200 587 K C 1.268 177.975 176.600 0.178 0.000 1.046 587 K CA 1.317 57.697 56.287 0.154 0.000 0.952 587 K CB -0.417 32.142 32.500 0.098 0.000 0.753 587 K HN 0.165 nan 8.250 nan 0.000 0.466 588 V N 0.959 120.976 119.914 0.171 0.000 2.594 588 V HA -0.177 3.960 4.120 0.028 0.000 0.253 588 V C 1.782 177.951 176.094 0.126 0.000 1.069 588 V CA 1.457 63.819 62.300 0.105 0.000 1.082 588 V CB -0.754 31.073 31.823 0.006 0.000 0.680 588 V HN 0.237 nan 8.190 nan 0.000 0.469 589 F N 0.238 120.287 119.950 0.164 0.000 2.186 589 F HA -0.057 4.487 4.527 0.027 0.000 0.299 589 F C 2.566 178.496 175.800 0.217 0.000 1.090 589 F CA 1.344 59.482 58.000 0.230 0.000 1.307 589 F CB -0.317 38.786 39.000 0.172 0.000 1.019 589 F HN -0.026 nan 8.300 nan 0.000 0.489 590 R N -0.566 120.126 120.500 0.320 0.000 2.075 590 R HA -0.099 4.258 4.340 0.028 0.000 0.232 590 R C 2.073 178.475 176.300 0.170 0.000 1.126 590 R CA 1.852 58.071 56.100 0.198 0.000 0.963 590 R CB -0.874 29.515 30.300 0.148 0.000 0.858 590 R HN 0.219 nan 8.270 nan 0.000 0.435 591 T N 0.474 115.146 114.554 0.197 0.000 2.737 591 T HA -0.185 4.182 4.350 0.028 0.000 0.265 591 T C 1.476 176.314 174.700 0.231 0.000 1.038 591 T CA 1.389 63.618 62.100 0.215 0.000 1.144 591 T CB -0.472 68.521 68.868 0.208 0.000 0.866 591 T HN 0.299 nan 8.240 nan 0.000 0.434 592 Y N 2.610 123.014 120.300 0.172 0.000 2.070 592 Y HA -0.201 4.367 4.550 0.030 0.000 0.280 592 Y C 2.006 177.974 175.900 0.114 0.000 1.148 592 Y CA 1.556 59.781 58.100 0.209 0.000 1.125 592 Y CB -0.959 37.568 38.460 0.113 0.000 0.975 592 Y HN 0.223 nan 8.280 nan 0.000 0.492 593 N N 0.104 118.689 118.700 -0.191 0.000 2.223 593 N HA -0.154 4.603 4.740 0.028 0.000 0.185 593 N C 1.930 177.311 175.510 -0.214 0.000 1.016 593 N CA 1.033 53.918 53.050 -0.275 0.000 0.863 593 N CB -0.302 38.190 38.487 0.008 0.000 0.983 593 N HN 0.526 nan 8.380 nan 0.000 0.429 594 A N 0.336 123.083 122.820 -0.121 0.000 1.840 594 A HA -0.055 4.282 4.320 0.028 0.000 0.214 594 A C 2.328 179.780 177.584 -0.220 0.000 1.198 594 A CA 1.356 53.326 52.037 -0.113 0.000 0.608 594 A CB -0.772 18.219 19.000 -0.015 0.000 0.839 594 A HN 0.168 nan 8.150 nan 0.000 0.443 595 S N -0.532 114.980 115.700 -0.313 0.000 2.370 595 S HA -0.157 4.330 4.470 0.028 0.000 0.226 595 S C 1.838 176.050 174.600 -0.647 0.000 1.033 595 S CA 1.565 59.411 58.200 -0.591 0.000 1.011 595 S CB -0.396 62.176 63.200 -1.045 0.000 0.852 595 S HN 0.476 nan 8.310 nan 0.000 0.457 596 I N 1.459 121.680 120.570 -0.581 0.000 2.439 596 I HA -0.114 4.073 4.170 0.028 0.000 0.251 596 I C 2.086 178.064 176.117 -0.232 0.000 1.139 596 I CA 1.331 62.427 61.300 -0.340 0.000 1.438 596 I CB -0.545 37.248 38.000 -0.344 0.000 1.085 596 I HN 0.186 nan 8.210 nan 0.000 0.427 597 T N 0.468 114.876 114.554 -0.243 0.000 2.857 597 T HA -0.115 4.252 4.350 0.028 0.000 0.266 597 T C 1.799 176.391 174.700 -0.180 0.000 1.048 597 T CA 1.443 63.440 62.100 -0.171 0.000 1.139 597 T CB -0.337 68.443 68.868 -0.147 0.000 0.874 597 T HN 0.281 nan 8.240 nan 0.000 0.455 598 L N 1.184 122.271 121.223 -0.226 0.000 2.017 598 L HA -0.065 4.292 4.340 0.028 0.000 0.208 598 L C 2.612 179.350 176.870 -0.220 0.000 1.073 598 L CA 1.856 56.539 54.840 -0.261 0.000 0.745 598 L CB -0.643 41.240 42.059 -0.294 0.000 0.894 598 L HN 0.215 nan 8.230 nan 0.000 0.432 599 Q N -0.821 118.876 119.800 -0.172 0.000 2.050 599 Q HA -0.288 4.069 4.340 0.028 0.000 0.202 599 Q C 2.213 178.195 176.000 -0.030 0.000 0.980 599 Q CA 2.294 58.054 55.803 -0.071 0.000 0.840 599 Q CB -0.292 28.433 28.738 -0.023 0.000 0.898 599 Q HN 0.799 nan 8.270 nan 0.000 0.424 600 Q N -0.872 118.901 119.800 -0.044 0.000 2.119 600 Q HA -0.198 4.159 4.340 0.028 0.000 0.201 600 Q C 1.889 177.875 176.000 -0.024 0.000 0.972 600 Q CA 1.091 56.885 55.803 -0.015 0.000 0.847 600 Q CB -0.159 28.570 28.738 -0.014 0.000 0.903 600 Q HN 0.386 nan 8.270 nan 0.000 0.433 601 Q N 0.561 120.318 119.800 -0.071 0.000 2.230 601 Q HA 0.061 4.418 4.340 0.028 0.000 0.202 601 Q C 2.217 178.167 176.000 -0.083 0.000 0.963 601 Q CA 0.743 56.496 55.803 -0.085 0.000 0.866 601 Q CB 0.125 28.786 28.738 -0.128 0.000 0.931 601 Q HN 0.487 nan 8.270 nan 0.000 0.452 602 L N 0.219 121.381 121.223 -0.101 0.000 2.156 602 L HA -0.109 4.248 4.340 0.028 0.000 0.208 602 L C 2.451 179.418 176.870 0.163 0.000 1.095 602 L CA 0.880 55.684 54.840 -0.060 0.000 0.770 602 L CB -0.204 41.748 42.059 -0.177 0.000 0.914 602 L HN 0.104 nan 8.230 nan 0.000 0.439 603 K N 0.242 120.723 120.400 0.135 0.000 2.228 603 K HA -0.123 4.214 4.320 0.028 0.000 0.202 603 K C 1.671 178.344 176.600 0.121 0.000 1.051 603 K CA 1.026 57.417 56.287 0.174 0.000 0.960 603 K CB 0.273 32.848 32.500 0.125 0.000 0.743 603 K HN 0.317 nan 8.250 nan 0.000 0.458 604 E N -0.327 119.912 120.200 0.065 0.000 2.364 604 E HA 0.038 4.405 4.350 0.028 0.000 0.196 604 E C 1.452 178.063 176.600 0.019 0.000 0.990 604 E CA 0.246 56.668 56.400 0.037 0.000 0.886 604 E CB 0.440 30.150 29.700 0.016 0.000 0.866 604 E HN 0.211 nan 8.360 nan 0.000 0.493 605 L N 0.437 121.667 121.223 0.012 0.000 2.556 605 L HA 0.128 4.485 4.340 0.028 0.000 0.226 605 L C 0.475 177.339 176.870 -0.009 0.000 1.089 605 L CA 0.221 55.056 54.840 -0.009 0.000 0.864 605 L CB 0.491 42.529 42.059 -0.035 0.000 1.067 605 L HN -0.079 nan 8.230 nan 0.000 0.477 606 T N 1.773 116.340 114.554 0.021 0.000 2.761 606 T HA 0.463 4.831 4.350 0.028 0.000 0.296 606 T C 0.221 174.779 174.700 -0.237 0.000 0.934 606 T CA -0.286 61.768 62.100 -0.077 0.000 1.091 606 T CB 1.325 70.196 68.868 0.005 0.000 0.896 606 T HN 0.192 nan 8.240 nan 0.000 0.515 607 A N 5.806 128.459 122.820 -0.278 0.000 2.274 607 A HA 0.596 4.933 4.320 0.028 0.000 0.309 607 A C -1.423 175.902 177.584 -0.432 0.000 1.226 607 A CA -1.782 50.100 52.037 -0.258 0.000 0.853 607 A CB 0.566 19.479 19.000 -0.145 0.000 1.146 607 A HN 0.469 nan 8.150 nan 0.000 0.518 608 P HA -0.235 nan 4.420 nan 0.000 0.216 608 P C 0.599 177.803 177.300 -0.161 0.000 1.157 608 P CA 2.084 64.991 63.100 -0.321 0.000 0.880 608 P CB 0.024 31.734 31.700 0.017 0.000 0.791 609 D N -1.776 118.563 120.400 -0.101 0.000 2.378 609 D HA -0.069 4.588 4.640 0.028 0.000 0.227 609 D C 0.426 