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 1rr8_1_C DATA FIRST_RESID 201 DATA SEQUENCE AAWKWWEEER YPEGIKWKFL EHKGPVFAPP YEPLPENVKF YYDGKVMKLS DATA SEQUENCE PKAEEVATFF AKMLDHEYTT KEIFRKNFFK DWRKEMTNEE KNIITNLSKC DATA SEQUENCE DFTQMSQYFK AQTEARKQMS KEEKLKIKEE NEKLLKEYGF CIMDNHKERI DATA SEQUENCE ANFKIEPPGL SRGRGNHPKM 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 NHQQAPXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXREE NKQIALGTSK LNXLDPRITV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 201 A C 0.000 177.653 177.584 0.114 0.000 1.274 201 A CA 0.000 52.082 52.037 0.075 0.000 0.836 201 A CB 0.000 19.038 19.000 0.064 0.000 0.831 202 A N 0.883 123.778 122.820 0.124 0.000 2.425 202 A HA 0.513 4.833 4.320 0.001 0.000 0.249 202 A C -0.348 177.342 177.584 0.176 0.000 1.084 202 A CA -0.024 52.114 52.037 0.168 0.000 0.781 202 A CB 0.047 19.144 19.000 0.162 0.000 1.019 202 A HN 1.732 nan 8.150 nan 0.000 0.490 203 W N 2.711 123.999 121.300 -0.022 0.000 2.335 203 W HA 0.403 5.063 4.660 0.001 0.000 0.306 203 W C -0.308 175.962 176.519 -0.414 0.000 1.216 203 W CA -0.955 56.297 57.345 -0.155 0.000 1.237 203 W CB 0.649 29.975 29.460 -0.222 0.000 1.243 203 W HN 0.572 nan 8.180 nan 0.000 0.493 204 K N 8.568 128.544 120.400 -0.707 0.000 2.229 204 K HA 0.022 4.343 4.320 0.001 0.000 0.247 204 K C 1.148 176.733 176.600 -1.692 0.000 1.117 204 K CA -0.459 54.756 56.287 -1.787 0.000 1.036 204 K CB -0.156 31.605 32.500 -1.233 0.000 1.654 204 K HN 0.722 nan 8.250 nan 0.000 0.405 205 W N 1.398 121.639 121.300 -1.766 0.000 2.525 205 W HA -0.155 4.506 4.660 0.001 0.000 0.259 205 W C 0.476 176.775 176.519 -0.367 0.000 1.253 205 W CA 0.069 56.645 57.345 -1.282 0.000 1.262 205 W CB -0.825 27.692 29.460 -1.571 0.000 1.122 205 W HN 0.543 nan 8.180 nan 0.000 0.607 206 W N 1.503 122.468 121.300 -0.557 0.000 2.678 206 W HA 0.192 4.853 4.660 0.001 0.000 0.256 206 W C 1.418 177.949 176.519 0.020 0.000 1.280 206 W CA 1.102 58.293 57.345 -0.256 0.000 1.345 206 W CB -1.141 27.900 29.460 -0.698 0.000 1.118 206 W HN -0.115 nan 8.180 nan 0.000 0.629 207 E N 0.772 120.889 120.200 -0.140 0.000 2.442 207 E HA -0.027 4.324 4.350 0.001 0.000 0.195 207 E C 0.793 177.437 176.600 0.074 0.000 1.030 207 E CA 0.213 56.607 56.400 -0.009 0.000 0.869 207 E CB 0.080 29.705 29.700 -0.125 0.000 0.857 207 E HN 0.227 nan 8.360 nan 0.000 0.505 208 E N 1.223 121.487 120.200 0.106 0.000 2.371 208 E HA 0.077 4.428 4.350 0.001 0.000 0.257 208 E C -0.311 176.404 176.600 0.192 0.000 1.134 208 E CA -0.037 56.474 56.400 0.184 0.000 0.919 208 E CB 0.631 30.503 29.700 0.285 0.000 1.025 208 E HN 0.065 nan 8.360 nan 0.000 0.438 209 E N 1.388 121.685 120.200 0.162 0.000 2.299 209 E HA -0.004 4.347 4.350 0.001 0.000 0.272 209 E C -0.267 176.410 176.600 0.129 0.000 1.043 209 E CA -0.266 56.203 56.400 0.115 0.000 0.895 209 E CB 0.474 30.218 29.700 0.072 0.000 1.011 209 E HN 0.090 nan 8.360 nan 0.000 0.432 210 R N 3.338 123.900 120.500 0.103 0.000 2.481 210 R HA -0.150 4.191 4.340 0.001 0.000 0.291 210 R C -0.465 175.885 176.300 0.083 0.000 0.934 210 R CA 0.538 56.693 56.100 0.092 0.000 1.116 210 R CB 0.054 30.348 30.300 -0.010 0.000 0.895 210 R HN 0.552 nan 8.270 nan 0.000 0.410 211 Y N 4.895 125.221 120.300 0.044 0.000 2.632 211 Y HA 0.005 4.556 4.550 0.001 0.000 0.329 211 Y C -1.391 174.508 175.900 -0.002 0.000 1.174 211 Y CA -0.915 57.207 58.100 0.037 0.000 1.469 211 Y CB 0.300 38.785 38.460 0.042 0.000 1.242 211 Y HN 0.473 nan 8.280 nan 0.000 0.540 212 P HA -0.028 nan 4.420 nan 0.000 0.269 212 P C -0.542 176.762 177.300 0.008 0.000 1.209 212 P CA -0.154 62.889 63.100 -0.095 0.000 0.776 212 P CB 0.555 32.152 31.700 -0.172 0.000 0.876 213 E N 1.225 121.420 120.200 -0.008 0.000 2.383 213 E HA 0.306 4.656 4.350 0.001 0.000 0.264 213 E C 1.092 177.683 176.600 -0.016 0.000 1.050 213 E CA 1.093 57.492 56.400 -0.003 0.000 0.896 213 E CB 0.776 30.462 29.700 -0.023 0.000 0.982 213 E HN 0.692 nan 8.360 nan 0.000 0.424 214 G N 4.194 112.982 108.800 -0.020 0.000 3.626 214 G HA2 -0.249 3.712 3.960 0.001 0.000 0.241 214 G HA3 -0.249 3.712 3.960 0.001 0.000 0.241 214 G C 0.137 174.999 174.900 -0.063 0.000 1.824 214 G CA -0.079 44.995 45.100 -0.044 0.000 1.511 214 G HN 0.530 nan 8.290 nan 0.000 0.600 215 I N 2.736 123.274 120.570 -0.053 0.000 2.416 215 I HA 0.265 4.436 4.170 0.001 0.000 0.288 215 I C 1.361 177.490 176.117 0.020 0.000 1.051 215 I CA -0.518 60.728 61.300 -0.090 0.000 1.375 215 I CB 1.461 39.414 38.000 -0.077 0.000 1.407 215 I HN 0.197 nan 8.210 nan 0.000 0.516 216 K N 6.354 126.655 120.400 -0.165 0.000 2.262 216 K HA 0.108 4.429 4.320 0.001 0.000 0.200 216 K C -0.189 176.385 176.600 -0.042 0.000 1.049 216 K CA 0.740 56.955 56.287 -0.120 0.000 0.979 216 K CB 0.367 32.759 32.500 -0.180 0.000 0.773 216 K HN 0.719 nan 8.250 nan 0.000 0.474 217 W N -0.776 120.556 121.300 0.054 0.000 3.059 217 W HA 0.402 5.062 4.660 0.001 0.000 0.329 217 W C -0.096 176.510 176.519 0.145 0.000 1.246 217 W CA -0.689 56.705 57.345 0.082 0.000 1.190 217 W CB 0.363 29.807 29.460 -0.026 0.000 1.423 217 W HN -0.358 nan 8.180 nan 0.000 0.571 218 K N -0.073 120.691 120.400 0.606 0.000 2.399 218 K HA 0.201 4.522 4.320 0.001 0.000 0.196 218 K C -0.513 176.433 176.600 0.577 0.000 1.117 218 K CA 0.348 56.912 56.287 0.461 0.000 0.965 218 K CB 1.210 33.908 32.500 0.330 0.000 0.983 218 K HN 0.191 nan 8.250 nan 0.000 0.531 219 F N 1.052 121.223 119.950 0.367 0.000 2.591 219 F HA 0.532 5.060 4.527 0.001 0.000 0.309 219 F C -2.009 173.705 175.800 -0.144 0.000 1.098 219 F CA -1.372 56.705 58.000 0.128 0.000 0.937 219 F CB 1.751 40.785 39.000 0.056 0.000 1.250 219 F HN -0.268 nan 8.300 nan 0.000 0.447 220 L N 4.976 125.512 121.223 -1.144 0.000 2.614 220 L HA 0.508 4.848 4.340 0.001 0.000 0.264 220 L C -1.787 174.557 176.870 -0.876 0.000 0.940 220 L CA -0.094 54.146 54.840 -1.000 0.000 0.903 220 L CB 1.927 43.105 42.059 -1.468 0.000 1.306 220 L HN 0.740 nan 8.230 nan 0.000 0.410 221 E N 3.144 123.049 120.200 -0.493 0.000 2.304 221 E HA 0.624 4.975 4.350 0.001 0.000 0.277 221 E C -1.820 174.745 176.600 -0.057 0.000 0.898 221 E CA -0.515 55.705 56.400 -0.299 0.000 0.764 221 E CB 1.410 30.994 29.700 -0.193 0.000 1.216 221 E HN 0.849 nan 8.360 nan 0.000 0.419 222 H N 1.108 120.110 119.070 -0.114 0.000 3.017 222 H HA 0.448 5.004 4.556 0.001 0.000 0.346 222 H C -0.516 174.809 175.328 -0.005 0.000 1.286 222 H CA -1.022 54.996 56.048 -0.050 0.000 1.120 222 H CB 0.953 30.683 29.762 -0.053 0.000 1.860 222 H HN 0.128 nan 8.280 nan 0.000 0.542 223 K N 1.173 121.642 120.400 0.114 0.000 2.504 223 K HA 0.244 4.565 4.320 0.001 0.000 0.199 223 K C 0.575 177.398 176.600 0.372 0.000 1.028 223 K CA 0.742 57.098 56.287 0.115 0.000 1.164 223 K CB -0.029 32.392 32.500 -0.132 0.000 0.877 223 K HN 0.971 nan 8.250 nan 0.000 0.508 224 G N 2.764 111.821 108.800 0.429 0.000 2.741 224 G HA2 -0.225 3.735 3.960 0.001 0.000 0.222 224 G HA3 -0.225 3.735 3.960 0.001 0.000 0.222 224 G C -2.814 172.287 174.900 0.336 0.000 1.364 224 G CA -0.829 44.498 45.100 0.379 0.000 0.866 224 G HN 0.081 nan 8.290 nan 0.000 0.555 225 P HA 0.549 nan 4.420 nan 0.000 0.282 225 P C -0.438 176.679 177.300 -0.304 0.000 1.259 225 P CA -0.459 62.574 63.100 -0.111 0.000 0.826 225 P CB 1.719 33.191 31.700 -0.381 0.000 1.064 226 V N 3.175 122.892 119.914 -0.327 0.000 2.364 226 V HA 0.205 4.326 4.120 0.001 0.000 0.272 226 V C 0.341 176.164 176.094 -0.452 0.000 1.036 226 V CA -0.274 61.801 62.300 -0.374 0.000 0.880 226 V CB -0.365 31.320 31.823 -0.230 0.000 0.991 226 V HN 0.358 nan 8.190 nan 0.000 0.460 227 F N 2.927 122.783 119.950 -0.156 0.000 2.450 227 F HA 0.500 5.028 4.527 0.001 0.000 0.339 227 F C 1.105 176.822 175.800 -0.139 0.000 1.146 227 F CA -0.043 57.861 58.000 -0.159 0.000 1.267 227 F CB 0.580 39.492 39.000 -0.148 0.000 1.178 227 F HN 0.557 nan 8.300 nan 0.000 0.585 228 A N 3.980 126.817 122.820 0.029 0.000 2.540 228 A HA 0.231 4.552 4.320 0.001 0.000 0.239 228 A C -2.050 175.559 177.584 0.041 0.000 1.061 228 A CA -1.193 50.841 52.037 -0.004 0.000 0.758 228 A CB -0.974 18.019 19.000 -0.013 0.000 0.991 228 A HN 0.487 nan 8.150 nan 0.000 0.502 229 P HA 0.128 nan 4.420 nan 0.000 0.264 229 P C -2.366 174.980 177.300 0.077 0.000 1.183 229 P CA -0.568 62.560 63.100 0.047 0.000 0.763 229 P CB -0.357 31.365 31.700 0.038 0.000 0.807 230 P HA -0.007 nan 4.420 nan 0.000 0.269 230 P C -0.460 176.932 177.300 0.153 0.000 1.215 230 P CA -0.188 62.975 63.100 0.106 0.000 0.780 230 P CB 0.332 32.074 31.700 0.071 0.000 0.898 231 Y N 1.459 121.798 120.300 0.063 0.000 2.650 231 Y HA 0.047 4.598 4.550 0.002 0.000 0.331 231 Y C 0.459 176.407 175.900 0.079 0.000 1.165 231 Y CA -0.072 58.074 58.100 0.077 0.000 1.473 231 Y CB -0.059 38.440 38.460 0.065 0.000 1.224 231 Y HN 0.334 nan 8.280 nan 0.000 0.533 232 E N 8.653 128.643 120.200 -0.350 0.000 2.130 232 E HA 0.339 4.689 4.350 0.001 0.000 0.284 232 E C -2.454 173.696 176.600 -0.750 0.000 1.018 232 E CA -2.219 53.976 56.400 -0.342 0.000 0.817 232 E CB 0.594 30.244 29.700 -0.082 0.000 1.078 232 E HN 0.467 nan 8.360 nan 0.000 0.396 233 P HA 0.020 nan 4.420 nan 0.000 0.270 233 P C -0.625 176.561 177.300 -0.190 0.000 1.223 233 P CA -0.141 62.666 63.100 -0.488 0.000 0.785 233 P CB 0.515 32.103 31.700 -0.186 0.000 0.923 234 L N 3.334 124.525 121.223 -0.054 0.000 2.380 234 L HA 0.257 4.597 4.340 0.001 0.000 0.273 234 L C -1.427 175.358 176.870 -0.142 0.000 1.138 234 L CA -1.642 53.155 54.840 -0.071 0.000 0.832 234 L CB 0.013 42.071 42.059 -0.003 0.000 1.124 234 L HN 0.341 nan 8.230 nan 0.000 0.454 235 P HA 0.028 nan 4.420 nan 0.000 0.277 235 P C 0.347 177.544 177.300 -0.172 0.000 1.276 235 P CA -0.441 62.538 63.100 -0.202 0.000 0.788 235 P CB 0.911 32.458 31.700 -0.255 0.000 1.114 236 E N 0.782 120.911 120.200 -0.118 0.000 2.077 236 E HA -0.201 4.150 4.350 0.001 0.000 0.193 236 E C 1.445 177.985 176.600 -0.101 0.000 0.989 236 E CA 1.587 57.934 56.400 -0.088 0.000 0.800 236 E CB -0.388 29.276 29.700 -0.059 0.000 0.746 236 E HN 0.468 nan 8.360 nan 0.000 0.452 237 N N 0.279 118.907 118.700 -0.120 0.000 2.381 237 N HA -0.099 4.642 4.740 0.001 0.000 0.182 237 N C 0.586 176.020 175.510 -0.128 0.000 1.025 237 N CA 0.459 53.445 53.050 -0.106 0.000 0.888 237 N CB -0.419 38.015 38.487 -0.089 0.000 0.965 237 N HN -0.100 nan 8.380 nan 0.000 0.438 238 V N 1.918 121.705 119.914 -0.212 0.000 2.299 238 V HA 0.158 4.279 4.120 0.001 0.000 0.255 238 V C 0.251 176.280 176.094 -0.109 0.000 1.100 238 V CA -0.584 61.590 62.300 -0.211 0.000 0.938 238 V CB -0.246 31.294 31.823 -0.471 0.000 1.139 238 V HN 0.175 nan 8.190 nan 0.000 0.490 239 K N 3.845 124.197 120.400 -0.079 0.000 2.098 239 K HA 0.581 4.902 4.320 0.001 0.000 0.258 239 K C -0.753 175.768 176.600 -0.132 0.000 0.973 239 K CA -0.633 55.566 56.287 -0.147 0.000 0.898 239 K CB 2.072 34.388 32.500 -0.307 0.000 1.057 239 K HN 0.401 nan 8.250 nan 0.000 0.447 240 F N 1.815 121.593 119.950 -0.286 0.000 2.450 240 F HA 0.394 4.922 4.527 0.001 0.000 0.332 240 F C -1.202 174.377 175.800 -0.368 0.000 1.093 240 F CA -0.740 57.156 58.000 -0.174 0.000 1.003 240 F CB 0.807 39.804 39.000 -0.005 0.000 1.151 240 F HN 0.375 nan 8.300 nan 0.000 0.474 241 Y N 4.734 124.441 120.300 -0.987 0.000 2.446 241 Y HA 0.473 5.023 4.550 0.001 0.000 0.345 241 Y C -1.438 173.931 175.900 -0.885 0.000 0.984 241 Y CA -0.897 56.783 58.100 -0.700 0.000 1.058 241 Y CB 1.787 40.019 38.460 -0.379 0.000 1.220 241 Y HN 0.568 nan 8.280 nan 0.000 0.455 242 Y N 2.834 122.942 120.300 -0.320 0.000 2.354 242 Y HA 0.304 4.854 4.550 0.001 0.000 0.330 242 Y C -0.027 175.841 175.900 -0.053 0.000 1.011 242 Y CA -1.214 56.782 58.100 -0.174 0.000 1.099 242 Y CB 1.110 39.557 38.460 -0.021 0.000 1.179 242 Y HN 0.798 nan 8.280 nan 0.000 0.442 243 D N 4.317 124.376 120.400 -0.568 0.000 3.012 243 D HA -0.206 4.435 4.640 0.001 0.000 0.222 243 D C 1.123 177.329 176.300 -0.158 0.000 1.167 243 D CA 2.306 56.090 54.000 -0.360 0.000 0.854 243 D CB -1.081 39.553 40.800 -0.277 0.000 1.107 243 D HN 1.392 nan 8.370 nan 0.000 0.421 244 G N -0.816 107.905 108.800 -0.132 0.000 2.217 244 G HA2 -0.338 3.623 3.960 0.001 0.000 0.246 244 G HA3 -0.338 3.623 3.960 0.001 0.000 0.246 244 G C 0.341 175.269 174.900 0.047 0.000 0.990 244 G CA 0.694 45.729 45.100 -0.107 0.000 0.627 244 G HN 0.496 nan 8.290 nan 0.000 0.522 245 K N 0.545 121.015 120.400 0.117 0.000 2.110 245 K HA 0.619 4.940 4.320 0.001 0.000 0.263 245 K C 0.597 177.314 176.600 0.194 0.000 0.975 245 K CA -0.793 55.596 56.287 0.170 0.000 0.895 245 K CB 2.469 35.031 32.500 0.103 0.000 1.060 245 K HN 0.058 nan 8.250 nan 0.000 0.448 246 V N 3.287 123.264 119.914 0.106 0.000 2.763 246 V HA 0.089 4.210 4.120 0.001 0.000 0.306 246 V C 0.112 176.187 176.094 -0.031 0.000 1.059 246 V CA 0.224 62.444 62.300 -0.133 0.000 1.138 246 V CB 0.433 32.184 31.823 -0.119 0.000 0.940 246 V HN 0.802 nan 8.190 nan 0.000 0.489 247 M N 4.666 124.256 119.600 -0.018 0.000 2.234 247 M HA 0.393 4.873 4.480 0.001 0.000 0.267 247 M C -1.035 175.354 176.300 0.148 0.000 1.022 247 M CA -0.501 54.863 55.300 0.105 0.000 0.993 247 M CB 1.378 34.104 32.600 0.209 0.000 1.836 247 M HN 0.547 nan 8.290 nan 0.000 0.479 248 K N 5.086 125.528 120.400 0.070 0.000 2.312 248 K HA 0.483 4.804 4.320 0.001 0.000 0.287 248 K C -1.002 175.627 176.600 0.048 0.000 1.062 248 K CA -0.257 56.064 56.287 0.056 0.000 0.934 248 K CB 0.943 33.456 32.500 0.021 0.000 1.027 248 K HN 0.664 nan 8.250 nan 0.000 0.478 249 L N 2.071 123.320 121.223 0.044 0.000 2.357 249 L HA 0.182 4.522 4.340 0.001 0.000 0.273 249 L C 0.790 177.664 176.870 0.007 0.000 1.080 249 L CA -0.585 54.254 54.840 -0.002 0.000 0.803 249 L CB 1.458 43.492 42.059 -0.041 0.000 1.174 249 L HN 0.688 nan 8.230 nan 0.000 0.443 250 S N 1.215 116.904 115.700 -0.017 0.000 2.572 250 S HA 0.159 4.630 4.470 0.001 0.000 0.279 250 S C -1.876 172.733 174.600 0.016 0.000 1.341 250 S CA -0.994 57.202 58.200 -0.008 0.000 1.043 250 S CB 0.834 64.012 63.200 -0.037 0.000 0.887 250 S HN 0.428 nan 8.310 nan 0.000 0.516 251 P HA -0.184 nan 4.420 nan 0.000 0.218 251 P C 1.411 178.706 177.300 -0.009 0.000 1.154 251 P CA 1.507 64.654 63.100 0.078 0.000 0.872 251 P CB 0.086 31.841 31.700 0.091 0.000 0.790 252 K N -0.927 119.457 120.400 -0.028 0.000 2.025 252 K HA -0.091 4.230 4.320 0.001 0.000 0.207 252 K C 2.061 178.630 176.600 -0.051 0.000 1.049 252 K CA 1.470 57.722 56.287 -0.058 0.000 0.933 252 K CB -0.553 31.924 32.500 -0.038 0.000 0.714 252 K HN -0.011 nan 8.250 nan 0.000 0.438 253 A N 0.960 123.778 122.820 -0.003 0.000 1.930 253 A HA -0.185 4.136 4.320 0.001 0.000 0.217 253 A C 1.930 179.638 177.584 0.206 0.000 1.175 253 A CA 1.544 53.660 52.037 0.132 0.000 0.627 253 A CB -0.425 18.564 19.000 -0.018 0.000 0.815 253 A HN 0.464 nan 8.150 nan 0.000 0.443 254 E N -0.451 119.775 120.200 0.043 0.000 2.204 254 E HA -0.209 4.142 4.350 0.001 0.000 0.194 254 E C 1.949 178.451 176.600 -0.163 0.000 0.989 254 E CA 1.118 57.533 56.400 0.025 0.000 0.824 254 E CB -0.063 29.702 29.700 0.108 0.000 0.756 254 E HN 0.778 nan 8.360 nan 0.000 0.477 255 E N -0.285 119.637 120.200 -0.463 0.000 2.072 255 E HA -0.130 4.221 4.350 0.001 0.000 0.190 255 E C 1.992 177.984 176.600 -1.014 0.000 0.982 255 E CA 1.014 56.799 56.400 -1.026 0.000 0.803 255 E CB 0.293 29.357 29.700 -1.061 0.000 0.755 255 E HN 0.130 nan 8.360 nan 0.000 0.453 256 V N 1.130 120.727 119.914 -0.529 0.000 2.548 256 V HA -0.176 3.944 4.120 0.001 0.000 0.249 256 V C 2.387 178.281 176.094 -0.332 0.000 1.055 256 V CA 1.534 63.613 62.300 -0.368 0.000 1.065 256 V CB -0.558 31.245 31.823 -0.033 0.000 0.681 256 V HN 0.378 nan 8.190 nan 0.000 0.462 257 A N 1.068 123.703 122.820 -0.309 0.000 1.969 257 A HA -0.205 4.116 4.320 0.001 0.000 0.218 257 A C 2.495 180.052 177.584 -0.045 0.000 1.169 257 A CA 2.273 54.198 52.037 -0.188 0.000 0.635 257 A CB -0.874 18.148 19.000 0.037 0.000 0.810 257 A HN 0.641 nan 8.150 nan 0.000 0.445 258 T N -3.051 111.426 114.554 -0.128 0.000 2.867 258 T HA -0.104 4.247 4.350 0.001 0.000 0.268 258 T C 1.532 176.194 174.700 -0.064 0.000 1.057 258 T CA 1.321 63.424 62.100 0.005 0.000 1.136 258 T CB -0.571 68.299 68.868 0.003 0.000 0.874 258 T HN 0.220 nan 8.240 nan 0.000 0.466 259 F N 0.662 120.581 119.950 -0.052 0.000 2.171 259 F HA 0.204 4.732 4.527 0.001 0.000 0.300 259 F C 2.049 177.779 175.800 -0.118 0.000 1.090 259 F CA -0.557 57.397 58.000 -0.077 0.000 1.293 259 F CB -1.350 37.645 39.000 -0.009 0.000 1.013 259 F HN 0.163 nan 8.300 nan 0.000 0.486 260 F N 0.673 120.473 119.950 -0.249 0.000 2.163 260 F HA 0.013 4.540 4.527 0.000 0.000 0.297 260 F C 2.387 177.930 175.800 -0.429 0.000 1.094 260 F CA 1.085 58.728 58.000 -0.595 0.000 1.290 260 F CB -0.654 37.498 39.000 -1.414 0.000 1.017 260 F HN -0.078 nan 8.300 nan 0.000 0.483 261 A N 0.186 122.906 122.820 -0.166 0.000 1.908 261 A HA -0.247 4.074 4.320 0.001 0.000 0.218 261 A C 2.211 179.805 177.584 0.016 0.000 1.181 261 A CA 2.005 54.059 52.037 0.029 0.000 0.627 261 A CB -0.697 18.523 19.000 0.367 0.000 0.818 261 A HN 0.448 nan 8.150 nan 0.000 0.445 262 K N -1.233 119.152 120.400 -0.025 0.000 2.217 262 K HA 0.079 4.399 