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 1k4s_1_A DATA FIRST_RESID 201 DATA SEQUENCE QKWKWWEEER YPEGIKWKFL EHKGPVFAPP YEPLPENVKF YYDGKVMKLS DATA SEQUENCE PKAEEVATFF AKMLDHEYTT KEIFRKNFFK DWRKEMTNEE KNIITNLSKC DATA SEQUENCE DFTQMSQYFK AQTEARKQMS KEEKLKIKEE NEKLLKEYGF CIMDNHKERI DATA SEQUENCE ANFKIEPPGL FRGRGNHPKM GMLKRRIMPE DIIINCSKDA KVPSPPPGHK DATA SEQUENCE WKEVRHDNKV TWLVSWTENI QGSIKYIMLN PSSRIKGEKD WQKYETARRL DATA SEQUENCE KKCVDKIRNQ YREDWKSKEM KVRQRAVALY FIDKLALRAG NEKEEGETAD DATA SEQUENCE TVGCCSLRVE HINLHPELDG QEYVVEFDFL GKDSIRYYNK VPVEKRVFKN DATA SEQUENCE LQLFMENKQP EDDLFDRLNT GILNKHLQDL MEGLTAKVFR TYNASITLQQ DATA SEQUENCE QLKELTAPDE NIPAKILSYN RANRAVAILC NHXXXXXXXX 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 201 Q C 0.000 176.129 176.000 0.215 0.000 1.003 201 Q CA 0.000 55.918 55.803 0.192 0.000 1.022 201 Q CB 0.000 28.892 28.738 0.256 0.000 1.108 202 K N -0.805 119.732 120.400 0.229 0.000 3.341 202 K HA -0.186 4.133 4.320 -0.000 0.000 0.305 202 K C 0.068 176.822 176.600 0.257 0.000 1.270 202 K CA 1.490 57.900 56.287 0.205 0.000 0.897 202 K CB -2.968 29.619 32.500 0.145 0.000 1.264 202 K HN 1.440 nan 8.250 nan 0.000 0.468 203 W N 0.685 122.018 121.300 0.055 0.000 2.238 203 W HA 0.428 5.088 4.660 -0.000 0.000 0.321 203 W C 0.253 176.670 176.519 -0.170 0.000 1.293 203 W CA -0.383 56.933 57.345 -0.048 0.000 1.204 203 W CB 0.635 30.068 29.460 -0.045 0.000 1.167 203 W HN 0.245 nan 8.180 nan 0.000 0.553 204 K N 8.125 127.876 120.400 -1.082 0.000 3.174 204 K HA -0.005 4.315 4.320 -0.000 0.000 0.207 204 K C 1.252 176.415 176.600 -2.395 0.000 1.190 204 K CA -0.615 54.383 56.287 -2.148 0.000 1.054 204 K CB -0.221 31.274 32.500 -1.674 0.000 1.154 204 K HN 0.607 nan 8.250 nan 0.000 0.495 205 W N 0.690 120.610 121.300 -2.301 0.000 2.279 205 W HA -0.325 4.335 4.660 -0.000 0.000 0.298 205 W C 0.987 177.108 176.519 -0.664 0.000 1.228 205 W CA 1.264 57.788 57.345 -1.368 0.000 1.230 205 W CB -1.444 27.650 29.460 -0.610 0.000 1.138 205 W HN 0.488 nan 8.180 nan 0.000 0.532 206 W N 1.376 121.930 121.300 -1.243 0.000 2.409 206 W HA 0.058 4.718 4.660 -0.000 0.000 0.299 206 W C 1.768 177.924 176.519 -0.605 0.000 1.203 206 W CA 1.451 58.161 57.345 -1.058 0.000 1.298 206 W CB -1.428 27.143 29.460 -1.482 0.000 1.127 206 W HN -0.182 nan 8.180 nan 0.000 0.528 207 E N 1.195 120.663 120.200 -1.220 0.000 2.510 207 E HA -0.109 4.241 4.350 -0.000 0.000 0.202 207 E C 0.125 176.462 176.600 -0.439 0.000 1.072 207 E CA 0.758 56.716 56.400 -0.737 0.000 0.883 207 E CB -0.169 29.021 29.700 -0.850 0.000 0.818 207 E HN 0.449 nan 8.360 nan 0.000 0.548 208 E N 0.844 120.795 120.200 -0.414 0.000 2.212 208 E HA 0.169 4.519 4.350 -0.000 0.000 0.270 208 E C -0.134 176.420 176.600 -0.078 0.000 0.956 208 E CA -0.715 55.580 56.400 -0.174 0.000 0.825 208 E CB 1.025 30.682 29.700 -0.073 0.000 1.167 208 E HN -0.072 nan 8.360 nan 0.000 0.400 209 E N 1.278 121.461 120.200 -0.029 0.000 2.521 209 E HA -0.150 4.200 4.350 -0.000 0.000 0.270 209 E C -0.827 175.775 176.600 0.004 0.000 1.082 209 E CA 0.341 56.730 56.400 -0.018 0.000 0.997 209 E CB 0.434 30.115 29.700 -0.032 0.000 0.990 209 E HN 0.219 nan 8.360 nan 0.000 0.458 210 R N 2.502 123.018 120.500 0.027 0.000 2.340 210 R HA 0.259 4.599 4.340 -0.000 0.000 0.300 210 R C -0.780 175.555 176.300 0.058 0.000 1.069 210 R CA -0.363 55.791 56.100 0.090 0.000 0.984 210 R CB 0.144 30.518 30.300 0.124 0.000 1.003 210 R HN 0.406 nan 8.270 nan 0.000 0.459 211 Y N 3.029 123.389 120.300 0.099 0.000 2.411 211 Y HA 0.126 4.676 4.550 -0.000 0.000 0.333 211 Y C -1.168 174.768 175.900 0.060 0.000 1.186 211 Y CA -1.604 56.543 58.100 0.079 0.000 1.381 211 Y CB 0.738 39.245 38.460 0.078 0.000 1.273 211 Y HN 0.574 nan 8.280 nan 0.000 0.546 212 P HA -0.046 nan 4.420 nan 0.000 0.286 212 P C -0.759 176.617 177.300 0.127 0.000 1.577 212 P CA 0.461 63.640 63.100 0.133 0.000 0.805 212 P CB -0.382 31.374 31.700 0.094 0.000 1.706 213 E N -0.066 120.221 120.200 0.144 0.000 8.683 213 E HA -0.290 4.059 4.350 -0.000 0.000 0.467 213 E C 0.781 177.400 176.600 0.031 0.000 1.143 213 E CA 1.480 57.928 56.400 0.079 0.000 1.985 213 E CB -1.125 28.608 29.700 0.055 0.000 1.008 213 E HN 0.375 nan 8.360 nan 0.000 0.308 214 G N 2.157 110.949 108.800 -0.013 0.000 3.327 214 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.227 214 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.227 214 G C 0.713 175.535 174.900 -0.130 0.000 1.287 214 G CA 1.201 46.266 45.100 -0.058 0.000 0.953 214 G HN 1.331 nan 8.290 nan 0.000 0.549 215 I N 2.179 122.685 120.570 -0.107 0.000 2.587 215 I HA 0.383 4.552 4.170 -0.000 0.000 0.284 215 I C 1.269 177.125 176.117 -0.435 0.000 1.134 215 I CA -0.303 60.875 61.300 -0.203 0.000 1.410 215 I CB 0.868 38.877 38.000 0.015 0.000 1.392 215 I HN 0.173 nan 8.210 nan 0.000 0.545 216 K N 7.553 127.559 120.400 -0.657 0.000 2.242 216 K HA 0.171 4.491 4.320 -0.000 0.000 0.200 216 K C -0.349 175.797 176.600 -0.757 0.000 1.050 216 K CA 0.817 56.691 56.287 -0.688 0.000 0.981 216 K CB 0.118 32.330 32.500 -0.480 0.000 0.795 216 K HN 0.805 nan 8.250 nan 0.000 0.477 217 W N -0.895 120.158 121.300 -0.412 0.000 2.926 217 W HA 0.354 5.014 4.660 -0.000 0.000 0.361 217 W C 0.335 176.914 176.519 0.100 0.000 1.195 217 W CA -0.685 56.589 57.345 -0.119 0.000 1.177 217 W CB 0.375 29.790 29.460 -0.075 0.000 1.453 217 W HN -0.281 nan 8.180 nan 0.000 0.571 218 K N -0.399 120.381 120.400 0.633 0.000 2.306 218 K HA 0.225 4.545 4.320 -0.000 0.000 0.200 218 K C -0.169 176.806 176.600 0.625 0.000 1.083 218 K CA 0.447 57.021 56.287 0.478 0.000 0.959 218 K CB 0.539 33.253 32.500 0.357 0.000 0.994 218 K HN 0.226 nan 8.250 nan 0.000 0.492 219 F N 1.153 121.345 119.950 0.403 0.000 2.532 219 F HA 0.587 5.114 4.527 -0.000 0.000 0.321 219 F C -1.793 173.916 175.800 -0.150 0.000 1.089 219 F CA -1.403 56.692 58.000 0.158 0.000 0.926 219 F CB 1.727 40.759 39.000 0.054 0.000 1.168 219 F HN -0.143 nan 8.300 nan 0.000 0.459 220 L N 5.068 125.404 121.223 -1.478 0.000 2.614 220 L HA 0.491 4.831 4.340 -0.000 0.000 0.264 220 L C -1.868 174.327 176.870 -1.125 0.000 0.940 220 L CA -0.143 53.904 54.840 -1.323 0.000 0.903 220 L CB 1.953 43.016 42.059 -1.659 0.000 1.306 220 L HN 0.737 nan 8.230 nan 0.000 0.410 221 E N 3.015 122.772 120.200 -0.739 0.000 2.260 221 E HA 0.572 4.922 4.350 -0.000 0.000 0.266 221 E C -1.753 174.775 176.600 -0.120 0.000 0.887 221 E CA -0.564 55.601 56.400 -0.392 0.000 0.777 221 E CB 1.214 30.809 29.700 -0.176 0.000 1.205 221 E HN 0.862 nan 8.360 nan 0.000 0.414 222 H N 1.115 120.115 119.070 -0.116 0.000 2.928 222 H HA 0.435 4.991 4.556 -0.000 0.000 0.371 222 H C -0.350 175.011 175.328 0.055 0.000 1.186 222 H CA -1.074 54.961 56.048 -0.022 0.000 1.134 222 H CB 1.186 30.924 29.762 -0.040 0.000 1.824 222 H HN 0.085 nan 8.280 nan 0.000 0.554 223 K N 1.640 122.181 120.400 0.234 0.000 2.627 223 K HA 0.219 4.538 4.320 -0.000 0.000 0.212 223 K C 0.420 177.284 176.600 0.440 0.000 1.041 223 K CA 0.796 57.254 56.287 0.284 0.000 1.205 223 K CB -0.677 31.970 32.500 0.245 0.000 0.936 223 K HN 1.031 nan 8.250 nan 0.000 0.489 224 G N 2.117 111.166 108.800 0.415 0.000 2.752 224 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.234 224 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.234 224 G C -2.587 172.496 174.900 0.306 0.000 1.367 224 G CA -0.586 44.736 45.100 0.369 0.000 0.879 224 G HN 0.192 nan 8.290 nan 0.000 0.563 225 P HA 0.574 nan 4.420 nan 0.000 0.302 225 P C -0.533 176.766 177.300 -0.003 0.000 1.307 225 P CA -0.384 62.783 63.100 0.110 0.000 0.754 225 P CB 1.207 32.896 31.700 -0.018 0.000 1.298 226 V N 0.418 120.314 119.914 -0.030 0.000 2.320 226 V HA 0.235 4.355 4.120 -0.000 0.000 0.268 226 V C 0.046 176.166 176.094 0.042 0.000 1.021 226 V CA -0.434 61.829 62.300 -0.061 0.000 0.813 226 V CB -0.574 31.223 31.823 -0.043 0.000 1.054 226 V HN 0.339 nan 8.190 nan 0.000 0.444 227 F N 2.655 122.551 119.950 -0.090 0.000 2.629 227 F HA 0.246 4.773 4.527 -0.000 0.000 0.369 227 F C 1.419 177.183 175.800 -0.061 0.000 1.125 227 F CA 0.482 58.428 58.000 -0.090 0.000 1.330 227 F CB 0.599 39.538 39.000 -0.102 0.000 1.071 227 F HN 0.538 nan 8.300 nan 0.000 0.595 228 A N 5.530 128.390 122.820 0.067 0.000 2.565 228 A HA 0.160 4.480 4.320 -0.000 0.000 0.237 228 A C -2.055 175.588 177.584 0.098 0.000 1.053 228 A CA -1.237 50.833 52.037 0.054 0.000 0.755 228 A CB -0.787 18.220 19.000 0.012 0.000 0.980 228 A