176.682 176.300 -0.074 0.000 1.012 609 D CA 0.376 54.342 54.000 -0.058 0.000 0.905 609 D CB -0.550 40.229 40.800 -0.036 0.000 0.895 609 D HN 0.154 nan 8.370 nan 0.000 0.532 610 E N 1.095 121.222 120.200 -0.121 0.000 2.366 610 E HA 0.096 4.463 4.350 0.028 0.000 0.266 610 E C 0.203 176.752 176.600 -0.085 0.000 1.051 610 E CA -0.303 56.037 56.400 -0.101 0.000 0.884 610 E CB 0.666 30.295 29.700 -0.119 0.000 1.006 610 E HN 0.546 nan 8.360 nan 0.000 0.417 611 N N 0.613 119.281 118.700 -0.053 0.000 2.381 611 N HA 0.100 4.857 4.740 0.028 0.000 0.254 611 N C 1.140 176.630 175.510 -0.034 0.000 1.264 611 N CA -0.584 52.444 53.050 -0.037 0.000 0.942 611 N CB 0.856 39.329 38.487 -0.023 0.000 1.190 611 N HN 0.360 nan 8.380 nan 0.000 0.495 612 I N -0.311 120.246 120.570 -0.023 0.000 2.151 612 I HA -0.190 3.997 4.170 0.028 0.000 0.243 612 I C -0.799 175.328 176.117 0.017 0.000 1.080 612 I CA 1.303 62.597 61.300 -0.009 0.000 1.339 612 I CB -1.153 36.840 38.000 -0.010 0.000 1.039 612 I HN 0.576 nan 8.210 nan 0.000 0.409 613 P HA -0.152 nan 4.420 nan 0.000 0.217 613 P C 1.411 178.727 177.300 0.027 0.000 1.150 613 P CA 1.685 64.796 63.100 0.019 0.000 0.832 613 P CB 0.008 31.712 31.700 0.008 0.000 0.787 614 A N -0.249 122.579 122.820 0.013 0.000 1.968 614 A HA -0.151 4.186 4.320 0.028 0.000 0.217 614 A C 2.058 179.663 177.584 0.036 0.000 1.169 614 A CA 1.322 53.364 52.037 0.009 0.000 0.638 614 A CB -0.788 18.202 19.000 -0.017 0.000 0.812 614 A HN 0.112 nan 8.150 nan 0.000 0.446 615 K N -0.463 119.971 120.400 0.057 0.000 2.155 615 K HA 0.058 4.395 4.320 0.028 0.000 0.203 615 K C 1.661 178.472 176.600 0.351 0.000 1.052 615 K CA 1.101 57.492 56.287 0.172 0.000 0.948 615 K CB -0.250 32.288 32.500 0.063 0.000 0.728 615 K HN 0.527 nan 8.250 nan 0.000 0.448 616 I N 1.368 122.076 120.570 0.231 0.000 2.394 616 I HA -0.232 3.955 4.170 0.028 0.000 0.251 616 I C 2.322 178.514 176.117 0.126 0.000 1.136 616 I CA 0.682 62.095 61.300 0.189 0.000 1.425 616 I CB -0.104 37.955 38.000 0.099 0.000 1.079 616 I HN 0.162 nan 8.210 nan 0.000 0.425 617 L N 0.048 121.321 121.223 0.083 0.000 2.093 617 L HA -0.175 4.182 4.340 0.028 0.000 0.208 617 L C 2.514 179.396 176.870 0.019 0.000 1.085 617 L CA 1.604 56.468 54.840 0.039 0.000 0.755 617 L CB -0.162 41.909 42.059 0.020 0.000 0.904 617 L HN 0.221 nan 8.230 nan 0.000 0.435 618 S N -1.023 114.701 115.700 0.041 0.000 2.383 618 S HA -0.214 4.273 4.470 0.028 0.000 0.227 618 S C 1.668 176.207 174.600 -0.102 0.000 1.026 618 S CA 1.081 59.281 58.200 -0.001 0.000 0.981 618 S CB -0.390 62.846 63.200 0.061 0.000 0.818 618 S HN 0.539 nan 8.310 nan 0.000 0.472 619 Y N 2.681 122.834 120.300 -0.245 0.000 2.163 619 Y HA -0.119 4.440 4.550 0.015 0.000 0.288 619 Y C 1.865 177.586 175.900 -0.299 0.000 1.136 619 Y CA 1.659 59.456 58.100 -0.505 0.000 1.147 619 Y CB -0.601 37.441 38.460 -0.697 0.000 0.987 619 Y HN 0.268 nan 8.280 nan 0.000 0.509 620 N N -0.511 118.163 118.700 -0.044 0.000 2.223 620 N HA -0.134 4.623 4.740 0.028 0.000 0.185 620 N C 1.761 177.198 175.510 -0.122 0.000 1.016 620 N CA 0.830 53.850 53.050 -0.050 0.000 0.863 620 N CB -0.099 38.405 38.487 0.029 0.000 0.983 620 N HN 0.296 nan 8.380 nan 0.000 0.429 621 R N 0.421 120.846 120.500 -0.125 0.000 2.115 621 R HA 0.059 4.416 4.340 0.028 0.000 0.226 621 R C 2.115 178.317 176.300 -0.164 0.000 1.100 621 R CA 0.952 56.983 56.100 -0.114 0.000 0.980 621 R CB -0.127 30.123 30.300 -0.084 0.000 0.875 621 R HN 0.219 nan 8.270 nan 0.000 0.445 622 A N 1.035 123.699 122.820 -0.261 0.000 1.929 622 A HA -0.166 4.171 4.320 0.028 0.000 0.216 622 A C 1.822 179.210 177.584 -0.326 0.000 1.176 622 A CA 1.389 53.237 52.037 -0.315 0.000 0.628 622 A CB -0.602 18.126 19.000 -0.454 0.000 0.816 622 A HN 0.390 nan 8.150 nan 0.000 0.444 623 N N -1.212 117.254 118.700 -0.389 0.000 2.244 623 N HA -0.129 4.628 4.740 0.028 0.000 0.183 623 N C 2.017 177.445 175.510 -0.137 0.000 1.016 623 N CA 0.735 53.615 53.050 -0.283 0.000 0.866 623 N CB -0.083 38.245 38.487 -0.264 0.000 0.980 623 N HN 0.461 nan 8.380 nan 0.000 0.430 624 R N 0.192 120.620 120.500 -0.120 0.000 2.075 624 R HA -0.018 4.339 4.340 0.028 0.000 0.232 624 R C 2.077 178.336 176.300 -0.068 0.000 1.126 624 R CA 1.300 57.360 56.100 -0.068 0.000 0.963 624 R CB -0.145 30.117 30.300 -0.063 0.000 0.858 624 R HN 0.207 nan 8.270 nan 0.000 0.435 625 A N -0.131 122.633 122.820 -0.094 0.000 1.969 625 A HA -0.082 4.256 4.320 0.028 0.000 0.218 625 A C 2.138 179.673 177.584 -0.082 0.000 1.169 625 A CA 1.245 53.232 52.037 -0.084 0.000 0.635 625 A CB -0.228 18.714 19.000 -0.096 0.000 0.810 625 A HN 0.199 nan 8.150 nan 0.000 0.445 626 V N -0.453 119.405 119.914 -0.093 0.000 2.379 626 V HA -0.153 3.984 4.120 0.028 0.000 0.245 626 V C 2.992 179.058 176.094 -0.047 0.000 1.044 626 V CA 1.704 63.958 62.300 -0.078 0.000 1.036 626 V CB -1.018 30.753 31.823 -0.088 0.000 0.664 626 V HN 0.576 nan 8.190 nan 0.000 0.453 627 A N -0.301 122.511 122.820 -0.014 0.000 2.015 627 A HA -0.102 4.235 4.320 0.028 0.000 0.219 627 A C 2.154 179.713 177.584 -0.041 0.000 1.163 627 A CA 1.497 53.551 52.037 0.028 0.000 0.646 627 A CB -0.474 18.578 19.000 0.087 0.000 0.806 627 A HN 0.514 nan 8.150 nan 0.000 0.448 628 I N -0.891 119.651 120.570 -0.046 0.000 2.353 628 I HA -0.174 4.013 4.170 0.028 0.000 0.248 628 I C 2.415 178.493 176.117 -0.065 0.000 1.119 628 I CA 0.813 62.080 61.300 -0.055 0.000 1.417 628 I CB -0.150 37.820 38.000 -0.050 0.000 1.078 628 I HN 0.334 nan 8.210 nan 0.000 0.421 629 L N -0.086 121.098 121.223 -0.065 0.000 2.046 629 L HA -0.247 4.111 4.340 0.028 0.000 0.208 629 L C 2.212 179.041 176.870 -0.069 0.000 1.077 629 L CA 1.390 56.200 54.840 -0.051 0.000 0.747 629 L CB -0.090 41.938 42.059 -0.051 0.000 0.896 629 L HN 0.383 nan 8.230 nan 0.000 0.432 630 C N -0.360 118.842 119.300 -0.163 0.000 2.618 630 C HA 0.071 4.548 4.460 0.028 0.000 0.264 630 C C 1.339 176.099 174.990 -0.383 0.000 1.334 630 C CA -0.083 58.742 59.018 -0.322 0.000 1.731 630 C CB -1.765 25.629 27.740 -0.577 0.000 1.852 630 C HN 0.705 nan 8.230 nan 0.000 0.566 631 N N 0.660 119.243 118.700 -0.196 0.000 2.740 631 N HA -0.200 4.557 4.740 0.028 0.000 0.248 631 N C -0.605 