4.320 0.001 0.000 0.202 262 K C 1.530 178.080 176.600 -0.083 0.000 1.051 262 K CA 1.270 57.525 56.287 -0.054 0.000 0.952 262 K CB -0.126 32.295 32.500 -0.130 0.000 0.736 262 K HN 0.524 nan 8.250 nan 0.000 0.453 263 M N 0.138 119.644 119.600 -0.156 0.000 2.428 263 M HA 0.046 4.526 4.480 0.001 0.000 0.239 263 M C 1.376 177.427 176.300 -0.414 0.000 1.121 263 M CA 0.026 55.226 55.300 -0.166 0.000 1.019 263 M CB 0.250 32.807 32.600 -0.073 0.000 1.485 263 M HN 0.022 nan 8.290 nan 0.000 0.484 264 L N 1.234 122.187 121.223 -0.449 0.000 2.197 264 L HA -0.257 4.083 4.340 0.001 0.000 0.215 264 L C 1.577 178.231 176.870 -0.360 0.000 1.095 264 L CA 1.862 56.431 54.840 -0.451 0.000 0.764 264 L CB -0.402 41.508 42.059 -0.247 0.000 0.897 264 L HN 0.243 nan 8.230 nan 0.000 0.436 265 D N -2.033 118.150 120.400 -0.361 0.000 2.224 265 D HA -0.063 4.577 4.640 0.001 0.000 0.205 265 D C 0.561 176.575 176.300 -0.476 0.000 0.965 265 D CA 0.598 54.370 54.000 -0.380 0.000 0.852 265 D CB -0.187 40.372 40.800 -0.401 0.000 0.947 265 D HN 0.466 nan 8.370 nan 0.000 0.494 266 H N 0.279 119.040 119.070 -0.514 0.000 2.615 266 H HA 0.126 4.683 4.556 0.001 0.000 0.363 266 H C 1.157 176.092 175.328 -0.655 0.000 1.148 266 H CA -0.026 55.610 56.048 -0.687 0.000 1.401 266 H CB 1.095 30.096 29.762 -1.270 0.000 1.461 266 H HN -0.073 nan 8.280 nan 0.000 0.588 267 E N 1.518 121.527 120.200 -0.319 0.000 2.347 267 E HA -0.171 4.179 4.350 0.001 0.000 0.196 267 E C 0.976 177.455 176.600 -0.201 0.000 1.008 267 E CA 0.586 56.860 56.400 -0.210 0.000 0.852 267 E CB 0.053 29.697 29.700 -0.092 0.000 0.783 267 E HN 0.701 nan 8.360 nan 0.000 0.505 268 Y N -0.237 119.922 120.300 -0.234 0.000 2.439 268 Y HA -0.031 4.520 4.550 0.002 0.000 0.292 268 Y C 2.208 177.734 175.900 -0.624 0.000 1.130 268 Y CA 1.131 59.012 58.100 -0.365 0.000 1.254 268 Y CB -1.293 36.924 38.460 -0.406 0.000 1.000 268 Y HN -0.115 nan 8.280 nan 0.000 0.554 269 T N -2.523 111.665 114.554 -0.610 0.000 3.227 269 T HA -0.026 4.324 4.350 0.001 0.000 0.257 269 T C 1.138 175.815 174.700 -0.038 0.000 1.162 269 T CA 0.862 62.645 62.100 -0.528 0.000 1.051 269 T CB -0.912 67.479 68.868 -0.795 0.000 0.953 269 T HN 0.592 nan 8.240 nan 0.000 0.535 270 T N -2.408 112.133 114.554 -0.022 0.000 3.040 270 T HA 0.348 4.699 4.350 0.001 0.000 0.266 270 T C 0.336 175.113 174.700 0.128 0.000 1.005 270 T CA -0.664 61.482 62.100 0.077 0.000 0.906 270 T CB 0.031 68.910 68.868 0.020 0.000 1.082 270 T HN 0.281 nan 8.240 nan 0.000 0.531 271 K N 1.699 122.198 120.400 0.164 0.000 2.174 271 K HA 0.299 4.620 4.320 0.001 0.000 0.275 271 K C 0.926 177.677 176.600 0.252 0.000 1.015 271 K CA -0.681 55.723 56.287 0.195 0.000 0.933 271 K CB 1.135 33.754 32.500 0.199 0.000 1.025 271 K HN -0.049 nan 8.250 nan 0.000 0.463 272 E N 1.955 122.271 120.200 0.192 0.000 2.048 272 E HA -0.244 4.107 4.350 0.001 0.000 0.202 272 E C 1.768 178.494 176.600 0.208 0.000 1.021 272 E CA 1.808 58.317 56.400 0.182 0.000 0.825 272 E CB -0.084 29.696 29.700 0.133 0.000 0.756 272 E HN 0.563 nan 8.360 nan 0.000 0.454 273 I N 0.055 120.746 120.570 0.202 0.000 2.179 273 I HA -0.266 3.905 4.170 0.001 0.000 0.242 273 I C 2.430 178.684 176.117 0.228 0.000 1.088 273 I CA 0.957 62.371 61.300 0.189 0.000 1.357 273 I CB -0.353 37.746 38.000 0.164 0.000 1.051 273 I HN 0.017 nan 8.210 nan 0.000 0.409 274 F N 1.847 121.900 119.950 0.171 0.000 2.069 274 F HA -0.233 4.294 4.527 0.001 0.000 0.298 274 F C 2.759 178.744 175.800 0.309 0.000 1.113 274 F CA 1.743 59.872 58.000 0.215 0.000 1.214 274 F CB -0.194 38.941 39.000 0.224 0.000 0.978 274 F HN -0.163 nan 8.300 nan 0.000 0.474 275 R N 0.061 120.885 120.500 0.540 0.000 2.092 275 R HA -0.171 4.169 4.340 0.001 0.000 0.231 275 R C 2.285 178.809 176.300 0.373 0.000 1.119 275 R CA 1.628 58.025 56.100 0.495 0.000 0.970 275 R CB -0.401 30.152 30.300 0.421 0.000 0.864 275 R HN 0.284 nan 8.270 nan 0.000 0.440 276 K N 1.056 121.621 120.400 0.274 0.000 2.001 276 K HA -0.129 4.192 4.320 0.001 0.000 0.208 276 K C 1.551 178.263 176.600 0.187 0.000 1.048 276 K CA 1.815 58.236 56.287 0.225 0.000 0.932 276 K CB -0.060 32.540 32.500 0.166 0.000 0.715 276 K HN 0.184 nan 8.250 nan 0.000 0.437 277 N N -0.464 118.310 118.700 0.123 0.000 2.084 277 N HA -0.166 4.575 4.740 0.001 0.000 0.190 277 N C 1.730 177.252 175.510 0.021 0.000 1.030 277 N CA 1.254 54.329 53.050 0.041 0.000 0.849 277 N CB -0.230 38.243 38.487 -0.023 0.000 1.012 277 N HN 0.128 nan 8.380 nan 0.000 0.423 278 F N 1.387 121.288 119.950 -0.081 0.000 2.069 278 F HA -0.213 4.314 4.527 0.001 0.000 0.298 278 F C 2.033 177.891 175.800 0.096 0.000 1.113 278 F CA 1.330 59.292 58.000 -0.063 0.000 1.214 278 F CB -0.646 38.300 39.000 -0.090 0.000 0.978 278 F HN -0.029 nan 8.300 nan 0.000 0.474 279 F N 1.368 121.234 119.950 -0.139 0.000 2.134 279 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 279 F C 2.555 178.311 175.800 -0.073 0.000 1.097 279 F CA 2.176 60.135 58.000 -0.069 0.000 1.264 279 F CB -0.717 38.372 39.000 0.149 0.000 1.001 279 F HN 0.011 nan 8.300 nan 0.000 0.479 280 K N -0.054 120.290 120.400 -0.094 0.000 2.057 280 K HA -0.194 4.127 4.320 0.001 0.000 0.207 280 K C 1.656 178.126 176.600 -0.216 0.000 1.049 280 K CA 1.941 58.143 56.287 -0.141 0.000 0.931 280 K CB -0.292 32.197 32.500 -0.019 0.000 0.714 280 K HN 0.174 nan 8.250 nan 0.000 0.440 281 D N -0.664 119.618 120.400 -0.196 0.000 2.277 281 D HA -0.128 4.513 4.640 0.001 0.000 0.208 281 D C 1.378 177.564 176.300 -0.190 0.000 0.962 281 D CA 0.506 54.404 54.000 -0.170 0.000 0.865 281 D CB -0.081 40.649 40.800 -0.117 0.000 0.939 281 D HN 0.386 nan 8.370 nan 0.000 0.510 282 W N 2.107 123.046 121.300 -0.603 0.000 2.518 282 W HA 0.021 4.681 4.660 -0.000 0.000 0.273 282 W C 1.848 178.058 176.519 -0.514 0.000 1.247 282 W CA 0.340 57.311 57.345 -0.623 0.000 1.288 282 W CB 0.009 28.908 29.460 -0.935 0.000 1.107 282 W HN -0.206 nan 8.180 nan 0.000 0.586 283 R N 0.614 120.797 120.500 -0.529 0.000 2.096 283 R HA -0.109 4.232 4.340 0.001 0.000 0.235 283 R C 1.955 178.055 176.300 -0.334 0.000 1.127 283 R CA 1.469 57.243 56.100 -0.543 0.000 0.968 283 R CB -0.696 29.303 30.300 -0.501 0.000 0.861 283 R HN 0.285 nan 8.270 nan 0.000 0.440 284 K N 0.481 120.740 120.400 -0.236 0.000 2.097 284 K HA -0.133 4.188 4.320 0.001 0.000 0.206 284 K C 1.479 177.997 176.600 -0.136 0.000 1.049 284 K CA 1.101 57.294 56.287 -0.155 0.000 0.933 284 K CB -0.002 32.431 32.500 -0.111 0.000 0.717 284 K HN -0.026 nan 8.250 nan 0.000 0.442 285 E N 0.142 120.263 120.200 -0.132 0.000 2.494 285 E HA 0.121 4.471 4.350 0.001 0.000 0.193 285 E C -0.008 176.509 176.600 -0.137 0.000 1.074 285 E CA 0.327 56.673 56.400 -0.089 0.000 0.867 285 E CB 0.077 29.773 29.700 -0.007 0.000 0.924 285 E HN 0.219 nan 8.360 nan 0.000 0.502 286 M N -0.229 119.234 119.600 -0.228 0.000 2.528 286 M HA 0.256 4.737 4.480 0.001 0.000 0.318 286 M C 0.383 176.569 176.300 -0.190 0.000 1.195 286 M CA -0.653 54.485 55.300 -0.270 0.000 1.000 286 M CB 1.657 34.001 32.600 -0.427 0.000 1.615 286 M HN -0.081 nan 8.290 nan 0.000 0.469 287 T N -2.043 112.411 114.554 -0.167 0.000 2.849 287 T HA 0.254 4.605 4.350 0.001 0.000 0.284 287 T C 0.549 175.170 174.700 -0.132 0.000 1.004 287 T CA -0.661 61.365 62.100 -0.123 0.000 1.021 287 T CB 0.416 69.226 68.868 -0.097 0.000 1.013 287 T HN 0.676 nan 8.240 nan 0.000 0.527 288 N N 0.406 119.045 118.700 -0.102 0.000 2.348 288 N HA -0.086 4.654 4.740 0.001 0.000 0.185 288 N C 1.589 177.042 175.510 -0.094 0.000 1.019 288 N CA 1.099 54.092 53.050 -0.094 0.000 0.880 288 N CB -0.149 38.296 38.487 -0.070 0.000 0.965 288 N HN 0.721 nan 8.380 nan 0.000 0.437 289 E N 0.634 120.779 120.200 -0.092 0.000 2.112 289 E HA -0.076 4.275 4.350 0.001 0.000 0.190 289 E C 1.467 177.998 176.600 -0.115 0.000 0.979 289 E CA 0.781 57.130 56.400 -0.085 0.000 0.814 289 E CB 0.036 29.695 29.700 -0.068 0.000 0.762 289 E HN 0.414 nan 8.360 nan 0.000 0.460 290 E N 0.687 120.797 120.200 -0.150 0.000 2.152 290 E HA -0.069 4.282 4.350 0.001 0.000 0.192 290 E C 1.732 178.178 176.600 -0.257 0.000 0.983 290 E CA 0.574 56.845 56.400 -0.214 0.000 0.818 290 E CB 0.063 29.610 29.700 -0.254 0.000 0.758 290 E HN 0.096 nan 8.360 nan 0.000 0.467 291 K N 0.606 120.874 120.400 -0.221 0.000 2.147 291 K HA -0.079 4.241 4.320 0.001 0.000 0.205 291 K C 1.555 178.069 176.600 -0.143 0.000 1.049 291 K CA 0.804 56.968 56.287 -0.205 0.000 0.936 291 K CB 0.065 32.464 32.500 -0.168 0.000 0.722 291 K HN 0.031 nan 8.250 nan 0.000 0.446 292 N N 0.436 119.063 118.700 -0.122 0.000 2.416 292 N HA 0.008 4.749 4.740 0.001 0.000 0.177 292 N C 1.580 177.037 175.510 -0.088 0.000 1.036 292 N CA 0.771 53.771 53.050 -0.083 0.000 0.901 292 N CB 0.234 38.683 38.487 -0.063 0.000 0.976 292 N HN 0.208 nan 8.380 nan 0.000 0.444 293 I N 0.265 120.742 120.570 -0.155 0.000 2.729 293 I HA 0.080 4.251 4.170 0.001 0.000 0.256 293 I C 0.342 176.208 176.117 -0.419 0.000 1.115 293 I CA 0.333 61.506 61.300 -0.212 0.000 1.446 293 I CB 0.288 38.155 38.000 -0.223 0.000 1.176 293 I HN -0.143 nan 8.210 nan 0.000 0.446 294 I N 2.361 122.633 120.570 -0.498 0.000 2.293 294 I HA -0.012 4.159 4.170 0.001 0.000 0.299 294 I C 1.475 177.600 176.117 0.014 0.000 1.153 294 I CA 0.019 61.023 61.300 -0.493 0.000 1.302 294 I CB 0.367 38.092 38.000 -0.458 0.000 1.460 294 I HN 0.266 nan 8.210 nan 0.000 0.552 295 T N 1.354 115.989 114.554 0.135 0.000 3.044 295 T HA 0.080 4.431 4.350 0.001 0.000 0.255 295 T C 0.534 175.310 174.700 0.128 0.000 1.073 295 T CA 0.180 62.397 62.100 0.195 0.000 1.125 295 T CB -0.229 68.723 68.868 0.139 0.000 0.908 295 T HN 0.675 nan 8.240 nan 0.000 0.480 296 N N -0.769 117.911 118.700 -0.033 0.000 2.525 296 N HA 0.487 5.228 4.740 0.001 0.000 0.270 296 N C 0.100 175.316 175.510 -0.490 0.000 1.321 296 N CA -1.016 51.714 53.050 -0.533 0.000 0.797 296 N CB 1.214 39.587 38.487 -0.190 0.000 1.529 296 N HN -0.067 nan 8.380 nan 0.000 0.491 297 L N 0.395 121.244 121.223 -0.624 0.000 2.270 297 L HA 0.289 4.630 4.340 0.001 0.000 0.210 297 L C 1.365 178.362 176.870 0.212 0.000 1.104 297 L CA 1.516 56.373 54.840 0.028 0.000 0.804 297 L CB -0.725 41.403 42.059 0.115 0.000 0.937 297 L HN 0.772 nan 8.230 nan 0.000 0.450 298 S N -0.713 115.036 115.700 0.080 0.000 2.453 298 S HA -0.096 4.374 4.470 0.001 0.000 0.231 298 S C 1.784 176.408 174.600 0.040 0.000 1.005 298 S CA 0.766 59.023 58.200 0.094 0.000 0.949 298 S CB -0.120 63.109 63.200 0.048 0.000 0.774 298 S HN 0.263 nan 8.310 nan 0.000 0.510 299 K N 0.616 121.002 120.400 -0.023 0.000 2.444 299 K HA 0.192 4.513 4.320 0.001 0.000 0.193 299 K C -0.346 176.080 176.600 -0.290 0.000 1.024 299 K CA -0.036 56.100 56.287 -0.251 0.000 1.077 299 K CB -0.122 32.077 32.500 -0.502 0.000 0.833 299 K HN 0.283 nan 8.250 nan 0.000 0.517 300 C N 1.323 120.648 119.300 0.043 0.000 2.369 300 C HA 0.298 4.759 4.460 0.001 0.000 0.358 300 C C -0.150 174.747 174.990 -0.156 0.000 1.274 300 C CA -1.257 57.789 59.018 0.047 0.000 1.935 300 C CB 0.355 28.328 27.740 0.388 0.000 2.431 300 C HN 0.356 nan 8.230 nan 0.000 0.545 301 D N 0.956 121.119 120.400 -0.396 0.000 2.414 301 D HA 0.429 5.070 4.640 0.001 0.000 0.232 301 D C -0.103 176.116 176.300 -0.135 0.000 1.070 301 D CA -0.470 53.428 54.000 -0.170 0.000 0.839 301 D CB 0.373 41.102 40.800 -0.118 0.000 1.079 301 D HN 0.457 nan 8.370 nan 0.000 0.521 302 F N 0.930 121.073 119.950 0.322 0.000 2.749 302 F HA 0.038 4.566 4.527 0.001 0.000 0.300 302 F C 2.583 178.553 175.800 0.282 0.000 1.103 302 F CA 0.238 58.481 58.000 0.404 0.000 1.342 302 F CB -0.168 39.096 39.000 0.440 0.000 1.098 302 F HN 0.385 nan 8.300 nan 0.000 0.586 303 T N -1.510 113.260 114.554 0.361 0.000 2.718 303 T HA -0.381 3.970 4.350 0.001 0.000 0.266 303 T C 1.850 176.675 174.700 0.209 0.000 1.033 303 T CA 2.001 64.240 62.100 0.232 0.000 1.151 303 T CB -0.510 68.441 68.868 0.138 0.000 0.853 303 T HN 0.412 nan 8.240 nan 0.000 0.466 304 Q N -0.122 119.818 119.800 0.233 0.000 2.172 304 Q HA 0.110 4.451 4.340 0.001 0.000 0.200 304 Q C 2.437 178.541 176.000 0.174 0.000 0.964 304 Q CA 1.008 56.927 55.803 0.193 0.000 0.855 304 Q CB -0.166 28.706 28.738 0.223 0.000 0.918 304 Q HN 0.643 nan 8.270 nan 0.000 0.444 305 M N -1.013 118.735 119.600 0.248 0.000 2.156 305 M HA -0.133 4.348 4.480 0.001 0.000 0.264 305 M C 2.396 178.836 176.300 0.233 0.000 1.067 305 M CA 1.025 56.458 55.300 0.222 0.000 1.131 305 M CB -0.164 32.697 32.600 0.435 0.000 1.368 305 M HN 0.081 nan 8.290 nan 0.000 0.416 306 S N 0.190 116.078 115.700 0.314 0.000 2.368 306 S HA -0.194 4.276 4.470 0.001 0.000 0.225 306 S C 1.848 176.562 174.600 0.190 0.000 1.030 306 S CA 1.481 59.851 58.200 0.283 0.000 0.999 306 S CB -0.124 63.196 63.200 0.200 0.000 0.844 306 S HN 0.482 nan 8.310 nan 0.000 0.459 307 Q N -1.121 118.765 119.800 0.143 0.000 2.124 307 Q HA -0.144 4.196 4.340 0.001 0.000 0.202 307 Q C 1.874 177.928 176.000 0.091 0.000 0.977 307 Q CA 1.818 57.681 55.803 0.101 0.000 0.850 307 Q CB -0.303 28.491 28.738 0.093 0.000 0.901 307 Q HN 0.836 nan 8.270 nan 0.000 0.429 308 Y N -0.326 119.920 120.300 -0.091 0.000 2.242 308 Y HA -0.225 4.326 4.550 0.001 0.000 0.291 308 Y C 1.468 177.266 175.900 -0.170 0.000 1.137 308 Y CA 1.082 59.063 58.100 -0.199 0.000 1.181 308 Y CB 0.067 38.298 38.460 -0.382 0.000 0.989 308 Y HN 0.004 nan 8.280 nan 0.000 0.527 309 F N 0.686 120.606 119.950 -0.050 0.000 2.407 309 F HA -0.047 4.480 4.527 0.001 0.000 0.299 309 F C 2.065 177.795 175.800 -0.116 0.000 1.097 309 F CA 1.123 59.038 58.000 -0.143 0.000 1.422 309 F CB -0.431 38.565 39.000 -0.007 0.000 1.067 309 F HN -0.023 nan 8.300 nan 0.000 0.539 310 K N -0.184 120.269 120.400 0.087 0.000 2.116 310 K HA 0.063 4.384 4.320 0.001 0.000 0.203 310 K C 2.312 178.907 176.600 -0.008 0.000 1.052 310 K CA 0.897 57.205 56.287 0.036 0.000 0.952 310 K CB -0.314 32.205 32.500 0.031 0.000 0.729 310 K HN 0.158 nan 8.250 nan 0.000 0.446 311 A N 1.300 124.099 122.820 -0.036 0.000 1.969 311 A HA -0.164 4.157 4.320 0.001 0.000 0.218 311 A C 2.022 179.550 177.584 -0.093 0.000 1.169 311 A CA 1.202 53.211 52.037 -0.047 0.000 0.635 311 A CB -0.209 18.784 19.000 -0.011 0.000 0.810 311 A HN 0.166 nan 8.150 nan 0.000 0.445 312 Q N -0.641 119.046 119.800 -0.187 0.000 2.172 312 Q HA -0.076 4.265 4.340 0.001 0.000 0.200 312 Q C 2.061 178.023 176.000 -0.064 0.000 0.964 312 Q CA 1.811 57.510 55.803 -0.173 0.000 0.855 312 Q CB -0.655 27.921 28.738 -0.270 0.000 0.918 312 Q HN 0.666 nan 8.270 nan 0.000 0.444 313 T N 1.301 115.834 114.554 -0.035 0.000 2.857 313 T HA -0.070 4.280 4.350 0.001 0.000 0.266 313 T C 1.535 176.227 174.700 -0.012 0.000 1.048 313 T CA 0.793 62.886 62.100 -0.012 0.000 1.139 313 T CB 0.074 68.942 68.868 -0.001 0.000 0.874 313 T HN 0.211 nan 8.240 nan 0.000 0.455 314 E N 1.144 121.335 120.200 -0.015 0.000 2.208 314 E HA 0.060 4.411 4.350 0.001 0.000 0.193 314 E C 2.273 178.869 176.600 -0.007 0.000 0.988 314 E CA 0.738 57.133 56.400 -0.009 0.000 0.828 314 E CB -0.130 29.566 29.700 -0.007 0.000 0.763 314 E HN 0.492 nan 8.360 nan 0.000 0.478 315 A N 0.569 123.381 122.820 -0.013 0.000 2.132 315 A HA 0.027 4.348 4.320 0.001 0.000 0.213 315 A C 2.005 179.587 177.584 -0.003 0.000 1.154 315 A CA 0.174 52.206 52.037 -0.007 0.000 0.753 315 A CB -0.040 18.954 19.000 -0.010 0.000 0.826 315 A HN 0.001 nan 8.150 nan 0.000 0.469 316 R N 0.245 120.741 120.500 -0.006 0.000 2.153 316 R HA -0.048 4.293 4.340 0.001 0.000 0.218 316 R C 1.605 177.907 176.300 0.004 0.000 1.072 316 R CA 1.373 57.473 56.100 0.000 0.000 0.990 316 R CB -0.047 30.253 30.300 -0.001 0.000 0.889 316 R HN 0.684 nan 8.270 nan 0.000 0.452 317 K N -0.390 120.012 120.400 0.002 0.000 2.404 317 K HA 0.060 4.381 4.320 0.001 0.000 0.194 317 K C 0.747 177.350 176.600 0.005 0.000 1.023 317 K CA 0.316 56.605 56.287 0.004 0.000 1.094 317 K CB 0.587 33.089 32.500 0.002 0.000 0.841 317 K HN -0.069 nan 8.250 nan 0.000 0.523 318 Q N 0.774 120.577 119.800 0.006 0.000 2.198 318 Q HA 0.270 4.611 4.340 0.001 0.000 0.209 318 Q C 0.138 176.143 176.000 0.009 0.000 0.848 318 Q CA 0.086 55.893 55.803 0.007 0.000 0.974 318 Q CB 0.316 29.058 28.738 0.007 0.000 1.115 318 Q HN 0.409 nan 8.270 nan 0.000 0.494 319 M N 1.123 120.729 119.600 0.010 0.000 2.232 319 M HA 0.047 4.528 4.480 0.001 0.000 0.321 319 M C 0.975 177.283 176.300 0.013 0.000 1.101 319 M CA 0.173 55.480 55.300 0.013 0.000 1.181 319 M CB 0.621 33.229 32.600 0.014 0.000 1.432 319 M HN 0.024 nan 8.290 nan 0.000 0.457 320 S N 1.421 117.129 115.700 0.014 0.000 2.652 320 S HA 0.236 4.706 4.470 0.001 0.000 0.267 320 S C 0.602 175.211 174.600 0.016 0.000 1.201 320 S CA -0.650 57.559 58.200 0.014 0.000 0.996 320 S CB 0.733 63.941 63.200 0.015 0.000 1.054 320 S HN 0.672 nan 8.310 nan 0.000 0.561 321 K N 0.097 120.506 120.400 0.015 0.000 2.432 321 K HA 0.038 4.358 4.320 0.001 0.000 0.196 321 K C 1.026 177.637 176.600 0.018 0.000 1.038 321 K CA 0.799 57.096 56.287 0.017 0.000 0.986 321 K CB -0.111 32.398 32.500 0.016 0.000 0.782 321 K HN 0.556 nan 8.250 nan 0.000 0.485 322 E N 0.292 120.503 120.200 0.018 0.000 2.474 322 E HA -0.027 4.324 4.350 0.001 0.000 0.194 322 E C 1.164 177.777 176.600 0.022 0.000 1.041 322 E CA 