HN 0.468 nan 8.150 nan 0.000 0.506 229 P HA 0.154 nan 4.420 nan 0.000 0.267 229 P C -2.348 175.024 177.300 0.120 0.000 1.209 229 P CA -0.720 62.440 63.100 0.100 0.000 0.763 229 P CB -0.135 31.623 31.700 0.096 0.000 0.816 230 P HA -0.068 nan 4.420 nan 0.000 0.267 230 P C -0.398 177.018 177.300 0.193 0.000 1.201 230 P CA -0.005 63.179 63.100 0.141 0.000 0.775 230 P CB 0.320 32.080 31.700 0.100 0.000 0.854 231 Y N 2.158 122.504 120.300 0.077 0.000 2.544 231 Y HA 0.046 4.596 4.550 -0.000 0.000 0.330 231 Y C 0.305 176.249 175.900 0.075 0.000 1.136 231 Y CA -0.001 58.148 58.100 0.081 0.000 1.417 231 Y CB 0.226 38.731 38.460 0.075 0.000 1.229 231 Y HN 0.272 nan 8.280 nan 0.000 0.532 232 E N 9.234 129.319 120.200 -0.193 0.000 2.092 232 E HA 0.246 4.596 4.350 -0.000 0.000 0.271 232 E C -2.457 173.745 176.600 -0.664 0.000 0.919 232 E CA -1.952 54.260 56.400 -0.312 0.000 0.760 232 E CB 0.995 30.657 29.700 -0.064 0.000 1.106 232 E HN 0.547 nan 8.360 nan 0.000 0.408 233 P HA 0.040 nan 4.420 nan 0.000 0.271 233 P C -0.069 177.163 177.300 -0.113 0.000 1.233 233 P CA -0.458 62.259 63.100 -0.637 0.000 0.789 233 P CB 0.741 32.220 31.700 -0.368 0.000 0.951 234 L N 1.185 122.463 121.223 0.091 0.000 2.410 234 L HA 0.283 4.623 4.340 -0.000 0.000 0.273 234 L C -1.740 175.196 176.870 0.110 0.000 1.152 234 L CA -1.897 53.053 54.840 0.184 0.000 0.855 234 L CB -0.970 41.246 42.059 0.261 0.000 1.129 234 L HN 0.316 nan 8.230 nan 0.000 0.463 235 P HA 0.116 nan 4.420 nan 0.000 0.272 235 P C 0.471 177.777 177.300 0.011 0.000 1.223 235 P CA -0.361 62.754 63.100 0.025 0.000 0.784 235 P CB 1.176 32.871 31.700 -0.008 0.000 0.923 236 E N 2.221 122.423 120.200 0.002 0.000 2.208 236 E HA -0.248 4.102 4.350 -0.000 0.000 0.202 236 E C 1.508 178.101 176.600 -0.012 0.000 1.014 236 E CA 1.685 58.085 56.400 0.000 0.000 0.819 236 E CB -0.771 28.925 29.700 -0.007 0.000 0.735 236 E HN 0.590 nan 8.360 nan 0.000 0.469 237 N N 1.196 119.872 118.700 -0.040 0.000 2.025 237 N HA -0.137 4.603 4.740 -0.000 0.000 0.194 237 N C 1.146 176.629 175.510 -0.045 0.000 1.044 237 N CA 1.491 54.506 53.050 -0.057 0.000 0.851 237 N CB -1.306 37.120 38.487 -0.102 0.000 1.036 237 N HN 0.161 nan 8.380 nan 0.000 0.422 238 V N -1.629 118.244 119.914 -0.069 0.000 2.470 238 V HA 0.410 4.530 4.120 -0.000 0.000 0.276 238 V C 0.095 176.243 176.094 0.091 0.000 1.040 238 V CA -0.709 61.591 62.300 -0.001 0.000 1.008 238 V CB -0.231 31.580 31.823 -0.020 0.000 0.990 238 V HN 0.297 nan 8.190 nan 0.000 0.477 239 K N 3.857 124.333 120.400 0.126 0.000 2.213 239 K HA 0.620 4.940 4.320 -0.000 0.000 0.254 239 K C -0.828 175.924 176.600 0.254 0.000 1.062 239 K CA -0.732 55.650 56.287 0.159 0.000 0.884 239 K CB 1.546 34.091 32.500 0.075 0.000 1.437 239 K HN 0.489 nan 8.250 nan 0.000 0.464 240 F N -0.716 119.278 119.950 0.074 0.000 2.561 240 F HA 0.415 4.942 4.527 -0.000 0.000 0.312 240 F C 0.271 176.161 175.800 0.149 0.000 1.105 240 F CA -0.004 58.048 58.000 0.087 0.000 1.092 240 F CB 0.644 39.663 39.000 0.031 0.000 1.893 240 F HN 0.564 nan 8.300 nan 0.000 0.555 241 Y N -1.552 118.191 120.300 -0.929 0.000 2.083 241 Y HA 0.230 4.780 4.550 -0.000 0.000 0.070 241 Y C -1.427 174.278 175.900 -0.325 0.000 1.141 241 Y CA 0.135 57.916 58.100 -0.532 0.000 1.707 241 Y CB -0.115 38.041 38.460 -0.506 0.000 1.113 241 Y HN 0.292 nan 8.280 nan 0.000 0.185 242 Y N 3.464 123.578 120.300 -0.311 0.000 2.776 242 Y HA -0.143 4.407 4.550 -0.000 0.000 0.034 242 Y C -0.197 175.741 175.900 0.062 0.000 2.031 242 Y CA 0.183 58.271 58.100 -0.020 0.000 1.220 242 Y CB -1.347 37.286 38.460 0.288 0.000 1.892 242 Y HN 0.734 nan 8.280 nan 0.000 0.287 243 D N 3.210 123.562 120.400 -0.079 0.000 2.772 243 D HA -0.197 4.443 4.640 -0.000 0.000 0.233 243 D C 1.378 177.674 176.300 -0.007 0.000 1.143 243 D CA 2.610 56.526 54.000 -0.139 0.000 0.700 243 D CB -1.154 39.439 40.800 -0.345 0.000 1.076 243 D HN 1.898 nan 8.370 nan 0.000 0.430 244 G N 0.286 109.189 108.800 0.171 0.000 2.435 244 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.245 244 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.245 244 G C 0.569 175.496 174.900 0.045 0.000 1.073 244 G CA 0.674 45.978 45.100 0.341 0.000 0.638 244 G HN 0.452 nan 8.290 nan 0.000 0.521 245 K N 1.588 121.974 120.400 -0.023 0.000 2.024 245 K HA 0.286 4.606 4.320 -0.000 0.000 0.210 245 K C 0.714 177.243 176.600 -0.118 0.000 1.181 245 K CA -0.130 56.110 56.287 -0.078 0.000 1.234 245 K CB 0.051 32.527 32.500 -0.040 0.000 1.179 245 K HN 0.246 nan 8.250 nan 0.000 0.230 246 V N 4.719 124.408 119.914 -0.375 0.000 2.536 246 V HA -0.152 3.968 4.120 -0.000 0.000 0.287 246 V C 0.131 176.170 176.094 -0.093 0.000 0.979 246 V CA 0.705 62.761 62.300 -0.408 0.000 1.161 246 V CB -0.943 30.531 31.823 -0.582 0.000 0.915 246 V HN 0.531 nan 8.190 nan 0.000 0.467 247 M N 4.349 124.005 119.600 0.093 0.000 2.267 247 M HA 0.734 5.214 4.480 -0.000 0.000 0.289 247 M C -0.464 175.930 176.300 0.156 0.000 1.043 247 M CA -1.187 54.186 55.300 0.121 0.000 0.928 247 M CB 0.985 33.666 32.600 0.135 0.000 1.613 247 M HN 0.254 nan 8.290 nan 0.000 0.450 248 K N 2.940 123.387 120.400 0.080 0.000 2.188 248 K HA 0.836 5.156 4.320 -0.000 0.000 0.246 248 K C -0.158 176.446 176.600 0.007 0.000 1.026 248 K CA 0.518 56.840 56.287 0.059 0.000 0.871 248 K CB -0.105 32.419 32.500 0.040 0.000 1.042 248 K HN 1.111 nan 8.250 nan 0.000 0.509 249 L N -2.956 118.260 121.223 -0.011 0.000 2.485 249 L HA 0.736 5.076 4.340 -0.000 0.000 0.245 249 L C 0.157 177.015 176.870 -0.021 0.000 1.137 249 L CA -0.900 53.904 54.840 -0.061 0.000 0.954 249 L CB 1.482 43.449 42.059 -0.155 0.000 1.560 249 L HN 0.692 nan 8.230 nan 0.000 0.403 250 S N -1.528 114.147 115.700 -0.043 0.000 2.565 250 S HA 0.415 4.885 4.470 -0.000 0.000 0.276 250 S C -2.054 172.580 174.600 0.057 0.000 1.326 250 S CA -0.845 57.352 58.200 -0.005 0.000 1.045 250 S CB 1.087 64.265 63.200 -0.036 0.000 0.918 250 S HN 0.557 nan 8.310 nan 0.000 0.505 251 P HA -0.140 nan 4.420 nan 0.000 0.215 251 P C 1.317 178.754 177.300 0.228 0.000 1.153 251 P CA 1.203 64.448 63.100 0.242 0.000 0.853 251 P CB 0.103 31.916 31.700 0.189 0.000 0.788 252 K N -0.025 120.445 120.400 0.116 0.000 1.969 252 K HA -0.109 4.211 4.320 -0.000 0.000 0.216 252 K C 2.194 178.818 176.600 0.041 0.000 1.048 252 K CA 1.978 58.304 56.287 0.066 0.000 0.948 252 K CB -1.635 30.893 32.500 0.047 0.000 0.726 252 K HN 0.052 nan 8.250 nan 0.000 0.442 253 A N 1.617 124.464 122.820 0.045 0.000 1.917 253 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 253 A C 2.213 179.930 177.584 0.221 0.000 1.182 253 A CA 2.089 54.195 52.037 0.115 0.000 0.633 253 A CB -0.600 18.312 19.000 -0.146 0.000 0.819 253 A HN 0.481 nan 8.150 nan 0.000 0.448 254 E N -0.338 119.925 120.200 0.106 0.000 2.026 254 E HA -0.291 4.059 4.350 -0.000 0.000 0.206 254 E C 2.106 178.631 176.600 -0.126 0.000 1.028 254 E CA 1.908 58.381 56.400 0.122 0.000 0.845 254 E CB -0.297 29.585 29.700 0.304 0.000 0.772 254 E HN 0.904 nan 8.360 nan 0.000 0.462 255 E N 0.552 120.389 120.200 -0.605 0.000 2.070 255 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 255 E C 2.130 177.998 176.600 -1.220 0.000 1.004 255 E CA 1.891 57.557 56.400 -1.224 0.000 0.805 255 E CB -0.442 28.386 29.700 -1.454 0.000 0.744 255 E HN 0.112 nan 8.360 nan 0.000 0.451 256 V N 2.028 121.544 119.914 -0.662 0.000 2.255 256 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 256 V C 2.745 178.631 176.094 -0.347 0.000 1.051 256 V CA 2.122 64.147 62.300 -0.458 0.000 1.018 256 V CB -1.109 30.850 31.823 0.228 0.000 0.641 256 V HN 0.547 nan 8.190 nan 0.000 0.445 257 A N 0.922 123.747 122.820 0.008 0.000 1.892 257 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 257 A C 2.555 180.211 177.584 0.120 0.000 1.188 257 A CA 3.136 55.274 52.037 0.169 0.000 0.631 257 A CB -1.337 18.027 19.000 0.608 0.000 0.822 257 A HN 0.692 nan 8.150 nan 0.000 0.447 258 T N -2.368 112.160 114.554 -0.044 0.000 2.721 258 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 258 T C 1.566 176.224 174.700 -0.069 0.000 1.038 258 T CA 1.878 63.964 62.100 -0.024 0.000 1.145 258 T CB -0.767 68.002 68.868 -0.166 0.000 0.858 258 T HN 0.238 nan 8.240 nan 0.000 0.459 259 F N 1.038 120.950 119.950 -0.064 0.000 2.025 259 F HA 0.088 4.615 4.527 -0.000 0.000 0.297 259 F C 2.277 177.992 175.800 -0.142 0.000 1.132 259 F CA 0.430 58.359 58.000 -0.117 0.000 1.191 259 F CB -1.680 37.274 39.000 -0.076 0.000 0.963 259 