174.880 175.510 -0.043 0.000 1.062 631 N CA 0.137 53.144 53.050 -0.073 0.000 0.704 631 N CB -1.287 37.253 38.487 0.088 0.000 0.968 631 N HN 0.746 nan 8.380 nan 0.000 0.547 632 H N 0.914 119.999 119.070 0.026 0.000 2.799 632 H HA 0.149 4.733 4.556 0.047 0.000 0.225 632 H C 0.326 175.660 175.328 0.010 0.000 1.904 632 H CA -0.253 55.809 56.048 0.022 0.000 1.344 632 H CB 0.354 30.131 29.762 0.025 0.000 1.744 632 H HN 0.284 nan 8.280 nan 0.000 0.542 633 Q N 1.581 121.444 119.800 0.105 0.000 2.382 633 Q HA 0.349 4.706 4.340 0.028 0.000 0.229 633 Q C 0.086 176.116 176.000 0.049 0.000 1.006 633 Q CA -0.146 55.687 55.803 0.051 0.000 0.916 633 Q CB 1.412 30.159 28.738 0.015 0.000 1.235 633 Q HN 0.512 nan 8.270 nan 0.000 0.512 634 R N -0.520 119.997 120.500 0.029 0.000 2.668 634 R HA 0.582 4.940 4.340 0.028 0.000 0.272 634 R C -1.870 174.439 176.300 0.015 0.000 1.019 634 R CA -0.446 55.669 56.100 0.025 0.000 0.894 634 R CB 1.618 31.935 30.300 0.029 0.000 1.228 634 R HN 0.677 nan 8.270 nan 0.000 0.460 635 A N 4.209 127.039 122.820 0.015 0.000 2.328 635 A HA 0.478 4.815 4.320 0.028 0.000 0.284 635 A C -2.252 175.343 177.584 0.018 0.000 1.160 635 A CA -1.596 50.448 52.037 0.011 0.000 0.818 635 A CB 0.324 19.331 19.000 0.011 0.000 1.087 635 A HN 0.499 nan 8.150 nan 0.000 0.504 636 P HA 0.095 nan 4.420 nan 0.000 0.257 636 P C -2.319 175.007 177.300 0.043 0.000 1.162 636 P CA -0.070 63.044 63.100 0.023 0.000 0.762 636 P CB -0.365 31.341 31.700 0.011 0.000 0.753 637 P HA -0.132 nan 4.420 nan 0.000 0.252 637 P C -0.057 177.319 177.300 0.126 0.000 1.147 637 P CA 0.417 63.585 63.100 0.114 0.000 0.779 637 P CB 0.074 31.891 31.700 0.194 0.000 0.733 638 K N 4.542 124.994 120.400 0.086 0.000 2.255 638 K HA -0.185 4.152 4.320 0.028 0.000 0.245 638 K C 0.901 177.562 176.600 0.103 0.000 1.352 638 K CA 1.607 57.934 56.287 0.067 0.000 1.315 638 K CB -1.456 31.062 32.500 0.030 0.000 0.732 638 K HN 0.769 nan 8.250 nan 0.000 0.526 639 T N -0.345 114.256 114.554 0.078 0.000 8.413 639 T HA -0.354 4.013 4.350 0.028 0.000 0.334 639 T C 0.641 175.391 174.700 0.083 0.000 1.928 639 T CA 1.766 63.910 62.100 0.074 0.000 2.815 639 T CB -2.507 66.406 68.868 0.076 0.000 2.611 639 T HN 0.646 nan 8.240 nan 0.000 1.239 640 F N 0.561 120.505 119.950 -0.011 0.000 2.678 640 F HA 0.501 5.043 4.527 0.024 0.000 0.305 640 F C 1.599 177.394 175.800 -0.008 0.000 1.090 640 F CA -0.534 57.460 58.000 -0.009 0.000 1.272 640 F CB 0.399 39.394 39.000 -0.008 0.000 1.060 640 F HN 0.043 nan 8.300 nan 0.000 0.576 641 E N 1.354 121.528 120.200 -0.044 0.000 2.515 641 E HA -0.102 4.265 4.350 0.028 0.000 0.201 641 E C 1.057 177.564 176.600 -0.154 0.000 1.071 641 E CA 0.542 56.877 56.400 -0.109 0.000 0.880 641 E CB -0.051 29.629 29.700 -0.033 0.000 0.828 641 E HN 0.537 nan 8.360 nan 0.000 0.540 642 K N 0.165 120.467 120.400 -0.163 0.000 2.476 642 K HA 0.036 4.373 4.320 0.028 0.000 0.196 642 K C 1.413 177.890 176.600 -0.205 0.000 1.025 642 K CA 0.221 56.425 56.287 -0.138 0.000 1.138 642 K CB 0.259 32.712 32.500 -0.078 0.000 0.860 642 K HN -0.013 nan 8.250 nan 0.000 0.515 643 S N -0.391 115.093 115.700 -0.360 0.000 2.603 643 S HA -0.009 4.478 4.470 0.028 0.000 0.220 643 S C 1.577 176.034 174.600 -0.239 0.000 0.967 643 S CA 0.153 58.108 58.200 -0.409 0.000 0.920 643 S CB 0.062 62.771 63.200 -0.818 0.000 0.773 643 S HN 0.127 nan 8.310 nan 0.000 0.529 644 M N 1.067 120.559 119.600 -0.180 0.000 2.514 644 M HA 0.433 4.931 4.480 0.028 0.000 0.258 644 M C 1.739 177.987 176.300 -0.086 0.000 1.119 644 M CA 1.028 56.259 55.300 -0.114 0.000 1.111 644 M CB -0.644 31.899 32.600 -0.094 0.000 1.390 644 M HN 0.328 nan 8.290 nan 0.000 0.475 645 M N -0.910 118.636 119.600 -0.089 0.000 2.193 645 M HA -0.107 4.390 4.480 0.028 0.000 0.265 645 M C 1.505 177.770 176.300 -0.058 0.000 1.071 645 M CA 1.015 56.276 55.300 -0.064 0.000 1.140 645 M CB -0.490 32.075 32.600 -0.059 0.000 1.369 645 M HN 0.155 nan 8.290 nan 0.000 0.423 646 N N 0.877 119.533 118.700 -0.073 0.000 2.166 646 N HA -0.067 4.690 4.740 0.028 0.000 0.186 646 N C 1.718 177.199 175.510 -0.048 0.000 1.019 646 N CA 1.222 54.238 53.050 -0.058 0.000 0.856 646 N CB -0.393 38.053 38.487 -0.069 0.000 0.993 646 N HN 0.347 nan 8.380 nan 0.000 0.426 647 L N 0.584 121.773 121.223 -0.058 0.000 2.109 647 L HA -0.057 4.301 4.340 0.028 0.000 0.207 647 L C 2.198 179.047 176.870 -0.034 0.000 1.086 647 L CA 0.823 55.637 54.840 -0.044 0.000 0.760 647 L CB -0.283 41.747 42.059 -0.049 0.000 0.910 647 L HN 0.106 nan 8.230 nan 0.000 0.437 648 Q N -0.267 119.510 119.800 -0.038 0.000 2.224 648 Q HA -0.140 4.217 4.340 0.028 0.000 0.203 648 Q C 2.303 178.288 176.000 -0.025 0.000 0.970 648 Q CA 1.989 57.773 55.803 -0.030 0.000 0.865 648 Q CB -0.302 28.417 28.738 -0.032 0.000 0.922 648 Q HN 0.638 nan 8.270 nan 0.000 0.445 649 T N -2.327 112.212 114.554 -0.025 0.000 2.942 649 T HA 0.012 4.379 4.350 0.028 0.000 0.265 649 T C 1.733 176.423 174.700 -0.016 0.000 1.062 649 T CA 0.642 62.730 62.100 -0.020 0.000 1.139 649 T CB 0.055 68.911 68.868 -0.020 0.000 0.883 649 T HN 0.122 nan 8.240 nan 0.000 0.468 650 K N 0.548 120.938 120.400 -0.017 0.000 2.155 650 K HA 0.209 4.546 4.320 0.028 0.000 0.203 650 K C 2.157 178.749 176.600 -0.012 0.000 1.052 650 K CA 0.903 57.182 56.287 -0.013 0.000 0.948 650 K CB -0.242 32.251 32.500 -0.013 0.000 0.728 650 K HN 0.393 nan 8.250 nan 0.000 0.448 651 I N 1.168 121.729 120.570 -0.015 0.000 2.286 651 I HA -0.240 3.947 4.170 0.028 0.000 0.245 651 I C 1.574 177.684 176.117 -0.012 0.000 1.104 651 I CA 1.111 62.403 61.300 -0.013 0.000 1.397 651 I CB -0.107 37.884 38.000 -0.016 0.000 1.072 651 I HN 0.090 nan 8.210 nan 0.000 0.417 652 D N 0.906 121.298 120.400 -0.013 0.000 2.219 652 D HA -0.087 4.570 4.640 0.028 0.000 0.205 652 D C 2.153 178.447 176.300 -0.010 0.000 0.970 652 D CA 1.242 55.235 54.000 -0.012 0.000 0.851 652 D CB 0.056 40.848 40.800 -0.013 0.000 0.943 652 D HN 0.327 nan 8.370 nan 0.000 0.488 653 A N 0.355 123.169 122.820 -0.009 0.000 1.970 653 A HA -0.097 4.240 4.320 0.028 0.000 0.216 653 A C 2.080 179.660 177.584 -0.007 0.000 1.170 653 A CA 1.169 53.201 52.037 -0.008 0.000 0.645 653 A CB -0.112 18.884 19.000 -0.007 0.000 0.816 653 A HN 0.010 nan 8.150 nan 0.000 0.447 654 K N 0.467 120.863 120.400 -0.007 0.000 2.167 654 K HA 0.041 4.378 4.320 0.028 0.000 0.203 654 K C 1.711 178.307 176.600 -0.007 0.000 1.052 654 K CA 1.359 57.642 56.287 -0.006 0.000 0.956 654 K CB -0.187 32.309 32.500 -0.007 0.000 0.735 654 K HN 0.408 nan 8.250 nan 0.000 0.451 655 K N 0.278 120.673 120.400 -0.008 0.000 2.283 655 K HA -0.070 4.267 4.320 0.028 0.000 0.202 655 K C 1.558 178.154 176.600 -0.007 0.000 1.048 655 K CA 0.889 57.172 56.287 -0.008 0.000 0.948 655 K CB 0.147 32.642 32.500 -0.009 0.000 0.742 655 K HN 0.156 nan 8.250 nan 0.000 0.458 656 E N 0.908 121.105 120.200 -0.006 0.000 2.076 656 E HA -0.140 4.227 4.350 0.028 0.000 0.190 656 E C 1.995 178.592 176.600 -0.005 0.000 0.979 656 E CA 1.057 57.453 56.400 -0.006 0.000 0.807 656 E CB 0.045 29.742 29.700 -0.006 0.000 0.761 656 E HN 0.377 nan 8.360 nan 0.000 0.454 657 Q N 0.379 120.176 119.800 -0.005 0.000 2.084 657 Q HA -0.137 4.220 4.340 0.028 0.000 0.202 657 Q C 2.276 178.274 176.000 -0.004 0.000 0.978 657 Q CA 0.901 56.702 55.803 -0.004 0.000 0.844 657 Q CB -0.136 28.600 28.738 -0.004 0.000 0.898 657 Q HN 0.097 nan 8.270 nan 0.000 0.426 658 L N 0.528 121.748 121.223 -0.005 0.000 2.056 658 L HA -0.055 4.302 4.340 0.028 0.000 0.207 658 L C 2.115 178.982 176.870 -0.005 0.000 1.078 658 L CA 1.953 56.790 54.840 -0.005 0.000 0.749 658 L CB -0.687 41.369 42.059 -0.006 0.000 0.901 658 L HN 0.105 nan 8.230 nan 0.000 0.433 659 A N -1.231 121.586 122.820 -0.005 0.000 2.015 659 A HA -0.167 4.170 4.320 0.028 0.000 0.219 659 A C 1.977 179.559 177.584 -0.004 0.000 1.163 659 A CA 1.653 53.687 52.037 -0.005 0.000 0.646 659 A CB -0.618 18.379 19.000 -0.005 0.000 0.806 659 A HN 0.510 nan 8.150 nan 0.000 0.448 660 D N -0.150 120.247 120.400 -0.004 0.000 2.162 660 D HA 0.051 4.708 4.640 0.028 0.000 0.203 660 D C 2.221 178.519 176.300 -0.003 0.000 0.967 660 D CA 1.270 55.268 54.000 -0.003 0.000 0.840 660 D CB -0.191 40.607 40.800 -0.003 0.000 0.972 660 D HN 0.391 nan 8.370 nan 0.000 0.482 661 A N 0.857 123.675 122.820 -0.003 0.000 1.969 661 A HA -0.116 4.221 4.320 0.028 0.000 0.218 661 A C 2.126 179.708 177.584 -0.003 0.000 1.169 661 A CA 0.830 52.865 52.037 -0.003 0.000 0.635 661 A CB -0.270 18.728 19.000 -0.003 0.000 0.810 661 A HN 0.083 nan 8.150 nan 0.000 0.445 662 R N -0.733 119.765 120.500 -0.004 0.000 2.148 662 R HA -0.009 4.348 4.340 0.028 0.000 0.223 662 R C 2.208 178.506 176.300 -0.003 0.000 1.088 662 R CA 1.076 57.174 56.100 -0.004 0.000 0.985 662 R CB -0.177 30.121 30.300 -0.004 0.000 0.880 662 R HN 0.487 nan 8.270 nan 0.000 0.451 663 R N 0.157 120.655 120.500 -0.003 0.000 2.119 663 R HA -0.035 4.322 4.340 0.028 0.000 0.222 663 R C 1.512 177.810 176.300 -0.003 0.000 1.088 663 R CA 0.876 56.974 56.100 -0.003 0.000 0.984 663 R CB 0.030 30.328 30.300 -0.003 0.000 0.884 663 R HN 0.185 nan 8.270 nan 0.000 0.447 664 D N 0.744 121.142 120.400 -0.003 0.000 2.144 664 D HA -0.130 4.527 4.640 0.028 0.000 0.200 664 D C 1.805 178.104 176.300 -0.002 0.000 0.978 664 D CA 0.909 54.908 54.000 -0.002 0.000 0.833 664 D CB 0.104 40.902 40.800 -0.002 0.000 0.961 664 D HN 0.062 nan 8.370 nan 0.000 0.470 665 L N 1.240 122.461 121.223 -0.002 0.000 2.156 665 L HA -0.102 4.255 4.340 0.028 0.000 0.208 665 L C 2.102 178.971 176.870 -0.002 0.000 1.095 665 L CA 1.573 56.411 54.840 -0.002 0.000 0.770 665 L CB -0.328 41.729 42.059 -0.003 0.000 0.914 665 L HN -0.208 nan 8.230 nan 0.000 0.439 666 K N -0.232 120.166 120.400 -0.003 0.000 2.026 666 K HA -0.150 4.187 4.320 0.028 0.000 0.208 666 K C 2.181 178.780 176.600 -0.002 0.000 1.048 666 K CA 1.949 58.235 56.287 -0.002 0.000 0.929 666 K CB -0.550 31.948 32.500 -0.003 0.000 0.713 666 K HN 0.501 nan 8.250 nan 0.000 0.439 667 S N -0.599 115.099 115.700 -0.002 0.000 2.461 667 S HA 0.078 4.565 4.470 0.028 0.000 0.228 667 S C 2.086 176.685 174.600 -0.002 0.000 1.005 667 S CA 0.526 58.725 58.200 -0.002 0.000 0.942 667 S CB -0.150 63.049 63.200 -0.002 0.000 0.776 667 S HN 0.373 nan 8.310 nan 0.000 0.514 668 A N 1.877 124.696 122.820 -0.002 0.000 1.970 668 A HA 0.161 4.498 4.320 0.028 0.000 0.216 668 A C 2.229 179.812 177.584 -0.002 0.000 1.170 668 A CA 0.963 52.999 52.037 -0.002 0.000 0.645 668 A CB -0.368 18.631 19.000 -0.002 0.000 0.816 668 A HN 0.530 nan 8.150 nan 0.000 0.447 669 K N -0.413 119.986 120.400 -0.002 0.000 2.228 669 K HA 0.099 4.436 4.320 0.028 0.000 0.202 669 K C 2.097 178.696 176.600 -0.002 0.000 1.051 669 K CA 0.822 57.108 56.287 -0.002 0.000 0.960 669 K CB -0.129 32.370 32.500 -0.002 0.000 0.743 669 K HN 0.419 nan 8.250 nan 0.000 0.458 670 A N 1.080 123.899 122.820 -0.002 0.000 2.016 670 A HA -0.133 4.204 4.320 0.028 0.000 0.217 670 A C 1.616 179.199 177.584 -0.001 0.000 1.162 670 A CA 1.468 53.504 52.037 -0.002 0.000 0.662 670 A CB -0.133 18.866 19.000 -0.002 0.000 0.812 670 A HN 0.177 nan 8.150 nan 0.000 0.450 671 D N -0.607 119.792 120.400 -0.001 0.000 2.323 671 D HA 0.193 4.850 4.640 0.028 0.000 0.209 671 D C 1.718 178.017 176.300 -0.001 0.000 0.973 671 D CA 0.946 54.945 54.000 -0.001 0.000 0.874 671 D CB 0.009 40.809 40.800 -0.001 0.000 0.930 671 D HN 0.305 nan 8.370 nan 0.000 0.521 672 A N -0.119 122.700 122.820 -0.001 0.000 2.132 672 A HA 0.017 4.354 4.320 0.028 0.000 0.213 672 A C 1.985 179.569 177.584 -0.001 0.000 1.154 672 A CA 0.473 52.510 52.037 -0.001 0.000 0.753 672 A CB -0.047 18.953 19.000 -0.001 0.000 0.826 672 A HN -0.034 nan 8.150 nan 0.000 0.469 673 K N 0.201 120.600 120.400 -0.001 0.000 2.044 673 K HA 0.036 4.373 4.320 0.028 0.000 0.204 673 K C 0.884 177.483 176.600 -0.001 0.000 1.045 673 K CA 1.194 57.480 56.287 -0.001 0.000 0.951 673 K CB -1.036 31.463 32.500 -0.001 0.000 0.738 673 K HN 0.418 nan 8.250 nan 0.000 0.443 674 V N 0.645 120.558 119.914 -0.001 0.000 2.427 674 V HA 0.269 4.406 4.120 0.028 0.000 0.268 674 V C 0.489 176.583 176.094 -0.001 0.000 1.046 674 V CA -0.437 61.862 62.300 -0.001 0.000 0.970 674 V CB 0.095 31.918 31.823 -0.001 0.000 1.001 674 V HN 0.478 nan 8.190 nan 0.000 0.476 675 M N 2.315 121.914 119.600 -0.001 0.000 3.409 675 M HA -0.118 4.379 4.480 0.028 0.000 0.169 675 M C 0.031 176.331 