0.480 56.892 56.400 0.020 0.000 0.874 322 E CB 0.407 30.118 29.700 0.019 0.000 0.914 322 E HN 0.187 nan 8.360 nan 0.000 0.498 323 E N 0.034 120.246 120.200 0.021 0.000 2.256 323 E HA 0.117 4.468 4.350 0.001 0.000 0.198 323 E C 1.517 178.131 176.600 0.023 0.000 0.908 323 E CA 0.250 56.663 56.400 0.022 0.000 0.915 323 E CB 0.045 29.757 29.700 0.020 0.000 0.890 323 E HN 0.064 nan 8.360 nan 0.000 0.484 324 K N 0.702 121.115 120.400 0.021 0.000 2.148 324 K HA -0.048 4.273 4.320 0.001 0.000 0.204 324 K C 2.072 178.687 176.600 0.025 0.000 1.050 324 K CA 0.592 56.892 56.287 0.021 0.000 0.942 324 K CB 0.073 32.584 32.500 0.019 0.000 0.724 324 K HN -0.054 nan 8.250 nan 0.000 0.446 325 L N 1.102 122.340 121.223 0.025 0.000 2.249 325 L HA -0.016 4.325 4.340 0.001 0.000 0.207 325 L C 2.072 178.961 176.870 0.032 0.000 1.090 325 L CA 1.416 56.273 54.840 0.028 0.000 0.802 325 L CB -0.122 41.953 42.059 0.026 0.000 0.947 325 L HN -0.076 nan 8.230 nan 0.000 0.453 326 K N 0.106 120.524 120.400 0.031 0.000 2.001 326 K HA -0.124 4.197 4.320 0.001 0.000 0.208 326 K C 2.047 178.670 176.600 0.039 0.000 1.048 326 K CA 1.932 58.239 56.287 0.034 0.000 0.932 326 K CB -0.249 32.270 32.500 0.031 0.000 0.715 326 K HN 0.374 nan 8.250 nan 0.000 0.437 327 I N 0.903 121.495 120.570 0.037 0.000 2.361 327 I HA -0.228 3.943 4.170 0.001 0.000 0.251 327 I C 2.006 178.149 176.117 0.045 0.000 1.133 327 I CA 1.019 62.343 61.300 0.040 0.000 1.413 327 I CB -0.094 37.926 38.000 0.033 0.000 1.073 327 I HN 0.026 nan 8.210 nan 0.000 0.424 328 K N 0.718 121.143 120.400 0.042 0.000 2.366 328 K HA -0.065 4.256 4.320 0.001 0.000 0.198 328 K C 1.774 178.408 176.600 0.056 0.000 1.044 328 K CA 0.860 57.175 56.287 0.047 0.000 0.973 328 K CB 0.022 32.546 32.500 0.040 0.000 0.767 328 K HN 0.309 nan 8.250 nan 0.000 0.475 329 E N -0.252 119.981 120.200 0.054 0.000 2.276 329 E HA -0.047 4.303 4.350 0.001 0.000 0.193 329 E C 1.039 177.681 176.600 0.069 0.000 0.983 329 E CA 0.355 56.790 56.400 0.059 0.000 0.861 329 E CB 0.362 30.092 29.700 0.049 0.000 0.817 329 E HN 0.205 nan 8.360 nan 0.000 0.485 330 E N 0.496 120.737 120.200 0.070 0.000 2.299 330 E HA -0.045 4.305 4.350 0.001 0.000 0.193 330 E C 1.183 177.844 176.600 0.103 0.000 0.998 330 E CA 0.425 56.874 56.400 0.082 0.000 0.851 330 E CB -0.185 29.558 29.700 0.072 0.000 0.795 330 E HN 0.314 nan 8.360 nan 0.000 0.492 331 N N 0.755 119.513 118.700 0.097 0.000 2.354 331 N HA -0.073 4.668 4.740 0.001 0.000 0.179 331 N C 1.553 177.151 175.510 0.147 0.000 1.021 331 N CA 0.394 53.514 53.050 0.117 0.000 0.887 331 N CB 0.183 38.722 38.487 0.088 0.000 0.974 331 N HN 0.204 nan 8.380 nan 0.000 0.437 332 E N 1.000 121.274 120.200 0.123 0.000 2.112 332 E HA -0.155 4.196 4.350 0.001 0.000 0.190 332 E C 1.786 178.467 176.600 0.134 0.000 0.979 332 E CA 0.777 57.253 56.400 0.126 0.000 0.814 332 E CB 0.152 29.911 29.700 0.098 0.000 0.762 332 E HN 0.375 nan 8.360 nan 0.000 0.460 333 K N 0.549 121.024 120.400 0.124 0.000 2.288 333 K HA -0.085 4.236 4.320 0.001 0.000 0.201 333 K C 1.891 178.591 176.600 0.166 0.000 1.048 333 K CA 0.696 57.056 56.287 0.121 0.000 0.956 333 K CB 0.070 32.631 32.500 0.102 0.000 0.746 333 K HN 0.002 nan 8.250 nan 0.000 0.461 334 L N 0.923 122.273 121.223 0.212 0.000 2.209 334 L HA 0.063 4.404 4.340 0.001 0.000 0.207 334 L C 1.968 179.011 176.870 0.289 0.000 1.094 334 L CA 0.927 55.958 54.840 0.318 0.000 0.790 334 L CB -0.241 41.999 42.059 0.302 0.000 0.932 334 L HN 0.331 nan 8.230 nan 0.000 0.447 335 L N -0.652 120.710 121.223 0.231 0.000 2.217 335 L HA -0.154 4.186 4.340 0.001 0.000 0.211 335 L C 1.927 178.837 176.870 0.066 0.000 1.107 335 L CA 1.621 56.535 54.840 0.123 0.000 0.783 335 L CB -0.453 41.735 42.059 0.214 0.000 0.919 335 L HN 0.372 nan 8.230 nan 0.000 0.442 336 K N -0.828 119.675 120.400 0.173 0.000 2.356 336 K HA -0.017 4.304 4.320 0.001 0.000 0.195 336 K C 1.630 178.305 176.600 0.125 0.000 1.037 336 K CA 0.266 56.696 56.287 0.238 0.000 1.014 336 K CB 0.433 33.012 32.500 0.133 0.000 0.815 336 K HN 0.300 nan 8.250 nan 0.000 0.507 337 E N -0.624 119.602 120.200 0.043 0.000 2.166 337 E HA 0.003 4.354 4.350 0.001 0.000 0.192 337 E C 0.562 176.970 176.600 -0.321 0.000 0.967 337 E CA 0.718 57.038 56.400 -0.134 0.000 0.840 337 E CB 0.414 30.026 29.700 -0.147 0.000 0.795 337 E HN 0.275 nan 8.360 nan 0.000 0.470 338 Y N -2.141 118.087 120.300 -0.120 0.000 2.471 338 Y HA 0.287 4.837 4.550 0.001 0.000 0.249 338 Y C 1.776 177.282 175.900 -0.658 0.000 1.116 338 Y CA 0.060 58.026 58.100 -0.223 0.000 1.240 338 Y CB 1.148 39.571 38.460 -0.061 0.000 1.251 338 Y HN 0.015 nan 8.280 nan 0.000 0.527 339 G N -0.646 107.675 108.800 -0.800 0.000 2.985 339 G HA2 0.132 4.093 3.960 0.001 0.000 0.209 339 G HA3 0.132 4.093 3.960 0.001 0.000 0.209 339 G C -0.221 174.246 174.900 -0.722 0.000 1.165 339 G CA 0.307 44.726 45.100 -1.135 0.000 0.776 339 G HN 0.096 nan 8.290 nan 0.000 0.541 340 F N -0.608 119.220 119.950 -0.203 0.000 2.577 340 F HA 0.609 5.136 4.527 0.001 0.000 0.318 340 F C 0.235 176.009 175.800 -0.044 0.000 1.065 340 F CA -1.150 56.800 58.000 -0.083 0.000 0.929 340 F CB 2.092 41.057 39.000 -0.059 0.000 1.237 340 F HN 0.074 nan 8.300 nan 0.000 0.468 341 C N 2.632 122.050 119.300 0.197 0.000 3.173 341 C HA 0.801 5.262 4.460 0.001 0.000 0.310 341 C C -1.574 173.491 174.990 0.125 0.000 1.306 341 C CA -0.919 58.174 59.018 0.125 0.000 1.426 341 C CB 1.135 28.906 27.740 0.052 0.000 1.800 341 C HN 0.602 nan 8.230 nan 0.000 0.470 342 I N 3.511 124.144 120.570 0.105 0.000 2.321 342 I HA 0.498 4.669 4.170 0.001 0.000 0.291 342 I C -0.051 176.135 176.117 0.116 0.000 0.998 342 I CA -0.381 61.005 61.300 0.143 0.000 1.227 342 I CB 1.075 39.221 38.000 0.243 0.000 1.368 342 I HN 0.927 nan 8.210 nan 0.000 0.466 343 M N 6.093 125.762 119.600 0.116 0.000 2.124 343 M HA 0.313 4.794 4.480 0.001 0.000 0.280 343 M C -1.454 174.944 176.300 0.163 0.000 0.954 343 M CA -0.200 55.144 55.300 0.072 0.000 0.958 343 M CB 0.801 33.386 32.600 -0.025 0.000 1.611 343 M HN 0.504 nan 8.290 nan 0.000 0.449 344 D N 4.426 124.981 120.400 0.259 0.000 3.617 344 D HA -0.211 4.430 4.640 0.001 0.000 0.226 344 D C 0.187 176.523 176.300 0.061 0.000 1.125 344 D CA 1.908 56.040 54.000 0.220 0.000 1.083 344 D CB -0.849 40.127 40.800 0.293 0.000 0.833 344 D HN 1.085 nan 8.370 nan 0.000 0.399 345 N N -0.606 118.040 118.700 -0.089 0.000 2.809 345 N HA -0.282 4.458 4.740 0.001 0.000 0.244 345 N C -0.048 175.081 175.510 -0.635 0.000 1.018 345 N CA 1.833 54.685 53.050 -0.331 0.000 0.917 345 N CB -0.514 37.777 38.487 -0.326 0.000 1.130 345 N HN 0.673 nan 8.380 nan 0.000 0.591 346 H N -0.598 118.315 119.070 -0.261 0.000 2.928 346 H HA 0.356 4.912 4.556 0.001 0.000 0.371 346 H C -0.603 174.685 175.328 -0.067 0.000 1.186 346 H CA -0.789 55.096 56.048 -0.272 0.000 1.134 346 H CB 1.578 30.997 29.762 -0.571 0.000 1.824 346 H HN -0.043 nan 8.280 nan 0.000 0.554 347 K N 2.188 122.664 120.400 0.127 0.000 2.264 347 K HA 0.226 4.547 4.320 0.001 0.000 0.277 347 K C -0.761 176.005 176.600 0.278 0.000 1.067 347 K CA -0.215 56.167 56.287 0.157 0.000 0.900 347 K CB 0.621 33.158 32.500 0.062 0.000 1.124 347 K HN 0.574 nan 8.250 nan 0.000 0.469 348 E N 3.292 123.662 120.200 0.283 0.000 2.277 348 E HA 0.308 4.659 4.350 0.001 0.000 0.266 348 E C -0.747 175.979 176.600 0.210 0.000 0.901 348 E CA -1.120 55.446 56.400 0.277 0.000 0.782 348 E CB 2.226 32.053 29.700 0.211 0.000 1.228 348 E HN 0.397 nan 8.360 nan 0.000 0.424 349 R N 1.119 121.673 120.500 0.089 0.000 2.641 349 R HA 0.318 4.659 4.340 0.001 0.000 0.269 349 R C -0.121 176.109 176.300 -0.116 0.000 1.074 349 R CA -0.025 55.958 56.100 -0.195 0.000 1.133 349 R CB 0.533 30.700 30.300 -0.222 0.000 1.029 349 R HN 0.403 nan 8.270 nan 0.000 0.488 350 I N 1.927 122.395 120.570 -0.171 0.000 2.437 350 I HA 0.165 4.336 4.170 0.001 0.000 0.298 350 I C 1.052 177.193 176.117 0.041 0.000 0.984 350 I CA -0.289 60.984 61.300 -0.045 0.000 1.214 350 I CB 1.919 39.901 38.000 -0.030 0.000 1.365 350 I HN 0.772 nan 8.210 nan 0.000 0.469 351 A N 5.106 127.960 122.820 0.057 0.000 1.822 351 A HA -0.054 4.267 4.320 0.001 0.000 0.214 351 A C 0.694 178.331 177.584 0.088 0.000 1.245 351 A CA 1.287 53.358 52.037 0.057 0.000 0.608 351 A CB -0.459 18.555 19.000 0.024 0.000 0.896 351 A HN 0.806 nan 8.150 nan 0.000 0.457 352 N N -0.247 118.489 118.700 0.061 0.000 2.976 352 N HA 0.392 5.132 4.740 0.001 0.000 0.255 352 N C 0.259 175.752 175.510 -0.027 0.000 1.312 352 N CA -0.254 52.775 53.050 -0.036 0.000 0.897 352 N CB 0.677 39.140 38.487 -0.040 0.000 1.184 352 N HN 0.492 nan 8.380 nan 0.000 0.497 353 F N -0.046 119.887 119.950 -0.028 0.000 2.293 353 F HA 0.171 4.698 4.527 0.001 0.000 0.300 353 F C 0.423 176.163 175.800 -0.099 0.000 1.086 353 F CA 0.150 58.127 58.000 -0.039 0.000 1.375 353 F CB -0.073 38.923 39.000 -0.006 0.000 1.045 353 F HN -0.139 nan 8.300 nan 0.000 0.516 354 K N 2.681 122.667 120.400 -0.690 0.000 2.292 354 K HA 0.295 4.615 4.320 0.001 0.000 0.290 354 K C -0.108 176.307 176.600 -0.309 0.000 1.083 354 K CA -0.234 55.765 56.287 -0.481 0.000 0.918 354 K CB 0.746 32.933 32.500 -0.522 0.000 1.089 354 K HN 0.244 nan 8.250 nan 0.000 0.473 355 I N 2.614 122.987 120.570 -0.328 0.000 2.692 355 I HA -0.072 4.098 4.170 0.001 0.000 0.284 355 I C 0.899 176.883 176.117 -0.222 0.000 1.159 355 I CA -0.053 61.048 61.300 -0.332 0.000 1.423 355 I CB 0.393 38.013 38.000 -0.633 0.000 1.380 355 I HN 0.463 nan 8.210 nan 0.000 0.580 356 E N 7.889 128.008 120.200 -0.135 0.000 2.414 356 E HA 0.096 4.447 4.350 0.001 0.000 0.263 356 E C -2.060 174.473 176.600 -0.113 0.000 1.000 356 E CA -1.051 55.290 56.400 -0.098 0.000 0.914 356 E CB 0.242 29.918 29.700 -0.040 0.000 0.948 356 E HN 0.247 nan 8.360 nan 0.000 0.444 357 P HA 0.177 nan 4.420 nan 0.000 0.274 357 P C -2.480 174.733 177.300 -0.145 0.000 1.246 357 P CA -1.237 61.809 63.100 -0.090 0.000 0.795 357 P CB 0.032 31.692 31.700 -0.067 0.000 1.006 358 P HA 0.326 nan 4.420 nan 0.000 0.272 358 P C 0.101 176.971 177.300 -0.716 0.000 1.240 358 P CA 0.325 63.277 63.100 -0.246 0.000 0.791 358 P CB 0.616 32.297 31.700 -0.032 0.000 0.978 359 G N -0.096 108.215 108.800 -0.815 0.000 2.348 359 G HA2 0.405 4.365 3.960 0.001 0.000 0.296 359 G HA3 0.405 4.365 3.960 0.001 0.000 0.296 359 G C -1.919 172.680 174.900 -0.501 0.000 1.258 359 G CA -0.785 43.626 45.100 -1.149 0.000 0.868 359 G HN 0.441 nan 8.290 nan 0.000 0.488 360 L N 1.235 122.287 121.223 -0.284 0.000 2.307 360 L HA 0.608 4.949 4.340 0.001 0.000 0.284 360 L C 0.776 177.574 176.870 -0.121 0.000 1.023 360 L CA -0.778 54.006 54.840 -0.093 0.000 0.810 360 L CB 1.792 43.893 42.059 0.069 0.000 1.231 360 L HN 0.540 nan 8.230 nan 0.000 0.423 361 S N 2.146 117.757 115.700 -0.148 0.000 2.562 361 S HA 0.196 4.667 4.470 0.001 0.000 0.281 361 S C 0.731 175.219 174.600 -0.186 0.000 1.333 361 S CA -0.075 58.013 58.200 -0.187 0.000 1.052 361 S CB 0.727 63.800 63.200 -0.211 0.000 0.884 361 S HN 0.700 nan 8.310 nan 0.000 0.506 362 R N 2.785 123.144 120.500 -0.235 0.000 2.437 362 R HA 0.270 4.610 4.340 0.001 0.000 0.184 362 R C 1.183 177.324 176.300 -0.265 0.000 0.850 362 R CA 1.060 57.002 56.100 -0.262 0.000 1.073 362 R CB -0.532 29.532 30.300 -0.393 0.000 1.336 362 R HN 1.027 nan 8.270 nan 0.000 0.640 363 G N 1.876 110.520 108.800 -0.259 0.000 2.645 363 G HA2 -0.295 3.665 3.960 0.001 0.000 0.239 363 G HA3 -0.295 3.665 3.960 0.001 0.000 0.239 363 G C -0.906 173.968 174.900 -0.044 0.000 1.331 363 G CA -0.129 44.862 45.100 -0.182 0.000 0.890 363 G HN 0.357 nan 8.290 nan 0.000 0.572 364 R N 0.228 120.774 120.500 0.077 0.000 2.480 364 R HA 0.585 4.926 4.340 0.001 0.000 0.306 364 R C 0.708 177.061 176.300 0.088 0.000 0.958 364 R CA 0.310 56.443 56.100 0.055 0.000 0.861 364 R CB 1.215 31.540 30.300 0.041 0.000 1.171 364 R HN 2.423 nan 8.270 nan 0.000 0.445 365 G N 2.490 111.325 108.800 0.057 0.000 2.568 365 G HA2 -0.310 3.651 3.960 0.001 0.000 0.222 365 G HA3 -0.310 3.651 3.960 0.001 0.000 0.222 365 G C -0.520 174.428 174.900 0.080 0.000 1.321 365 G CA -0.441 44.695 45.100 0.061 0.000 0.893 365 G HN 0.694 nan 8.290 nan 0.000 0.569 366 N N 0.783 119.525 118.700 0.071 0.000 3.050 366 N HA 0.172 4.913 4.740 0.001 0.000 0.289 366 N C 0.093 175.651 175.510 0.081 0.000 1.209 366 N CA -0.019 53.079 53.050 0.079 0.000 1.154 366 N CB -0.333 38.192 38.487 0.063 0.000 1.444 366 N HN 0.602 nan 8.380 nan 0.000 0.529 367 H N 1.421 120.510 119.070 0.032 0.000 2.690 367 H HA 0.152 4.709 4.556 0.003 0.000 0.314 367 H C -1.535 173.814 175.328 0.035 0.000 1.069 367 H CA -1.575 54.487 56.048 0.025 0.000 1.436 367 H CB 1.506 31.271 29.762 0.005 0.000 1.462 367 H HN 0.383 nan 8.280 nan 0.000 0.511 368 P HA -0.086 nan 4.420 nan 0.000 0.221 368 P C 0.253 177.660 177.300 0.178 0.000 1.150 368 P CA 1.325 64.503 63.100 0.130 0.000 0.800 368 P CB 0.315 32.047 31.700 0.054 0.000 0.787 369 K N -0.530 120.066 120.400 0.326 0.000 2.417 369 K HA 0.174 4.494 4.320 0.001 0.000 0.196 369 K C 0.735 177.327 176.600 -0.013 0.000 1.023 369 K CA -0.172 56.200 56.287 0.141 0.000 1.122 369 K CB -0.372 32.209 32.500 0.135 0.000 0.850 369 K HN 0.286 nan 8.250 nan 0.000 0.521 370 M N -0.780 118.829 119.600 0.015 0.000 2.284 370 M HA 0.138 4.619 4.480 0.001 0.000 0.351 370 M C 0.750 176.918 176.300 -0.221 0.000 1.443 370 M CA 1.207 56.476 55.300 -0.051 0.000 1.031 370 M CB 0.293 32.969 32.600 0.126 0.000 1.893 370 M HN 0.252 nan 8.290 nan 0.000 0.456 371 G N 2.799 111.289 108.800 -0.516 0.000 2.195 371 G HA2 -0.179 3.782 3.960 0.001 0.000 0.224 371 G HA3 -0.179 3.782 3.960 0.001 0.000 0.224 371 G C 0.056 174.758 174.900 -0.331 0.000 0.990 371 G CA -0.079 44.442 45.100 -0.966 0.000 0.639 371 G HN 0.713 nan 8.290 nan 0.000 0.514 372 M N 0.520 120.003 119.600 -0.194 0.000 2.240 372 M HA 0.490 4.971 4.480 0.001 0.000 0.333 372 M C 0.468 176.727 176.300 -0.068 0.000 1.110 372 M CA -0.568 54.674 55.300 -0.097 0.000 1.173 372 M CB 1.015 33.572 32.600 -0.071 0.000 1.458 372 M HN 0.177 nan 8.290 nan 0.000 0.458 373 L N 3.710 124.915 121.223 -0.029 0.000 2.313 373 L HA 0.187 4.528 4.340 0.001 0.000 0.282 373 L C -0.491 176.360 176.870 -0.032 0.000 1.092 373 L CA 0.408 55.249 54.840 0.001 0.000 0.831 373 L CB 0.089 42.170 42.059 0.037 0.000 1.159 373 L HN 0.450 nan 8.230 nan 0.000 0.442 374 K N 6.356 126.712 120.400 -0.074 0.000 2.284 374 K HA 0.249 4.569 4.320 0.001 0.000 0.287 374 K C -0.152 176.416 176.600 -0.053 0.000 1.081 374 K CA -0.468 55.773 56.287 -0.076 0.000 0.910 374 K CB 0.584 33.011 32.500 -0.122 0.000 1.088 374 K HN 0.639 nan 8.250 nan 0.000 0.478 375 R N 2.295 122.787 120.500 -0.014 0.000 2.679 375 R HA 0.143 4.483 4.340 0.001 0.000 0.269 375 R C -0.156 176.139 176.300 -0.008 0.000 1.076 375 R CA -0.572 55.532 56.100 0.006 0.000 1.160 375 R CB 0.734 31.042 30.300 0.014 0.000 1.054 375 R HN 0.465 nan 8.270 nan 0.000 0.507 376 R N 2.760 123.264 120.500 0.007 0.000 2.370 376 R HA 0.088 4.428 4.340 0.001 0.000 0.309 376 R C -0.235 176.051 176.300 -0.024 0.000 1.059 376 R CA -0.506 55.591 56.100 -0.004 0.000 0.981 376 R CB 0.469 30.785 30.300 0.026 0.000 0.972 376 R HN 0.527 nan 8.270 nan 0.000 0.437 377 I N 6.046 126.576 120.570 -0.068 0.000 2.452 377 I HA 0.056 4.227 4.170 0.001 0.000 0.287 377 I C 0.445 176.577 176.117 0.025 0.000 1.079 377 I CA 0.183 61.422 61.300 -0.101 0.000 1.387 377 I CB 0.567 38.313 38.000 -0.423 0.000 1.404 377 I HN 0.605 nan 8.210 nan 0.000 0.522 378 M N 9.028 128.629 119.600 0.001 0.000 2.444 378 M HA 0.361 4.841 4.480 0.001 0.000 0.319 378 M C -1.420 174.874 176.300 -0.009 0.000 1.183 378 M CA -2.708 52.532 55.300 -0.099 0.000 1.032 378 M CB 0.493 33.059 32.600 -0.058 0.000 1.569 378 M HN 0.096 nan 8.290 nan 0.000 0.468 379 P HA -0.127 nan 4.420 nan 0.000 0.218 379 P C 0.399 177.855 177.300 0.260 0.000 1.148 379 P CA 1.260 64.400 63.100 0.067 0.000 0.822 379 P CB 0.268 31.770 31.700 -0.330 0.000 0.784 380 E N -0.944 119.334 120.200 0.129 0.000 2.516 380 E HA -0.091 4.260 4.350 0.001 0.000 0.199 380 E C 0.927 177.624 176.600 0.162 0.000 1.069 380 E CA 0.712 57.201 56.400 0.148 0.000 0.876 380 E CB -0.627 29.129 29.700 0.094 0.000 0.843 380 E HN 0.344 nan 8.360 nan 0.000 0.530 381 D N -0.622 119.890 120.400 0.187 0.000 2.441 381 D HA 0.046 4.687 4.640 0.001 0.000 0.210 381 D C 0.092 176.539 176.300 0.245 0.000 1.102 381 D CA -0.039 54.070 54.000 0.181 0.000 0.840 381 D CB 0.852 41.737 40.800 0.142 0.000 0.990 381 D HN 0.097 nan 8.370 nan 0.000 0.505 382 I N 2.214 122.968 120.570 0.308 0.000 2.371 382 I HA 0.224 4.394 4.170 0.001 0.000 0.290 382 I C 0.491 176.741 176.117 0.221 0.000 1.028 382 I CA -0.367 61.116 61.300 0.305 0.000 1.345 382 I CB 0.986 39.217 38.000 0.385 0.000 1.407 382 I HN -0.227 nan 8.210 nan 0.000 0.501 383 I N 6.810 127.481 120.570 0.168 0.000 2.330 383 I HA 0.288 4.459 4.170 0.001 0.000 0.286 383 I C 0.154 176.386 176.117 0.193 0.000 1.025 383 I CA -0.466 60.934 61.300 0.168 0.000 1.197 383 I CB 0.998 39.111 38.000 0.188 0.000 1.358 383 I HN 0.244 nan 8.210 nan 0.000 0.467 384 I N 5.165 125.731 120.570 -0.007 0.000 2.474 384 I HA 0.182 4.352 4.170 0.001 0.000 0.287 384 I C 0.071 176.206 