F HN 0.187 nan 8.300 nan 0.000 0.481 260 F N 0.591 120.439 119.950 -0.172 0.000 2.065 260 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 260 F C 2.462 177.982 175.800 -0.467 0.000 1.112 260 F CA 1.547 59.199 58.000 -0.581 0.000 1.212 260 F CB -0.425 37.736 39.000 -1.399 0.000 0.975 260 F HN -0.030 nan 8.300 nan 0.000 0.476 261 A N 0.019 122.857 122.820 0.031 0.000 1.997 261 A HA -0.276 4.044 4.320 -0.000 0.000 0.221 261 A C 1.855 179.521 177.584 0.136 0.000 1.172 261 A CA 2.018 54.177 52.037 0.204 0.000 0.645 261 A CB -0.708 18.550 19.000 0.429 0.000 0.813 261 A HN 0.508 nan 8.150 nan 0.000 0.454 262 K N -1.645 118.770 120.400 0.025 0.000 2.551 262 K HA 0.369 4.689 4.320 -0.000 0.000 0.204 262 K C 0.129 176.708 176.600 -0.034 0.000 1.033 262 K CA 0.234 56.506 56.287 -0.024 0.000 1.187 262 K CB 0.065 32.474 32.500 -0.152 0.000 0.900 262 K HN 0.522 nan 8.250 nan 0.000 0.499 263 M N -0.150 119.412 119.600 -0.063 0.000 2.722 263 M HA 0.117 4.597 4.480 -0.000 0.000 0.451 263 M C 0.631 176.851 176.300 -0.133 0.000 1.225 263 M CA 0.047 55.278 55.300 -0.115 0.000 0.874 263 M CB 0.638 33.082 32.600 -0.261 0.000 1.736 263 M HN 0.007 nan 8.290 nan 0.000 0.584 264 L N 0.608 121.813 121.223 -0.031 0.000 2.042 264 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 264 L C 2.179 179.048 176.870 -0.001 0.000 1.076 264 L CA 1.606 56.465 54.840 0.032 0.000 0.749 264 L CB -1.102 41.019 42.059 0.104 0.000 0.893 264 L HN 0.455 nan 8.230 nan 0.000 0.432 265 D N -1.473 118.930 120.400 0.006 0.000 2.178 265 D HA -0.206 4.434 4.640 -0.000 0.000 0.202 265 D C 1.175 177.453 176.300 -0.036 0.000 0.974 265 D CA 0.744 54.737 54.000 -0.012 0.000 0.841 265 D CB -0.664 40.132 40.800 -0.006 0.000 0.953 265 D HN 0.338 nan 8.370 nan 0.000 0.478 266 H N 1.972 120.958 119.070 -0.141 0.000 2.848 266 H HA 0.011 4.567 4.556 -0.000 0.000 0.341 266 H C 1.142 176.321 175.328 -0.249 0.000 1.060 266 H CA 0.374 56.308 56.048 -0.191 0.000 1.444 266 H CB 1.148 30.796 29.762 -0.190 0.000 1.446 266 H HN 0.148 nan 8.280 nan 0.000 0.583 267 E N 3.670 123.915 120.200 0.075 0.000 2.273 267 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 267 E C 0.732 177.293 176.600 -0.065 0.000 1.002 267 E CA 0.932 57.317 56.400 -0.025 0.000 0.828 267 E CB 0.063 29.664 29.700 -0.165 0.000 0.747 267 E HN 0.644 nan 8.360 nan 0.000 0.491 268 Y N 1.101 121.313 120.300 -0.147 0.000 2.097 268 Y HA -0.238 4.312 4.550 -0.000 0.000 0.282 268 Y C 2.950 178.184 175.900 -1.110 0.000 1.152 268 Y CA 2.014 59.586 58.100 -0.879 0.000 1.136 268 Y CB -1.050 36.495 38.460 -1.524 0.000 0.975 268 Y HN 0.251 nan 8.280 nan 0.000 0.498 269 T N -3.465 110.609 114.554 -0.799 0.000 2.929 269 T HA -0.173 4.177 4.350 -0.000 0.000 0.271 269 T C 1.692 176.241 174.700 -0.251 0.000 1.085 269 T CA 1.582 63.277 62.100 -0.674 0.000 1.125 269 T CB -0.956 67.580 68.868 -0.554 0.000 0.874 269 T HN 0.479 nan 8.240 nan 0.000 0.494 270 T N -1.308 113.140 114.554 -0.176 0.000 3.100 270 T HA 0.207 4.557 4.350 -0.000 0.000 0.253 270 T C 0.584 175.264 174.700 -0.032 0.000 1.118 270 T CA -0.317 61.742 62.100 -0.068 0.000 1.058 270 T CB -0.374 68.459 68.868 -0.058 0.000 0.953 270 T HN 0.368 nan 8.240 nan 0.000 0.515 271 K N 2.173 122.546 120.400 -0.046 0.000 2.285 271 K HA 0.206 4.526 4.320 -0.000 0.000 0.286 271 K C 0.837 177.516 176.600 0.133 0.000 1.072 271 K CA -0.539 55.781 56.287 0.055 0.000 0.913 271 K CB 1.049 33.616 32.500 0.112 0.000 1.067 271 K HN 0.127 nan 8.250 nan 0.000 0.479 272 E N 2.290 122.557 120.200 0.112 0.000 2.026 272 E HA -0.250 4.100 4.350 -0.000 0.000 0.206 272 E C 1.739 178.436 176.600 0.162 0.000 1.028 272 E CA 1.803 58.279 56.400 0.126 0.000 0.845 272 E CB -0.367 29.391 29.700 0.097 0.000 0.772 272 E HN 0.533 nan 8.360 nan 0.000 0.462 273 I N 0.730 121.389 120.570 0.149 0.000 2.248 273 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 273 I C 2.454 178.654 176.117 0.139 0.000 1.107 273 I CA 1.191 62.571 61.300 0.133 0.000 1.373 273 I CB -0.803 37.266 38.000 0.116 0.000 1.055 273 I HN 0.019 nan 8.210 nan 0.000 0.418 274 F N 1.550 121.515 119.950 0.024 0.000 2.095 274 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 274 F C 2.703 178.508 175.800 0.008 0.000 1.104 274 F CA 1.552 59.531 58.000 -0.035 0.000 1.232 274 F CB -0.140 38.813 39.000 -0.077 0.000 0.987 274 F HN -0.161 nan 8.300 nan 0.000 0.475 275 R N 0.825 121.566 120.500 0.401 0.000 2.080 275 R HA -0.167 4.173 4.340 -0.000 0.000 0.236 275 R C 2.612 179.120 176.300 0.348 0.000 1.137 275 R CA 2.491 58.820 56.100 0.383 0.000 0.943 275 R CB -1.055 29.415 30.300 0.284 0.000 0.846 275 R HN 0.307 nan 8.270 nan 0.000 0.431 276 K N 1.314 121.865 120.400 0.252 0.000 2.034 276 K HA -0.242 4.078 4.320 -0.000 0.000 0.214 276 K C 1.706 178.432 176.600 0.210 0.000 1.051 276 K CA 2.150 58.589 56.287 0.253 0.000 0.931 276 K CB -1.491 31.112 32.500 0.171 0.000 0.715 276 K HN 0.510 nan 8.250 nan 0.000 0.446 277 N N -1.124 117.625 118.700 0.083 0.000 2.094 277 N HA -0.146 4.593 4.740 -0.000 0.000 0.191 277 N C 1.772 177.301 175.510 0.032 0.000 1.023 277 N CA 1.546 54.581 53.050 -0.025 0.000 0.857 277 N CB -0.252 38.102 38.487 -0.222 0.000 1.013 277 N HN 0.523 nan 8.380 nan 0.000 0.426 278 F N 1.949 121.873 119.950 -0.043 0.000 1.990 278 F HA -0.223 4.304 4.527 0.000 0.000 0.294 278 F C 2.128 178.112 175.800 0.307 0.000 1.177 278 F CA 1.110 59.157 58.000 0.078 0.000 1.167 278 F CB -0.922 38.185 39.000 0.179 0.000 0.971 278 F HN -0.111 nan 8.300 nan 0.000 0.483 279 F N 1.800 121.802 119.950 0.086 0.000 2.138 279 F HA -0.432 4.095 4.527 0.000 0.000 0.290 279 F C 2.699 178.485 175.800 -0.023 0.000 1.133 279 F CA 2.593 60.634 58.000 0.069 0.000 1.280 279 F CB -1.509 37.636 39.000 0.243 0.000 0.924 279 F HN 0.221 nan 8.300 nan 0.000 0.528 280 K N -0.218 120.250 120.400 0.114 0.000 2.034 280 K HA -0.259 4.061 4.320 -0.000 0.000 0.214 280 K C 1.820 178.393 176.600 -0.046 0.000 1.051 280 K CA 2.305 58.566 56.287 -0.043 0.000 0.931 280 K CB -0.461 32.039 32.500 -0.001 0.000 0.715 280 K HN 0.263 nan 8.250 nan 0.000 0.446 281 D N -0.474 119.912 120.400 -0.023 0.000 2.144 281 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 281 D C 1.381 177.698 176.300 0.027 0.000 0.984 281 D CA 0.877 54.867 54.000 -0.016 0.000 0.834 281 D CB -0.271 40.515 40.800 -0.022 0.000 0.955 281 D HN 0.384 nan 8.370 nan 0.000 0.465 282 W N 2.401 123.525 121.300 -0.294 0.000 2.333 282 W HA -0.158 4.503 4.660 0.000 0.000 0.316 282 W C 1.984 178.383 176.519 -0.200 0.000 1.215 282 W CA 1.101 58.258 57.345 -0.313 0.000 1.278 282 W CB -0.421 28.676 29.460 -0.604 0.000 1.154 282 W HN -0.139 nan 8.180 nan 0.000 0.486 283 R N 0.449 120.887 120.500 -0.104 0.000 2.168 283 R HA -0.253 4.087 4.340 -0.000 0.000 0.242 283 R C 2.009 178.203 176.300 -0.177 0.000 1.123 283 R CA 2.281 58.239 56.100 -0.236 0.000 0.928 283 R CB -1.562 28.603 30.300 -0.226 0.000 0.873 283 R HN 0.299 nan 8.270 nan 0.000 0.434 284 K N 0.763 121.101 120.400 -0.102 0.000 2.127 284 K HA -0.149 4.170 4.320 -0.000 0.000 0.208 284 K C 1.294 177.860 176.600 -0.056 0.000 1.047 284 K CA 1.316 57.562 56.287 -0.069 0.000 0.927 284 K CB -0.066 32.411 32.500 -0.038 0.000 0.716 284 K HN 0.230 nan 8.250 nan 0.000 0.450 285 E N 0.640 120.817 120.200 -0.037 0.000 2.321 285 E HA 0.036 4.385 4.350 -0.000 0.000 0.189 285 E C 0.570 177.123 176.600 -0.079 0.000 1.125 285 E CA 0.288 56.685 56.400 -0.006 0.000 1.005 285 E CB -0.568 29.202 29.700 0.116 0.000 1.140 285 E HN 0.473 nan 8.360 nan 0.000 0.457 286 M N -2.599 116.914 119.600 -0.145 0.000 2.880 286 M HA 0.397 4.877 4.480 -0.000 0.000 0.269 286 M C -0.365 175.847 176.300 -0.147 0.000 1.248 286 M CA -1.051 54.142 55.300 -0.179 0.000 0.821 286 M CB 1.722 34.122 32.600 -0.333 0.000 1.650 286 M HN -0.168 nan 8.290 nan 0.000 0.479 287 T N -0.974 113.501 114.554 -0.132 0.000 2.918 287 T HA 0.266 4.616 4.350 -0.000 0.000 0.302 287 T C 0.503 175.137 174.700 -0.111 0.000 1.045 287 T CA 0.285 62.325 62.100 -0.100 0.000 1.114 287 T CB 0.188 69.010 68.868 -0.077 0.000 0.965 287 T HN 0.845 nan 8.240 nan 0.000 0.540 288 N N 2.205 120.855 118.700 -0.084 0.000 2.058 288 N HA -0.209 4.531 4.740 -0.000 0.000 0.200 288 N C 2.198 177.662 175.510 -0.076 0.000 1.033 288 N CA 2.269 55.273 53.050 -0.076 0.000 0.880 288 N CB -1.333 37.121 38.487 -0.054 0.000 1.069 288 N HN 0.938 nan 8.380 nan 0.000 0.461 289 E N 1.505 121.668 120.200 -0.062 0.000 2.072 289 