176.300 -0.001 0.000 1.372 675 M CA 0.371 55.671 55.300 -0.001 0.000 0.890 675 M CB -0.376 32.224 32.600 -0.001 0.000 1.283 675 M HN 1.025 nan 8.290 nan 0.000 0.603 676 K N 3.499 123.899 120.400 -0.001 0.000 2.336 676 K HA 0.355 4.693 4.320 0.028 0.000 0.290 676 K C -0.664 175.936 176.600 -0.001 0.000 1.067 676 K CA 0.563 56.850 56.287 -0.001 0.000 0.962 676 K CB 0.323 32.822 32.500 -0.001 0.000 1.008 676 K HN 0.556 nan 8.250 nan 0.000 0.467 677 D N 1.906 122.306 120.400 -0.001 0.000 2.570 677 D HA 0.376 5.033 4.640 0.028 0.000 0.244 677 D C -0.172 176.128 176.300 -0.001 0.000 1.178 677 D CA -0.937 53.062 54.000 -0.001 0.000 0.881 677 D CB 1.113 41.913 40.800 -0.001 0.000 1.453 677 D HN 0.178 nan 8.370 nan 0.000 0.447 678 A N -0.140 122.680 122.820 -0.001 0.000 2.239 678 A HA -0.054 4.283 4.320 0.028 0.000 0.209 678 A C 1.634 179.217 177.584 -0.001 0.000 1.171 678 A CA 0.620 52.657 52.037 -0.001 0.000 0.768 678 A CB -0.476 18.524 19.000 -0.001 0.000 0.790 678 A HN 0.382 nan 8.150 nan 0.000 0.478 679 K N -0.994 119.405 120.400 -0.001 0.000 2.313 679 K HA 0.031 4.368 4.320 0.028 0.000 0.197 679 K C 1.344 177.943 176.600 -0.001 0.000 1.061 679 K CA 1.423 57.709 56.287 -0.001 0.000 0.980 679 K CB 0.081 32.581 32.500 -0.001 0.000 0.888 679 K HN 0.438 nan 8.250 nan 0.000 0.502 680 T N 0.640 115.193 114.554 -0.001 0.000 3.054 680 T HA 0.033 4.400 4.350 0.028 0.000 0.259 680 T C 1.712 176.412 174.700 -0.001 0.000 1.092 680 T CA 0.624 62.723 62.100 -0.001 0.000 1.121 680 T CB 0.317 69.184 68.868 -0.001 0.000 0.912 680 T HN 0.170 nan 8.240 nan 0.000 0.489 681 K N 1.055 121.455 120.400 -0.001 0.000 2.228 681 K HA 0.027 4.364 4.320 0.028 0.000 0.202 681 K C 1.935 178.535 176.600 -0.001 0.000 1.051 681 K CA 0.682 56.968 56.287 -0.001 0.000 0.960 681 K CB 0.165 32.665 32.500 -0.001 0.000 0.743 681 K HN -0.054 nan 8.250 nan 0.000 0.458 682 K N 0.478 120.877 120.400 -0.001 0.000 2.365 682 K HA 0.012 4.349 4.320 0.028 0.000 0.197 682 K C 1.752 178.352 176.600 -0.001 0.000 1.042 682 K CA 0.432 56.719 56.287 -0.001 0.000 0.987 682 K CB 0.344 32.844 32.500 -0.001 0.000 0.779 682 K HN 0.027 nan 8.250 nan 0.000 0.484 683 V N 0.541 120.454 119.914 -0.001 0.000 2.535 683 V HA -0.125 4.012 4.120 0.028 0.000 0.246 683 V C 2.268 178.361 176.094 -0.001 0.000 1.045 683 V CA 0.902 63.201 62.300 -0.001 0.000 1.058 683 V CB -0.105 31.717 31.823 -0.001 0.000 0.689 683 V HN -0.083 nan 8.190 nan 0.000 0.461 684 V N 0.158 120.072 119.914 -0.001 0.000 2.427 684 V HA -0.207 3.930 4.120 0.028 0.000 0.248 684 V C 2.566 178.659 176.094 -0.002 0.000 1.051 684 V CA 2.027 64.326 62.300 -0.002 0.000 1.048 684 V CB -0.520 31.302 31.823 -0.002 0.000 0.666 684 V HN 0.611 nan 8.190 nan 0.000 0.456 685 E N 1.256 121.455 120.200 -0.002 0.000 2.047 685 E HA -0.206 4.161 4.350 0.028 0.000 0.191 685 E C 2.405 179.004 176.600 -0.002 0.000 0.987 685 E CA 1.883 58.282 56.400 -0.002 0.000 0.799 685 E CB -0.111 29.588 29.700 -0.001 0.000 0.752 685 E HN 0.718 nan 8.360 nan 0.000 0.449 686 S N 0.161 115.860 115.700 -0.002 0.000 2.428 686 S HA -0.020 4.467 4.470 0.028 0.000 0.230 686 S C 1.770 176.368 174.600 -0.002 0.000 1.014 686 S CA 0.503 58.702 58.200 -0.002 0.000 0.957 686 S CB -0.011 63.188 63.200 -0.001 0.000 0.784 686 S HN 0.067 nan 8.310 nan 0.000 0.499 687 K N 1.546 121.944 120.400 -0.002 0.000 2.243 687 K HA 0.177 4.514 4.320 0.028 0.000 0.201 687 K C 2.025 178.624 176.600 -0.002 0.000 1.051 687 K CA 0.707 56.993 56.287 -0.002 0.000 0.970 687 K CB -0.284 32.215 32.500 -0.002 0.000 0.755 687 K HN 0.482 nan 8.250 nan 0.000 0.465 688 K N 1.291 121.689 120.400 -0.002 0.000 2.103 688 K HA -0.046 4.291 4.320 0.028 0.000 0.204 688 K C 1.873 178.471 176.600 -0.003 0.000 1.052 688 K CA 0.960 57.246 56.287 -0.003 0.000 0.945 688 K CB 0.227 32.725 32.500 -0.003 0.000 0.722 688 K HN -0.113 nan 8.250 nan 0.000 0.443 689 K N -0.034 120.364 120.400 -0.003 0.000 2.217 689 K HA -0.029 4.308 4.320 0.028 0.000 0.202 689 K C 1.861 178.460 176.600 -0.003 0.000 1.051 689 K CA 0.871 57.156 56.287 -0.003 0.000 0.952 689 K CB 0.157 32.656 32.500 -0.002 0.000 0.736 689 K HN 0.165 nan 8.250 nan 0.000 0.453 690 A N 0.666 123.484 122.820 -0.003 0.000 1.970 690 A HA -0.054 4.283 4.320 0.028 0.000 0.216 690 A C 2.232 179.814 177.584 -0.003 0.000 1.170 690 A CA 0.858 52.894 52.037 -0.002 0.000 0.645 690 A CB -0.195 18.804 19.000 -0.002 0.000 0.816 690 A HN 0.044 nan 8.150 nan 0.000 0.447 691 V N -0.213 119.699 119.914 -0.003 0.000 2.488 691 V HA -0.237 3.901 4.120 0.028 0.000 0.246 691 V C 2.547 178.638 176.094 -0.004 0.000 1.046 691 V CA 1.917 64.215 62.300 -0.004 0.000 1.053 691 V CB -0.761 31.060 31.823 -0.004 0.000 0.679 691 V HN 0.596 nan 8.190 nan 0.000 0.458 692 Q N -0.274 119.524 119.800 -0.004 0.000 2.084 692 Q HA -0.171 4.186 4.340 0.028 0.000 0.202 692 Q C 2.524 178.521 176.000 -0.005 0.000 0.978 692 Q CA 1.467 57.267 55.803 -0.005 0.000 0.844 692 Q CB -0.147 28.588 28.738 -0.004 0.000 0.898 692 Q HN 0.555 nan 8.270 nan 0.000 0.426 693 R N 0.080 120.578 120.500 -0.004 0.000 2.115 693 R HA -0.064 4.293 4.340 0.028 0.000 0.230 693 R C 2.182 178.479 176.300 -0.004 0.000 1.111 693 R CA 0.824 56.922 56.100 -0.004 0.000 0.976 693 R CB -0.099 30.199 30.300 -0.003 0.000 0.870 693 R HN 0.241 nan 8.270 nan 0.000 0.445 694 L N 0.099 121.320 121.223 -0.004 0.000 2.240 694 L HA -0.073 4.284 4.340 0.028 0.000 0.211 694 L C 2.054 178.920 176.870 -0.005 0.000 1.106 694 L CA 1.025 55.862 54.840 -0.004 0.000 0.793 694 L CB -0.131 41.925 42.059 -0.004 0.000 0.927 694 L HN 0.171 nan 8.230 nan 0.000 0.446 695 E N -0.050 120.147 120.200 -0.006 0.000 2.107 695 E HA -0.203 4.164 4.350 0.028 0.000 0.191 695 E C 1.999 178.595 176.600 -0.007 0.000 0.982 695 E CA 0.863 57.259 56.400 -0.007 0.000 0.809 695 E CB 0.146 29.842 29.700 -0.007 0.000 0.756 695 E HN 0.450 nan 8.360 nan 0.000 0.459 696 E N 0.432 120.628 120.200 -0.006 0.000 2.107 696 E HA -0.181 4.186 4.350 0.028 0.000 0.191 696 E C 2.117 178.714 176.600 -0.006 0.000 0.982 696 E CA 0.701 57.097 56.400 -0.007 0.000 0.809 696 E CB 0.093 29.789 29.700 -0.006 0.000 0.756 696 E HN 0.269 nan 8.360 nan 0.000 0.459 697 Q N 0.251 