176.117 0.029 0.000 1.048 384 I CA 0.023 61.279 61.300 -0.072 0.000 1.383 384 I CB 1.094 38.816 38.000 -0.463 0.000 1.412 384 I HN 0.553 nan 8.210 nan 0.000 0.531 385 N N 5.898 124.653 118.700 0.090 0.000 2.354 385 N HA 0.630 5.371 4.740 0.001 0.000 0.287 385 N C -1.038 174.444 175.510 -0.045 0.000 1.016 385 N CA -0.276 52.730 53.050 -0.072 0.000 0.871 385 N CB 1.425 39.704 38.487 -0.347 0.000 1.299 385 N HN 0.815 nan 8.380 nan 0.000 0.482 386 C N 0.623 119.862 119.300 -0.101 0.000 3.295 386 C HA 0.778 5.239 4.460 0.001 0.000 0.341 386 C C -0.166 174.835 174.990 0.018 0.000 1.418 386 C CA -1.049 57.833 59.018 -0.227 0.000 1.240 386 C CB 0.551 28.145 27.740 -0.243 0.000 1.562 386 C HN 0.694 nan 8.230 nan 0.000 0.457 387 S N 0.445 116.016 115.700 -0.215 0.000 2.601 387 S HA 0.373 4.844 4.470 0.001 0.000 0.271 387 S C 0.554 175.143 174.600 -0.018 0.000 1.305 387 S CA -0.547 57.675 58.200 0.037 0.000 1.022 387 S CB 0.790 63.914 63.200 -0.126 0.000 0.940 387 S HN 0.869 nan 8.310 nan 0.000 0.525 388 K N 0.567 120.890 120.400 -0.129 0.000 2.280 388 K HA -0.097 4.224 4.320 0.001 0.000 0.202 388 K C 0.572 177.116 176.600 -0.093 0.000 1.047 388 K CA 1.445 57.550 56.287 -0.304 0.000 0.942 388 K CB -0.303 32.008 32.500 -0.315 0.000 0.739 388 K HN 0.794 nan 8.250 nan 0.000 0.457 389 D N -0.152 120.251 120.400 0.005 0.000 2.349 389 D HA 0.066 4.707 4.640 0.001 0.000 0.214 389 D C 0.223 176.615 176.300 0.153 0.000 1.063 389 D CA -0.172 53.890 54.000 0.104 0.000 0.847 389 D CB 0.103 41.022 40.800 0.198 0.000 0.933 389 D HN 0.031 nan 8.370 nan 0.000 0.513 390 A N 0.460 123.278 122.820 -0.003 0.000 2.295 390 A HA 0.384 4.704 4.320 0.001 0.000 0.318 390 A C 0.182 177.754 177.584 -0.019 0.000 1.134 390 A CA -0.813 51.186 52.037 -0.063 0.000 0.827 390 A CB 0.804 19.556 19.000 -0.413 0.000 1.136 390 A HN 0.051 nan 8.150 nan 0.000 0.493 391 K N 2.367 122.769 120.400 0.004 0.000 2.336 391 K HA 0.272 4.592 4.320 0.001 0.000 0.290 391 K C -0.647 175.939 176.600 -0.023 0.000 1.067 391 K CA -0.194 56.099 56.287 0.011 0.000 0.962 391 K CB -0.128 32.386 32.500 0.023 0.000 1.008 391 K HN 0.449 nan 8.250 nan 0.000 0.467 392 V N 8.135 128.058 119.914 0.015 0.000 2.557 392 V HA -0.001 4.120 4.120 0.001 0.000 0.301 392 V C -1.511 174.634 176.094 0.085 0.000 1.026 392 V CA -1.025 61.294 62.300 0.033 0.000 1.137 392 V CB 0.185 32.074 31.823 0.111 0.000 0.917 392 V HN 0.840 nan 8.190 nan 0.000 0.484 393 P HA 0.065 nan 4.420 nan 0.000 0.266 393 P C -0.339 177.243 177.300 0.470 0.000 1.195 393 P CA -0.051 63.178 63.100 0.216 0.000 0.768 393 P CB 0.523 32.309 31.700 0.143 0.000 0.838 394 S N 4.159 120.059 115.700 0.335 0.000 2.474 394 S HA 0.298 4.769 4.470 0.001 0.000 0.276 394 S C -1.692 172.981 174.600 0.121 0.000 1.227 394 S CA -0.825 57.498 58.200 0.205 0.000 1.050 394 S CB -0.057 63.212 63.200 0.116 0.000 0.939 394 S HN 0.450 nan 8.310 nan 0.000 0.490 395 P HA 0.303 nan 4.420 nan 0.000 0.274 395 P C -2.780 174.323 177.300 -0.328 0.000 1.237 395 P CA -1.641 60.957 63.100 -0.838 0.000 0.793 395 P CB -0.591 30.340 31.700 -1.282 0.000 0.977 396 P HA 0.139 nan 4.420 nan 0.000 0.266 396 P C -2.282 174.984 177.300 -0.058 0.000 1.195 396 P CA -0.568 62.453 63.100 -0.132 0.000 0.768 396 P CB -1.155 30.384 31.700 -0.270 0.000 0.838 397 P HA -0.014 nan 4.420 nan 0.000 0.258 397 P C 0.980 178.284 177.300 0.006 0.000 1.172 397 P CA 1.700 64.796 63.100 -0.007 0.000 0.762 397 P CB -0.116 31.585 31.700 0.002 0.000 0.764 398 G N 1.664 110.422 108.800 -0.070 0.000 2.195 398 G HA2 -0.182 3.779 3.960 0.001 0.000 0.224 398 G HA3 -0.182 3.779 3.960 0.001 0.000 0.224 398 G C -0.000 174.682 174.900 -0.363 0.000 0.990 398 G CA -0.293 44.692 45.100 -0.191 0.000 0.639 398 G HN 0.620 nan 8.290 nan 0.000 0.514 399 H N -0.239 118.718 119.070 -0.189 0.000 2.710 399 H HA 0.816 5.373 4.556 0.001 0.000 0.361 399 H C 0.045 175.203 175.328 -0.284 0.000 1.175 399 H CA -0.346 55.564 56.048 -0.231 0.000 1.206 399 H CB 1.827 31.407 29.762 -0.303 0.000 1.750 399 H HN 0.248 nan 8.280 nan 0.000 0.553 400 K N 1.096 121.426 120.400 -0.117 0.000 2.469 400 K HA 0.252 4.572 4.320 0.001 0.000 0.254 400 K C -1.239 175.316 176.600 -0.074 0.000 0.939 400 K CA -0.754 55.428 56.287 -0.174 0.000 0.812 400 K CB 1.649 34.115 32.500 -0.056 0.000 1.301 400 K HN 0.524 nan 8.250 nan 0.000 0.433 401 W N 3.023 124.378 121.300 0.091 0.000 2.093 401 W HA 0.234 4.894 4.660 0.001 0.000 0.352 401 W C 1.538 178.112 176.519 0.092 0.000 1.294 401 W CA -0.404 57.005 57.345 0.107 0.000 1.290 401 W CB 0.453 29.987 29.460 0.123 0.000 1.149 401 W HN 0.674 nan 8.180 nan 0.000 0.606 402 K N -0.026 120.602 120.400 0.380 0.000 2.062 402 K HA -0.096 4.225 4.320 0.001 0.000 0.205 402 K C 0.162 176.883 176.600 0.203 0.000 1.051 402 K CA 1.357 57.783 56.287 0.232 0.000 0.941 402 K CB 0.171 32.788 32.500 0.196 0.000 0.719 402 K HN 0.551 nan 8.250 nan 0.000 0.440 403 E N -0.686 119.644 120.200 0.216 0.000 2.375 403 E HA 0.207 4.558 4.350 0.001 0.000 0.280 403 E C -1.918 174.745 176.600 0.105 0.000 0.972 403 E CA -0.715 55.776 56.400 0.153 0.000 0.782 403 E CB 2.280 32.056 29.700 0.125 0.000 1.229 403 E HN -0.110 nan 8.360 nan 0.000 0.439 404 V N 4.251 124.197 119.914 0.054 0.000 2.325 404 V HA 0.418 4.538 4.120 0.001 0.000 0.280 404 V C -0.133 175.829 176.094 -0.220 0.000 1.016 404 V CA -0.617 61.647 62.300 -0.059 0.000 0.818 404 V CB 0.819 32.657 31.823 0.026 0.000 1.019 404 V HN 0.613 nan 8.190 nan 0.000 0.434 405 R N 2.577 122.916 120.500 -0.268 0.000 2.782 405 R HA 0.664 5.005 4.340 0.001 0.000 0.258 405 R C -0.614 175.312 176.300 -0.623 0.000 1.055 405 R CA -0.756 55.120 56.100 -0.374 0.000 1.065 405 R CB 1.277 31.527 30.300 -0.084 0.000 1.172 405 R HN 0.577 nan 8.270 nan 0.000 0.510 406 H N -0.090 119.013 119.070 0.055 0.000 2.535 406 H HA 0.204 4.761 4.556 0.001 0.000 0.232 406 H C -1.096 174.254 175.328 0.037 0.000 1.405 406 H CA -0.606 55.507 56.048 0.109 0.000 1.224 406 H CB 0.354 30.173 29.762 0.095 0.000 1.763 406 H HN 0.570 nan 8.280 nan 0.000 0.529 407 D N 2.052 122.454 120.400 0.003 0.000 2.380 407 D HA -0.016 4.624 4.640 0.001 0.000 0.230 407 D C 1.019 177.092 176.300 -0.378 0.000 1.154 407 D CA -0.202 53.703 54.000 -0.158 0.000 0.859 407 D CB 0.641 41.331 40.800 -0.185 0.000 1.045 407 D HN 0.403 nan 8.370 nan 0.000 0.495 408 N N 2.828 121.124 118.700 -0.673 0.000 2.322 408 N HA -0.059 4.681 4.740 0.001 0.000 0.194 408 N C 0.430 175.479 175.510 -0.770 0.000 1.126 408 N CA 0.072 52.336 53.050 -1.311 0.000 0.845 408 N CB 0.283 37.946 38.487 -1.374 0.000 0.976 408 N HN 0.145 nan 8.380 nan 0.000 0.475 409 K N 0.324 120.460 120.400 -0.441 0.000 2.374 409 K HA 0.167 4.487 4.320 0.001 0.000 0.196 409 K C 0.546 177.017 176.600 -0.214 0.000 1.023 409 K CA 0.033 56.160 56.287 -0.267 0.000 1.103 409 K CB 0.608 33.010 32.500 -0.164 0.000 0.848 409 K HN 0.311 nan 8.250 nan 0.000 0.528 410 V N -2.285 117.465 119.914 -0.274 0.000 3.074 410 V HA 0.462 4.583 4.120 0.001 0.000 0.314 410 V C 0.887 176.890 176.094 -0.152 0.000 1.117 410 V CA -0.712 61.458 62.300 -0.216 0.000 1.014 410 V CB 1.677 33.314 31.823 -0.310 0.000 1.057 410 V HN 0.089 nan 8.190 nan 0.000 0.438 411 T N -1.931 112.579 114.554 -0.074 0.000 3.069 411 T HA 0.195 4.546 4.350 0.001 0.000 0.252 411 T C 0.412 175.142 174.700 0.050 0.000 1.053 411 T CA -0.128 61.994 62.100 0.036 0.000 0.964 411 T CB -0.112 68.758 68.868 0.003 0.000 1.005 411 T HN 0.914 nan 8.240 nan 0.000 0.532 412 W N 0.704 122.005 121.300 0.001 0.000 2.303 412 W HA 0.583 5.244 4.660 0.002 0.000 0.334 412 W C -0.486 176.023 176.519 -0.017 0.000 1.197 412 W CA -1.331 56.002 57.345 -0.020 0.000 1.262 412 W CB 0.511 29.985 29.460 0.023 0.000 1.153 412 W HN -0.130 nan 8.180 nan 0.000 0.596 413 L N 2.213 123.566 121.223 0.217 0.000 2.388 413 L HA 0.189 4.529 4.340 0.001 0.000 0.209 413 L C 0.471 177.424 176.870 0.139 0.000 1.061 413 L CA 0.693 55.479 54.840 -0.090 0.000 0.834 413 L CB -0.628 41.099 42.059 -0.553 0.000 1.029 413 L HN 0.271 nan 8.230 nan 0.000 0.473 414 V N -1.139 118.959 119.914 0.307 0.000 2.971 414 V HA 0.737 4.858 4.120 0.001 0.000 0.309 414 V C -0.826 175.384 176.094 0.193 0.000 1.130 414 V CA -0.536 61.938 62.300 0.290 0.000 0.964 414 V CB 2.142 34.080 31.823 0.192 0.000 1.029 414 V HN 0.208 nan 8.190 nan 0.000 0.427 415 S N 2.272 117.987 115.700 0.024 0.000 2.550 415 S HA 0.917 5.388 4.470 0.001 0.000 0.270 415 S C -1.515 173.022 174.600 -0.104 0.000 1.145 415 S CA -0.781 57.142 58.200 -0.461 0.000 0.852 415 S CB 2.201 64.665 63.200 -1.226 0.000 1.119 415 S HN 1.444 nan 8.310 nan 0.000 0.465 416 W N -0.358 120.719 121.300 -0.372 0.000 2.959 416 W HA 0.761 5.422 4.660 0.001 0.000 0.358 416 W C -1.761 174.602 176.519 -0.260 0.000 1.228 416 W CA -0.929 56.281 57.345 -0.225 0.000 1.183 416 W CB 0.562 29.952 29.460 -0.116 0.000 1.467 416 W HN 0.574 nan 8.180 nan 0.000 0.578 417 T N 2.042 116.617 114.554 0.035 0.000 2.779 417 T HA 0.414 4.765 4.350 0.001 0.000 0.280 417 T C -0.595 174.161 174.700 0.093 0.000 0.987 417 T CA -0.562 61.497 62.100 -0.068 0.000 0.966 417 T CB 1.199 70.040 68.868 -0.044 0.000 0.933 417 T HN 0.450 nan 8.240 nan 0.000 0.442 418 E N 1.703 121.907 120.200 0.007 0.000 2.283 418 E HA 0.294 4.645 4.350 0.001 0.000 0.271 418 E C 0.765 177.376 176.600 0.018 0.000 1.031 418 E CA -0.825 55.619 56.400 0.073 0.000 0.868 418 E CB 0.566 30.291 29.700 0.042 0.000 1.094 418 E HN 0.633 nan 8.360 nan 0.000 0.401 419 N N 2.337 121.051 118.700 0.023 0.000 2.416 419 N HA -0.108 4.633 4.740 0.001 0.000 0.177 419 N C 0.951 176.456 175.510 -0.008 0.000 1.036 419 N CA 0.493 53.546 53.050 0.004 0.000 0.901 419 N CB -0.059 38.431 38.487 0.006 0.000 0.976 419 N HN 0.402 nan 8.380 nan 0.000 0.444 420 I N 0.647 121.208 120.570 -0.015 0.000 2.142 420 I HA -0.168 4.003 4.170 0.001 0.000 0.240 420 I C 1.983 178.102 176.117 0.002 0.000 1.078 420 I CA 1.482 62.771 61.300 -0.018 0.000 1.343 420 I CB -1.083 36.891 38.000 -0.045 0.000 1.046 420 I HN 0.354 nan 8.210 nan 0.000 0.405 421 Q N -0.472 119.326 119.800 -0.005 0.000 2.378 421 Q HA 0.222 4.563 4.340 0.001 0.000 0.229 421 Q C 1.634 177.623 176.000 -0.019 0.000 0.882 421 Q CA 0.939 56.743 55.803 0.001 0.000 0.936 421 Q CB 0.756 29.496 28.738 0.003 0.000 1.092 421 Q HN 0.637 nan 8.270 nan 0.000 0.535 422 G N 1.915 110.695 108.800 -0.034 0.000 2.176 422 G HA2 -0.272 3.688 3.960 0.001 0.000 0.253 422 G HA3 -0.272 3.688 3.960 0.001 0.000 0.253 422 G C 0.329 175.182 174.900 -0.079 0.000 0.979 422 G CA 0.515 45.589 45.100 -0.044 0.000 0.641 422 G HN 0.429 nan 8.290 nan 0.000 0.530 423 S N -0.271 115.368 115.700 -0.102 0.000 2.617 423 S HA 0.719 5.190 4.470 0.001 0.000 0.269 423 S C 0.432 174.865 174.600 -0.279 0.000 1.292 423 S CA -0.752 57.358 58.200 -0.151 0.000 1.010 423 S CB 1.704 64.833 63.200 -0.119 0.000 0.944 423 S HN 0.550 nan 8.310 nan 0.000 0.536 424 I N 1.970 122.307 120.570 -0.389 0.000 2.396 424 I HA 0.251 4.422 4.170 0.001 0.000 0.289 424 I C 0.444 175.919 176.117 -1.070 0.000 1.056 424 I CA -0.470 60.388 61.300 -0.736 0.000 1.365 424 I CB 0.483 37.990 38.000 -0.821 0.000 1.407 424 I HN 0.391 nan 8.210 nan 0.000 0.509 425 K N 6.246 125.895 120.400 -1.252 0.000 2.110 425 K HA 0.522 4.842 4.320 0.001 0.000 0.263 425 K C -1.002 174.620 176.600 -1.631 0.000 0.975 425 K CA -0.548 54.981 56.287 -1.263 0.000 0.895 425 K CB 1.679 33.463 32.500 -1.192 0.000 1.060 425 K HN 0.320 nan 8.250 nan 0.000 0.448 426 Y N 0.347 120.172 120.300 -0.791 0.000 2.602 426 Y HA 0.545 5.095 4.550 0.001 0.000 0.342 426 Y C 0.194 175.916 175.900 -0.296 0.000 1.029 426 Y CA -1.021 56.732 58.100 -0.579 0.000 1.080 426 Y CB 1.684 39.910 38.460 -0.391 0.000 1.284 426 Y HN 0.265 nan 8.280 nan 0.000 0.485 427 I N 2.665 123.289 120.570 0.090 0.000 2.439 427 I HA 0.386 4.556 4.170 0.001 0.000 0.283 427 I C -0.870 175.312 176.117 0.109 0.000 1.023 427 I CA -0.139 61.234 61.300 0.122 0.000 1.100 427 I CB 0.989 39.093 38.000 0.173 0.000 1.238 427 I HN 0.561 nan 8.210 nan 0.000 0.445 428 M N 5.081 124.722 119.600 0.068 0.000 2.821 428 M HA 0.562 5.042 4.480 0.001 0.000 0.294 428 M C -0.548 175.753 176.300 0.003 0.000 1.195 428 M CA -0.845 54.477 55.300 0.037 0.000 0.784 428 M CB 1.815 34.426 32.600 0.020 0.000 1.755 428 M HN 0.261 nan 8.290 nan 0.000 0.477 429 L N 1.119 122.330 121.223 -0.019 0.000 2.452 429 L HA 0.196 4.536 4.340 0.001 0.000 0.267 429 L C 0.219 177.078 176.870 -0.017 0.000 1.188 429 L CA -0.339 54.486 54.840 -0.025 0.000 0.821 429 L CB 0.210 42.248 42.059 -0.035 0.000 1.102 429 L HN 0.756 nan 8.230 nan 0.000 0.470 430 N N 1.991 120.684 118.700 -0.013 0.000 2.415 430 N HA 0.049 4.790 4.740 0.001 0.000 0.248 430 N C -2.054 173.452 175.510 -0.007 0.000 1.271 430 N CA -0.837 52.208 53.050 -0.009 0.000 0.913 430 N CB 0.725 39.203 38.487 -0.014 0.000 1.129 430 N HN 0.276 nan 8.380 nan 0.000 0.444 431 P HA -0.159 nan 4.420 nan 0.000 0.221 431 P C 0.776 178.106 177.300 0.050 0.000 1.145 431 P CA 1.153 64.250 63.100 -0.005 0.000 0.795 431 P CB -0.007 31.660 31.700 -0.055 0.000 0.775 432 S N -1.865 113.878 115.700 0.073 0.000 2.561 432 S HA 0.007 4.478 4.470 0.001 0.000 0.225 432 S C 1.044 175.782 174.600 0.229 0.000 0.977 432 S CA -0.034 58.276 58.200 0.183 0.000 0.926 432 S CB -1.102 62.198 63.200 0.168 0.000 0.769 432 S HN 0.185 nan 8.310 nan 0.000 0.533 433 S N 1.030 116.772 115.700 0.070 0.000 2.617 433 S HA 0.352 4.822 4.470 0.001 0.000 0.259 433 S C 1.025 175.343 174.600 -0.470 0.000 1.301 433 S CA -0.839 57.327 58.200 -0.057 0.000 0.984 433 S CB 0.891 64.061 63.200 -0.050 0.000 0.954 433 S HN 0.405 nan 8.310 nan 0.000 0.572 434 R N -0.154 119.907 120.500 -0.731 0.000 2.062 434 R HA 0.013 4.354 4.340 0.001 0.000 0.229 434 R C 2.194 177.985 176.300 -0.849 0.000 1.128 434 R CA 1.375 56.655 56.100 -1.366 0.000 0.960 434 R CB -0.591 29.246 30.300 -0.773 0.000 0.855 434 R HN 0.842 nan 8.270 nan 0.000 0.432 435 I N 1.071 121.373 120.570 -0.446 0.000 2.335 435 I HA -0.271 3.900 4.170 0.001 0.000 0.251 435 I C 1.825 177.794 176.117 -0.247 0.000 1.129 435 I CA 1.400 62.520 61.300 -0.301 0.000 1.402 435 I CB 0.110 37.996 38.000 -0.190 0.000 1.069 435 I HN 0.111 nan 8.210 nan 0.000 0.424 436 K N -0.124 120.135 120.400 -0.235 0.000 2.202 436 K HA 0.136 4.457 4.320 0.001 0.000 0.201 436 K C 1.962 178.491 176.600 -0.119 0.000 1.051 436 K CA 1.090 57.295 56.287 -0.137 0.000 0.977 436 K CB -0.484 31.971 32.500 -0.074 0.000 0.792 436 K HN 0.382 nan 8.250 nan 0.000 0.469 437 G N 1.222 109.896 108.800 -0.211 0.000 2.421 437 G HA2 -0.231 3.729 3.960 0.001 0.000 0.217 437 G HA3 -0.231 3.729 3.960 0.001 0.000 0.217 437 G C 1.467 176.264 174.900 -0.171 0.000 1.143 437 G CA 0.424 45.477 45.100 -0.077 0.000 0.784 437 G HN 0.354 nan 8.290 nan 0.000 0.541 438 E N -0.090 119.886 120.200 -0.372 0.000 2.152 438 E HA -0.061 4.290 4.350 0.001 0.000 0.192 438 E C 2.267 178.823 176.600 -0.072 0.000 0.983 438 E CA 0.525 56.876 56.400 -0.081 0.000 0.818 438 E CB 0.092 29.705 29.700 -0.145 0.000 0.758 438 E HN 0.071 nan 8.360 nan 0.000 0.467 439 K N 0.740 121.075 120.400 -0.108 0.000 2.155 439 K HA -0.110 4.211 4.320 0.001 0.000 0.203 439 K C 1.582 178.157 176.600 -0.042 0.000 1.052 439 K CA 0.930 57.170 56.287 -0.078 0.000 0.948 439 K CB -0.136 32.316 32.500 -0.080 0.000 0.728 439 K HN 0.123 nan 8.250 nan 0.000 0.448 440 D N -0.475 119.927 120.400 0.003 0.000 2.183 440 D HA -0.148 4.493 4.640 0.001 0.000 0.203 440 D C 1.591 177.998 176.300 0.179 0.000 0.969 440 D CA 0.521 54.580 54.000 0.097 0.000 0.842 440 D CB -0.001 40.978 40.800 0.298 0.000 0.957 440 D HN 0.169 nan 8.370 nan 0.000 0.484 441 W N 1.497 122.646 121.300 -0.251 0.000 2.409 441 W HA -0.031 4.629 4.660 0.001 0.000 0.299 441 W C 1.942 178.430 176.519 -0.052 0.000 1.203 441 W CA 1.106 58.236 57.345 -0.358 0.000 1.298 441 W CB -0.753 28.248 29.460 -0.765 0.000 1.127 441 W HN 0.045 nan 8.180 nan 0.000 0.528 442 Q N 0.130 119.922 119.800 -0.013 0.000 2.170 442 Q HA -0.209 4.131 4.340 0.001 0.000 0.203 442 Q C 2.251 178.235 176.000 -0.027 0.000 0.976 442 Q CA 1.775 57.518 55.803 -0.101 0.000 0.858 442 Q CB -0.315 28.341 28.738 -0.137 0.000 0.907 442 Q HN 0.261 nan 8.270 nan 0.000 0.433 443 K N -0.188 120.186 120.400 -0.043 0.000 2.097 443 K HA -0.158 4.163 4.320 0.001 0.000 0.205 443 K C 1.413 177.980 176.600 -0.055 0.000 1.050 443 K CA 1.117 57.334 56.287 -0.116 0.000 0.938 443 K CB 0.072 32.414 32.500 -0.263 0.000 0.718 443 K HN 0.175 nan 8.250 nan 0.000 0.442 444 Y N 1.352 121.804 120.300 0.254 0.000 2.337 444 Y HA -0.040 4.511 4.550 0.002 0.000 0.293 444 Y C 2.225 178.274 175.900 0.248 0.000 1.123 444 Y CA 0.702 59.014 58.100 0.353 0.000 1.201 444 Y CB -0.013 38.739 38.460 0.488 0.000 1.011 444 Y HN 0.089 nan 8.280 nan 0.000 0.545 445 E N -0.564 119.815 120.200 0.299 0.000 2.150 445 E HA -0.120 4.231 4.350 0.001 0.000 0.193 445 E C 2.077 178.696 176.600 0.032 0.000 0.985 445 E CA 1.430 57.910 56.400 0.133 0.000 0.814 445 E CB -0.466 29.256 29.700 0.036 0.000 0.752 445 E HN 0.386 nan 8.360 nan 0.000 0.466 446 T N 0.962 115.535 114.554 0.032 0.000 2.821 446 T HA -0.045 4.306 4.350 0.001 0.000 0.267 446 T C 1.853 176.549 