E HA -0.368 3.982 4.350 -0.000 0.000 0.218 289 E C 1.852 178.412 176.600 -0.066 0.000 1.051 289 E CA 2.185 58.554 56.400 -0.051 0.000 0.880 289 E CB -1.527 28.148 29.700 -0.042 0.000 0.783 289 E HN 0.763 nan 8.360 nan 0.000 0.473 290 E N 0.378 120.517 120.200 -0.101 0.000 2.033 290 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 290 E C 2.413 178.909 176.600 -0.173 0.000 1.011 290 E CA 1.482 57.791 56.400 -0.151 0.000 0.815 290 E CB -0.260 29.302 29.700 -0.230 0.000 0.755 290 E HN 0.520 nan 8.360 nan 0.000 0.451 291 K N 0.701 120.987 120.400 -0.189 0.000 2.173 291 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 291 K C 1.807 178.334 176.600 -0.121 0.000 1.046 291 K CA 1.816 57.989 56.287 -0.189 0.000 0.929 291 K CB -0.383 32.018 32.500 -0.164 0.000 0.720 291 K HN 0.247 nan 8.250 nan 0.000 0.453 292 N N 0.950 119.604 118.700 -0.076 0.000 2.109 292 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 292 N C 2.110 177.628 175.510 0.013 0.000 1.034 292 N CA 1.178 54.209 53.050 -0.031 0.000 0.846 292 N CB -0.315 38.159 38.487 -0.021 0.000 1.010 292 N HN 0.232 nan 8.380 nan 0.000 0.425 293 I N -0.306 120.283 120.570 0.032 0.000 2.439 293 I HA -0.022 4.148 4.170 -0.000 0.000 0.251 293 I C 0.922 177.195 176.117 0.260 0.000 1.139 293 I CA 1.336 62.714 61.300 0.131 0.000 1.438 293 I CB -0.267 37.819 38.000 0.142 0.000 1.085 293 I HN 0.030 nan 8.210 nan 0.000 0.427 294 I N 1.901 122.518 120.570 0.079 0.000 3.525 294 I HA 0.042 4.212 4.170 -0.000 0.000 0.311 294 I C 1.585 177.778 176.117 0.126 0.000 1.329 294 I CA 0.110 61.390 61.300 -0.033 0.000 1.382 294 I CB -0.964 36.821 38.000 -0.359 0.000 1.328 294 I HN 0.257 nan 8.210 nan 0.000 0.493 295 T N 0.905 115.593 114.554 0.223 0.000 3.118 295 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 295 T C 0.545 175.502 174.700 0.427 0.000 1.166 295 T CA 1.112 63.342 62.100 0.217 0.000 1.073 295 T CB -0.425 68.548 68.868 0.176 0.000 0.884 295 T HN 0.459 nan 8.240 nan 0.000 0.550 296 N N -0.001 119.012 118.700 0.522 0.000 2.578 296 N HA 0.225 4.965 4.740 -0.000 0.000 0.282 296 N C 0.252 175.965 175.510 0.339 0.000 1.119 296 N CA -0.577 52.783 53.050 0.518 0.000 0.948 296 N CB 1.233 39.955 38.487 0.392 0.000 1.546 296 N HN 0.158 nan 8.380 nan 0.000 0.525 297 L N 1.004 122.253 121.223 0.044 0.000 2.341 297 L HA 0.413 4.752 4.340 -0.000 0.000 0.214 297 L C 1.079 177.999 176.870 0.083 0.000 1.115 297 L CA 0.717 55.601 54.840 0.074 0.000 0.820 297 L CB -0.077 41.940 42.059 -0.070 0.000 0.944 297 L HN 0.411 nan 8.230 nan 0.000 0.452 298 S N 0.371 116.081 115.700 0.016 0.000 3.120 298 S HA 0.138 4.608 4.470 -0.000 0.000 0.259 298 S C 0.697 175.389 174.600 0.153 0.000 1.191 298 S CA 0.160 58.396 58.200 0.061 0.000 1.257 298 S CB -0.658 62.566 63.200 0.039 0.000 0.964 298 S HN 0.647 nan 8.310 nan 0.000 0.473 299 K N -0.788 119.762 120.400 0.250 0.000 2.524 299 K HA 0.124 4.444 4.320 -0.000 0.000 0.181 299 K C -0.266 176.621 176.600 0.479 0.000 1.665 299 K CA -0.276 56.210 56.287 0.331 0.000 1.037 299 K CB -0.175 32.581 32.500 0.425 0.000 1.476 299 K HN 0.333 nan 8.250 nan 0.000 0.583 300 C N 1.228 120.760 119.300 0.386 0.000 2.470 300 C HA 0.332 4.792 4.460 -0.000 0.000 0.350 300 C C 0.209 175.210 174.990 0.018 0.000 1.341 300 C CA 0.061 59.249 59.018 0.283 0.000 2.440 300 C CB 0.521 28.496 27.740 0.391 0.000 2.295 300 C HN 0.388 nan 8.230 nan 0.000 0.645 301 D N -0.943 119.228 120.400 -0.383 0.000 2.330 301 D HA 0.386 5.026 4.640 -0.000 0.000 0.249 301 D C -0.256 175.813 176.300 -0.385 0.000 1.306 301 D CA -0.340 53.467 54.000 -0.320 0.000 0.956 301 D CB 0.162 40.728 40.800 -0.389 0.000 1.261 301 D HN 0.414 nan 8.370 nan 0.000 0.544 302 F N 0.984 120.906 119.950 -0.045 0.000 2.789 302 F HA 0.029 4.556 4.527 -0.000 0.000 0.300 302 F C 2.697 178.544 175.800 0.079 0.000 1.132 302 F CA 0.491 58.548 58.000 0.095 0.000 1.404 302 F CB -0.014 39.027 39.000 0.067 0.000 1.114 302 F HN 0.394 nan 8.300 nan 0.000 0.584 303 T N -1.141 113.502 114.554 0.148 0.000 2.620 303 T HA -0.419 3.931 4.350 -0.000 0.000 0.267 303 T C 1.970 176.732 174.700 0.104 0.000 1.044 303 T CA 2.059 64.212 62.100 0.088 0.000 1.161 303 T CB -0.795 68.061 68.868 -0.021 0.000 0.862 303 T HN 0.451 nan 8.240 nan 0.000 0.438 304 Q N 0.796 120.639 119.800 0.071 0.000 2.045 304 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 304 Q C 2.566 178.682 176.000 0.192 0.000 0.991 304 Q CA 2.197 58.068 55.803 0.114 0.000 0.851 304 Q CB -0.355 28.471 28.738 0.147 0.000 0.911 304 Q HN 0.755 nan 8.270 nan 0.000 0.418 305 M N -0.108 119.649 119.600 0.261 0.000 2.108 305 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 305 M C 2.512 179.053 176.300 0.402 0.000 1.066 305 M CA 1.634 57.152 55.300 0.362 0.000 1.107 305 M CB -0.606 32.275 32.600 0.469 0.000 1.356 305 M HN 0.217 nan 8.290 nan 0.000 0.406 306 S N 0.301 116.209 115.700 0.346 0.000 2.359 306 S HA -0.208 4.262 4.470 -0.000 0.000 0.223 306 S C 2.037 176.801 174.600 0.274 0.000 1.039 306 S CA 1.537 59.922 58.200 0.309 0.000 1.042 306 S CB -0.181 63.146 63.200 0.212 0.000 0.915 306 S HN 0.452 nan 8.310 nan 0.000 0.439 307 Q N 0.213 120.136 119.800 0.205 0.000 2.047 307 Q HA -0.192 4.147 4.340 -0.000 0.000 0.211 307 Q C 1.903 178.023 176.000 0.200 0.000 1.005 307 Q CA 2.055 57.956 55.803 0.163 0.000 0.866 307 Q CB -1.402 27.407 28.738 0.117 0.000 0.938 307 Q HN 0.777 nan 8.270 nan 0.000 0.414 308 Y N 0.954 121.252 120.300 -0.003 0.000 2.040 308 Y HA -0.272 4.277 4.550 -0.000 0.000 0.275 308 Y C 2.264 178.066 175.900 -0.162 0.000 1.171 308 Y CA 1.395 59.412 58.100 -0.138 0.000 1.123 308 Y CB -1.063 37.220 38.460 -0.295 0.000 0.963 308 Y HN 0.029 nan 8.280 nan 0.000 0.493 309 F N 0.781 120.799 119.950 0.114 0.000 2.095 309 F HA -0.238 4.288 4.527 -0.000 0.000 0.298 309 F C 2.419 178.259 175.800 0.067 0.000 1.104 309 F CA 2.198 60.187 58.000 -0.019 0.000 1.232 309 F CB -0.670 38.318 39.000 -0.020 0.000 0.987 309 F HN 0.033 nan 8.300 nan 0.000 0.475 310 K N 0.097 120.651 120.400 0.257 0.000 2.103 310 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 310 K C 2.340 179.030 176.600 0.149 0.000 1.048 310 K CA 1.251 57.643 56.287 0.175 0.000 0.930 310 K CB -0.626 31.960 32.500 0.142 0.000 0.716 310 K HN 0.256 nan 8.250 nan 0.000 0.444 311 A N 2.111 125.031 122.820 0.166 0.000 1.835 311 A HA -0.245 4.075 4.320 -0.000 0.000 0.215 311 A C 2.297 179.977 177.584 0.159 0.000 1.199 311 A CA 1.621 53.747 52.037 0.149 0.000 0.615 311 A CB -0.769 18.324 19.000 0.156 0.000 0.838 311 A HN 0.342 nan 8.150 nan 0.000 0.444 312 Q N -0.048 119.882 119.800 0.217 0.000 2.217 312 Q HA -0.227 4.113 4.340 -0.000 0.000 0.209 312 Q C 1.849 177.930 176.000 0.135 0.000 0.988 312 Q CA 2.658 58.570 55.803 0.182 0.000 0.878 312 Q CB -0.885 27.899 28.738 0.078 0.000 0.909 312 Q HN 0.598 nan 8.270 nan 0.000 0.424 313 T N 1.019 115.656 114.554 0.138 0.000 2.588 313 T HA -0.172 4.177 4.350 -0.000 0.000 0.261 313 T C 2.124 176.879 174.700 0.092 0.000 1.069 313 T CA 2.685 64.854 62.100 0.116 0.000 1.172 313 T CB -0.863 68.076 68.868 0.118 0.000 0.863 313 T HN 0.704 nan 8.240 nan 0.000 0.408 314 E N 1.252 121.504 120.200 0.087 0.000 2.187 314 E HA -0.111 4.239 4.350 -0.000 0.000 0.199 314 E C 2.285 178.924 176.600 0.065 0.000 1.004 314 E CA 1.813 58.254 56.400 0.068 0.000 0.813 314 E CB -1.217 28.520 29.700 0.063 0.000 0.736 314 E HN 0.624 nan 8.360 nan 0.000 0.468 315 A N 0.659 123.525 122.820 0.077 0.000 1.845 315 A HA 0.071 4.391 4.320 -0.000 0.000 0.215 315 A C 2.775 180.399 177.584 0.068 0.000 1.195 315 A CA 3.398 55.478 52.037 0.072 0.000 0.616 315 A CB -1.032 18.021 19.000 0.089 0.000 0.832 315 A HN 0.810 nan 8.150 nan 0.000 0.443 316 R N -0.763 119.783 120.500 0.077 0.000 2.117 316 R HA -0.054 4.286 4.340 -0.000 0.000 0.243 316 R C 1.993 178.329 176.300 0.060 0.000 1.143 316 R CA 2.526 58.668 56.100 0.071 0.000 0.968 316 R CB -1.958 28.389 30.300 0.079 0.000 0.863 316 R HN 0.873 nan 8.270 nan 0.000 0.444 317 K N 0.347 120.782 120.400 0.059 0.000 3.192 317 K HA 0.516 4.836 4.320 -0.000 0.000 0.269 317 K C 1.110 177.737 176.600 0.044 0.000 1.270 317 K CA 0.910 57.226 56.287 0.049 0.000 1.249 317 K CB -0.751 31.778 32.500 0.048 0.000 1.528 317 K HN 1.091 nan 8.250 nan 0.000 0.360 318 Q N -2.230 117.596 119.800 0.044 0.000 1.518 318 Q HA 0.506 4.846 4.340 -0.000 0.000 0.149 318 Q C 1.073 177.096 176.000 0.038 0.000 0.714 318 Q CA 0.453 56.280 55.803 0.039 