120.048 119.800 -0.005 0.000 2.079 697 Q HA -0.167 4.190 4.340 0.028 0.000 0.200 697 Q C 2.293 178.290 176.000 -0.005 0.000 0.974 697 Q CA 0.881 56.682 55.803 -0.004 0.000 0.840 697 Q CB -0.062 28.674 28.738 -0.003 0.000 0.898 697 Q HN 0.173 nan 8.270 nan 0.000 0.430 698 L N -0.092 121.127 121.223 -0.006 0.000 2.056 698 L HA -0.145 4.212 4.340 0.028 0.000 0.207 698 L C 2.094 178.959 176.870 -0.008 0.000 1.078 698 L CA 1.611 56.447 54.840 -0.007 0.000 0.749 698 L CB -0.283 41.771 42.059 -0.008 0.000 0.901 698 L HN 0.185 nan 8.230 nan 0.000 0.433 699 M N -0.302 119.293 119.600 -0.008 0.000 2.149 699 M HA -0.221 4.276 4.480 0.028 0.000 0.261 699 M C 2.277 178.573 176.300 -0.007 0.000 1.064 699 M CA 1.765 57.060 55.300 -0.008 0.000 1.102 699 M CB -0.504 32.090 32.600 -0.009 0.000 1.369 699 M HN 0.237 nan 8.290 nan 0.000 0.408 700 K N -0.201 120.196 120.400 -0.005 0.000 2.057 700 K HA -0.115 4.222 4.320 0.028 0.000 0.206 700 K C 1.756 178.354 176.600 -0.003 0.000 1.050 700 K CA 1.211 57.497 56.287 -0.002 0.000 0.935 700 K CB -0.157 32.342 32.500 -0.001 0.000 0.715 700 K HN 0.303 nan 8.250 nan 0.000 0.439 701 L N 0.727 121.947 121.223 -0.005 0.000 2.093 701 L HA -0.139 4.219 4.340 0.028 0.000 0.208 701 L C 2.235 179.099 176.870 -0.009 0.000 1.085 701 L CA 1.318 56.154 54.840 -0.007 0.000 0.755 701 L CB -0.288 41.767 42.059 -0.008 0.000 0.904 701 L HN 0.265 nan 8.230 nan 0.000 0.435 702 E N -0.536 119.658 120.200 -0.010 0.000 2.152 702 E HA -0.151 4.216 4.350 0.028 0.000 0.192 702 E C 2.298 178.892 176.600 -0.010 0.000 0.983 702 E CA 0.814 57.207 56.400 -0.011 0.000 0.818 702 E CB 0.089 29.782 29.700 -0.012 0.000 0.758 702 E HN 0.241 nan 8.360 nan 0.000 0.467 703 V N 1.204 121.114 119.914 -0.007 0.000 2.453 703 V HA -0.246 3.891 4.120 0.028 0.000 0.247 703 V C 2.136 178.229 176.094 -0.002 0.000 1.048 703 V CA 1.666 63.963 62.300 -0.004 0.000 1.049 703 V CB -0.260 31.563 31.823 -0.000 0.000 0.672 703 V HN 0.238 nan 8.190 nan 0.000 0.457 704 Q N -0.574 119.225 119.800 -0.002 0.000 2.172 704 Q HA -0.094 4.263 4.340 0.028 0.000 0.200 704 Q C 2.365 178.361 176.000 -0.007 0.000 0.964 704 Q CA 1.519 57.322 55.803 -0.000 0.000 0.855 704 Q CB -0.301 28.438 28.738 0.001 0.000 0.918 704 Q HN 0.678 nan 8.270 nan 0.000 0.444 705 A N 0.245 123.058 122.820 -0.013 0.000 1.930 705 A HA -0.147 4.190 4.320 0.028 0.000 0.217 705 A C 2.180 179.753 177.584 -0.019 0.000 1.175 705 A CA 1.713 53.738 52.037 -0.020 0.000 0.627 705 A CB -0.679 18.308 19.000 -0.022 0.000 0.815 705 A HN 0.281 nan 8.150 nan 0.000 0.443 706 T N -0.202 114.343 114.554 -0.015 0.000 2.777 706 T HA -0.119 4.248 4.350 0.028 0.000 0.266 706 T C 1.723 176.416 174.700 -0.012 0.000 1.040 706 T CA 1.319 63.410 62.100 -0.015 0.000 1.141 706 T CB -0.350 68.509 68.868 -0.014 0.000 0.868 706 T HN 0.473 nan 8.240 nan 0.000 0.444 707 D N 1.088 121.483 120.400 -0.007 0.000 2.104 707 D HA -0.082 4.575 4.640 0.028 0.000 0.194 707 D C 2.370 178.669 176.300 -0.002 0.000 0.994 707 D CA 1.088 55.087 54.000 -0.002 0.000 0.830 707 D CB -0.067 40.737 40.800 0.007 0.000 0.959 707 D HN 0.263 nan 8.370 nan 0.000 0.452 708 R N 0.093 120.590 120.500 -0.005 0.000 2.092 708 R HA -0.056 4.301 4.340 0.028 0.000 0.231 708 R C 2.180 178.472 176.300 -0.013 0.000 1.119 708 R CA 0.697 56.793 56.100 -0.006 0.000 0.970 708 R CB 0.035 30.325 30.300 -0.017 0.000 0.864 708 R HN 0.212 nan 8.270 nan 0.000 0.440 709 E N 0.805 120.994 120.200 -0.018 0.000 2.072 709 E HA -0.162 4.205 4.350 0.028 0.000 0.191 709 E C 1.684 178.273 176.600 -0.017 0.000 0.985 709 E CA 1.175 57.562 56.400 -0.021 0.000 0.801 709 E CB 0.077 29.763 29.700 -0.024 0.000 0.750 709 E HN 0.423 nan 8.360 nan 0.000 0.452 710 E N 0.277 120.467 120.200 -0.016 0.000 2.347 710 E HA -0.092 4.275 4.350 0.028 0.000 0.196 710 E C 1.081 177.673 176.600 -0.013 0.000 1.008 710 E CA 0.318 56.708 56.400 -0.017 0.000 0.852 710 E CB -0.037 29.651 29.700 -0.020 0.000 0.783 710 E HN 0.024 nan 8.360 nan 0.000 0.505 711 N N 0.606 119.302 118.700 -0.006 0.000 2.251 711 N HA 0.015 4.772 4.740 0.028 0.000 0.217 711 N C 1.055 176.569 175.510 0.007 0.000 1.124 711 N CA 0.009 53.061 53.050 0.002 0.000 0.843 711 N CB 0.305 38.797 38.487 0.010 0.000 1.024 711 N HN -0.022 nan 8.380 nan 0.000 0.501 712 K N 0.164 120.565 120.400 0.000 0.000 2.009 712 K HA -0.107 4.230 4.320 0.028 0.000 0.210 712 K C 0.723 177.327 176.600 0.008 0.000 1.049 712 K CA 1.462 57.750 56.287 0.002 0.000 0.929 712 K CB 0.149 32.644 32.500 -0.008 0.000 0.714 712 K HN 0.303 nan 8.250 nan 0.000 0.440 713 Q N 0.073 119.874 119.800 0.002 0.000 2.188 713 Q HA 0.198 4.555 4.340 0.028 0.000 0.212 713 Q C -0.849 175.157 176.000 0.010 0.000 0.846 713 Q CA -0.303 55.502 55.803 0.003 0.000 0.989 713 Q CB 1.009 29.742 28.738 -0.008 0.000 1.114 713 Q HN 0.191 nan 8.270 nan 0.000 0.488 714 I N 0.704 121.283 120.570 0.016 0.000 2.433 714 I HA 0.504 4.691 4.170 0.028 0.000 0.292 714 I C -0.285 175.855 176.117 0.038 0.000 1.001 714 I CA -1.014 60.302 61.300 0.026 0.000 1.119 714 I CB 1.515 39.524 38.000 0.014 0.000 1.289 714 I HN -0.123 nan 8.210 nan 0.000 0.438 715 A N 6.681 129.536 122.820 0.058 0.000 2.258 715 A HA 0.634 4.971 4.320 0.028 0.000 0.316 715 A C 0.665 178.285 177.584 0.060 0.000 1.279 715 A CA -0.436 51.631 52.037 0.050 0.000 0.876 715 A CB 0.647 19.671 19.000 0.040 0.000 1.170 715 A HN 0.808 nan 8.150 nan 0.000 0.520 716 L N 2.860 124.111 121.223 0.048 0.000 2.307 716 L HA 0.063 4.420 4.340 0.028 0.000 0.211 716 L C 2.653 179.557 176.870 0.057 0.000 1.099 716 L CA 1.016 55.891 54.840 0.059 0.000 0.816 716 L CB -0.405 41.690 42.059 0.058 0.000 0.952 716 L HN 0.852 nan 8.230 nan 0.000 0.455 717 G N 0.465 109.284 108.800 0.033 0.000 2.529 717 G HA2 -0.312 3.665 3.960 0.028 0.000 0.219 717 G HA3 -0.312 3.665 3.960 0.028 0.000 0.219 717 G C 1.558 176.459 174.900 0.001 0.000 1.177 717 G CA 1.727 46.843 45.100 0.026 0.000 0.773 717 G HN 0.277 nan 8.290 nan 0.000 0.573 718 T N 1.253 115.741 114.554 -0.110 0.000 2.746 718 T HA -0.158 4.209 4.350 0.028 0.000 0.267 718 T C 2.919 177.601 174.700 -0.029 0.000 1.039 718 T CA 2.108 64.096 62.100 -0.187 0.000 1.142 718 T CB -0.414 