174.700 -0.007 0.000 1.046 446 T CA 1.194 63.288 62.100 -0.012 0.000 1.139 446 T CB -0.054 68.802 68.868 -0.019 0.000 0.871 446 T HN 0.238 nan 8.240 nan 0.000 0.454 447 A N 1.326 124.204 122.820 0.095 0.000 2.066 447 A HA 0.029 4.350 4.320 0.001 0.000 0.218 447 A C 2.311 179.941 177.584 0.078 0.000 1.157 447 A CA 0.854 53.011 52.037 0.200 0.000 0.670 447 A CB -0.285 19.024 19.000 0.516 0.000 0.804 447 A HN 0.366 nan 8.150 nan 0.000 0.453 448 R N -0.822 119.584 120.500 -0.158 0.000 2.161 448 R HA 0.086 4.426 4.340 0.001 0.000 0.213 448 R C 2.082 178.250 176.300 -0.220 0.000 1.055 448 R CA 0.720 56.564 56.100 -0.427 0.000 0.996 448 R CB -0.104 29.929 30.300 -0.444 0.000 0.901 448 R HN 0.413 nan 8.270 nan 0.000 0.456 449 R N 0.228 120.641 120.500 -0.145 0.000 2.193 449 R HA -0.020 4.321 4.340 0.001 0.000 0.213 449 R C 1.866 178.068 176.300 -0.164 0.000 1.055 449 R CA 0.508 56.531 56.100 -0.129 0.000 0.995 449 R CB -0.081 30.160 30.300 -0.098 0.000 0.893 449 R HN 0.093 nan 8.270 nan 0.000 0.459 450 L N 1.333 122.427 121.223 -0.215 0.000 2.313 450 L HA -0.020 4.321 4.340 0.001 0.000 0.214 450 L C 2.053 178.657 176.870 -0.442 0.000 1.119 450 L CA 1.614 56.243 54.840 -0.350 0.000 0.809 450 L CB -0.202 41.566 42.059 -0.486 0.000 0.933 450 L HN -0.092 nan 8.230 nan 0.000 0.449 451 K N 0.621 120.828 120.400 -0.320 0.000 2.057 451 K HA -0.152 4.169 4.320 0.001 0.000 0.206 451 K C 1.175 177.701 176.600 -0.122 0.000 1.050 451 K CA 1.521 57.690 56.287 -0.197 0.000 0.935 451 K CB 0.043 32.585 32.500 0.071 0.000 0.715 451 K HN 0.465 nan 8.250 nan 0.000 0.439 452 K N -0.816 119.514 120.400 -0.116 0.000 2.596 452 K HA 0.127 4.448 4.320 0.001 0.000 0.211 452 K C 0.541 177.086 176.600 -0.091 0.000 1.046 452 K CA -0.153 56.085 56.287 -0.081 0.000 1.202 452 K CB 0.341 32.801 32.500 -0.067 0.000 0.925 452 K HN 0.042 nan 8.250 nan 0.000 0.486 453 C N -1.124 118.101 119.300 -0.125 0.000 4.491 453 C HA 0.060 4.521 4.460 0.001 0.000 0.458 453 C C 1.989 176.910 174.990 -0.115 0.000 1.644 453 C CA -0.426 58.523 59.018 -0.114 0.000 2.151 453 C CB 0.041 27.705 27.740 -0.127 0.000 3.250 453 C HN 0.486 nan 8.230 nan 0.000 0.648 454 V N 1.593 121.412 119.914 -0.158 0.000 2.407 454 V HA -0.186 3.934 4.120 0.001 0.000 0.248 454 V C 1.967 178.036 176.094 -0.042 0.000 1.055 454 V CA 2.632 64.864 62.300 -0.114 0.000 1.049 454 V CB -0.267 31.417 31.823 -0.230 0.000 0.662 454 V HN 0.502 nan 8.190 nan 0.000 0.455 455 D N -0.519 119.856 120.400 -0.042 0.000 2.144 455 D HA -0.171 4.470 4.640 0.001 0.000 0.200 455 D C 2.148 178.401 176.300 -0.079 0.000 0.978 455 D CA 1.377 55.352 54.000 -0.042 0.000 0.833 455 D CB -0.102 40.685 40.800 -0.022 0.000 0.961 455 D HN 0.471 nan 8.370 nan 0.000 0.470 456 K N 0.377 120.733 120.400 -0.072 0.000 2.103 456 K HA -0.023 4.298 4.320 0.001 0.000 0.204 456 K C 2.174 178.717 176.600 -0.094 0.000 1.052 456 K CA 0.528 56.769 56.287 -0.077 0.000 0.945 456 K CB 0.062 32.525 32.500 -0.061 0.000 0.722 456 K HN 0.077 nan 8.250 nan 0.000 0.443 457 I N 0.349 120.873 120.570 -0.076 0.000 2.353 457 I HA -0.189 3.982 4.170 0.001 0.000 0.248 457 I C 2.364 178.345 176.117 -0.225 0.000 1.119 457 I CA 0.849 62.124 61.300 -0.041 0.000 1.417 457 I CB -0.114 37.946 38.000 0.100 0.000 1.078 457 I HN 0.110 nan 8.210 nan 0.000 0.421 458 R N 0.797 121.088 120.500 -0.350 0.000 2.092 458 R HA -0.114 4.227 4.340 0.001 0.000 0.231 458 R C 1.970 177.826 176.300 -0.741 0.000 1.119 458 R CA 1.653 57.265 56.100 -0.813 0.000 0.970 458 R CB -0.373 29.708 30.300 -0.365 0.000 0.864 458 R HN 0.475 nan 8.270 nan 0.000 0.440 459 N N 0.149 118.620 118.700 -0.382 0.000 2.188 459 N HA -0.177 4.564 4.740 0.001 0.000 0.184 459 N C 1.833 177.169 175.510 -0.290 0.000 1.018 459 N CA 0.619 53.497 53.050 -0.286 0.000 0.858 459 N CB 0.048 38.436 38.487 -0.165 0.000 0.989 459 N HN 0.245 nan 8.380 nan 0.000 0.426 460 Q N 0.340 119.995 119.800 -0.243 0.000 2.079 460 Q HA -0.181 4.160 4.340 0.001 0.000 0.200 460 Q C 1.724 177.628 176.000 -0.160 0.000 0.974 460 Q CA 1.301 57.015 55.803 -0.150 0.000 0.840 460 Q CB 0.000 28.706 28.738 -0.054 0.000 0.898 460 Q HN 0.637 nan 8.270 nan 0.000 0.430 461 Y N -1.105 119.059 120.300 -0.225 0.000 2.457 461 Y HA 0.108 4.660 4.550 0.002 0.000 0.292 461 Y C 1.612 176.923 175.900 -0.982 0.000 1.125 461 Y CA 0.516 58.392 58.100 -0.373 0.000 1.254 461 Y CB -0.437 37.926 38.460 -0.162 0.000 1.012 461 Y HN -0.060 nan 8.280 nan 0.000 0.555 462 R N 0.688 120.677 120.500 -0.851 0.000 2.148 462 R HA -0.056 4.285 4.340 0.001 0.000 0.223 462 R C 1.739 177.581 176.300 -0.763 0.000 1.088 462 R CA 1.434 56.760 56.100 -1.291 0.000 0.985 462 R CB -0.099 29.773 30.300 -0.713 0.000 0.880 462 R HN 0.544 nan 8.270 nan 0.000 0.451 463 E N 0.160 120.096 120.200 -0.440 0.000 2.230 463 E HA -0.093 4.258 4.350 0.001 0.000 0.192 463 E C 0.877 177.380 176.600 -0.163 0.000 0.987 463 E CA 0.590 56.859 56.400 -0.218 0.000 0.841 463 E CB 0.179 29.791 29.700 -0.146 0.000 0.783 463 E HN 0.208 nan 8.360 nan 0.000 0.481 464 D N -0.257 120.010 120.400 -0.221 0.000 2.350 464 D HA -0.122 4.519 4.640 0.001 0.000 0.216 464 D C 0.958 177.285 176.300 0.045 0.000 0.968 464 D CA 0.492 54.436 54.000 -0.094 0.000 0.894 464 D CB -0.067 40.686 40.800 -0.078 0.000 0.909 464 D HN 0.298 nan 8.370 nan 0.000 0.520 465 W N 0.870 122.177 121.300 0.012 0.000 2.678 465 W HA 0.095 4.756 4.660 0.001 0.000 0.256 465 W C 1.603 178.117 176.519 -0.009 0.000 1.280 465 W CA 0.231 57.572 57.345 -0.007 0.000 1.345 465 W CB -0.324 29.109 29.460 -0.044 0.000 1.118 465 W HN 0.098 nan 8.180 nan 0.000 0.629 466 K N 0.450 120.957 120.400 0.178 0.000 2.356 466 K HA 0.018 4.338 4.320 0.001 0.000 0.195 466 K C 1.301 177.942 176.600 0.067 0.000 1.037 466 K CA 0.323 56.671 56.287 0.101 0.000 1.014 466 K CB 0.105 32.643 32.500 0.064 0.000 0.815 466 K HN -0.124 nan 8.250 nan 0.000 0.507 467 S N 1.089 116.826 115.700 0.062 0.000 2.559 467 S HA -0.022 4.449 4.470 0.001 0.000 0.282 467 S C 0.841 175.467 174.600 0.043 0.000 1.336 467 S CA -0.131 58.093 58.200 0.039 0.000 1.037 467 S CB 0.951 64.165 63.200 0.023 0.000 0.853 467 S HN 0.076 nan 8.310 nan 0.000 0.523 468 K N 1.245 121.661 120.400 0.027 0.000 2.057 468 K HA -0.079 4.242 4.320 0.001 0.000 0.206 468 K C 0.730 177.346 176.600 0.027 0.000 1.050 468 K CA 1.474 57.776 56.287 0.025 0.000 0.935 468 K CB -0.128 32.380 32.500 0.014 0.000 0.715 468 K HN 0.887 nan 8.250 nan 0.000 0.439 469 E N 0.414 120.626 120.200 0.019 0.000 2.283 469 E HA 0.076 4.427 4.350 0.001 0.000 0.278 469 E C 0.355 176.969 176.600 0.024 0.000 1.027 469 E CA -0.226 56.181 56.400 0.013 0.000 0.843 469 E CB 1.328 31.024 29.700 -0.006 0.000 1.062 469 E HN 0.009 nan 8.360 nan 0.000 0.401 470 M N 2.496 122.112 119.600 0.026 0.000 2.394 470 M HA -0.069 4.412 4.480 0.001 0.000 0.264 470 M C 1.496 177.770 176.300 -0.043 0.000 1.073 470 M CA 1.334 56.655 55.300 0.035 0.000 1.111 470 M CB 0.143 32.772 32.600 0.048 0.000 1.401 470 M HN 0.453 nan 8.290 nan 0.000 0.448 471 K N -0.932 119.434 120.400 -0.056 0.000 2.209 471 K HA -0.089 4.232 4.320 0.001 0.000 0.204 471 K C 1.597 178.128 176.600 -0.115 0.000 1.048 471 K CA 1.202 57.434 56.287 -0.092 0.000 0.940 471 K CB -0.060 32.395 32.500 -0.074 0.000 0.729 471 K HN 0.262 nan 8.250 nan 0.000 0.451 472 V N 0.662 120.524 119.914 -0.085 0.000 2.725 472 V HA -0.061 4.060 4.120 0.001 0.000 0.247 472 V C 2.068 178.137 176.094 -0.041 0.000 1.058 472 V CA 0.976 63.216 62.300 -0.101 0.000 1.080 472 V CB -0.283 31.491 31.823 -0.081 0.000 0.713 472 V HN 0.203 nan 8.190 nan 0.000 0.465 473 R N 0.004 120.526 120.500 0.036 0.000 2.075 473 R HA -0.144 4.196 4.340 0.001 0.000 0.232 473 R C 2.400 178.792 176.300 0.152 0.000 1.126 473 R CA 1.536 57.746 56.100 0.182 0.000 0.963 473 R CB -0.221 30.262 30.300 0.305 0.000 0.858 473 R HN 0.598 nan 8.270 nan 0.000 0.435 474 Q N -0.191 119.542 119.800 -0.113 0.000 2.123 474 Q HA -0.136 4.205 4.340 0.001 0.000 0.199 474 Q C 2.151 177.875 176.000 -0.460 0.000 0.966 474 Q CA 0.969 56.545 55.803 -0.377 0.000 0.845 474 Q CB -0.122 28.310 28.738 -0.510 0.000 0.907 474 Q HN 0.256 nan 8.270 nan 0.000 0.439 475 R N 0.612 120.926 120.500 -0.310 0.000 2.096 475 R HA -0.128 4.213 4.340 0.001 0.000 0.235 475 R C 2.070 178.218 176.300 -0.254 0.000 1.127 475 R CA 1.294 57.217 56.100 -0.296 0.000 0.968 475 R CB -0.149 30.007 30.300 -0.240 0.000 0.861 475 R HN 0.223 nan 8.270 nan 0.000 0.440 476 A N -0.103 122.642 122.820 -0.125 0.000 1.970 476 A HA -0.016 4.304 4.320 0.001 0.000 0.216 476 A C 2.117 179.725 177.584 0.040 0.000 1.170 476 A CA 1.008 53.044 52.037 -0.002 0.000 0.645 476 A CB -0.064 19.024 19.000 0.148 0.000 0.816 476 A HN 0.218 nan 8.150 nan 0.000 0.447 477 V N -0.394 119.475 119.914 -0.074 0.000 2.591 477 V HA -0.117 4.004 4.120 0.001 0.000 0.249 477 V C 2.935 178.606 176.094 -0.704 0.000 1.053 477 V CA 1.573 63.687 62.300 -0.311 0.000 1.068 477 V CB -0.842 30.912 31.823 -0.114 0.000 0.689 477 V HN 0.568 nan 8.190 nan 0.000 0.462 478 A N -0.205 122.123 122.820 -0.819 0.000 1.929 478 A HA -0.117 4.204 4.320 0.001 0.000 0.216 478 A C 2.089 179.424 177.584 -0.415 0.000 1.176 478 A CA 1.568 53.143 52.037 -0.769 0.000 0.628 478 A CB -0.429 17.994 19.000 -0.962 0.000 0.816 478 A HN 0.430 nan 8.150 nan 0.000 0.444 479 L N -1.716 119.250 121.223 -0.428 0.000 2.217 479 L HA -0.033 4.308 4.340 0.001 0.000 0.211 479 L C 2.161 178.697 176.870 -0.558 0.000 1.107 479 L CA 1.656 56.210 54.840 -0.476 0.000 0.783 479 L CB -0.776 41.020 42.059 -0.437 0.000 0.919 479 L HN 0.542 nan 8.230 nan 0.000 0.442 480 Y N -1.044 118.856 120.300 -0.667 0.000 2.200 480 Y HA -0.242 4.308 4.550 0.000 0.000 0.290 480 Y C 2.064 177.961 175.900 -0.005 0.000 1.137 480 Y CA 1.577 59.420 58.100 -0.428 0.000 1.163 480 Y CB -0.367 37.994 38.460 -0.165 0.000 0.988 480 Y HN 0.161 nan 8.280 nan 0.000 0.518 481 F N 0.107 119.982 119.950 -0.124 0.000 2.146 481 F HA -0.163 4.364 4.527 -0.001 0.000 0.298 481 F C 2.372 178.053 175.800 -0.197 0.000 1.096 481 F CA 0.925 58.838 58.000 -0.145 0.000 1.275 481 F CB -1.233 37.781 39.000 0.023 0.000 1.008 481 F HN 0.076 nan 8.300 nan 0.000 0.480 482 I N -0.348 120.208 120.570 -0.023 0.000 2.493 482 I HA -0.249 3.922 4.170 0.001 0.000 0.254 482 I C 2.121 178.191 176.117 -0.078 0.000 1.160 482 I CA 1.463 62.702 61.300 -0.102 0.000 1.445 482 I CB -0.271 37.599 38.000 -0.217 0.000 1.086 482 I HN 0.054 nan 8.210 nan 0.000 0.433 483 D N 0.862 121.192 120.400 -0.116 0.000 2.144 483 D HA -0.150 4.491 4.640 0.001 0.000 0.207 483 D C 2.166 178.547 176.300 0.135 0.000 0.970 483 D CA 1.281 55.352 54.000 0.118 0.000 0.853 483 D CB 0.099 41.025 40.800 0.211 0.000 1.007 483 D HN -0.007 nan 8.370 nan 0.000 0.469 484 K N -0.298 120.097 120.400 -0.007 0.000 2.001 484 K HA 0.014 4.335 4.320 0.001 0.000 0.208 484 K C 1.761 178.350 176.600 -0.018 0.000 1.048 484 K CA 0.855 57.116 56.287 -0.043 0.000 0.932 484 K CB -0.012 32.320 32.500 -0.280 0.000 0.715 484 K HN 0.194 nan 8.250 nan 0.000 0.437 485 L N 0.302 121.497 121.223 -0.048 0.000 2.667 485 L HA 0.274 4.614 4.340 0.001 0.000 0.232 485 L C 0.533 177.373 176.870 -0.050 0.000 1.138 485 L CA 0.089 54.902 54.840 -0.045 0.000 0.921 485 L CB 0.363 42.342 42.059 -0.135 0.000 1.180 485 L HN 0.175 nan 8.230 nan 0.000 0.487 486 A N 0.766 123.579 122.820 -0.012 0.000 2.748 486 A HA -0.211 4.110 4.320 0.001 0.000 0.297 486 A C 0.512 178.070 177.584 -0.043 0.000 1.508 486 A CA 0.600 52.644 52.037 0.012 0.000 0.799 486 A CB -2.325 16.688 19.000 0.022 0.000 1.011 486 A HN 0.389 nan 8.150 nan 0.000 0.500 487 L N -0.876 120.290 121.223 -0.095 0.000 2.472 487 L HA 0.287 4.628 4.340 0.001 0.000 0.260 487 L C 1.373 178.218 176.870 -0.042 0.000 1.209 487 L CA -0.264 54.496 54.840 -0.132 0.000 0.817 487 L CB 0.269 42.224 42.059 -0.174 0.000 1.106 487 L HN 0.493 nan 8.230 nan 0.000 0.479 488 R N 0.874 121.356 120.500 -0.030 0.000 2.459 488 R HA 0.412 4.753 4.340 0.001 0.000 0.281 488 R C -0.206 176.095 176.300 0.001 0.000 1.050 488 R CA -0.668 55.437 56.100 0.009 0.000 1.055 488 R CB 0.953 31.268 30.300 0.025 0.000 1.045 488 R HN 0.710 nan 8.270 nan 0.000 0.495 489 A N 2.123 124.952 122.820 0.014 0.000 2.545 489 A HA 0.177 4.497 4.320 0.001 0.000 0.297 489 A C 0.758 178.345 177.584 0.005 0.000 1.340 489 A CA -0.154 51.886 52.037 0.004 0.000 1.016 489 A CB -0.366 18.643 19.000 0.016 0.000 1.122 489 A HN 0.846 nan 8.150 nan 0.000 0.537 490 G N 3.410 112.208 108.800 -0.003 0.000 2.428 490 G HA2 0.214 4.175 3.960 0.001 0.000 0.290 490 G HA3 0.214 4.175 3.960 0.001 0.000 0.290 490 G C 0.118 175.021 174.900 0.004 0.000 0.996 490 G CA -0.283 44.816 45.100 -0.003 0.000 1.406 490 G HN 0.805 nan 8.290 nan 0.000 0.445 491 N N 0.980 119.684 118.700 0.007 0.000 2.415 491 N HA 0.159 4.900 4.740 0.001 0.000 0.248 491 N C 0.479 175.993 175.510 0.007 0.000 1.271 491 N CA -0.074 52.980 53.050 0.007 0.000 0.913 491 N CB 0.764 39.256 38.487 0.008 0.000 1.129 491 N HN 0.572 nan 8.380 nan 0.000 0.444 492 E N 1.441 121.644 120.200 0.006 0.000 2.152 492 E HA 0.211 4.562 4.350 0.001 0.000 0.285 492 E C -0.802 175.800 176.600 0.003 0.000 1.043 492 E CA -0.273 56.130 56.400 0.006 0.000 0.839 492 E CB 0.687 30.390 29.700 0.005 0.000 1.069 492 E HN 0.308 nan 8.360 nan 0.000 0.399 493 K N 1.684 122.085 120.400 0.002 0.000 2.109 493 K HA 0.209 4.530 4.320 0.001 0.000 0.243 493 K C 0.034 176.632 176.600 -0.003 0.000 1.006 493 K CA -0.632 55.653 56.287 -0.003 0.000 0.917 493 K CB 1.057 33.552 32.500 -0.008 0.000 1.081 493 K HN 0.504 nan 8.250 nan 0.000 0.468 494 E N 2.166 122.362 120.200 -0.006 0.000 2.200 494 E HA -0.006 4.345 4.350 0.001 0.000 0.283 494 E C -0.809 175.786 176.600 -0.009 0.000 1.015 494 E CA -0.438 55.959 56.400 -0.005 0.000 0.819 494 E CB 0.623 30.321 29.700 -0.004 0.000 1.081 494 E HN 0.493 nan 8.360 nan 0.000 0.397 495 E N 3.326 123.523 120.200 -0.005 0.000 2.491 495 E HA 0.146 4.496 4.350 0.001 0.000 0.250 495 E C 0.582 177.178 176.600 -0.006 0.000 1.061 495 E CA 0.370 56.767 56.400 -0.005 0.000 0.942 495 E CB 0.255 29.956 29.700 0.002 0.000 0.957 495 E HN 0.802 nan 8.360 nan 0.000 0.480 496 G N 2.955 111.746 108.800 -0.016 0.000 2.168 496 G HA2 -0.216 3.745 3.960 0.001 0.000 0.197 496 G HA3 -0.216 3.745 3.960 0.001 0.000 0.197 496 G C 0.621 175.509 174.900 -0.020 0.000 0.997 496 G CA 0.081 45.173 45.100 -0.012 0.000 0.658 496 G HN 0.500 nan 8.290 nan 0.000 0.513 497 E N 0.203 120.379 120.200 -0.040 0.000 2.110 497 E HA 0.145 4.496 4.350 0.001 0.000 0.193 497 E C 1.673 178.195 176.600 -0.129 0.000 0.950 497 E CA 1.708 58.089 56.400 -0.032 0.000 0.840 497 E CB -0.077 29.615 29.700 -0.013 0.000 0.809 497 E HN 0.746 nan 8.360 nan 0.000 0.465 498 T N -1.686 112.731 114.554 -0.227 0.000 2.927 498 T HA 0.738 5.089 4.350 0.001 0.000 0.286 498 T C 0.109 174.566 174.700 -0.405 0.000 1.040 498 T CA -0.651 61.149 62.100 -0.501 0.000 1.010 498 T CB 1.921 70.660 68.868 -0.215 0.000 1.177 498 T HN 0.100 nan 8.240 nan 0.000 0.546 499 A N 0.769 123.347 122.820 -0.404 0.000 2.483 499 A HA 0.341 4.661 4.320 0.001 0.000 0.238 499 A C 0.323 177.865 177.584 -0.071 0.000 1.070 499 A CA -0.267 51.672 52.037 -0.165 0.000 0.770 499 A CB -0.593 18.367 19.000 -0.067 0.000 1.008 499 A HN 0.904 nan 8.150 nan 0.000 0.497 500 D N 1.612 121.999 120.400 -0.021 0.000 2.346 500 D HA 0.315 4.956 4.640 0.001 0.000 0.267 500 D C 0.287 176.614 176.300 0.044 0.000 1.320 500 D CA 1.012 55.024 54.000 0.020 0.000 0.951 500 D CB -0.085 40.743 40.800 0.047 0.000 1.079 500 D HN 0.617 nan 8.370 nan 0.000 0.509 501 T N 0.449 115.024 114.554 0.035 0.000 2.909 501 T HA 0.662 5.013 4.350 0.001 0.000 0.299 501 T C -0.060 174.661 174.700 0.035 0.000 1.073 501 T CA -0.771 61.358 62.100 0.049 0.000 0.999 501 T CB 1.390 70.286 68.868 0.047 0.000 1.098 501 T HN 0.227 nan 8.240 nan 0.000 0.477 502 V N -0.943 118.988 119.914 0.027 0.000 3.155 502 V HA 1.086 5.207 4.120 0.001 0.000 0.313 502 V C 0.149 176.219 176.094 -0.040 0.000 1.162 502 V CA -0.410 61.864 62.300 -0.044 0.000 1.048 502 V CB 1.389 33.110 31.823 -0.171 0.000 1.092 502 V HN 1.412 nan 8.190 nan 0.000 0.447 503 G N -1.937 106.795 108.800 -0.114 0.000 3.086 503 G HA2 0.429 4.389 3.960 0.001 0.000 0.282 503 G HA3 0.429 4.389 3.960 0.001 0.000 0.282 503 G C 0.473 175.260 174.900 -0.188 0.000 1.343 503 G CA 0.179 45.215 45.100 -0.107 0.000 0.895 503 G HN 1.127 nan 8.290 nan 0.000 0.557 504 C N -0.781 118.460 119.300 -0.099 0.000 2.393 504 C HA -0.121 4.340 4.460 0.001 0.000 0.276 504 C C 2.945 178.029 174.990 0.155 0.000 1.215 504 C CA 1.796 60.828 59.018 0.022 0.000 1.743 504 C CB -1.092 26.677 27.740 0.048 0.000 2.044 504 C HN 0.602 nan 8.230 nan 0.000 0.464 505 C N 1.065 120.410 119.300 0.076 0.000 2.481 505 C HA 0.050 4.510 4.460 0.001 0.000 0.275 505 C C 2.567 177.629 174.990 0.121 0.000 1.419 505 C CA 1.204 60.287 59.018 0.108 0.000 1.773 505 C CB -1.352 26.396 27.740 0.014 0.000 1.862 505 C HN 0.866 nan 8.230 nan 0.000 0.530 506 S N -0.371 115.361 115.700 0.053 0.000 2.572 506 S HA 0.298 4.769 4.470 0.001 0.000 0.228 506 S C 0.189 174.798 174.600 0.016 0.000 0.963 506 S CA -0.164 58.054 58.200 0.029 0.000 0.939 