0.000 0.699 318 Q CB -1.350 27.412 28.738 0.039 0.000 1.172 318 Q HN 1.485 nan 8.270 nan 0.000 0.352 319 M N 0.989 120.615 119.600 0.043 0.000 2.250 319 M HA 0.694 5.174 4.480 -0.000 0.000 0.337 319 M C 0.848 177.170 176.300 0.037 0.000 1.161 319 M CA 0.343 55.669 55.300 0.042 0.000 1.088 319 M CB -0.274 32.355 32.600 0.048 0.000 1.639 319 M HN 1.314 nan 8.290 nan 0.000 0.447 320 S N 2.439 118.159 115.700 0.034 0.000 2.558 320 S HA 0.429 4.898 4.470 -0.000 0.000 0.288 320 S C 1.604 176.223 174.600 0.032 0.000 1.318 320 S CA 0.505 58.723 58.200 0.030 0.000 1.056 320 S CB 0.424 63.641 63.200 0.028 0.000 0.853 320 S HN 1.535 nan 8.310 nan 0.000 0.505 321 K N 3.252 123.669 120.400 0.029 0.000 2.001 321 K HA -0.105 4.215 4.320 -0.000 0.000 0.214 321 K C 2.517 179.136 176.600 0.030 0.000 1.050 321 K CA 2.585 58.890 56.287 0.030 0.000 0.934 321 K CB -2.244 30.272 32.500 0.027 0.000 0.718 321 K HN 1.021 nan 8.250 nan 0.000 0.443 322 E N 0.169 120.385 120.200 0.028 0.000 2.058 322 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 322 E C 2.396 179.014 176.600 0.030 0.000 0.997 322 E CA 2.587 59.004 56.400 0.028 0.000 0.801 322 E CB -1.517 28.197 29.700 0.024 0.000 0.746 322 E HN 0.895 nan 8.360 nan 0.000 0.450 323 E N 1.447 121.665 120.200 0.031 0.000 2.033 323 E HA -0.315 4.035 4.350 -0.000 0.000 0.199 323 E C 2.194 178.816 176.600 0.038 0.000 1.011 323 E CA 1.954 58.374 56.400 0.034 0.000 0.815 323 E CB -0.742 28.978 29.700 0.034 0.000 0.755 323 E HN 0.714 nan 8.360 nan 0.000 0.451 324 K N -0.350 120.074 120.400 0.040 0.000 2.025 324 K HA 0.039 4.359 4.320 -0.000 0.000 0.207 324 K C 2.385 179.011 176.600 0.044 0.000 1.049 324 K CA 1.122 57.436 56.287 0.044 0.000 0.933 324 K CB -0.374 32.152 32.500 0.044 0.000 0.714 324 K HN 0.286 nan 8.250 nan 0.000 0.438 325 L N 2.128 123.374 121.223 0.040 0.000 2.054 325 L HA -0.376 3.964 4.340 -0.000 0.000 0.220 325 L C 2.460 179.355 176.870 0.041 0.000 1.081 325 L CA 3.064 57.927 54.840 0.039 0.000 0.780 325 L CB -0.877 41.202 42.059 0.034 0.000 0.893 325 L HN 0.200 nan 8.230 nan 0.000 0.438 326 K N 0.434 120.857 120.400 0.039 0.000 2.000 326 K HA -0.240 4.080 4.320 -0.000 0.000 0.218 326 K C 2.145 178.772 176.600 0.046 0.000 1.053 326 K CA 2.706 59.016 56.287 0.039 0.000 0.946 326 K CB -1.940 30.583 32.500 0.037 0.000 0.723 326 K HN 0.824 nan 8.250 nan 0.000 0.446 327 I N -0.129 120.470 120.570 0.049 0.000 2.208 327 I HA -0.322 3.847 4.170 -0.000 0.000 0.245 327 I C 2.462 178.616 176.117 0.061 0.000 1.097 327 I CA 2.888 64.222 61.300 0.056 0.000 1.363 327 I CB -0.314 37.721 38.000 0.058 0.000 1.051 327 I HN 0.395 nan 8.210 nan 0.000 0.413 328 K N 2.109 122.544 120.400 0.058 0.000 2.015 328 K HA -0.274 4.046 4.320 -0.000 0.000 0.216 328 K C 1.768 178.407 176.600 0.066 0.000 1.052 328 K CA 2.763 59.087 56.287 0.062 0.000 0.937 328 K CB -0.730 31.803 32.500 0.054 0.000 0.719 328 K HN 0.668 nan 8.250 nan 0.000 0.446 329 E N 0.621 120.856 120.200 0.059 0.000 2.106 329 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 329 E C 2.124 178.762 176.600 0.062 0.000 0.984 329 E CA 1.316 57.751 56.400 0.059 0.000 0.806 329 E CB -0.311 29.417 29.700 0.048 0.000 0.750 329 E HN 0.700 nan 8.360 nan 0.000 0.458 330 E N 1.983 122.219 120.200 0.059 0.000 2.058 330 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 330 E C 1.568 178.213 176.600 0.075 0.000 0.997 330 E CA 1.643 58.079 56.400 0.061 0.000 0.801 330 E CB -0.332 29.402 29.700 0.057 0.000 0.746 330 E HN 0.357 nan 8.360 nan 0.000 0.450 331 N N 0.374 119.124 118.700 0.084 0.000 2.223 331 N HA -0.173 4.567 4.740 -0.000 0.000 0.185 331 N C 2.150 177.732 175.510 0.120 0.000 1.016 331 N CA 1.241 54.353 53.050 0.104 0.000 0.863 331 N CB -0.232 38.319 38.487 0.105 0.000 0.983 331 N HN 0.460 nan 8.380 nan 0.000 0.429 332 E N 1.692 121.957 120.200 0.109 0.000 2.077 332 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 332 E C 2.160 178.832 176.600 0.119 0.000 0.989 332 E CA 1.790 58.264 56.400 0.123 0.000 0.800 332 E CB -1.166 28.596 29.700 0.103 0.000 0.746 332 E HN 0.588 nan 8.360 nan 0.000 0.452 333 K N 0.439 120.892 120.400 0.088 0.000 2.059 333 K HA -0.058 4.262 4.320 -0.000 0.000 0.212 333 K C 2.403 179.039 176.600 0.060 0.000 1.050 333 K CA 1.848 58.175 56.287 0.066 0.000 0.927 333 K CB -1.392 31.137 32.500 0.049 0.000 0.714 333 K HN 0.591 nan 8.250 nan 0.000 0.447 334 L N 0.734 121.997 121.223 0.068 0.000 2.010 334 L HA -0.209 4.131 4.340 -0.000 0.000 0.219 334 L C 2.490 179.335 176.870 -0.042 0.000 1.077 334 L CA 2.222 57.085 54.840 0.038 0.000 0.773 334 L CB -0.511 41.577 42.059 0.047 0.000 0.892 334 L HN 0.501 nan 8.230 nan 0.000 0.436 335 L N -0.891 120.372 121.223 0.067 0.000 1.956 335 L HA -0.283 4.057 4.340 -0.000 0.000 0.216 335 L C 2.600 179.640 176.870 0.283 0.000 1.073 335 L CA 1.741 56.690 54.840 0.180 0.000 0.762 335 L CB -1.057 41.213 42.059 0.352 0.000 0.889 335 L HN 0.144 nan 8.230 nan 0.000 0.433 336 K N -0.019 120.572 120.400 0.319 0.000 2.144 336 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 336 K C 2.007 178.696 176.600 0.149 0.000 1.047 336 K CA 1.500 57.945 56.287 0.264 0.000 0.927 336 K CB -0.305 32.252 32.500 0.095 0.000 0.716 336 K HN 0.348 nan 8.250 nan 0.000 0.454 337 E N -1.765 118.421 120.200 -0.023 0.000 2.489 337 E HA -0.006 4.344 4.350 -0.000 0.000 0.204 337 E C 0.209 176.539 176.600 -0.449 0.000 1.006 337 E CA 0.258 56.515 56.400 -0.239 0.000 0.936 337 E CB 0.444 29.925 29.700 -0.366 0.000 1.002 337 E HN 0.286 nan 8.360 nan 0.000 0.488 338 Y N -1.808 118.421 120.300 -0.119 0.000 2.540 338 Y HA 0.341 4.891 4.550 -0.000 0.000 0.257 338 Y C 1.627 177.386 175.900 -0.236 0.000 1.090 338 Y CA 0.332 58.246 58.100 -0.309 0.000 1.242 338 Y CB 1.332 39.369 38.460 -0.704 0.000 1.325 338 Y HN 0.062 nan 8.280 nan 0.000 0.544 339 G N -1.105 107.730 108.800 0.057 0.000 3.277 339 G HA2 0.248 4.208 3.960 -0.000 0.000 0.243 339 G HA3 0.248 4.208 3.960 -0.000 0.000 0.243 339 G C -0.532 173.977 174.900 -0.650 0.000 1.107 339 G CA 0.191 45.278 45.100 -0.022 0.000 0.771 339 G HN 0.056 nan 8.290 nan 0.000 0.544 340 F N 1.065 121.120 119.950 0.174 0.000 2.941 340 F HA 0.310 4.837 4.527 -0.000 0.000 0.359 340 F C 0.874 176.724 175.800 0.083 0.000 1.231 340 F CA -1.841 56.227 58.000 0.112 0.000 1.089 340 F CB -0.093 38.957 39.000 0.084 0.000 1.407 340 F HN 0.144 nan 8.300 nan 0.000 0.538 341 C N 1.466 120.879 119.300 0.187 0.000 2.769 341 C HA 0.791 5.251 4.460 -0.000 0.000 0.296 341 C C 0.189 175.237 174.990 0.096 0.000 1.538 341 C CA -0.512 58.578 59.018 0.121 0.000 2.178 341 C CB 0.310 28.068 27.740 0.030 0.000 2.077 341 C HN 0.642 nan 8.230 nan 0.000 0.648 342 I N 1.121 121.701 120.570 0.017 0.000 2.476 342 I HA 0.450 4.620 4.170 -0.000 0.000 0.281 342 I C -0.119 175.960 176.117 -0.064 0.000 1.040 342 I CA 0.106 61.442 61.300 0.059 0.000 1.094 342 I CB 1.163 39.291 38.000 0.213 0.000 1.219 342 I HN 0.807 nan 8.210 nan 0.000 0.450 343 M N 4.148 123.733 119.600 -0.026 0.000 2.528 343 M HA 0.371 4.851 4.480 -0.000 0.000 0.321 343 M C 0.428 176.813 176.300 0.142 0.000 1.153 343 M CA -0.063 55.185 55.300 -0.086 0.000 0.951 343 M CB 1.331 33.826 32.600 -0.176 0.000 1.705 343 M HN 0.675 nan 8.290 nan 0.000 0.451 344 D N 1.674 122.221 120.400 0.245 0.000 4.357 344 D HA -0.320 4.320 4.640 -0.000 0.000 0.270 344 D C 0.375 176.747 176.300 0.121 0.000 1.647 344 D CA 2.781 56.958 54.000 0.295 0.000 1.703 344 D CB -0.431 40.591 40.800 0.370 0.000 0.992 344 D HN 0.848 nan 8.370 nan 0.000 0.878 345 N N -1.652 117.019 118.700 -0.049 0.000 1.850 345 N HA -0.029 4.710 4.740 -0.000 0.000 0.225 345 N C -1.376 173.573 175.510 -0.935 0.000 1.455 345 N CA 0.048 52.814 53.050 -0.474 0.000 0.689 345 N CB 0.659 38.785 38.487 -0.601 0.000 1.034 345 N HN 0.241 nan 8.380 nan 0.000 0.581 346 H N -0.312 118.659 119.070 -0.166 0.000 2.928 346 H HA 0.332 4.888 4.556 -0.000 0.000 0.371 346 H C -1.059 174.231 175.328 -0.063 0.000 1.186 346 H CA -0.770 55.155 56.048 -0.204 0.000 1.134 346 H CB 1.837 31.338 29.762 -0.435 0.000 1.824 346 H HN -0.063 nan 8.280 nan 0.000 0.554 347 K N 2.363 122.809 120.400 0.077 0.000 2.266 347 K HA 0.196 4.516 4.320 -0.000 0.000 0.274 347 K C -0.682 176.030 176.600 0.187 0.000 1.090 347 K CA -0.219 56.133 56.287 0.109 0.000 0.925 347 K CB 0.545 33.072 32.500 0.044 0.000 1.225 347 K HN 0.567 nan 8.250 nan 0.000 0.458 348 E N 2.866 123.194 120.200 0.214 0.000 2.232 348 