68.103 68.868 -0.584 0.000 0.866 718 T HN 0.564 nan 8.240 nan 0.000 0.444 719 S N 1.537 117.273 115.700 0.059 0.000 2.383 719 S HA -0.053 4.434 4.470 0.028 0.000 0.227 719 S C 1.999 176.703 174.600 0.173 0.000 1.026 719 S CA 1.025 59.336 58.200 0.185 0.000 0.981 719 S CB -0.354 62.970 63.200 0.207 0.000 0.818 719 S HN 0.449 nan 8.310 nan 0.000 0.472 720 K N 0.635 121.136 120.400 0.169 0.000 2.063 720 K HA -0.027 4.310 4.320 0.028 0.000 0.208 720 K C 1.758 178.572 176.600 0.355 0.000 1.048 720 K CA 1.517 57.955 56.287 0.251 0.000 0.928 720 K CB -0.223 32.428 32.500 0.252 0.000 0.713 720 K HN 0.371 nan 8.250 nan 0.000 0.442 721 L N -0.030 121.360 121.223 0.279 0.000 2.477 721 L HA 0.093 4.450 4.340 0.028 0.000 0.220 721 L C 0.507 177.588 176.870 0.351 0.000 1.106 721 L CA 0.165 55.185 54.840 0.299 0.000 0.851 721 L CB 0.790 42.898 42.059 0.081 0.000 0.994 721 L HN -0.031 nan 8.230 nan 0.000 0.462 725 D N 6.212 126.179 120.400 -0.722 0.000 2.479 725 D HA 0.029 4.686 4.640 0.028 0.000 0.257 725 D C -1.194 174.684 176.300 -0.703 0.000 1.230 725 D CA -1.022 52.328 54.000 -1.083 0.000 0.912 725 D CB 1.326 41.888 40.800 -0.398 0.000 1.130 725 D HN 0.278 nan 8.370 nan 0.000 0.515 726 P HA -0.151 nan 4.420 nan 0.000 0.221 726 P C 1.050 177.978 177.300 -0.620 0.000 1.145 726 P CA 0.804 63.370 63.100 -0.890 0.000 0.795 726 P CB 0.315 30.994 31.700 -1.702 0.000 0.775 727 R N -0.451 119.633 120.500 -0.694 0.000 2.148 727 R HA 0.023 4.380 4.340 0.028 0.000 0.227 727 R C 2.533 178.650 176.300 -0.306 0.000 1.103 727 R CA 0.867 56.553 56.100 -0.691 0.000 0.983 727 R CB -0.663 28.878 30.300 -1.266 0.000 0.874 727 R HN 0.264 nan 8.270 nan 0.000 0.451 728 I N 0.010 120.517 120.570 -0.104 0.000 2.315 728 I HA -0.236 3.951 4.170 0.028 0.000 0.248 728 I C 1.849 178.021 176.117 0.092 0.000 1.117 728 I CA 1.297 62.660 61.300 0.105 0.000 1.404 728 I CB -0.300 37.714 38.000 0.024 0.000 1.071 728 I HN 0.145 nan 8.210 nan 0.000 0.419 729 T N 0.278 114.835 114.554 0.004 0.000 2.851 729 T HA -0.068 4.300 4.350 0.028 0.000 0.262 729 T C 2.055 176.783 174.700 0.047 0.000 1.043 729 T CA 0.951 63.085 62.100 0.057 0.000 1.140 729 T CB -0.174 68.644 68.868 -0.084 0.000 0.872 729 T HN 0.066 nan 8.240 nan 0.000 0.446 730 V N 1.967 121.844 119.914 -0.063 0.000 2.287 730 V HA -0.194 3.943 4.120 0.028 0.000 0.248 730 V C 2.919 179.000 176.094 -0.021 0.000 1.053 730 V CA 1.825 64.075 62.300 -0.083 0.000 1.027 730 V CB -1.223 30.476 31.823 -0.206 0.000 0.646 730 V HN 0.524 nan 8.190 nan 0.000 0.447 731 A N -1.106 121.723 122.820 0.016 0.000 1.908 731 A HA -0.297 4.040 4.320 0.028 0.000 0.218 731 A C 1.970 179.608 177.584 0.090 0.000 1.181 731 A CA 2.113 54.187 52.037 0.062 0.000 0.627 731 A CB -0.923 18.175 19.000 0.163 0.000 0.818 731 A HN 0.753 nan 8.150 nan 0.000 0.445 732 W N -0.039 121.265 121.300 0.007 0.000 2.379 732 W HA -0.196 4.484 4.660 0.033 0.000 0.307 732 W C 2.337 178.900 176.519 0.074 0.000 1.200 732 W CA 1.753 59.150 57.345 0.086 0.000 1.297 732 W CB -0.591 28.986 29.460 0.194 0.000 1.140 732 W HN 0.347 nan 8.180 nan 0.000 0.507 733 C N 0.921 120.342 119.300 0.201 0.000 2.429 733 C HA -0.171 4.306 4.460 0.028 0.000 0.277 733 C C 2.614 177.522 174.990 -0.137 0.000 1.262 733 C CA 1.573 60.584 59.018 -0.011 0.000 1.733 733 C CB -1.158 26.596 27.740 0.024 0.000 2.010 733 C HN 0.313 nan 8.230 nan 0.000 0.483 734 K N 0.615 120.943 120.400 -0.120 0.000 2.155 734 K HA -0.139 4.198 4.320 0.028 0.000 0.203 734 K C 2.156 178.614 176.600 -0.238 0.000 1.052 734 K CA 0.901 57.100 56.287 -0.146 0.000 0.948 734 K CB -0.220 32.212 32.500 -0.114 0.000 0.728 734 K HN 0.481 nan 8.250 nan 0.000 0.448 735 K N 0.082 120.267 120.400 -0.359 0.000 2.057 735 K HA -0.143 4.194 4.320 0.028 0.000 0.206 735 K C 1.013 177.115 176.600 -0.830 0.000 1.050 735 K CA 1.322 57.223 56.287 -0.643 0.000 0.935 735 K CB 0.059 32.067 32.500 -0.820 0.000 0.715 735 K HN 0.218 nan 8.250 nan 0.000 0.439 736 W N -0.150 120.919 121.300 -0.385 0.000 3.220 736 W HA 0.288 4.963 4.660 0.025 0.000 0.328 736 W C 0.765 177.099 176.519 -0.309 0.000 1.205 736 W CA 0.014 57.116 57.345 -0.404 0.000 1.773 736 W CB 0.707 29.770 29.460 -0.662 0.000 1.086 736 W HN 0.278 nan 8.180 nan 0.000 0.622 737 G N 1.130 109.861 108.800 -0.114 0.000 2.198 737 G HA2 -0.292 3.685 3.960 0.028 0.000 0.260 737 G HA3 -0.292 3.685 3.960 0.028 0.000 0.260 737 G C -0.164 174.689 174.900 -0.079 0.000 1.025 737 G CA 0.098 45.148 45.100 -0.084 0.000 0.769 737 G HN 0.065 nan 8.290 nan 0.000 0.507 738 V N 2.604 122.446 119.914 -0.120 0.000 2.408 738 V HA 0.352 4.489 4.120 0.028 0.000 0.267 738 V C -1.075 174.982 176.094 -0.062 0.000 1.047 738 V CA -1.421 60.823 62.300 -0.094 0.000 0.937 738 V CB 1.203 32.946 31.823 -0.133 0.000 0.999 738 V HN 0.273 nan 8.190 nan 0.000 0.472 739 P HA 0.075 nan 4.420 nan 0.000 0.267 739 P C 0.924 178.198 177.300 -0.042 0.000 1.205 739 P CA -0.101 62.977 63.100 -0.036 0.000 0.765 739 P CB 1.113 32.800 31.700 -0.022 0.000 0.828 740 I N 3.494 124.039 120.570 -0.042 0.000 2.399 740 I HA -0.271 3.916 4.170 0.028 0.000 0.254 740 I C 2.068 178.165 176.117 -0.034 0.000 1.146 740 I CA 1.571 62.839 61.300 -0.054 0.000 1.412 740 I CB -0.536 37.459 38.000 -0.008 0.000 1.076 740 I HN 0.421 nan 8.210 nan 0.000 0.432 741 E N -0.131 120.067 120.200 -0.004 0.000 2.409 741 E HA -0.214 4.153 4.350 0.028 0.000 0.198 741 E C 1.509 178.107 176.600 -0.003 0.000 1.024 741 E CA 0.689 57.099 56.400 0.017 0.000 0.861 741 E CB -0.387 29.325 29.700 0.021 0.000 0.788 741 E HN 0.456 nan 8.360 nan 0.000 0.521 742 K N 0.213 120.592 120.400 -0.035 0.000 2.305 742 K HA 0.095 4.432 4.320 0.028 0.000 0.199 742 K C 1.847 178.389 176.600 -0.097 0.000 1.047 742 K CA 0.243 56.504 56.287 -0.043 0.000 0.976 742 K CB 0.327 32.808 32.500 -0.032 0.000 0.765 742 K HN 0.227 nan 8.250 nan 0.000 0.474 743 I N -0.635 119.822 120.570 -0.189 0.000 2.899 743 I HA -0.008 4.179 4.170 0.028 0.000 0.257 743 I C 0.320 176.309 176.117 -0.213 0.000 1.115 743 I CA 0.461 61.534 61.300 -0.378 0.000 1.451 743 I CB -0.431 37.095 38.000 -0.790 0.000 1.251 743 I HN -0.137 nan 8.210 nan 0.000 0.456 744 Y N 2.657 122.930 120.300 -0.045 