506 S CB -0.469 62.735 63.200 0.007 0.000 0.804 506 S HN 0.541 nan 8.310 nan 0.000 0.480 507 L N 2.526 123.754 121.223 0.008 0.000 2.490 507 L HA 0.245 4.586 4.340 0.001 0.000 0.274 507 L C 0.871 177.760 176.870 0.032 0.000 1.201 507 L CA 0.044 54.872 54.840 -0.020 0.000 0.869 507 L CB 0.420 42.440 42.059 -0.066 0.000 1.123 507 L HN 0.249 nan 8.230 nan 0.000 0.484 508 R N 1.786 122.398 120.500 0.186 0.000 2.691 508 R HA 0.278 4.618 4.340 0.001 0.000 0.259 508 R C 0.993 177.213 176.300 -0.134 0.000 1.048 508 R CA -0.924 55.155 56.100 -0.036 0.000 1.086 508 R CB 1.357 31.576 30.300 -0.136 0.000 1.166 508 R HN 0.378 nan 8.270 nan 0.000 0.526 509 V N 1.535 121.351 119.914 -0.163 0.000 2.392 509 V HA -0.280 3.840 4.120 0.001 0.000 0.249 509 V C 2.102 178.095 176.094 -0.169 0.000 1.059 509 V CA 2.306 64.511 62.300 -0.159 0.000 1.051 509 V CB -0.816 30.930 31.823 -0.128 0.000 0.658 509 V HN 0.853 nan 8.190 nan 0.000 0.455 510 E N -0.376 119.682 120.200 -0.236 0.000 2.409 510 E HA -0.228 4.123 4.350 0.001 0.000 0.198 510 E C 1.594 178.089 176.600 -0.175 0.000 1.024 510 E CA 1.376 57.640 56.400 -0.226 0.000 0.861 510 E CB -0.466 29.076 29.700 -0.263 0.000 0.788 510 E HN 0.796 nan 8.360 nan 0.000 0.521 511 H N 0.926 119.999 119.070 0.005 0.000 2.548 511 H HA 0.231 4.787 4.556 0.001 0.000 0.265 511 H C 0.540 175.901 175.328 0.055 0.000 0.969 511 H CA 0.259 56.356 56.048 0.082 0.000 1.155 511 H CB 0.094 29.895 29.762 0.065 0.000 1.394 511 H HN 0.282 nan 8.280 nan 0.000 0.570 512 I N -2.170 118.400 120.570 -0.001 0.000 2.647 512 I HA 0.446 4.616 4.170 0.001 0.000 0.295 512 I C -1.095 174.925 176.117 -0.162 0.000 1.078 512 I CA -1.219 59.980 61.300 -0.168 0.000 1.048 512 I CB 2.388 40.175 38.000 -0.355 0.000 1.239 512 I HN -0.159 nan 8.210 nan 0.000 0.421 513 N N 6.050 124.641 118.700 -0.182 0.000 2.504 513 N HA 0.473 5.213 4.740 0.001 0.000 0.280 513 N C -1.126 174.178 175.510 -0.343 0.000 1.052 513 N CA -0.396 52.522 53.050 -0.220 0.000 0.887 513 N CB 2.562 40.977 38.487 -0.118 0.000 1.323 513 N HN 0.611 nan 8.380 nan 0.000 0.509 514 L N 2.639 123.649 121.223 -0.356 0.000 2.360 514 L HA 0.252 4.593 4.340 0.001 0.000 0.276 514 L C -0.062 176.671 176.870 -0.228 0.000 1.121 514 L CA 0.068 54.762 54.840 -0.243 0.000 0.845 514 L CB 0.035 41.861 42.059 -0.389 0.000 1.143 514 L HN 0.394 nan 8.230 nan 0.000 0.452 515 H N 3.338 122.617 119.070 0.347 0.000 2.823 515 H HA 0.212 4.769 4.556 0.002 0.000 0.332 515 H C -1.916 173.481 175.328 0.114 0.000 0.980 515 H CA -1.438 54.735 56.048 0.209 0.000 1.286 515 H CB 1.851 31.666 29.762 0.089 0.000 1.541 515 H HN 0.334 nan 8.280 nan 0.000 0.521 516 P HA -0.144 nan 4.420 nan 0.000 0.216 516 P C -0.212 176.896 177.300 -0.319 0.000 1.153 516 P CA 1.158 64.102 63.100 -0.259 0.000 0.848 516 P CB 0.604 32.252 31.700 -0.087 0.000 0.787 517 E N -0.509 119.606 120.200 -0.142 0.000 2.281 517 E HA 0.416 4.767 4.350 0.001 0.000 0.266 517 E C -1.824 174.727 176.600 -0.081 0.000 0.893 517 E CA -0.490 55.822 56.400 -0.148 0.000 0.798 517 E CB 0.795 30.407 29.700 -0.148 0.000 1.245 517 E HN -0.175 nan 8.360 nan 0.000 0.410 518 L N 4.137 125.311 121.223 -0.082 0.000 2.493 518 L HA 0.327 4.668 4.340 0.001 0.000 0.265 518 L C -0.733 176.094 176.870 -0.071 0.000 0.954 518 L CA -0.100 54.685 54.840 -0.091 0.000 0.844 518 L CB 1.831 43.808 42.059 -0.137 0.000 1.302 518 L HN 0.814 nan 8.230 nan 0.000 0.405 519 D N 3.296 123.657 120.400 -0.065 0.000 2.983 519 D HA -0.200 4.441 4.640 0.001 0.000 0.225 519 D C 1.042 177.318 176.300 -0.040 0.000 1.174 519 D CA 1.443 55.416 54.000 -0.045 0.000 0.831 519 D CB -0.706 40.074 40.800 -0.033 0.000 1.104 519 D HN 1.156 nan 8.370 nan 0.000 0.421 520 G N -0.099 108.671 108.800 -0.051 0.000 2.136 520 G HA2 -0.321 3.639 3.960 0.001 0.000 0.242 520 G HA3 -0.321 3.639 3.960 0.001 0.000 0.242 520 G C 0.035 174.902 174.900 -0.054 0.000 0.989 520 G CA 0.573 45.643 45.100 -0.050 0.000 0.682 520 G HN 0.478 nan 8.290 nan 0.000 0.522 521 Q N -0.270 119.492 119.800 -0.063 0.000 2.365 521 Q HA 0.562 4.903 4.340 0.001 0.000 0.269 521 Q C -0.741 175.185 176.000 -0.123 0.000 1.061 521 Q CA -0.885 54.881 55.803 -0.063 0.000 0.816 521 Q CB 1.428 30.151 28.738 -0.025 0.000 1.325 521 Q HN 0.408 nan 8.270 nan 0.000 0.446 522 E N 0.930 121.035 120.200 -0.157 0.000 2.266 522 E HA 0.213 4.564 4.350 0.001 0.000 0.277 522 E C -1.224 175.207 176.600 -0.281 0.000 1.018 522 E CA -0.511 55.672 56.400 -0.361 0.000 0.840 522 E CB 0.272 29.721 29.700 -0.418 0.000 1.082 522 E HN 0.438 nan 8.360 nan 0.000 0.395 523 Y N -0.564 119.530 120.300 -0.345 0.000 2.988 523 Y HA -0.216 4.334 4.550 0.001 0.000 0.193 523 Y C -0.474 175.330 175.900 -0.161 0.000 1.388 523 Y CA -0.428 57.318 58.100 -0.591 0.000 0.904 523 Y CB -1.700 36.475 38.460 -0.475 0.000 1.297 523 Y HN 0.219 nan 8.280 nan 0.000 0.432 524 V N 1.710 121.655 119.914 0.051 0.000 2.498 524 V HA 0.387 4.507 4.120 0.001 0.000 0.279 524 V C 0.394 176.670 176.094 0.304 0.000 1.048 524 V CA -0.875 61.535 62.300 0.182 0.000 0.967 524 V CB 1.616 33.513 31.823 0.123 0.000 0.988 524 V HN 0.181 nan 8.190 nan 0.000 0.473 525 V N 4.430 124.468 119.914 0.206 0.000 2.334 525 V HA 0.336 4.457 4.120 0.001 0.000 0.281 525 V C 0.180 176.219 176.094 -0.091 0.000 1.016 525 V CA -0.542 61.770 62.300 0.020 0.000 0.832 525 V CB 1.398 33.171 31.823 -0.083 0.000 0.999 525 V HN 0.952 nan 8.190 nan 0.000 0.439 526 E N 4.686 124.824 120.200 -0.102 0.000 2.001 526 E HA 0.352 4.703 4.350 0.001 0.000 0.279 526 E C -1.188 175.327 176.600 -0.141 0.000 1.045 526 E CA -0.493 55.851 56.400 -0.093 0.000 0.833 526 E CB 0.474 30.212 29.700 0.062 0.000 1.077 526 E HN 0.547 nan 8.360 nan 0.000 0.397 527 F N 2.961 122.874 119.950 -0.061 0.000 2.410 527 F HA 0.193 4.720 4.527 -0.000 0.000 0.348 527 F C 0.568 176.460 175.800 0.154 0.000 1.106 527 F CA -0.136 57.941 58.000 0.129 0.000 1.163 527 F CB 1.012 40.182 39.000 0.282 0.000 1.129 527 F HN 0.350 nan 8.300 nan 0.000 0.516 528 D N 4.966 125.685 120.400 0.531 0.000 2.472 528 D HA 0.213 4.854 4.640 0.001 0.000 0.248 528 D C -1.266 175.336 176.300 0.504 0.000 1.271 528 D CA -0.135 54.137 54.000 0.453 0.000 0.888 528 D CB 0.288 41.337 40.800 0.415 0.000 1.337 528 D HN 0.233 nan 8.370 nan 0.000 0.526 529 F N -0.086 119.997 119.950 0.221 0.000 2.675 529 F HA 0.686 5.214 4.527 0.002 0.000 0.324 529 F C -1.420 174.404 175.800 0.039 0.000 1.106 529 F CA -1.287 56.727 58.000 0.023 0.000 0.970 529 F CB 1.254 40.066 39.000 -0.312 0.000 1.385 529 F HN -0.136 nan 8.300 nan 0.000 0.489 530 L N 2.045 123.370 121.223 0.171 0.000 2.280 530 L HA 0.605 4.946 4.340 0.001 0.000 0.287 530 L C 0.568 177.535 176.870 0.163 0.000 1.023 530 L CA -0.588 54.302 54.840 0.082 0.000 0.819 530 L CB 1.035 43.145 42.059 0.087 0.000 1.212 530 L HN 1.022 nan 8.230 nan 0.000 0.420 531 G N 2.516 111.359 108.800 0.072 0.000 2.582 531 G HA2 0.154 4.114 3.960 0.001 0.000 0.232 531 G HA3 0.154 4.114 3.960 0.001 0.000 0.232 531 G C -0.374 174.578 174.900 0.086 0.000 1.458 531 G CA -0.576 44.606 45.100 0.135 0.000 1.062 531 G HN 0.525 nan 8.290 nan 0.000 0.566 532 K N 0.261 120.706 120.400 0.074 0.000 2.436 532 K HA 0.046 4.366 4.320 0.001 0.000 0.275 532 K C -0.259 176.373 176.600 0.054 0.000 0.999 532 K CA 0.537 56.860 56.287 0.060 0.000 0.980 532 K CB 0.135 32.672 32.500 0.062 0.000 0.919 532 K HN 0.515 nan 8.250 nan 0.000 0.484 533 D N 1.888 122.315 120.400 0.046 0.000 3.012 533 D HA -0.168 4.473 4.640 0.001 0.000 0.222 533 D C -0.490 175.834 176.300 0.039 0.000 1.167 533 D CA 1.311 55.336 54.000 0.041 0.000 0.854 533 D CB -1.437 39.384 40.800 0.036 0.000 1.107 533 D HN 0.702 nan 8.370 nan 0.000 0.421 534 S N -1.641 114.084 115.700 0.042 0.000 3.521 534 S HA -0.263 4.207 4.470 0.001 0.000 0.328 534 S C 0.593 175.212 174.600 0.031 0.000 1.165 534 S CA 0.813 59.037 58.200 0.040 0.000 0.941 534 S CB -1.330 61.895 63.200 0.041 0.000 0.951 534 S HN 0.565 nan 8.310 nan 0.000 0.539 535 I N 1.758 122.344 120.570 0.028 0.000 2.396 535 I HA 0.169 4.340 4.170 0.001 0.000 0.289 535 I C 0.977 177.088 176.117 -0.011 0.000 1.056 535 I CA -0.152 61.158 61.300 0.017 0.000 1.365 535 I CB 0.587 38.607 38.000 0.034 0.000 1.407 535 I HN 0.176 nan 8.210 nan 0.000 0.509 536 R N 6.164 126.652 120.500 -0.021 0.000 2.442 536 R HA 0.098 4.439 4.340 0.001 0.000 0.291 536 R C -1.376 174.873 176.300 -0.086 0.000 1.069 536 R CA -0.121 55.949 56.100 -0.050 0.000 1.022 536 R CB 0.494 30.781 30.300 -0.021 0.000 0.976 536 R HN 0.530 nan 8.270 nan 0.000 0.443 537 Y N 4.773 124.836 120.300 -0.396 0.000 2.328 537 Y HA 0.258 4.809 4.550 0.001 0.000 0.337 537 Y C -1.621 174.138 175.900 -0.235 0.000 0.966 537 Y CA -0.692 57.120 58.100 -0.481 0.000 1.136 537 Y CB 0.987 38.803 38.460 -1.072 0.000 1.170 537 Y HN 0.605 nan 8.280 nan 0.000 0.470 538 Y N 6.465 126.441 120.300 -0.539 0.000 2.331 538 Y HA 0.475 5.025 4.550 0.000 0.000 0.326 538 Y C -1.644 174.026 175.900 -0.382 0.000 1.020 538 Y CA -0.844 57.082 58.100 -0.290 0.000 1.136 538 Y CB 0.985 39.354 38.460 -0.152 0.000 1.157 538 Y HN 0.734 nan 8.280 nan 0.000 0.444 539 N N 4.192 122.520 118.700 -0.620 0.000 2.455 539 N HA 0.298 5.039 4.740 0.001 0.000 0.285 539 N C -2.014 173.351 175.510 -0.243 0.000 1.080 539 N CA -0.756 52.053 53.050 -0.401 0.000 0.932 539 N CB 1.611 39.894 38.487 -0.340 0.000 1.610 539 N HN 0.564 nan 8.380 nan 0.000 0.493 540 K N 1.923 122.200 120.400 -0.205 0.000 2.300 540 K HA 0.369 4.689 4.320 0.001 0.000 0.264 540 K C -0.992 175.622 176.600 0.024 0.000 1.083 540 K CA -0.581 55.658 56.287 -0.080 0.000 0.958 540 K CB 1.657 34.115 32.500 -0.070 0.000 1.318 540 K HN 0.215 nan 8.250 nan 0.000 0.448 541 V N 4.927 124.908 119.914 0.111 0.000 2.417 541 V HA 0.365 4.485 4.120 0.001 0.000 0.291 541 V C -2.583 173.626 176.094 0.192 0.000 1.024 541 V CA -2.666 59.726 62.300 0.154 0.000 0.861 541 V CB 1.753 33.699 31.823 0.205 0.000 0.985 541 V HN 0.482 nan 8.190 nan 0.000 0.436 542 P HA 0.280 nan 4.420 nan 0.000 0.282 542 P C -0.454 177.001 177.300 0.259 0.000 1.274 542 P CA 0.109 63.319 63.100 0.184 0.000 0.770 542 P CB 1.084 32.860 31.700 0.127 0.000 0.867 543 V N 1.215 121.312 119.914 0.305 0.000 3.438 543 V HA 0.525 4.646 4.120 0.001 0.000 0.298 543 V C 0.355 176.567 176.094 0.196 0.000 1.148 543 V CA -0.700 61.805 62.300 0.342 0.000 0.994 543 V CB 0.745 32.799 31.823 0.385 0.000 1.236 543 V HN 0.237 nan 8.190 nan 0.000 0.455 544 E N -0.090 120.127 120.200 0.029 0.000 2.342 544 E HA 0.207 4.558 4.350 0.001 0.000 0.257 544 E C 0.618 177.053 176.600 -0.275 0.000 1.150 544 E CA -0.442 55.915 56.400 -0.071 0.000 0.926 544 E CB 1.134 30.761 29.700 -0.122 0.000 1.074 544 E HN 0.698 nan 8.360 nan 0.000 0.449 545 K N 0.609 120.820 120.400 -0.315 0.000 2.026 545 K HA -0.142 4.179 4.320 0.001 0.000 0.208 545 K C 1.679 178.013 176.600 -0.444 0.000 1.048 545 K CA 1.084 57.005 56.287 -0.611 0.000 0.929 545 K CB 0.192 32.493 32.500 -0.332 0.000 0.713 545 K HN 0.148 nan 8.250 nan 0.000 0.439 546 R N 0.364 120.698 120.500 -0.276 0.000 2.148 546 R HA -0.034 4.307 4.340 0.001 0.000 0.223 546 R C 2.235 178.276 176.300 -0.431 0.000 1.088 546 R CA 0.697 56.659 56.100 -0.231 0.000 0.985 546 R CB -0.855 29.453 30.300 0.013 0.000 0.880 546 R HN 0.136 nan 8.270 nan 0.000 0.451 547 V N 0.653 120.155 119.914 -0.686 0.000 2.358 547 V HA -0.189 3.932 4.120 0.001 0.000 0.246 547 V C 2.046 177.916 176.094 -0.375 0.000 1.047 547 V CA 1.451 63.291 62.300 -0.767 0.000 1.035 547 V CB -0.644 30.634 31.823 -0.908 0.000 0.658 547 V HN 0.073 nan 8.190 nan 0.000 0.452 548 F N 0.975 120.689 119.950 -0.394 0.000 2.146 548 F HA -0.100 4.429 4.527 0.003 0.000 0.298 548 F C 2.422 178.056 175.800 -0.277 0.000 1.096 548 F CA 1.521 59.364 58.000 -0.260 0.000 1.275 548 F CB -0.092 38.770 39.000 -0.231 0.000 1.008 548 F HN -0.056 nan 8.300 nan 0.000 0.480 549 K N 0.259 120.565 120.400 -0.156 0.000 2.148 549 K HA -0.125 4.195 4.320 0.001 0.000 0.204 549 K C 1.752 178.133 176.600 -0.365 0.000 1.050 549 K CA 0.919 57.090 56.287 -0.193 0.000 0.942 549 K CB -0.644 31.773 32.500 -0.138 0.000 0.724 549 K HN 0.345 nan 8.250 nan 0.000 0.446 550 N N 1.020 119.428 118.700 -0.486 0.000 2.171 550 N HA -0.045 4.696 4.740 0.001 0.000 0.184 550 N C 1.965 176.660 175.510 -1.359 0.000 1.021 550 N CA 0.708 53.261 53.050 -0.829 0.000 0.854 550 N CB -0.075 38.030 38.487 -0.636 0.000 0.994 550 N HN 0.128 nan 8.380 nan 0.000 0.426 551 L N 1.280 122.008 121.223 -0.825 0.000 2.201 551 L HA -0.121 4.219 4.340 0.001 0.000 0.212 551 L C 2.348 178.904 176.870 -0.525 0.000 1.105 551 L CA 0.880 55.365 54.840 -0.591 0.000 0.775 551 L CB -0.246 41.597 42.059 -0.361 0.000 0.913 551 L HN 0.172 nan 8.230 nan 0.000 0.440 552 Q N -0.546 118.926 119.800 -0.547 0.000 2.123 552 Q HA -0.173 4.168 4.340 0.001 0.000 0.199 552 Q C 2.177 178.004 176.000 -0.288 0.000 0.966 552 Q CA 1.066 56.635 55.803 -0.389 0.000 0.845 552 Q CB 0.009 28.549 28.738 -0.330 0.000 0.907 552 Q HN 0.350 nan 8.270 nan 0.000 0.439 553 L N -0.671 120.328 121.223 -0.374 0.000 2.291 553 L HA -0.085 4.256 4.340 0.001 0.000 0.214 553 L C 1.527 178.382 176.870 -0.025 0.000 1.120 553 L CA 1.297 56.002 54.840 -0.224 0.000 0.799 553 L CB -0.137 41.768 42.059 -0.257 0.000 0.925 553 L HN 0.159 nan 8.230 nan 0.000 0.446 554 F N -1.900 117.987 119.950 -0.105 0.000 2.569 554 F HA 0.077 4.605 4.527 0.002 0.000 0.295 554 F C 2.121 177.839 175.800 -0.135 0.000 1.115 554 F CA 0.395 58.331 58.000 -0.106 0.000 1.450 554 F CB -0.917 38.008 39.000 -0.125 0.000 1.107 554 F HN 0.041 nan 8.300 nan 0.000 0.563 555 M N -0.664 118.930 119.600 -0.010 0.000 2.556 555 M HA 0.024 4.505 4.480 0.001 0.000 0.245 555 M C 0.340 176.605 176.300 -0.058 0.000 1.128 555 M CA 0.407 55.666 55.300 -0.068 0.000 1.069 555 M CB -0.130 32.389 32.600 -0.134 0.000 1.469 555 M HN -0.088 nan 8.290 nan 0.000 0.494 556 E N 2.560 122.735 120.200 -0.042 0.000 2.392 556 E HA -0.032 4.318 4.350 0.001 0.000 0.264 556 E C 0.400 176.988 176.600 -0.019 0.000 1.024 556 E CA 0.001 56.381 56.400 -0.034 0.000 0.903 556 E CB 0.256 29.939 29.700 -0.029 0.000 0.963 556 E HN 0.383 nan 8.360 nan 0.000 0.432 557 N N 1.553 120.240 118.700 -0.022 0.000 2.681 557 N HA -0.272 4.469 4.740 0.001 0.000 0.250 557 N C -1.073 174.425 175.510 -0.021 0.000 1.133 557 N CA 1.251 54.290 53.050 -0.018 0.000 0.732 557 N CB -0.993 37.487 38.487 -0.011 0.000 1.107 557 N HN 0.342 nan 8.380 nan 0.000 0.559 558 K N 0.035 120.418 120.400 -0.029 0.000 2.259 558 K HA 0.337 4.657 4.320 0.001 0.000 0.249 558 K C 0.070 176.645 176.600 -0.042 0.000 0.942 558 K CA -0.754 55.512 56.287 -0.034 0.000 0.816 558 K CB 1.503 33.979 32.500 -0.040 0.000 1.155 558 K HN 0.051 nan 8.250 nan 0.000 0.428 559 Q N 1.246 121.022 119.800 -0.041 0.000 2.260 559 Q HA 0.152 4.492 4.340 0.001 0.000 0.238 559 Q C -1.838 174.127 176.000 -0.058 0.000 0.948 559 Q CA -1.818 53.960 55.803 -0.043 0.000 0.895 559 Q CB 0.877 29.595 28.738 -0.033 0.000 1.218 559 Q HN 0.302 nan 8.270 nan 0.000 0.470 560 P HA -0.182 nan 4.420 nan 0.000 0.218 560 P C 0.206 177.444 177.300 -0.103 0.000 1.146 560 P CA 1.450 64.497 63.100 -0.089 0.000 0.813 560 P CB 0.385 32.039 31.700 -0.077 0.000 0.778 561 E N -1.111 119.047 120.200 -0.071 0.000 2.285 561 E HA -0.034 4.316 4.350 0.001 0.000 0.194 561 E C 0.311 176.880 176.600 -0.053 0.000 0.997 561 E CA 0.432 56.796 56.400 -0.059 0.000 0.845 561 E CB -0.550 29.129 29.700 -0.035 0.000 0.782 561 E HN 0.350 nan 8.360 nan 0.000 0.491 562 D N 1.604 121.971 120.400 -0.055 0.000 2.362 562 D HA 0.057 4.698 4.640 0.001 0.000 0.242 562 D C -0.351 175.914 176.300 -0.059 0.000 1.132 562 D CA -0.066 53.905 54.000 -0.048 0.000 0.907 562 D CB 0.488 41.262 40.800 -0.045 0.000 1.195 562 D HN -0.105 nan 8.370 nan 0.000 0.429 563 D N 0.997 121.370 120.400 -0.045 0.000 2.390 563 D HA -0.004 4.636 4.640 0.001 0.000 0.249 563 D C 1.142 177.388 176.300 -0.091 0.000 1.144 563 D CA -0.360 53.611 54.000 -0.048 0.000 0.880 563 D CB 1.280 42.069 40.800 -0.018 0.000 1.182 563 D HN 0.202 nan 8.370 nan 0.000 0.451 564 L N 3.051 124.178 121.223 -0.161 0.000 1.994 564 L HA -0.055 4.285 4.340 0.001 0.000 0.208 564 L C 0.641 177.297 176.870 -0.356 0.000 1.071 564 L CA 1.714 56.366 54.840 -0.313 0.000 0.745 564 L CB -0.216 41.526 42.059 -0.529 0.000 0.892 564 L HN 0.226 nan 8.230 nan 0.000 0.431 565 F N 2.037 121.931 119.950 -0.092 0.000 2.509 565 F HA 0.248 4.775 4.527 0.001 0.000 0.344 565 F C 0.423 176.122 175.800 -0.167 0.000 1.197 565 F CA -1.875 56.003 58.000 -0.203 0.000 1.294 565 F CB -1.101 37.796 39.000 -0.171 0.000 1.643 565 F HN 0.213 nan 8.300 nan 0.000 0.596 566 D N 0.442 120.829 120.400 -0.022 0.000 2.371 566 D HA 0.170 4.811 4.640 0.001 0.000 0.242 566 D C 0.715 176.985 176.300 -0.050 0.000 1.218 566 D CA -0.344 53.638 54.000 -0.030 0.000 0.945 566 D CB 0.680 41.456 40.800 -0.039 0.000 1.137 566 D HN 0.514 nan 8.370 nan 0.000 0.464 567 R N -2.609 117.866 120.500 -0.042 0.000 3.994 567 R HA -0.227 4.114 4.340 0.001 0.000 0.403 567 R C -0.509 175.755 176.300 -0.061 0.000 1.126 567 R CA 0.725 56.794 56.100 -0.051 0.000 1.143 567 R CB -1.968 28.294 30.300 -0.064 0.000 1.695 567 R HN 