E HA 0.246 4.596 4.350 -0.000 0.000 0.264 348 E C -0.684 176.100 176.600 0.308 0.000 0.973 348 E CA -1.079 55.469 56.400 0.246 0.000 0.849 348 E CB 2.031 31.821 29.700 0.150 0.000 1.198 348 E HN 0.436 nan 8.360 nan 0.000 0.407 349 R N 1.287 121.941 120.500 0.256 0.000 2.410 349 R HA 0.261 4.601 4.340 -0.000 0.000 0.288 349 R C -0.460 175.799 176.300 -0.068 0.000 1.051 349 R CA -0.484 55.613 56.100 -0.006 0.000 1.021 349 R CB 0.449 30.746 30.300 -0.005 0.000 1.032 349 R HN 0.344 nan 8.270 nan 0.000 0.481 350 I N 2.764 123.242 120.570 -0.153 0.000 2.834 350 I HA 0.154 4.324 4.170 -0.000 0.000 0.305 350 I C 1.214 177.247 176.117 -0.140 0.000 1.008 350 I CA 0.456 61.695 61.300 -0.102 0.000 1.273 350 I CB 1.562 39.532 38.000 -0.049 0.000 1.432 350 I HN 0.897 nan 8.210 nan 0.000 0.557 351 A N 3.632 126.384 122.820 -0.113 0.000 1.835 351 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 351 A C 0.402 177.859 177.584 -0.210 0.000 1.199 351 A CA 1.853 53.817 52.037 -0.123 0.000 0.615 351 A CB -0.474 18.479 19.000 -0.079 0.000 0.838 351 A HN 0.828 nan 8.150 nan 0.000 0.444 352 N N -1.593 116.967 118.700 -0.233 0.000 2.648 352 N HA 0.256 4.996 4.740 -0.000 0.000 0.272 352 N C -0.325 175.004 175.510 -0.302 0.000 1.118 352 N CA -0.308 52.499 53.050 -0.405 0.000 0.973 352 N CB 0.038 38.362 38.487 -0.271 0.000 1.565 352 N HN 0.172 nan 8.380 nan 0.000 0.542 353 F N 0.157 120.090 119.950 -0.027 0.000 2.367 353 F HA 0.365 4.892 4.527 -0.000 0.000 0.298 353 F C 0.608 176.374 175.800 -0.056 0.000 1.094 353 F CA -0.225 57.759 58.000 -0.027 0.000 1.409 353 F CB -0.290 38.708 39.000 -0.003 0.000 1.064 353 F HN 0.102 nan 8.300 nan 0.000 0.528 354 K N 2.567 123.051 120.400 0.140 0.000 2.363 354 K HA 0.230 4.550 4.320 -0.000 0.000 0.289 354 K C 0.028 176.621 176.600 -0.011 0.000 1.063 354 K CA -0.102 56.258 56.287 0.123 0.000 0.967 354 K CB 0.516 33.081 32.500 0.109 0.000 0.987 354 K HN 0.224 nan 8.250 nan 0.000 0.473 355 I N 2.489 123.003 120.570 -0.094 0.000 2.752 355 I HA -0.094 4.076 4.170 -0.000 0.000 0.287 355 I C 1.041 177.062 176.117 -0.160 0.000 1.188 355 I CA 0.150 61.315 61.300 -0.226 0.000 1.427 355 I CB 0.318 37.971 38.000 -0.579 0.000 1.365 355 I HN 0.555 nan 8.210 nan 0.000 0.585 356 E N 7.227 127.388 120.200 -0.066 0.000 2.606 356 E HA 0.005 4.355 4.350 -0.000 0.000 0.248 356 E C -2.194 174.347 176.600 -0.099 0.000 1.005 356 E CA -1.155 55.252 56.400 0.012 0.000 0.946 356 E CB 0.396 30.238 29.700 0.236 0.000 0.928 356 E HN 0.223 nan 8.360 nan 0.000 0.494 357 P HA 0.094 nan 4.420 nan 0.000 0.275 357 P C -2.429 174.808 177.300 -0.105 0.000 1.228 357 P CA -1.035 62.021 63.100 -0.074 0.000 0.786 357 P CB 0.297 31.973 31.700 -0.040 0.000 0.927 358 P HA 0.248 nan 4.420 nan 0.000 0.271 358 P C 0.090 177.151 177.300 -0.399 0.000 1.233 358 P CA 0.399 63.404 63.100 -0.158 0.000 0.789 358 P CB 0.606 32.286 31.700 -0.032 0.000 0.951 359 G N -0.200 108.251 108.800 -0.581 0.000 2.392 359 G HA2 0.345 4.305 3.960 -0.000 0.000 0.260 359 G HA3 0.345 4.305 3.960 -0.000 0.000 0.260 359 G C -1.964 172.546 174.900 -0.651 0.000 1.226 359 G CA -0.752 43.746 45.100 -1.003 0.000 0.913 359 G HN 0.447 nan 8.290 nan 0.000 0.483 360 L N 1.285 122.221 121.223 -0.477 0.000 2.318 360 L HA 0.436 4.776 4.340 -0.000 0.000 0.277 360 L C -0.205 176.540 176.870 -0.207 0.000 1.008 360 L CA -0.630 54.048 54.840 -0.269 0.000 0.846 360 L CB 1.584 43.531 42.059 -0.187 0.000 1.220 360 L HN 0.569 nan 8.230 nan 0.000 0.423 361 F N 5.366 125.121 119.950 -0.326 0.000 2.593 361 F HA 0.013 4.540 4.527 -0.000 0.000 0.393 361 F C 0.613 176.189 175.800 -0.373 0.000 1.037 361 F CA -0.335 57.479 58.000 -0.309 0.000 1.195 361 F CB 0.291 39.107 39.000 -0.307 0.000 1.034 361 F HN 0.438 nan 8.300 nan 0.000 0.552 362 R N 5.912 125.963 120.500 -0.748 0.000 2.198 362 R HA 0.363 4.703 4.340 -0.000 0.000 0.339 362 R C -0.104 175.612 176.300 -0.973 0.000 1.020 362 R CA -0.463 55.151 56.100 -0.810 0.000 0.864 362 R CB 0.864 30.992 30.300 -0.287 0.000 1.105 362 R HN 0.815 nan 8.270 nan 0.000 0.463 363 G N 3.449 111.728 108.800 -0.869 0.000 2.370 363 G HA2 0.312 4.272 3.960 -0.000 0.000 0.317 363 G HA3 0.312 4.272 3.960 -0.000 0.000 0.317 363 G C -0.060 174.864 174.900 0.040 0.000 1.162 363 G CA -0.806 44.008 45.100 -0.475 0.000 0.922 363 G HN 0.405 nan 8.290 nan 0.000 0.454 364 R N 1.493 122.042 120.500 0.082 0.000 2.585 364 R HA 0.395 4.735 4.340 -0.000 0.000 0.275 364 R C 1.300 177.658 176.300 0.098 0.000 1.018 364 R CA 1.358 57.513 56.100 0.093 0.000 1.072 364 R CB 0.387 30.726 30.300 0.066 0.000 0.953 364 R HN 1.107 nan 8.270 nan 0.000 0.419 365 G N 2.383 111.230 108.800 0.077 0.000 2.692 365 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.248 365 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.248 365 G C -0.456 174.510 174.900 0.110 0.000 1.340 365 G CA -0.169 44.974 45.100 0.072 0.000 0.896 365 G HN 0.867 nan 8.290 nan 0.000 0.570 366 N N 0.621 119.378 118.700 0.094 0.000 3.167 366 N HA 0.091 4.831 4.740 -0.000 0.000 0.318 366 N C 0.402 175.998 175.510 0.143 0.000 1.268 366 N CA 0.073 53.191 53.050 0.114 0.000 1.197 366 N CB -0.192 38.347 38.487 0.086 0.000 1.464 366 N HN 0.626 nan 8.380 nan 0.000 0.555 367 H N 1.032 120.138 119.070 0.060 0.000 2.975 367 H HA 0.037 4.593 4.556 -0.000 0.000 0.303 367 H C -1.515 173.842 175.328 0.048 0.000 1.023 367 H CA -1.784 54.295 56.048 0.053 0.000 1.473 367 H CB 1.116 30.889 29.762 0.018 0.000 1.498 367 H HN 0.217 nan 8.280 nan 0.000 0.549 368 P HA -0.058 nan 4.420 nan 0.000 0.234 368 P C 0.440 177.841 177.300 0.168 0.000 1.167 368 P CA 1.073 64.306 63.100 0.223 0.000 0.763 368 P CB 0.266 32.070 31.700 0.174 0.000 0.835 369 K N -0.673 119.842 120.400 0.192 0.000 2.373 369 K HA 0.207 4.527 4.320 -0.000 0.000 0.202 369 K C 0.694 177.159 176.600 -0.226 0.000 1.025 369 K CA -0.203 56.037 56.287 -0.078 0.000 1.115 369 K CB -0.262 32.176 32.500 -0.103 0.000 0.858 369 K HN 0.172 nan 8.250 nan 0.000 0.525 370 M N -1.496 117.917 119.600 -0.312 0.000 2.219 370 M HA 0.300 4.780 4.480 -0.000 0.000 0.353 370 M C 0.743 176.570 176.300 -0.787 0.000 1.304 370 M CA 1.076 56.064 55.300 -0.521 0.000 1.115 370 M CB 0.899 33.338 32.600 -0.269 0.000 1.664 370 M HN 0.191 nan 8.290 nan 0.000 0.459 371 G N 2.851 110.901 108.800 -1.251 0.000 2.232 371 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.226 371 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.226 371 G C 0.078 174.579 174.900 -0.665 0.000 0.996 371 G CA -0.080 43.968 45.100 -1.753 0.000 0.626 371 G HN 0.704 nan 8.290 nan 0.000 0.509 372 M N 1.019 120.395 119.600 -0.373 0.000 2.240 372 M HA 0.500 4.979 4.480 -0.000 0.000 0.333 372 M C 0.689 176.908 176.300 -0.136 0.000 1.110 372 M CA -0.576 54.620 55.300 -0.173 0.000 1.173 372 M CB 0.916 33.450 32.600 -0.110 0.000 1.458 372 M HN 0.358 nan 8.290 nan 0.000 0.458 373 L N 3.368 124.544 121.223 -0.079 0.000 2.397 373 L HA 0.222 4.562 4.340 -0.000 0.000 0.271 373 L C 0.389 177.209 176.870 -0.084 0.000 1.148 373 L CA 0.421 55.224 54.840 -0.062 0.000 0.825 373 L CB 0.436 42.508 42.059 0.022 0.000 1.117 373 L HN 0.639 nan 8.230 nan 0.000 0.456 374 K N 2.852 123.177 120.400 -0.125 0.000 2.260 374 K HA 0.310 4.630 4.320 -0.000 0.000 0.191 374 K C -0.071 176.482 176.600 -0.078 0.000 1.076 374 K CA -0.004 56.216 56.287 -0.113 0.000 1.077 374 K CB 0.032 32.456 32.500 -0.128 0.000 1.423 374 K HN 0.586 nan 8.250 nan 0.000 0.462 375 R N 0.570 121.024 120.500 -0.078 0.000 3.854 375 R HA 0.014 4.354 4.340 -0.000 0.000 0.268 375 R C -1.974 174.290 176.300 -0.060 0.000 0.968 375 R CA -0.445 55.631 56.100 -0.039 0.000 0.976 375 R CB 0.588 30.871 30.300 -0.028 0.000 1.286 375 R HN 0.448 nan 8.270 nan 0.000 0.567 376 R N 4.386 124.868 120.500 -0.031 0.000 2.210 376 R HA 0.275 4.614 4.340 -0.000 0.000 0.338 376 R C 0.291 176.535 176.300 -0.094 0.000 1.062 376 R CA -0.564 55.507 56.100 -0.049 0.000 0.902 376 R CB 0.294 30.608 30.300 0.024 0.000 1.050 376 R HN 0.327 nan 8.270 nan 0.000 0.461 377 I N 5.664 126.095 120.570 -0.231 0.000 2.556 377 I HA 0.043 4.212 4.170 -0.000 0.000 0.284 377 I C 0.545 176.602 176.117 -0.101 0.000 1.114 377 I CA 0.286 61.389 61.300 -0.328 0.000 1.418 377 I CB 0.457 37.955 38.000 -0.837 0.000 1.394 377 I HN 0.606 nan 8.210 nan 0.000 0.552 378 M N 8.583 128.190 119.600 0.010 0.000 2.654 378 M HA 0.378 4.858 4.480 -0.000 0.000 0.310 378 M C -1.541 174.937 176.300 0.297 0.000 1.211 378 