0.000 2.341 744 Y HA 0.302 4.854 4.550 0.003 0.000 0.337 744 Y C 0.601 176.503 175.900 0.003 0.000 1.014 744 Y CA -2.158 55.946 58.100 0.006 0.000 1.111 744 Y CB 0.311 38.796 38.460 0.041 0.000 1.194 744 Y HN 0.228 nan 8.280 nan 0.000 0.462 745 N N 1.302 120.111 118.700 0.182 0.000 2.327 745 N HA 0.094 4.852 4.740 0.028 0.000 0.257 745 N C 1.163 176.715 175.510 0.071 0.000 1.281 745 N CA -0.576 52.531 53.050 0.095 0.000 0.942 745 N CB 0.654 39.179 38.487 0.065 0.000 1.199 745 N HN 0.499 nan 8.380 nan 0.000 0.532 746 K N -0.889 119.539 120.400 0.047 0.000 2.034 746 K HA -0.263 4.074 4.320 0.028 0.000 0.214 746 K C 1.683 178.290 176.600 0.011 0.000 1.051 746 K CA 2.463 58.771 56.287 0.035 0.000 0.931 746 K CB -0.900 31.621 32.500 0.036 0.000 0.715 746 K HN 0.809 nan 8.250 nan 0.000 0.446 747 T N -0.541 114.009 114.554 -0.007 0.000 2.821 747 T HA -0.124 4.243 4.350 0.028 0.000 0.267 747 T C 1.873 176.500 174.700 -0.123 0.000 1.046 747 T CA 1.514 63.588 62.100 -0.043 0.000 1.139 747 T CB -0.025 68.820 68.868 -0.038 0.000 0.871 747 T HN 0.413 nan 8.240 nan 0.000 0.454 748 Q N -0.241 119.473 119.800 -0.143 0.000 2.172 748 Q HA 0.135 4.492 4.340 0.028 0.000 0.200 748 Q C 2.585 178.378 176.000 -0.346 0.000 0.964 748 Q CA 0.900 56.504 55.803 -0.331 0.000 0.855 748 Q CB -0.079 28.534 28.738 -0.209 0.000 0.918 748 Q HN 0.447 nan 8.270 nan 0.000 0.444 749 R N 0.728 121.160 120.500 -0.113 0.000 2.115 749 R HA -0.116 4.242 4.340 0.028 0.000 0.230 749 R C 1.684 177.957 176.300 -0.045 0.000 1.111 749 R CA 1.149 57.229 56.100 -0.032 0.000 0.976 749 R CB 0.215 30.544 30.300 0.048 0.000 0.870 749 R HN 0.276 nan 8.270 nan 0.000 0.445 750 E N -0.258 119.915 120.200 -0.045 0.000 2.112 750 E HA -0.171 4.196 4.350 0.028 0.000 0.190 750 E C 1.735 178.342 176.600 0.012 0.000 0.979 750 E CA 0.868 57.277 56.400 0.016 0.000 0.814 750 E CB 0.113 29.832 29.700 0.031 0.000 0.762 750 E HN 0.175 nan 8.360 nan 0.000 0.460 751 K N 0.277 120.591 120.400 -0.143 0.000 2.097 751 K HA -0.089 4.248 4.320 0.028 0.000 0.205 751 K C 0.693 177.272 176.600 -0.036 0.000 1.050 751 K CA 0.990 57.163 56.287 -0.190 0.000 0.938 751 K CB 0.091 32.240 32.500 -0.586 0.000 0.718 751 K HN 0.021 nan 8.250 nan 0.000 0.442 752 F N 0.614 120.449 119.950 -0.192 0.000 2.660 752 F HA 0.351 4.895 4.527 0.028 0.000 0.297 752 F C 1.514 176.945 175.800 -0.615 0.000 1.132 752 F CA -0.592 57.097 58.000 -0.518 0.000 1.372 752 F CB -0.255 38.342 39.000 -0.672 0.000 1.003 752 F HN 0.052 nan 8.300 nan 0.000 0.524 753 A N 1.457 124.174 122.820 -0.172 0.000 1.948 753 A HA -0.193 4.144 4.320 0.028 0.000 0.220 753 A C 2.145 179.233 177.584 -0.827 0.000 1.177 753 A CA 1.786 53.666 52.037 -0.263 0.000 0.636 753 A CB -1.165 17.861 19.000 0.044 0.000 0.815 753 A HN 0.680 nan 8.150 nan 0.000 0.449 754 W N -0.789 119.785 121.300 -1.210 0.000 2.363 754 W HA -0.005 4.671 4.660 0.026 0.000 0.296 754 W C 1.904 177.625 176.519 -1.329 0.000 1.212 754 W CA 1.274 57.385 57.345 -2.058 0.000 1.260 754 W CB -1.222 27.308 29.460 -1.549 0.000 1.131 754 W HN 0.381 nan 8.180 nan 0.000 0.530 755 A N 1.523 123.434 122.820 -1.515 0.000 1.930 755 A HA -0.026 4.312 4.320 0.028 0.000 0.215 755 A C 2.168 179.304 177.584 -0.748 0.000 1.176 755 A CA 1.618 52.890 52.037 -1.274 0.000 0.632 755 A CB -0.913 17.173 19.000 -1.523 0.000 0.819 755 A HN 0.274 nan 8.150 nan 0.000 0.445 756 I N -0.246 119.967 120.570 -0.594 0.000 2.226 756 I HA -0.249 3.938 4.170 0.028 0.000 0.245 756 I C 2.221 178.173 176.117 -0.276 0.000 1.100 756 I CA 2.016 63.116 61.300 -0.333 0.000 1.374 756 I CB -0.270 37.606 38.000 -0.207 0.000 1.057 756 I HN 0.425 nan 8.210 nan 0.000 0.413 757 D N 0.238 120.436 120.400 -0.337 0.000 2.149 757 D HA -0.107 4.551 4.640 0.028 0.000 0.206 757 D C 1.397 177.598 176.300 -0.166 0.000 0.967 757 D CA 0.631 54.538 54.000 -0.155 0.000 0.848 757 D CB 0.178 41.017 40.800 0.066 0.000 0.998 757 D HN -0.040 nan 8.370 nan 0.000 0.474 758 M N 1.165 120.553 119.600 -0.353 0.000 3.028 758 M HA 0.530 5.028 4.480 0.028 0.000 0.296 758 M C -1.622 174.493 176.300 -0.308 0.000 1.314 758 M CA -0.244 54.894 55.300 -0.271 0.000 1.383 758 M CB -0.010 32.395 32.600 -0.325 0.000 1.128 758 M HN 0.089 nan 8.290 nan 0.000 0.544 759 A N 3.173 125.863 122.820 -0.216 0.000 2.483 759 A HA 0.452 4.789 4.320 0.028 0.000 0.315 759 A C -1.385 176.136 177.584 -0.105 0.000 1.027 759 A CA -0.955 50.961 52.037 -0.202 0.000 0.996 759 A CB 0.525 19.296 19.000 -0.383 0.000 1.288 759 A HN 0.753 nan 8.150 nan 0.000 0.371 760 D N 1.388 121.777 120.400 -0.019 0.000 2.411 760 D HA 0.356 5.013 4.640 0.028 0.000 0.251 760 D C 1.081 177.380 176.300 -0.001 0.000 1.201 760 D CA -0.028 53.966 54.000 -0.010 0.000 0.996 760 D CB 0.464 41.272 40.800 0.013 0.000 1.101 760 D HN 0.669 nan 8.370 nan 0.000 0.504 761 E N -0.848 119.329 120.200 -0.038 0.000 2.478 761 E HA -0.136 4.231 4.350 0.028 0.000 0.198 761 E C -0.147 176.426 176.600 -0.044 0.000 1.046 761 E CA 0.579 56.937 56.400 -0.071 0.000 0.870 761 E CB -0.281 29.333 29.700 -0.143 0.000 0.818 761 E HN 0.345 nan 8.360 nan 0.000 0.527 762 D N 0.289 120.689 120.400 0.000 0.000 2.402 762 D HA -0.017 4.641 4.640 0.028 0.000 0.216 762 D C -0.476 175.857 176.300 0.054 0.000 1.128 762 D CA -0.260 53.745 54.000 0.008 0.000 0.833 762 D CB -0.061 40.732 40.800 -0.011 0.000 0.971 762 D HN 0.206 nan 8.370 nan 0.000 0.503 763 Y N 2.456 122.752 120.300 -0.008 0.000 2.610 763 Y HA 0.043 4.611 4.550 0.030 0.000 0.332 763 Y C 0.188 176.119 175.900 0.052 0.000 1.201 763 Y CA 0.395 58.506 58.100 0.019 0.000 1.465 763 Y CB 0.520 38.984 38.460 0.007 0.000 1.283 763 Y HN -0.218 nan 8.280 nan 0.000 0.563 764 E N 6.872 126.629 120.200 -0.738 0.000 2.224 764 E HA 0.120 4.487 4.350 0.028 0.000 0.265 764 E C -1.151 175.009 176.600 -0.733 0.000 0.878 764 E CA -0.834 55.267 56.400 -0.499 0.000 0.759 764 E CB 1.613 31.179 29.700 -0.222 0.000 1.164 764 E HN 0.635 nan 8.360 nan 0.000 0.414 765 F N 0.000 119.681 119.950 -0.448 0.000 2.286 765 F HA 0.000 4.547 4.527 0.033 0.000 0.279 765 F CA 0.000 57.908 58.000 -0.154 0.000 1.383 765 F CB 0.000 39.037 39.000 0.062 0.000 1.145 765 F HN 0.000 nan 8.300 nan 0.000 0.574