0.476 nan 8.270 nan 0.000 0.555 568 L N 1.210 122.404 121.223 -0.049 0.000 2.470 568 L HA 0.507 4.847 4.340 0.001 0.000 0.268 568 L C -0.583 176.271 176.870 -0.028 0.000 0.964 568 L CA -0.447 54.357 54.840 -0.061 0.000 0.839 568 L CB 1.547 43.539 42.059 -0.112 0.000 1.276 568 L HN 0.260 nan 8.230 nan 0.000 0.403 569 N N 0.953 119.633 118.700 -0.033 0.000 3.167 569 N HA 0.347 5.087 4.740 0.001 0.000 0.323 569 N C 0.030 175.526 175.510 -0.023 0.000 1.478 569 N CA -0.127 52.913 53.050 -0.016 0.000 0.753 569 N CB 1.101 39.582 38.487 -0.009 0.000 1.721 569 N HN 0.541 nan 8.380 nan 0.000 0.618 570 T N -3.393 111.155 114.554 -0.011 0.000 2.867 570 T HA 0.018 4.368 4.350 0.001 0.000 0.268 570 T C 1.928 176.626 174.700 -0.002 0.000 1.057 570 T CA 1.164 63.259 62.100 -0.008 0.000 1.136 570 T CB -0.907 67.962 68.868 0.001 0.000 0.874 570 T HN 0.690 nan 8.240 nan 0.000 0.466 571 G N 1.159 109.958 108.800 -0.002 0.000 2.421 571 G HA2 0.061 4.022 3.960 0.001 0.000 0.217 571 G HA3 0.061 4.022 3.960 0.001 0.000 0.217 571 G C 1.472 176.374 174.900 0.003 0.000 1.143 571 G CA 0.367 45.468 45.100 0.002 0.000 0.784 571 G HN 0.556 nan 8.290 nan 0.000 0.541 572 I N -0.139 120.427 120.570 -0.007 0.000 2.333 572 I HA -0.006 4.164 4.170 0.001 0.000 0.246 572 I C 2.460 178.580 176.117 0.005 0.000 1.106 572 I CA 0.290 61.583 61.300 -0.011 0.000 1.411 572 I CB -0.068 37.911 38.000 -0.036 0.000 1.082 572 I HN 0.155 nan 8.210 nan 0.000 0.420 573 L N 1.110 122.328 121.223 -0.009 0.000 2.056 573 L HA -0.147 4.194 4.340 0.001 0.000 0.207 573 L C 1.997 178.901 176.870 0.058 0.000 1.078 573 L CA 1.956 56.801 54.840 0.008 0.000 0.749 573 L CB -0.794 41.239 42.059 -0.043 0.000 0.901 573 L HN 0.181 nan 8.230 nan 0.000 0.433 574 N N -0.357 118.367 118.700 0.039 0.000 2.396 574 N HA -0.143 4.598 4.740 0.001 0.000 0.180 574 N C 1.737 177.273 175.510 0.044 0.000 1.028 574 N CA 0.708 53.785 53.050 0.045 0.000 0.893 574 N CB -0.068 38.439 38.487 0.033 0.000 0.967 574 N HN 0.277 nan 8.380 nan 0.000 0.440 575 K N 0.197 120.627 120.400 0.050 0.000 2.167 575 K HA -0.026 4.295 4.320 0.001 0.000 0.203 575 K C 1.912 178.562 176.600 0.083 0.000 1.052 575 K CA 0.946 57.263 56.287 0.049 0.000 0.956 575 K CB -0.194 32.329 32.500 0.038 0.000 0.735 575 K HN 0.347 nan 8.250 nan 0.000 0.451 576 H N -0.406 118.662 119.070 -0.003 0.000 2.372 576 H HA 0.027 4.584 4.556 0.001 0.000 0.301 576 H C 1.635 176.975 175.328 0.020 0.000 1.065 576 H CA 1.199 57.248 56.048 0.001 0.000 1.364 576 H CB 0.234 29.989 29.762 -0.011 0.000 1.406 576 H HN 0.112 nan 8.280 nan 0.000 0.521 577 L N 0.810 122.002 121.223 -0.052 0.000 2.275 577 L HA -0.146 4.195 4.340 0.001 0.000 0.215 577 L C 2.542 179.380 176.870 -0.054 0.000 1.119 577 L CA 0.843 55.642 54.840 -0.067 0.000 0.790 577 L CB -0.142 41.958 42.059 0.067 0.000 0.919 577 L HN 0.277 nan 8.230 nan 0.000 0.443 578 Q N -0.142 119.638 119.800 -0.033 0.000 2.269 578 Q HA -0.134 4.207 4.340 0.001 0.000 0.201 578 Q C 1.496 177.471 176.000 -0.042 0.000 0.946 578 Q CA 1.189 56.976 55.803 -0.026 0.000 0.877 578 Q CB 0.124 28.858 28.738 -0.007 0.000 0.963 578 Q HN 0.345 nan 8.270 nan 0.000 0.472 579 D N -0.772 119.593 120.400 -0.057 0.000 2.323 579 D HA 0.007 4.648 4.640 0.001 0.000 0.209 579 D C 1.431 177.682 176.300 -0.082 0.000 0.973 579 D CA 0.464 54.434 54.000 -0.051 0.000 0.874 579 D CB 0.357 41.150 40.800 -0.011 0.000 0.930 579 D HN 0.317 nan 8.370 nan 0.000 0.521 580 L N -0.846 120.296 121.223 -0.135 0.000 2.130 580 L HA 0.194 4.535 4.340 0.001 0.000 0.200 580 L C 1.151 177.973 176.870 -0.081 0.000 1.075 580 L CA 0.521 55.287 54.840 -0.123 0.000 0.768 580 L CB 0.131 42.089 42.059 -0.168 0.000 0.933 580 L HN -0.025 nan 8.230 nan 0.000 0.451 581 M N -0.006 119.549 119.600 -0.075 0.000 2.386 581 M HA 0.310 4.791 4.480 0.001 0.000 0.293 581 M C -1.379 174.887 176.300 -0.056 0.000 1.120 581 M CA -0.654 54.606 55.300 -0.067 0.000 0.909 581 M CB 2.559 35.109 32.600 -0.082 0.000 1.661 581 M HN -0.108 nan 8.290 nan 0.000 0.452 582 E N 1.972 122.141 120.200 -0.052 0.000 2.366 582 E HA 0.396 4.747 4.350 0.001 0.000 0.266 582 E C 0.858 177.431 176.600 -0.044 0.000 1.015 582 E CA 1.405 57.779 56.400 -0.044 0.000 0.906 582 E CB 0.326 30.001 29.700 -0.043 0.000 0.979 582 E HN 0.894 nan 8.360 nan 0.000 0.443 583 G N 2.574 111.353 108.800 -0.035 0.000 2.143 583 G HA2 -0.283 3.678 3.960 0.001 0.000 0.248 583 G HA3 -0.283 3.678 3.960 0.001 0.000 0.248 583 G C -0.268 174.616 174.900 -0.026 0.000 0.991 583 G CA 0.038 45.119 45.100 -0.032 0.000 0.689 583 G HN 0.404 nan 8.290 nan 0.000 0.522 584 L N 2.439 123.648 121.223 -0.023 0.000 2.276 584 L HA 0.790 5.131 4.340 0.001 0.000 0.286 584 L C 0.755 177.648 176.870 0.039 0.000 1.061 584 L CA 0.519 55.354 54.840 -0.008 0.000 0.807 584 L CB 1.173 43.218 42.059 -0.023 0.000 1.177 584 L HN 0.481 nan 8.230 nan 0.000 0.429 585 T N 1.330 115.924 114.554 0.067 0.000 2.888 585 T HA 0.685 5.036 4.350 0.001 0.000 0.288 585 T C 0.895 175.706 174.700 0.185 0.000 1.063 585 T CA -0.276 61.881 62.100 0.095 0.000 1.010 585 T CB 1.304 70.207 68.868 0.060 0.000 1.214 585 T HN 0.571 nan 8.240 nan 0.000 0.533 586 A N 0.579 123.499 122.820 0.167 0.000 2.015 586 A HA -0.017 4.303 4.320 0.001 0.000 0.219 586 A C 2.115 179.850 177.584 0.253 0.000 1.163 586 A CA 1.619 53.784 52.037 0.213 0.000 0.646 586 A CB -0.906 18.141 19.000 0.079 0.000 0.806 586 A HN 0.947 nan 8.150 nan 0.000 0.448 587 K N -0.297 120.205 120.400 0.171 0.000 2.432 587 K HA 0.079 4.400 4.320 0.001 0.000 0.196 587 K C 1.044 177.749 176.600 0.174 0.000 1.038 587 K CA 1.126 57.504 56.287 0.152 0.000 0.986 587 K CB -0.222 32.335 32.500 0.095 0.000 0.782 587 K HN 0.165 nan 8.250 nan 0.000 0.485 588 V N 0.780 120.798 119.914 0.173 0.000 2.809 588 V HA -0.130 3.991 4.120 0.001 0.000 0.256 588 V C 1.645 177.809 176.094 0.117 0.000 1.080 588 V CA 1.233 63.593 62.300 0.100 0.000 1.102 588 V CB -0.763 31.056 31.823 -0.006 0.000 0.705 588 V HN 0.222 nan 8.190 nan 0.000 0.475 589 F N 0.274 120.319 119.950 0.159 0.000 2.259 589 F HA -0.042 4.486 4.527 0.002 0.000 0.298 589 F C 2.566 178.499 175.800 0.223 0.000 1.088 589 F CA 1.489 59.623 58.000 0.222 0.000 1.358 589 F CB -0.260 38.837 39.000 0.162 0.000 1.040 589 F HN -0.049 nan 8.300 nan 0.000 0.505 590 R N -0.324 120.367 120.500 0.318 0.000 2.073 590 R HA -0.099 4.242 4.340 0.001 0.000 0.229 590 R C 2.054 178.459 176.300 0.174 0.000 1.120 590 R CA 1.782 58.001 56.100 0.198 0.000 0.967 590 R CB -0.398 29.992 30.300 0.150 0.000 0.862 590 R HN 0.142 nan 8.270 nan 0.000 0.436 591 T N 0.036 114.712 114.554 0.203 0.000 2.777 591 T HA -0.180 4.171 4.350 0.001 0.000 0.266 591 T C 1.306 176.158 174.700 0.252 0.000 1.040 591 T CA 1.388 63.625 62.100 0.229 0.000 1.141 591 T CB -0.429 68.575 68.868 0.225 0.000 0.868 591 T HN 0.343 nan 8.240 nan 0.000 0.444 592 Y N 2.480 122.881 120.300 0.168 0.000 2.114 592 Y HA -0.165 4.385 4.550 0.001 0.000 0.284 592 Y C 2.017 177.964 175.900 0.078 0.000 1.143 592 Y CA 1.423 59.636 58.100 0.188 0.000 1.135 592 Y CB -0.891 37.637 38.460 0.113 0.000 0.980 592 Y HN 0.215 nan 8.280 nan 0.000 0.499 593 N N 0.053 118.658 118.700 -0.158 0.000 2.120 593 N HA -0.181 4.559 4.740 0.001 0.000 0.188 593 N C 2.003 177.379 175.510 -0.224 0.000 1.024 593 N CA 1.247 54.139 53.050 -0.263 0.000 0.852 593 N CB -0.364 38.112 38.487 -0.019 0.000 1.003 593 N HN 0.513 nan 8.380 nan 0.000 0.424 594 A N 0.380 123.128 122.820 -0.120 0.000 1.855 594 A HA -0.100 4.221 4.320 0.001 0.000 0.215 594 A C 2.322 179.779 177.584 -0.212 0.000 1.191 594 A CA 1.558 53.528 52.037 -0.112 0.000 0.613 594 A CB -0.736 18.258 19.000 -0.009 0.000 0.829 594 A HN 0.196 nan 8.150 nan 0.000 0.442 595 S N -0.601 114.921 115.700 -0.296 0.000 2.368 595 S HA -0.133 4.338 4.470 0.001 0.000 0.225 595 S C 1.828 176.033 174.600 -0.659 0.000 1.030 595 S CA 1.449 59.316 58.200 -0.555 0.000 0.999 595 S CB -0.373 62.283 63.200 -0.906 0.000 0.844 595 S HN 0.480 nan 8.310 nan 0.000 0.459 596 I N 1.647 121.832 120.570 -0.642 0.000 2.546 596 I HA -0.104 4.067 4.170 0.001 0.000 0.255 596 I C 2.055 178.010 176.117 -0.271 0.000 1.163 596 I CA 1.307 62.352 61.300 -0.425 0.000 1.457 596 I CB -0.590 37.161 38.000 -0.414 0.000 1.092 596 I HN 0.175 nan 8.210 nan 0.000 0.434 597 T N 0.456 114.851 114.554 -0.266 0.000 2.857 597 T HA -0.110 4.240 4.350 0.001 0.000 0.266 597 T C 1.783 176.368 174.700 -0.192 0.000 1.048 597 T CA 1.421 63.407 62.100 -0.189 0.000 1.139 597 T CB -0.300 68.469 68.868 -0.165 0.000 0.874 597 T HN 0.278 nan 8.240 nan 0.000 0.455 598 L N 1.181 122.264 121.223 -0.232 0.000 2.027 598 L HA -0.017 4.323 4.340 0.001 0.000 0.206 598 L C 2.578 179.319 176.870 -0.215 0.000 1.074 598 L CA 1.809 56.491 54.840 -0.262 0.000 0.745 598 L CB -0.679 41.207 42.059 -0.287 0.000 0.898 598 L HN 0.200 nan 8.230 nan 0.000 0.433 599 Q N -0.951 118.749 119.800 -0.166 0.000 2.061 599 Q HA -0.296 4.044 4.340 0.001 0.000 0.204 599 Q C 2.309 178.291 176.000 -0.031 0.000 0.984 599 Q CA 2.214 57.979 55.803 -0.062 0.000 0.846 599 Q CB -0.306 28.415 28.738 -0.029 0.000 0.902 599 Q HN 0.722 nan 8.270 nan 0.000 0.421 600 Q N -0.422 119.343 119.800 -0.058 0.000 2.020 600 Q HA -0.232 4.109 4.340 0.001 0.000 0.202 600 Q C 2.019 177.994 176.000 -0.042 0.000 0.982 600 Q CA 1.509 57.291 55.803 -0.034 0.000 0.838 600 Q CB -0.043 28.665 28.738 -0.050 0.000 0.899 600 Q HN 0.465 nan 8.270 nan 0.000 0.423 601 Q N 0.104 119.848 119.800 -0.092 0.000 2.224 601 Q HA -0.053 4.288 4.340 0.001 0.000 0.203 601 Q C 2.263 178.189 176.000 -0.124 0.000 0.970 601 Q CA 0.740 56.475 55.803 -0.112 0.000 0.865 601 Q CB 0.040 28.685 28.738 -0.155 0.000 0.922 601 Q HN 0.471 nan 8.270 nan 0.000 0.445 602 L N 0.203 121.343 121.223 -0.138 0.000 2.109 602 L HA -0.166 4.174 4.340 0.001 0.000 0.207 602 L C 2.288 179.217 176.870 0.099 0.000 1.086 602 L CA 1.061 55.825 54.840 -0.126 0.000 0.760 602 L CB -0.134 41.812 42.059 -0.188 0.000 0.910 602 L HN 0.106 nan 8.230 nan 0.000 0.437 603 K N -0.077 120.396 120.400 0.122 0.000 2.097 603 K HA -0.152 4.169 4.320 0.001 0.000 0.205 603 K C 1.950 178.614 176.600 0.107 0.000 1.050 603 K CA 1.213 57.607 56.287 0.178 0.000 0.938 603 K CB 0.061 32.644 32.500 0.139 0.000 0.718 603 K HN 0.282 nan 8.250 nan 0.000 0.442 604 E N 0.072 120.296 120.200 0.040 0.000 2.216 604 E HA -0.052 4.298 4.350 0.001 0.000 0.192 604 E C 1.428 178.019 176.600 -0.015 0.000 0.988 604 E CA 0.664 57.071 56.400 0.012 0.000 0.834 604 E CB 0.250 29.945 29.700 -0.007 0.000 0.772 604 E HN 0.228 nan 8.360 nan 0.000 0.479 605 L N 0.205 121.404 121.223 -0.040 0.000 2.590 605 L HA 0.123 4.464 4.340 0.001 0.000 0.227 605 L C 0.379 177.195 176.870 -0.090 0.000 1.099 605 L CA 0.120 54.919 54.840 -0.069 0.000 0.872 605 L CB 0.574 42.574 42.059 -0.099 0.000 1.088 605 L HN -0.093 nan 8.230 nan 0.000 0.479 606 T N 1.147 115.640 114.554 -0.102 0.000 2.767 606 T HA 0.649 5.000 4.350 0.001 0.000 0.288 606 T C -0.001 174.466 174.700 -0.388 0.000 0.963 606 T CA -0.393 61.531 62.100 -0.293 0.000 1.019 606 T CB 1.994 70.602 68.868 -0.434 0.000 0.923 606 T HN 0.162 nan 8.240 nan 0.000 0.468 607 A N 4.418 127.006 122.820 -0.387 0.000 2.350 607 A HA 0.720 5.040 4.320 0.001 0.000 0.324 607 A C -1.851 175.592 177.584 -0.235 0.000 1.118 607 A CA -1.950 49.952 52.037 -0.224 0.000 0.783 607 A CB 0.987 19.927 19.000 -0.099 0.000 1.236 607 A HN 0.502 nan 8.150 nan 0.000 0.457 608 P HA -0.117 nan 4.420 nan 0.000 0.218 608 P C 0.271 177.637 177.300 0.110 0.000 1.148 608 P CA 1.221 64.465 63.100 0.239 0.000 0.822 608 P CB 0.269 32.128 31.700 0.265 0.000 0.784 609 D N -1.184 119.240 120.400 0.041 0.000 2.355 609 D HA -0.017 4.624 4.640 0.001 0.000 0.218 609 D C 0.610 176.911 176.300 0.002 0.000 1.004 609 D CA 0.689 54.703 54.000 0.023 0.000 0.880 609 D CB -0.091 40.717 40.800 0.015 0.000 0.911 609 D HN 0.280 nan 8.370 nan 0.000 0.528 610 E N 1.225 121.410 120.200 -0.025 0.000 2.349 610 E HA 0.151 4.502 4.350 0.001 0.000 0.262 610 E C 0.333 176.922 176.600 -0.019 0.000 1.088 610 E CA -0.341 56.038 56.400 -0.035 0.000 0.899 610 E CB 0.832 30.492 29.700 -0.068 0.000 1.044 610 E HN 0.317 nan 8.360 nan 0.000 0.420 611 N N 0.428 119.120 118.700 -0.012 0.000 2.434 611 N HA 0.130 4.871 4.740 0.001 0.000 0.266 611 N C 1.072 176.581 175.510 -0.002 0.000 1.223 611 N CA -0.684 52.364 53.050 -0.004 0.000 0.972 611 N CB 0.881 39.368 38.487 -0.001 0.000 1.207 611 N HN 0.218 nan 8.380 nan 0.000 0.525 612 I N -0.609 119.962 120.570 0.002 0.000 2.208 612 I HA -0.134 4.037 4.170 0.001 0.000 0.245 612 I C -0.740 175.391 176.117 0.023 0.000 1.097 612 I CA 1.376 62.680 61.300 0.007 0.000 1.363 612 I CB -2.429 35.571 38.000 -0.001 0.000 1.051 612 I HN 0.561 nan 8.210 nan 0.000 0.413 613 P HA 0.009 nan 4.420 nan 0.000 0.225 613 P C 1.480 178.794 177.300 0.024 0.000 1.156 613 P CA 1.235 64.346 63.100 0.020 0.000 0.787 613 P CB 0.102 31.808 31.700 0.010 0.000 0.802 614 A N -0.542 122.289 122.820 0.017 0.000 2.072 614 A HA -0.053 4.268 4.320 0.001 0.000 0.216 614 A C 2.023 179.622 177.584 0.026 0.000 1.156 614 A CA 1.102 53.145 52.037 0.010 0.000 0.701 614 A CB -0.660 18.336 19.000 -0.006 0.000 0.816 614 A HN 0.085 nan 8.150 nan 0.000 0.458 615 K N -0.423 120.011 120.400 0.058 0.000 2.228 615 K HA 0.161 4.482 4.320 0.001 0.000 0.202 615 K C 1.442 178.214 176.600 0.285 0.000 1.051 615 K CA 0.775 57.155 56.287 0.154 0.000 0.960 615 K CB -0.149 32.417 32.500 0.111 0.000 0.743 615 K HN 0.500 nan 8.250 nan 0.000 0.458 616 I N 1.088 121.767 120.570 0.181 0.000 2.394 616 I HA -0.241 3.930 4.170 0.001 0.000 0.251 616 I C 2.172 178.331 176.117 0.071 0.000 1.136 616 I CA 0.771 62.150 61.300 0.131 0.000 1.425 616 I CB -0.060 37.981 38.000 0.068 0.000 1.079 616 I HN 0.181 nan 8.210 nan 0.000 0.425 617 L N 0.018 121.266 121.223 0.042 0.000 2.017 617 L HA -0.213 4.128 4.340 0.001 0.000 0.208 617 L C 2.613 179.465 176.870 -0.029 0.000 1.073 617 L CA 1.542 56.384 54.840 0.003 0.000 0.745 617 L CB -0.114 41.943 42.059 -0.004 0.000 0.894 617 L HN 0.179 nan 8.230 nan 0.000 0.432 618 S N -1.086 114.599 115.700 -0.025 0.000 2.399 618 S HA -0.232 4.238 4.470 0.001 0.000 0.231 618 S C 1.661 176.135 174.600 -0.210 0.000 1.022 618 S CA 1.325 59.475 58.200 -0.084 0.000 0.983 618 S CB -0.454 62.722 63.200 -0.040 0.000 0.803 618 S HN 0.573 nan 8.310 nan 0.000 0.480 619 Y N 2.684 122.759 120.300 -0.376 0.000 2.163 619 Y HA -0.077 4.473 4.550 0.001 0.000 0.288 619 Y C 1.788 177.469 175.900 -0.365 0.000 1.136 619 Y CA 1.571 59.296 58.100 -0.625 0.000 1.147 619 Y CB -0.578 37.389 38.460 -0.821 0.000 0.987 619 Y HN 0.283 nan 8.280 nan 0.000 0.509 620 N N -0.572 118.058 118.700 -0.116 0.000 2.381 620 N HA -0.111 4.629 4.740 0.001 0.000 0.182 620 N C 1.749 177.163 175.510 -0.159 0.000 1.025 620 N CA 0.278 53.268 53.050 -0.100 0.000 0.888 620 N CB -0.047 38.438 38.487 -0.003 0.000 0.965 620 N HN 0.227 nan 8.380 nan 0.000 0.438 621 R N 0.540 120.935 120.500 -0.174 0.000 2.161 621 R HA 0.129 4.470 4.340 0.001 0.000 0.213 621 R C 1.866 178.046 176.300 -0.199 0.000 1.055 621 R CA 0.598 56.608 56.100 -0.152 0.000 0.996 621 R CB -0.014 30.215 30.300 -0.118 0.000 0.901 621 R HN 0.206 nan 8.270 nan 0.000 0.456 622 A N 0.469 123.106 122.820 -0.305 0.000 1.935 622 A HA -0.097 4.224 4.320 0.001 0.000 0.214 622 A C 1.792 179.164 177.584 -0.353 0.000 1.178 622 A CA 1.049 52.880 52.037 -0.344 0.000 0.640 622 A CB -0.474 18.241 19.000 -0.476 0.000 0.825 622 A HN 0.368 nan 8.150 nan 0.000 0.447 623 N N -0.962 117.485 118.700 -0.422 0.000 2.244 623 N HA -0.121 4.620 4.740 0.001 0.000 0.183 623 N C 2.023 177.433 175.510 -0.166 0.000 1.016 623 N CA 0.640 53.498 53.050 -0.320 0.000 0.866 623 N CB -0.096 38.203 38.487 -0.314 0.000 0.980 623 N HN 0.445 nan 8.380 nan 0.000 0.430 624 R N 0.270 120.681 120.500 -0.148 0.000 2.081 624 R HA -0.064 4.277 4.340 0.001 0.000 0.235 624 R C 2.057 178.304 176.300 -0.088 0.000 1.131 624 R CA 1.343 57.388 56.100 -0.092 0.000 0.960 624 R CB -0.178 30.071 30.300 -0.084 0.000 0.856 624 R HN 0.214 nan 8.270 nan 0.000 0.436 625 A N -0.003 122.749 122.820 -0.113 0.000 1.972 625 A HA -0.087 4.234 4.320 0.001 0.000 0.219 625 A C 2.158 179.682 177.584 -0.100 0.000 1.169 625 A CA 1.280 53.256 52.037 -0.102 0.000 0.635 625 A CB -0.247 18.686 19.000 -0.113 0.000 0.810 625 A HN 0.206 nan 8.150 nan 0.000 0.446 626 V N -0.466 119.380 119.914 -0.113 0.000 2.453 626 V HA -0.155 3.966 4.120 0.001 0.000 0.247 626 V C 2.932 178.979 176.094 -0.078 0.000 1.048 626 V CA 1.694 63.934 62.300 -0.100 0.000 1.049 626 V CB -0.972 30.788 31.823 -0.106 0.000 0.672 626 V HN 0.582 nan 8.190 nan 0.000 0.457 627 A N -0.333 122.460 122.820 -0.044 0.000 2.014 627 A HA -0.025 4.296 4.320 0.001 0.000 0.218 627 A C 2.137 179.678 177.584 -0.072 0.000 1.163 627 A CA 1.212 53.244 52.037 -0.010 0.000 0.652 627 A CB -0.403 18.636 19.000 0.064 0.000 0.808 627 A HN 0.505 nan 8.150 nan 0.000 0.449 628 I N -0.643 119.885 120.570 -0.070 0.000 2.353 628 I HA -0.163 4.008 4.170 0.001 0.000 0.248 628 I C 2.419 178.488 176.117 -0.080 0.000 1.119 628 I CA 1.065 62.323 61.300 -0.070 0.000 1.417 628 I CB -0.136 37.825 38.000 -0.064 0.000 