M CA -2.630 52.761 55.300 0.152 0.000 0.947 378 M CB 0.452 33.034 32.600 -0.031 0.000 1.647 378 M HN 0.084 nan 8.290 nan 0.000 0.481 379 P HA -0.135 nan 4.420 nan 0.000 0.219 379 P C 0.558 178.014 177.300 0.260 0.000 1.146 379 P CA 1.325 64.570 63.100 0.242 0.000 0.808 379 P CB 0.295 31.746 31.700 -0.415 0.000 0.779 380 E N -0.874 119.400 120.200 0.124 0.000 2.418 380 E HA -0.095 4.255 4.350 -0.000 0.000 0.197 380 E C 1.042 177.731 176.600 0.148 0.000 1.026 380 E CA 0.851 57.334 56.400 0.138 0.000 0.862 380 E CB -0.698 29.064 29.700 0.104 0.000 0.799 380 E HN 0.374 nan 8.360 nan 0.000 0.518 381 D N -0.452 120.035 120.400 0.145 0.000 2.369 381 D HA 0.046 4.686 4.640 -0.000 0.000 0.211 381 D C 0.180 176.574 176.300 0.156 0.000 1.077 381 D CA 0.056 54.121 54.000 0.107 0.000 0.842 381 D CB 0.927 41.732 40.800 0.008 0.000 0.947 381 D HN 0.105 nan 8.370 nan 0.000 0.509 382 I N 1.587 122.317 120.570 0.267 0.000 2.498 382 I HA 0.334 4.504 4.170 -0.000 0.000 0.301 382 I C 0.360 176.609 176.117 0.221 0.000 0.984 382 I CA -0.630 60.833 61.300 0.272 0.000 1.204 382 I CB 2.029 40.262 38.000 0.388 0.000 1.362 382 I HN -0.251 nan 8.210 nan 0.000 0.471 383 I N 5.919 126.567 120.570 0.129 0.000 2.382 383 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 383 I C -0.260 175.915 176.117 0.096 0.000 1.002 383 I CA -0.658 60.713 61.300 0.117 0.000 1.135 383 I CB 1.811 39.913 38.000 0.169 0.000 1.288 383 I HN 0.215 nan 8.210 nan 0.000 0.448 384 I N 5.036 125.534 120.570 -0.119 0.000 2.396 384 I HA 0.171 4.341 4.170 -0.000 0.000 0.292 384 I C 0.102 176.191 176.117 -0.047 0.000 0.999 384 I CA -0.305 60.903 61.300 -0.153 0.000 1.310 384 I CB 1.127 38.846 38.000 -0.469 0.000 1.404 384 I HN 0.567 nan 8.210 nan 0.000 0.496 385 N N 4.544 123.241 118.700 -0.005 0.000 2.621 385 N HA 0.254 4.993 4.740 -0.000 0.000 0.237 385 N C -0.010 175.539 175.510 0.066 0.000 0.997 385 N CA -0.436 52.504 53.050 -0.183 0.000 0.918 385 N CB 0.967 38.997 38.487 -0.761 0.000 1.122 385 N HN 0.757 nan 8.380 nan 0.000 0.510 386 C N 2.404 121.770 119.300 0.110 0.000 3.596 386 C HA 0.677 5.137 4.460 -0.000 0.000 0.117 386 C C -0.431 174.690 174.990 0.218 0.000 2.314 386 C CA 0.717 59.841 59.018 0.176 0.000 1.297 386 C CB -0.506 27.343 27.740 0.183 0.000 2.098 386 C HN 0.898 nan 8.230 nan 0.000 0.440 387 S N 0.058 115.944 115.700 0.310 0.000 2.494 387 S HA 0.098 4.568 4.470 -0.000 0.000 0.258 387 S C -1.203 173.148 174.600 -0.415 0.000 0.616 387 S CA -0.448 57.732 58.200 -0.033 0.000 0.732 387 S CB -1.453 61.763 63.200 0.028 0.000 1.217 387 S HN 0.708 nan 8.310 nan 0.000 0.497 388 K N 2.419 122.190 120.400 -1.049 0.000 2.178 388 K HA 0.039 4.359 4.320 -0.000 0.000 0.256 388 K C 0.674 177.171 176.600 -0.173 0.000 1.258 388 K CA 1.637 57.561 56.287 -0.606 0.000 1.273 388 K CB -0.598 31.643 32.500 -0.432 0.000 0.834 388 K HN 0.914 nan 8.250 nan 0.000 0.447 389 D N -0.396 119.964 120.400 -0.066 0.000 3.877 389 D HA -0.070 4.570 4.640 -0.000 0.000 0.447 389 D C -0.175 176.200 176.300 0.125 0.000 0.389 389 D CA -0.063 53.966 54.000 0.047 0.000 0.865 389 D CB -0.491 40.368 40.800 0.098 0.000 1.491 389 D HN 0.320 nan 8.370 nan 0.000 0.192 390 A N 0.771 123.673 122.820 0.137 0.000 2.332 390 A HA 0.494 4.814 4.320 -0.000 0.000 0.258 390 A C 0.331 177.953 177.584 0.064 0.000 1.087 390 A CA -0.267 51.878 52.037 0.181 0.000 0.802 390 A CB 0.525 19.459 19.000 -0.110 0.000 1.042 390 A HN 0.140 nan 8.150 nan 0.000 0.489 391 K N 1.765 122.209 120.400 0.072 0.000 2.294 391 K HA 0.166 4.486 4.320 -0.000 0.000 0.288 391 K C -0.553 176.043 176.600 -0.005 0.000 1.072 391 K CA 0.082 56.393 56.287 0.039 0.000 0.960 391 K CB 0.130 32.657 32.500 0.045 0.000 1.043 391 K HN 0.442 nan 8.250 nan 0.000 0.455 392 V N 6.929 126.854 119.914 0.018 0.000 2.529 392 V HA 0.019 4.139 4.120 -0.000 0.000 0.292 392 V C -1.544 174.590 176.094 0.067 0.000 1.028 392 V CA -1.279 61.028 62.300 0.011 0.000 1.074 392 V CB 0.333 32.209 31.823 0.088 0.000 0.958 392 V HN 0.616 nan 8.190 nan 0.000 0.481 393 P HA 0.075 nan 4.420 nan 0.000 0.264 393 P C -0.234 177.312 177.300 0.410 0.000 1.193 393 P CA -0.045 63.180 63.100 0.210 0.000 0.763 393 P CB 0.456 32.289 31.700 0.222 0.000 0.810 394 S N 4.775 120.646 115.700 0.285 0.000 2.481 394 S HA 0.297 4.767 4.470 -0.000 0.000 0.276 394 S C -1.842 172.827 174.600 0.115 0.000 1.247 394 S CA -1.298 57.023 58.200 0.202 0.000 1.053 394 S CB -0.327 62.932 63.200 0.098 0.000 0.925 394 S HN 0.378 nan 8.310 nan 0.000 0.491 395 P HA 0.226 nan 4.420 nan 0.000 0.267 395 P C -2.690 174.364 177.300 -0.410 0.000 1.200 395 P CA -1.203 61.433 63.100 -0.773 0.000 0.772 395 P CB -0.795 30.110 31.700 -1.325 0.000 0.855 396 P HA 0.153 nan 4.420 nan 0.000 0.267 396 P C -2.221 174.972 177.300 -0.178 0.000 1.205 396 P CA -0.662 62.281 63.100 -0.262 0.000 0.765 396 P CB -1.108 30.372 31.700 -0.367 0.000 0.828 397 P HA -0.251 nan 4.420 nan 0.000 0.259 397 P C 1.188 178.404 177.300 -0.141 0.000 1.120 397 P CA 2.482 65.521 63.100 -0.103 0.000 0.759 397 P CB -0.223 31.431 31.700 -0.076 0.000 0.704 398 G N 2.393 111.097 108.800 -0.159 0.000 2.900 398 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.223 398 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.223 398 G C 0.408 175.156 174.900 -0.254 0.000 1.293 398 G CA -0.079 44.885 45.100 -0.227 0.000 0.792 398 G HN 0.666 nan 8.290 nan 0.000 0.527 399 H N 2.390 121.345 119.070 -0.193 0.000 2.822 399 H HA 0.481 5.037 4.556 -0.000 0.000 0.373 399 H C 0.853 176.018 175.328 -0.270 0.000 1.223 399 H CA 1.122 57.033 56.048 -0.228 0.000 1.436 399 H CB 0.736 30.308 29.762 -0.317 0.000 1.439 399 H HN 0.793 nan 8.280 nan 0.000 0.618 400 K N 0.149 120.504 120.400 -0.075 0.000 2.443 400 K HA 0.334 4.654 4.320 -0.000 0.000 0.251 400 K C -1.106 175.430 176.600 -0.106 0.000 0.972 400 K CA -0.931 55.272 56.287 -0.140 0.000 0.833 400 K CB 1.484 33.975 32.500 -0.015 0.000 1.317 400 K HN 0.363 nan 8.250 nan 0.000 0.441 401 W N 1.544 122.894 121.300 0.085 0.000 2.129 401 W HA 0.204 4.864 4.660 -0.000 0.000 0.349 401 W C 1.694 178.265 176.519 0.087 0.000 1.279 401 W CA -0.558 56.846 57.345 0.099 0.000 1.306 401 W CB 0.597 30.119 29.460 0.103 0.000 1.140 401 W HN 0.638 nan 8.180 nan 0.000 0.613 402 K N 0.580 121.223 120.400 0.404 0.000 1.980 402 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 402 K C 0.224 176.948 176.600 0.207 0.000 1.043 402 K CA 1.726 58.154 56.287 0.236 0.000 0.938 402 K CB -0.008 32.609 32.500 0.196 0.000 0.724 402 K HN 0.512 nan 8.250 nan 0.000 0.438 403 E N -0.469 119.854 120.200 0.205 0.000 2.430 403 E HA 0.304 4.654 4.350 -0.000 0.000 0.279 403 E C -1.806 174.854 176.600 0.099 0.000 1.003 403 E CA -0.642 55.844 56.400 0.143 0.000 0.801 403 E CB 2.227 31.989 29.700 0.105 0.000 1.313 403 E HN -0.115 nan 8.360 nan 0.000 0.459 404 V N 2.979 122.918 119.914 0.042 0.000 2.668 404 V HA 0.598 4.718 4.120 -0.000 0.000 0.304 404 V C -0.323 175.665 176.094 -0.177 0.000 1.071 404 V CA -0.761 61.496 62.300 -0.072 0.000 0.894 404 V CB 1.725 33.514 31.823 -0.057 0.000 1.008 404 V HN 0.754 nan 8.190 nan 0.000 0.425 405 R N 2.197 122.520 120.500 -0.295 0.000 2.846 405 R HA 0.714 5.054 4.340 -0.000 0.000 0.263 405 R C -1.301 174.613 176.300 -0.643 0.000 1.080 405 R CA -0.990 54.860 56.100 -0.416 0.000 0.961 405 R CB 1.888 32.125 30.300 -0.105 0.000 1.231 405 R HN 0.651 nan 8.270 nan 0.000 0.465 406 H N -0.047 119.038 119.070 0.026 0.000 2.488 406 H HA 0.206 4.762 4.556 -0.000 0.000 0.237 406 H C -1.313 174.000 175.328 -0.025 0.000 1.395 406 H CA -0.709 55.364 56.048 0.041 0.000 1.491 406 H CB 0.957 30.765 29.762 0.076 0.000 1.567 406 H HN 0.579 nan 8.280 nan 0.000 0.508 407 D N 2.339 122.724 120.400 -0.025 0.000 2.479 407 D HA -0.014 4.626 4.640 -0.000 0.000 0.218 407 D C 1.079 177.204 176.300 -0.293 0.000 1.131 407 D CA -0.380 53.553 54.000 -0.111 0.000 0.916 407 D CB 0.369 41.137 40.800 -0.053 0.000 1.022 407 D HN 0.409 nan 8.370 nan 0.000 0.515 408 N N 2.672 121.035 118.700 -0.562 0.000 2.627 408 N HA -0.125 4.615 4.740 -0.000 0.000 0.196 408 N C 0.439 175.423 175.510 -0.875 0.000 1.268 408 N CA 0.263 52.488 53.050 -1.376 0.000 0.904 408 N CB 0.122 37.647 38.487 -1.603 0.000 1.016 408 N HN 0.169 nan 8.380 nan 0.000 0.448 409 K N 0.275 120.405 120.400 -0.450 0.000 2.417 409 K HA 0.205 4.525 4.320 -0.000 0.000 0.196 409 K C 0.044 176.525 176.600 -0.198 0.000 1.023 409 K CA -0.057 56.063 56.287 -0.279 