1.078 628 I HN 0.475 nan 8.210 nan 0.000 0.421 629 L N 0.057 121.230 121.223 -0.084 0.000 2.056 629 L HA -0.177 4.163 4.340 0.001 0.000 0.207 629 L C 2.220 179.041 176.870 -0.082 0.000 1.078 629 L CA 1.784 56.585 54.840 -0.065 0.000 0.749 629 L CB -0.294 41.725 42.059 -0.067 0.000 0.901 629 L HN 0.225 nan 8.230 nan 0.000 0.433 630 C N 0.797 119.980 119.300 -0.196 0.000 2.576 630 C HA 0.122 4.583 4.460 0.001 0.000 0.267 630 C C 1.337 176.089 174.990 -0.396 0.000 1.364 630 C CA 0.372 59.174 59.018 -0.360 0.000 1.723 630 C CB -2.147 25.189 27.740 -0.674 0.000 1.778 630 C HN 0.821 nan 8.230 nan 0.000 0.572 631 N N 0.731 119.312 118.700 -0.199 0.000 2.740 631 N HA -0.198 4.543 4.740 0.001 0.000 0.248 631 N C -0.716 174.790 175.510 -0.007 0.000 1.062 631 N CA 0.115 53.130 53.050 -0.058 0.000 0.704 631 N CB -1.247 37.301 38.487 0.102 0.000 0.968 631 N HN 0.746 nan 8.380 nan 0.000 0.547 632 H N 1.056 120.137 119.070 0.017 0.000 2.969 632 H HA 0.172 4.729 4.556 0.001 0.000 0.269 632 H C 0.114 175.443 175.328 0.002 0.000 1.223 632 H CA -0.275 55.781 56.048 0.013 0.000 1.400 632 H CB 0.600 30.371 29.762 0.015 0.000 1.500 632 H HN 0.214 nan 8.280 nan 0.000 0.486 633 Q N 2.261 122.131 119.800 0.116 0.000 2.260 633 Q HA 0.206 4.546 4.340 0.001 0.000 0.238 633 Q C -0.263 175.762 176.000 0.040 0.000 0.948 633 Q CA -0.487 55.349 55.803 0.055 0.000 0.895 633 Q CB 2.032 30.788 28.738 0.029 0.000 1.218 633 Q HN 0.607 nan 8.270 nan 0.000 0.470 634 Q N 0.702 120.515 119.800 0.022 0.000 2.294 634 Q HA 0.476 4.816 4.340 0.001 0.000 0.264 634 Q C -1.601 174.403 176.000 0.006 0.000 0.992 634 Q CA -0.424 55.387 55.803 0.013 0.000 0.747 634 Q CB 1.652 30.397 28.738 0.012 0.000 1.262 634 Q HN 0.773 nan 8.270 nan 0.000 0.452 635 A N 4.947 127.770 122.820 0.004 0.000 2.540 635 A HA 0.373 4.694 4.320 0.001 0.000 0.239 635 A C -1.887 175.696 177.584 -0.001 0.000 1.061 635 A CA -0.646 51.392 52.037 0.001 0.000 0.758 635 A CB -0.396 18.606 19.000 0.002 0.000 0.991 635 A HN 0.681 nan 8.150 nan 0.000 0.502 709 E N 1.277 121.469 120.200 -0.013 0.000 2.318 709 E HA -0.000 4.350 4.350 0.001 0.000 0.193 709 E C 0.978 177.568 176.600 -0.016 0.000 0.998 709 E CA 0.813 57.204 56.400 -0.014 0.000 0.859 709 E CB 0.540 30.232 29.700 -0.014 0.000 0.812 709 E HN 0.366 nan 8.360 nan 0.000 0.492 710 E N 0.657 120.847 120.200 -0.018 0.000 2.042 710 E HA -0.080 4.271 4.350 0.001 0.000 0.189 710 E C 1.219 177.807 176.600 -0.021 0.000 0.974 710 E CA 0.508 56.895 56.400 -0.022 0.000 0.806 710 E CB -0.099 29.584 29.700 -0.027 0.000 0.769 710 E HN -0.033 nan 8.360 nan 0.000 0.451 711 N N 1.102 119.791 118.700 -0.018 0.000 2.441 711 N HA -0.031 4.710 4.740 0.001 0.000 0.225 711 N C 0.959 176.464 175.510 -0.008 0.000 1.208 711 N CA 0.113 53.156 53.050 -0.013 0.000 0.847 711 N CB 0.166 38.647 38.487 -0.011 0.000 1.121 711 N HN 0.025 nan 8.380 nan 0.000 0.479 712 K N -0.326 120.067 120.400 -0.011 0.000 2.031 712 K HA -0.030 4.291 4.320 0.001 0.000 0.205 712 K C 0.916 177.511 176.600 -0.008 0.000 1.049 712 K CA 1.224 57.505 56.287 -0.009 0.000 0.939 712 K CB 0.204 32.697 32.500 -0.012 0.000 0.717 712 K HN 0.306 nan 8.250 nan 0.000 0.438 713 Q N 0.179 119.973 119.800 -0.010 0.000 2.179 713 Q HA 0.194 4.535 4.340 0.001 0.000 0.213 713 Q C -0.784 175.215 176.000 -0.001 0.000 0.833 713 Q CA -0.349 55.449 55.803 -0.008 0.000 0.990 713 Q CB 1.008 29.738 28.738 -0.015 0.000 1.132 713 Q HN 0.201 nan 8.270 nan 0.000 0.493 714 I N 0.042 120.613 120.570 0.002 0.000 2.493 714 I HA 0.632 4.802 4.170 0.001 0.000 0.298 714 I C -0.238 175.894 176.117 0.024 0.000 0.998 714 I CA -1.149 60.159 61.300 0.013 0.000 1.137 714 I CB 1.351 39.352 38.000 0.001 0.000 1.310 714 I HN -0.187 nan 8.210 nan 0.000 0.445 715 A N 5.885 128.734 122.820 0.049 0.000 2.291 715 A HA 0.663 4.983 4.320 0.001 0.000 0.311 715 A C 0.531 178.150 177.584 0.059 0.000 1.224 715 A CA -0.514 51.549 52.037 0.044 0.000 0.821 715 A CB 0.921 19.942 19.000 0.035 0.000 1.172 715 A HN 0.808 nan 8.150 nan 0.000 0.494 716 L N 2.790 124.038 121.223 0.042 0.000 2.270 716 L HA 0.070 4.411 4.340 0.001 0.000 0.210 716 L C 2.602 179.506 176.870 0.056 0.000 1.104 716 L CA 1.054 55.925 54.840 0.052 0.000 0.804 716 L CB -0.409 41.677 42.059 0.044 0.000 0.937 716 L HN 0.856 nan 8.230 nan 0.000 0.450 717 G N 0.551 109.369 108.800 0.031 0.000 2.491 717 G HA2 -0.299 3.662 3.960 0.001 0.000 0.218 717 G HA3 -0.299 3.662 3.960 0.001 0.000 0.218 717 G C 1.557 176.455 174.900 -0.002 0.000 1.180 717 G CA 1.646 46.761 45.100 0.024 0.000 0.774 717 G HN 0.271 nan 8.290 nan 0.000 0.562 718 T N 1.356 115.840 114.554 -0.115 0.000 2.684 718 T HA -0.202 4.149 4.350 0.001 0.000 0.267 718 T C 2.912 177.573 174.700 -0.065 0.000 1.036 718 T CA 2.337 64.305 62.100 -0.219 0.000 1.148 718 T CB -0.485 67.991 68.868 -0.654 0.000 0.863 718 T HN 0.566 nan 8.240 nan 0.000 0.436 719 S N 1.533 117.257 115.700 0.040 0.000 2.355 719 S HA -0.056 4.415 4.470 0.001 0.000 0.222 719 S C 1.995 176.695 174.600 0.167 0.000 1.031 719 S CA 1.094 59.405 58.200 0.185 0.000 0.993 719 S CB -0.425 62.911 63.200 0.227 0.000 0.859 719 S HN 0.436 nan 8.310 nan 0.000 0.453 720 K N 0.391 120.887 120.400 0.159 0.000 2.218 720 K HA -0.017 4.304 4.320 0.001 0.000 0.205 720 K C 1.396 178.199 176.600 0.337 0.000 1.046 720 K CA 1.271 57.699 56.287 0.236 0.000 0.933 720 K CB -0.144 32.504 32.500 0.247 0.000 0.728 720 K HN 0.407 nan 8.250 nan 0.000 0.454 721 L N -0.274 121.116 121.223 0.279 0.000 2.672 721 L HA 0.152 4.493 4.340 0.001 0.000 0.236 721 L C 0.363 177.435 176.870 0.336 0.000 1.092 721 L CA -0.071 54.966 54.840 0.328 0.000 0.887 721 L CB 0.397 42.528 42.059 0.120 0.000 1.168 721 L HN 0.031 nan 8.230 nan 0.000 0.502 725 D N 6.035 125.999 120.400 -0.727 0.000 2.502 725 D HA 0.022 4.663 4.640 0.001 0.000 0.249 725 D C -1.319 174.592 176.300 -0.648 0.000 1.188 725 D CA -0.833 52.548 54.000 -1.031 0.000 0.890 725 D CB 1.422 42.017 40.800 -0.341 0.000 1.140 725 D HN 0.298 nan 8.370 nan 0.000 0.505 726 P HA -0.127 nan 4.420 nan 0.000 0.222 726 P C 1.037 177.992 177.300 -0.576 0.000 1.147 726 P CA 0.733 63.334 63.100 -0.831 0.000 0.790 726 P CB 0.300 31.107 31.700 -1.488 0.000 0.780 727 R N -0.453 119.655 120.500 -0.653 0.000 2.148 727 R HA 0.027 4.368 4.340 0.001 0.000 0.227 727 R C 2.490 178.598 176.300 -0.320 0.000 1.103 727 R CA 0.814 56.503 56.100 -0.685 0.000 0.983 727 R CB -0.680 28.849 30.300 -1.285 0.000 0.874 727 R HN 0.264 nan 8.270 nan 0.000 0.451 728 I N 0.027 120.540 120.570 -0.095 0.000 2.315 728 I HA -0.231 3.940 4.170 0.001 0.000 0.248 728 I C 1.799 177.996 176.117 0.134 0.000 1.117 728 I CA 1.304 62.691 61.300 0.145 0.000 1.404 728 I CB -0.242 37.800 38.000 0.069 0.000 1.071 728 I HN 0.136 nan 8.210 nan 0.000 0.419 729 T N 0.089 114.666 114.554 0.039 0.000 2.896 729 T HA -0.052 4.299 4.350 0.001 0.000 0.263 729 T C 1.979 176.723 174.700 0.074 0.000 1.050 729 T CA 0.886 63.043 62.100 0.096 0.000 1.140 729 T CB -0.070 68.749 68.868 -0.080 0.000 0.877 729 T HN 0.090 nan 8.240 nan 0.000 0.457 730 V N 1.704 121.590 119.914 -0.047 0.000 2.515 730 V HA -0.079 4.041 4.120 0.001 0.000 0.250 730 V C 2.843 178.930 176.094 -0.012 0.000 1.058 730 V CA 1.484 63.740 62.300 -0.074 0.000 1.064 730 V CB -1.086 30.624 31.823 -0.190 0.000 0.675 730 V HN 0.497 nan 8.190 nan 0.000 0.461 731 A N -0.794 122.055 122.820 0.049 0.000 1.898 731 A HA -0.257 4.064 4.320 0.001 0.000 0.216 731 A C 1.953 179.608 177.584 0.119 0.000 1.181 731 A CA 1.775 53.869 52.037 0.095 0.000 0.620 731 A CB -0.862 18.260 19.000 0.202 0.000 0.819 731 A HN 0.704 nan 8.150 nan 0.000 0.442 732 W N 0.239 121.581 121.300 0.069 0.000 2.355 732 W HA -0.233 4.428 4.660 0.002 0.000 0.309 732 W C 2.280 178.906 176.519 0.179 0.000 1.206 732 W CA 1.906 59.361 57.345 0.184 0.000 1.284 732 W CB -0.653 28.945 29.460 0.230 0.000 1.145 732 W HN 0.350 nan 8.180 nan 0.000 0.502 733 C N 0.543 119.906 119.300 0.104 0.000 2.425 733 C HA -0.122 4.339 4.460 0.001 0.000 0.277 733 C C 2.586 177.472 174.990 -0.173 0.000 1.280 733 C CA 1.229 60.186 59.018 -0.101 0.000 1.744 733 C CB -1.125 26.608 27.740 -0.012 0.000 1.989 733 C HN 0.276 nan 8.230 nan 0.000 0.491 734 K N 0.527 120.844 120.400 -0.138 0.000 2.296 734 K HA -0.079 4.242 4.320 0.001 0.000 0.200 734 K C 2.127 178.588 176.600 -0.233 0.000 1.048 734 K CA 0.620 56.816 56.287 -0.152 0.000 0.966 734 K CB -0.106 32.328 32.500 -0.110 0.000 0.754 734 K HN 0.485 nan 8.250 nan 0.000 0.466 735 K N -0.204 119.991 120.400 -0.343 0.000 2.076 735 K HA -0.105 4.216 4.320 0.001 0.000 0.204 735 K C 1.034 177.175 176.600 -0.765 0.000 1.051 735 K CA 1.008 56.941 56.287 -0.590 0.000 0.949 735 K CB 0.089 32.136 32.500 -0.756 0.000 0.726 735 K HN 0.119 nan 8.250 nan 0.000 0.443 736 W N 0.184 121.220 121.300 -0.439 0.000 3.278 736 W HA 0.285 4.945 4.660 0.001 0.000 0.308 736 W C 0.801 177.118 176.519 -0.336 0.000 1.253 736 W CA 0.188 57.265 57.345 -0.445 0.000 1.759 736 W CB 0.568 29.591 29.460 -0.728 0.000 1.093 736 W HN 0.339 nan 8.180 nan 0.000 0.648 737 G N 0.806 109.519 108.800 -0.146 0.000 2.160 737 G HA2 -0.281 3.680 3.960 0.001 0.000 0.251 737 G HA3 -0.281 3.680 3.960 0.001 0.000 0.251 737 G C -0.211 174.631 174.900 -0.096 0.000 1.008 737 G CA 0.063 45.100 45.100 -0.105 0.000 0.724 737 G HN 0.063 nan 8.290 nan 0.000 0.514 738 V N 2.627 122.455 119.914 -0.143 0.000 2.385 738 V HA 0.410 4.530 4.120 0.001 0.000 0.269 738 V C -1.142 174.904 176.094 -0.080 0.000 1.043 738 V CA -1.479 60.756 62.300 -0.108 0.000 0.906 738 V CB 1.372 33.107 31.823 -0.146 0.000 0.995 738 V HN 0.270 nan 8.190 nan 0.000 0.467 739 P HA 0.155 nan 4.420 nan 0.000 0.271 739 P C 0.884 178.152 177.300 -0.053 0.000 1.216 739 P CA -0.343 62.729 63.100 -0.047 0.000 0.771 739 P CB 0.943 32.625 31.700 -0.031 0.000 0.864 740 I N 1.950 122.486 120.570 -0.056 0.000 2.502 740 I HA -0.274 3.897 4.170 0.001 0.000 0.258 740 I C 1.910 177.999 176.117 -0.046 0.000 1.172 740 I CA 1.482 62.740 61.300 -0.071 0.000 1.430 740 I CB -1.637 36.348 38.000 -0.026 0.000 1.086 740 I HN 0.381 nan 8.210 nan 0.000 0.440 741 E N 1.587 121.778 120.200 -0.015 0.000 2.347 741 E HA -0.182 4.168 4.350 0.001 0.000 0.196 741 E C 1.447 178.040 176.600 -0.012 0.000 1.008 741 E CA 0.769 57.174 56.400 0.008 0.000 0.852 741 E CB -0.429 29.279 29.700 0.014 0.000 0.783 741 E HN 0.536 nan 8.360 nan 0.000 0.505 742 K N 0.229 120.603 120.400 -0.042 0.000 2.296 742 K HA 0.079 4.399 4.320 0.001 0.000 0.200 742 K C 1.883 178.422 176.600 -0.102 0.000 1.048 742 K CA 0.313 56.571 56.287 -0.047 0.000 0.966 742 K CB 0.315 32.796 32.500 -0.032 0.000 0.754 742 K HN 0.244 nan 8.250 nan 0.000 0.466 743 I N -0.713 119.737 120.570 -0.199 0.000 2.900 743 I HA -0.007 4.163 4.170 0.001 0.000 0.251 743 I C 0.374 176.336 176.117 -0.259 0.000 1.102 743 I CA 0.395 61.450 61.300 -0.409 0.000 1.457 743 I CB -0.532 36.971 38.000 -0.829 0.000 1.285 743 I HN -0.136 nan 8.210 nan 0.000 0.459 744 Y N 2.853 123.113 120.300 -0.066 0.000 2.330 744 Y HA 0.281 4.831 4.550 0.001 0.000 0.336 744 Y C 0.667 176.568 175.900 0.002 0.000 1.036 744 Y CA -2.042 56.058 58.100 -0.001 0.000 1.125 744 Y CB 0.212 38.696 38.460 0.041 0.000 1.194 744 Y HN 0.260 nan 8.280 nan 0.000 0.469 745 N N 1.198 120.013 118.700 0.191 0.000 2.366 745 N HA 0.106 4.847 4.740 0.001 0.000 0.277 745 N C 1.181 176.736 175.510 0.075 0.000 1.275 745 N CA -0.576 52.533 53.050 0.099 0.000 0.964 745 N CB 0.658 39.187 38.487 0.070 0.000 1.167 745 N HN 0.486 nan 8.380 nan 0.000 0.568 746 K N -0.947 119.483 120.400 0.050 0.000 2.015 746 K HA -0.262 4.058 4.320 0.001 0.000 0.216 746 K C 1.742 178.353 176.600 0.018 0.000 1.052 746 K CA 2.489 58.799 56.287 0.039 0.000 0.937 746 K CB -0.916 31.607 32.500 0.038 0.000 0.719 746 K HN 0.805 nan 8.250 nan 0.000 0.446 747 T N -0.451 114.104 114.554 0.001 0.000 2.821 747 T HA -0.128 4.223 4.350 0.001 0.000 0.267 747 T C 1.897 176.531 174.700 -0.111 0.000 1.046 747 T CA 1.528 63.606 62.100 -0.035 0.000 1.139 747 T CB -0.062 68.787 68.868 -0.031 0.000 0.871 747 T HN 0.417 nan 8.240 nan 0.000 0.454 748 Q N -0.100 119.625 119.800 -0.126 0.000 2.167 748 Q HA 0.080 4.421 4.340 0.001 0.000 0.202 748 Q C 2.605 178.420 176.000 -0.308 0.000 0.970 748 Q CA 1.023 56.644 55.803 -0.303 0.000 0.855 748 Q CB -0.129 28.512 28.738 -0.161 0.000 0.911 748 Q HN 0.458 nan 8.270 nan 0.000 0.438 749 R N 0.736 121.184 120.500 -0.086 0.000 2.148 749 R HA -0.119 4.222 4.340 0.001 0.000 0.227 749 R C 1.636 177.910 176.300 -0.045 0.000 1.103 749 R CA 1.112 57.201 56.100 -0.018 0.000 0.983 749 R CB 0.216 30.547 30.300 0.052 0.000 0.874 749 R HN 0.305 nan 8.270 nan 0.000 0.451 750 E N -0.413 119.758 120.200 -0.049 0.000 2.122 750 E HA -0.137 4.213 4.350 0.001 0.000 0.190 750 E C 1.681 178.280 176.600 -0.001 0.000 0.977 750 E CA 0.689 57.096 56.400 0.012 0.000 0.820 750 E CB 0.142 29.864 29.700 0.037 0.000 0.770 750 E HN 0.167 nan 8.360 nan 0.000 0.462 751 K N 0.372 120.672 120.400 -0.167 0.000 2.103 751 K HA -0.074 4.247 4.320 0.001 0.000 0.204 751 K C 0.647 177.158 176.600 -0.147 0.000 1.052 751 K CA 0.965 57.108 56.287 -0.241 0.000 0.945 751 K CB 0.117 32.236 32.500 -0.636 0.000 0.722 751 K HN 0.018 nan 8.250 nan 0.000 0.443 752 F N 0.504 120.309 119.950 -0.242 0.000 2.668 752 F HA 0.359 4.886 4.527 0.001 0.000 0.297 752 F C 1.503 176.875 175.800 -0.714 0.000 1.124 752 F CA -0.516 57.126 58.000 -0.598 0.000 1.353 752 F CB -0.130 38.435 39.000 -0.724 0.000 0.992 752 F HN 0.042 nan 8.300 nan 0.000 0.524 753 A N 1.495 124.157 122.820 -0.263 0.000 1.940 753 A HA -0.188 4.133 4.320 0.001 0.000 0.219 753 A C 2.128 179.171 177.584 -0.902 0.000 1.176 753 A CA 1.795 53.625 52.037 -0.345 0.000 0.631 753 A CB -1.139 17.841 19.000 -0.034 0.000 0.814 753 A HN 0.672 nan 8.150 nan 0.000 0.446 754 W N -0.831 119.718 121.300 -1.252 0.000 2.358 754 W HA -0.044 4.616 4.660 0.001 0.000 0.303 754 W C 2.000 177.726 176.519 -1.322 0.000 1.208 754 W CA 1.289 57.402 57.345 -2.053 0.000 1.274 754 W CB -1.343 27.166 29.460 -1.584 0.000 1.138 754 W HN 0.385 nan 8.180 nan 0.000 0.515 755 A N 1.661 123.621 122.820 -1.433 0.000 1.897 755 A HA -0.050 4.271 4.320 0.001 0.000 0.215 755 A C 2.168 179.327 177.584 -0.708 0.000 1.181 755 A CA 1.829 53.164 52.037 -1.169 0.000 0.620 755 A CB -1.000 17.120 19.000 -1.466 0.000 0.821 755 A HN 0.275 nan 8.150 nan 0.000 0.443 756 I N -0.266 119.951 120.570 -0.588 0.000 2.361 756 I HA -0.227 3.943 4.170 0.001 0.000 0.251 756 I C 2.141 178.095 176.117 -0.271 0.000 1.133 756 I CA 1.823 62.923 61.300 -0.332 0.000 1.413 756 I CB -0.312 37.561 38.000 -0.213 0.000 1.073 756 I HN 0.433 nan 8.210 nan 0.000 0.424 757 D N 0.548 120.739 120.400 -0.349 0.000 2.165 757 D HA -0.087 4.554 4.640 0.001 0.000 0.213 757 D C 1.301 177.498 176.300 -0.171 0.000 0.983 757 D CA 0.532 54.428 54.000 -0.173 0.000 0.881 757 D CB 0.106 40.889 40.800 -0.028 0.000 1.028 757 D HN -0.080 nan 8.370 nan 0.000 0.457 758 M N 1.221 120.641 119.600 -0.300 0.000 2.319 758 M HA 0.499 4.979 4.480 0.001 0.000 0.343 758 M C -1.562 174.580 176.300 -0.263 0.000 1.364 758 M CA -0.129 55.044 55.300 -0.211 0.000 1.292 758 M CB -0.479 32.003 32.600 -0.197 0.000 1.432 758 M HN 0.191 nan 8.290 nan 0.000 0.448 759 A N 4.312 127.032 122.820 -0.167 0.000 2.599 759 A HA 0.471 4.791 4.320 0.001 0.000 0.306 759 A C -1.535 176.005 177.584 -0.073 0.000 1.014 759 A CA -0.900 51.048 52.037 -0.148 0.000 0.784 759 A CB 0.674 19.505 19.000 -0.282 0.000 1.229 759 A HN 0.818 nan 8.150 nan 0.000 0.398 760 D N 0.757 121.154 120.400 -0.006 0.000 2.564 760 D HA 0.531 5.171 4.640 0.001 0.000 0.273 760 D C 0.715 177.020 176.300 0.009 0.000 1.192 760 D CA -0.086 53.914 54.000 0.001 0.000 1.080 760 D CB 0.359 41.171 40.800 0.020 0.000 1.160 760 D HN 0.512 nan 8.370 nan 0.000 0.607 761 E N -0.891 119.300 120.200 -0.016 0.000 2.371 761 E HA -0.044 4.307 4.350 0.001 0.000 0.194 761 E C 0.110 176.710 176.600 -0.000 0.000 1.012 761 E CA 0.541 56.918 56.400 -0.039 0.000 0.860 761 E CB -0.069 29.569 29.700 -0.103 0.000 0.811 761 E HN 0.387 nan 8.360 nan 0.000 0.502 762 D N 0.558 120.972 120.400 0.023 0.000 2.336 762 D HA -0.041 4.600 4.640 0.001 0.000 0.228 762 D C -0.350 175.994 176.300 0.073 0.000 1.120 762 D CA 0.018 54.036 54.000 0.030 0.000 0.839 762 D CB -0.226 40.580 40.800 0.010 0.000 0.932 762 D HN 0.157 nan 8.370 nan 0.000 0.509 763 Y N 2.240 122.547 120.300 0.011 0.000 2.442 763 Y HA 0.106 4.656 4.550 0.001 0.000 0.330 763 Y C 0.033 175.974 175.900 0.069 0.000 1.129 763 Y CA 0.081 58.203 58.100 0.036 0.000 1.365 763 Y CB 0.500 38.975 38.460 0.026 0.000 1.233 763 Y HN -0.190 nan 8.280 nan 0.000 0.529 764 E N 6.619 126.401 120.200 -0.696 0.000 2.224 764 E HA 0.163 4.514 4.350 0.001 0.000 0.265 764 E C -1.200 174.981 176.600 -0.698 0.000 0.878 764 E CA -0.849 55.274 56.400 -0.461 0.000 0.759 764 E CB 1.645 31.220 29.700 -0.208 0.000 1.164 764 E HN 0.604 nan 8.360 nan 0.000 0.414 765 F N 0.000 119.689 119.950 -0.436 0.000 2.286 765 F HA 0.000 4.527 4.527 0.001 0.000 0.279 765 F CA 0.000 57.897 58.000 -0.172 0.000 1.383 765 F CB 0.000 39.027 39.000 0.046 0.000 1.145 765 F HN 0.000 nan 8.300 nan 0.000 0.574