0.000 1.122 409 K CB 0.474 32.881 32.500 -0.155 0.000 0.850 409 K HN 0.180 nan 8.250 nan 0.000 0.521 410 V N -1.932 117.844 119.914 -0.229 0.000 3.182 410 V HA 0.306 4.426 4.120 -0.000 0.000 0.308 410 V C 1.083 177.127 176.094 -0.083 0.000 1.240 410 V CA -0.938 61.302 62.300 -0.101 0.000 1.063 410 V CB 1.613 33.462 31.823 0.043 0.000 1.076 410 V HN -0.106 nan 8.190 nan 0.000 0.446 411 T N -0.127 114.422 114.554 -0.008 0.000 2.824 411 T HA 0.050 4.400 4.350 -0.000 0.000 0.238 411 T C 0.608 175.274 174.700 -0.058 0.000 1.067 411 T CA 1.017 63.136 62.100 0.032 0.000 1.286 411 T CB -0.242 68.643 68.868 0.028 0.000 0.980 411 T HN 0.842 nan 8.240 nan 0.000 0.414 412 W N 3.564 124.824 121.300 -0.067 0.000 2.711 412 W HA -0.044 4.616 4.660 -0.000 0.000 0.323 412 W C -0.362 176.133 176.519 -0.039 0.000 1.012 412 W CA -0.502 56.810 57.345 -0.055 0.000 1.223 412 W CB -0.396 29.065 29.460 0.001 0.000 1.120 412 W HN 0.209 nan 8.180 nan 0.000 0.550 413 L N 2.548 123.723 121.223 -0.081 0.000 2.477 413 L HA 0.370 4.710 4.340 -0.000 0.000 0.220 413 L C 0.607 177.367 176.870 -0.183 0.000 1.106 413 L CA 0.132 54.722 54.840 -0.417 0.000 0.851 413 L CB -1.004 40.542 42.059 -0.855 0.000 0.994 413 L HN 0.287 nan 8.230 nan 0.000 0.462 414 V N -0.849 119.250 119.914 0.308 0.000 3.120 414 V HA 0.780 4.899 4.120 -0.000 0.000 0.303 414 V C -1.050 175.324 176.094 0.466 0.000 1.238 414 V CA 0.142 62.695 62.300 0.421 0.000 1.008 414 V CB 2.611 34.502 31.823 0.112 0.000 1.064 414 V HN 0.404 nan 8.190 nan 0.000 0.434 415 S N 2.792 118.623 115.700 0.217 0.000 2.587 415 S HA 0.890 5.360 4.470 -0.000 0.000 0.269 415 S C -1.668 172.895 174.600 -0.062 0.000 1.154 415 S CA -0.570 57.513 58.200 -0.196 0.000 0.824 415 S CB 1.965 64.553 63.200 -1.020 0.000 1.118 415 S HN 1.922 nan 8.310 nan 0.000 0.462 416 W N 0.057 121.095 121.300 -0.437 0.000 3.066 416 W HA 0.694 5.354 4.660 -0.000 0.000 0.330 416 W C -1.399 174.896 176.519 -0.373 0.000 1.253 416 W CA -0.334 56.821 57.345 -0.317 0.000 1.187 416 W CB 0.756 30.092 29.460 -0.207 0.000 1.434 416 W HN 0.913 nan 8.180 nan 0.000 0.572 417 T N 2.488 116.931 114.554 -0.185 0.000 2.744 417 T HA 0.231 4.581 4.350 -0.000 0.000 0.291 417 T C -0.068 174.573 174.700 -0.098 0.000 0.957 417 T CA -0.405 61.509 62.100 -0.309 0.000 1.002 417 T CB 0.634 69.404 68.868 -0.164 0.000 0.919 417 T HN 0.668 nan 8.240 nan 0.000 0.468 418 E N 4.593 124.607 120.200 -0.310 0.000 2.404 418 E HA 0.026 4.376 4.350 -0.000 0.000 0.261 418 E C 0.847 177.405 176.600 -0.070 0.000 1.074 418 E CA -0.272 56.093 56.400 -0.057 0.000 0.917 418 E CB 0.652 30.231 29.700 -0.200 0.000 0.965 418 E HN 0.868 nan 8.360 nan 0.000 0.433 419 N N 5.132 123.811 118.700 -0.036 0.000 2.148 419 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 419 N C 1.808 177.241 175.510 -0.128 0.000 1.031 419 N CA 0.679 53.688 53.050 -0.068 0.000 0.848 419 N CB -0.363 38.097 38.487 -0.043 0.000 1.005 419 N HN 0.405 nan 8.380 nan 0.000 0.427 420 I N 1.892 122.343 120.570 -0.198 0.000 2.094 420 I HA -0.272 3.898 4.170 -0.000 0.000 0.236 420 I C 1.968 177.944 176.117 -0.235 0.000 1.016 420 I CA 1.762 62.896 61.300 -0.278 0.000 1.294 420 I CB -1.455 36.211 38.000 -0.558 0.000 1.006 420 I HN 0.278 nan 8.210 nan 0.000 0.397 421 Q N 0.481 120.117 119.800 -0.273 0.000 2.320 421 Q HA 0.186 4.526 4.340 -0.000 0.000 0.201 421 Q C 1.282 177.196 176.000 -0.143 0.000 0.910 421 Q CA 0.632 56.328 55.803 -0.178 0.000 0.946 421 Q CB 0.015 28.642 28.738 -0.185 0.000 1.062 421 Q HN 0.743 nan 8.270 nan 0.000 0.503 422 G N 1.752 110.463 108.800 -0.148 0.000 2.356 422 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.296 422 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.296 422 G C -0.132 174.677 174.900 -0.152 0.000 1.022 422 G CA 0.682 45.708 45.100 -0.124 0.000 0.961 422 G HN 0.285 nan 8.290 nan 0.000 0.510 423 S N -0.902 114.678 115.700 -0.201 0.000 2.638 423 S HA 0.717 5.187 4.470 -0.000 0.000 0.298 423 S C 0.675 175.060 174.600 -0.358 0.000 1.111 423 S CA -0.809 57.250 58.200 -0.235 0.000 1.027 423 S CB 1.758 64.830 63.200 -0.212 0.000 1.064 423 S HN 0.368 nan 8.310 nan 0.000 0.525 424 I N 2.109 122.427 120.570 -0.421 0.000 2.638 424 I HA 0.262 4.432 4.170 -0.000 0.000 0.286 424 I C 0.369 175.933 176.117 -0.921 0.000 1.088 424 I CA -0.129 60.741 61.300 -0.716 0.000 1.397 424 I CB 0.484 38.008 38.000 -0.794 0.000 1.414 424 I HN 0.347 nan 8.210 nan 0.000 0.566 425 K N 5.259 124.853 120.400 -1.342 0.000 2.395 425 K HA 0.670 4.990 4.320 -0.000 0.000 0.247 425 K C -1.641 174.193 176.600 -1.276 0.000 0.973 425 K CA -0.882 54.620 56.287 -1.308 0.000 0.828 425 K CB 2.557 33.791 32.500 -2.109 0.000 1.272 425 K HN 0.345 nan 8.250 nan 0.000 0.439 426 Y N -0.452 119.500 120.300 -0.580 0.000 2.609 426 Y HA 0.444 4.994 4.550 0.000 0.000 0.336 426 Y C -0.396 175.439 175.900 -0.107 0.000 1.129 426 Y CA -0.971 56.935 58.100 -0.324 0.000 1.040 426 Y CB 1.361 39.629 38.460 -0.320 0.000 1.310 426 Y HN 0.311 nan 8.280 nan 0.000 0.460 427 I N 3.453 124.151 120.570 0.213 0.000 2.339 427 I HA 0.519 4.689 4.170 -0.000 0.000 0.290 427 I C -0.634 175.554 176.117 0.118 0.000 0.994 427 I CA -0.328 61.046 61.300 0.124 0.000 1.191 427 I CB 1.017 39.073 38.000 0.093 0.000 1.343 427 I HN 0.524 nan 8.210 nan 0.000 0.458 428 M N 5.217 124.847 119.600 0.050 0.000 2.796 428 M HA 0.541 5.021 4.480 -0.000 0.000 0.303 428 M C -0.138 176.142 176.300 -0.033 0.000 1.240 428 M CA -0.766 54.545 55.300 0.019 0.000 0.831 428 M CB 1.973 34.579 32.600 0.011 0.000 1.750 428 M HN 0.329 nan 8.290 nan 0.000 0.484 429 L N 0.478 121.672 121.223 -0.048 0.000 2.416 429 L HA 0.138 4.478 4.340 -0.000 0.000 0.212 429 L C 0.463 177.307 176.870 -0.043 0.000 1.200 429 L CA -0.292 54.518 54.840 -0.051 0.000 0.841 429 L CB -0.083 41.944 42.059 -0.052 0.000 1.299 429 L HN 0.619 nan 8.230 nan 0.000 0.538 430 N N -0.522 118.161 118.700 -0.029 0.000 2.495 430 N HA 0.209 4.949 4.740 -0.000 0.000 0.280 430 N C -1.866 173.637 175.510 -0.011 0.000 1.168 430 N CA -1.763 51.276 53.050 -0.018 0.000 0.978 430 N CB 1.472 39.964 38.487 0.008 0.000 1.191 430 N HN 0.134 nan 8.380 nan 0.000 0.497 431 P HA -0.096 nan 4.420 nan 0.000 0.217 431 P C 1.049 178.377 177.300 0.045 0.000 1.150 431 P CA 1.536 64.645 63.100 0.015 0.000 0.832 431 P CB 0.158 31.864 31.700 0.010 0.000 0.787 432 S N -1.594 114.148 115.700 0.071 0.000 2.442 432 S HA -0.064 4.406 4.470 -0.000 0.000 0.236 432 S C 1.084 175.762 174.600 0.130 0.000 1.007 432 S CA 0.527 58.819 58.200 0.152 0.000 0.965 432 S CB -1.374 61.923 63.200 0.161 0.000 0.773 432 S HN 0.011 nan 8.310 nan 0.000 0.504 433 S N 2.433 118.153 115.700 0.034 0.000 2.558 433 S HA 0.149 4.619 4.470 -0.000 0.000 0.288 433 S C 1.236 175.645 174.600 -0.319 0.000 1.318 433 S CA -0.538 57.636 58.200 -0.043 0.000 1.056 433 S CB 0.892 64.066 63.200 -0.042 0.000 0.853 433 S HN 0.530 nan 8.310 nan 0.000 0.505 434 R N 1.561 121.762 120.500 -0.497 0.000 2.113 434 R HA -0.197 4.143 4.340 -0.000 0.000 0.231 434 R C 2.151 177.957 176.300 -0.823 0.000 1.129 434 R CA 2.116 57.483 56.100 -1.221 0.000 0.915 434 R CB -0.747 29.231 30.300 -0.538 0.000 0.837 434 R HN 0.670 nan 8.270 nan 0.000 0.430 435 I N 1.645 121.998 120.570 -0.361 0.000 2.103 435 I HA -0.342 3.828 4.170 -0.000 0.000 0.241 435 I C 2.159 178.139 176.117 -0.227 0.000 1.036 435 I CA 2.212 63.382 61.300 -0.217 0.000 1.300 435 I CB -0.504 37.442 38.000 -0.090 0.000 1.010 435 I HN 0.220 nan 8.210 nan 0.000 0.406 436 K N 0.637 120.919 120.400 -0.197 0.000 2.280 436 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 436 K C 1.879 178.388 176.600 -0.151 0.000 1.047 436 K CA 1.314 57.523 56.287 -0.131 0.000 0.942 436 K CB -0.864 31.588 32.500 -0.080 0.000 0.739 436 K HN 0.611 nan 8.250 nan 0.000 0.457 437 G N -0.279 108.312 108.800 -0.349 0.000 2.508 437 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.212 437 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.212 437 G C 1.354 176.075 174.900 -0.299 0.000 1.206 437 G CA 0.428 45.301 45.100 -0.378 0.000 0.822 437 G HN 0.403 nan 8.290 nan 0.000 0.550 438 E N 0.281 120.133 120.200 -0.580 0.000 2.136 438 E HA -0.292 4.058 4.350 -0.000 0.000 0.208 438 E C 2.265 179.053 176.600 0.312 0.000 1.035 438 E CA 1.816 58.260 56.400 0.074 0.000 0.838 438 E CB -0.115 29.599 29.700 0.023 0.000 0.748 438 E HN 0.446 nan 8.360 nan 0.000 0.459 439 K N 0.403 120.858 120.400 0.091 0.000 1.978 439 K HA -0.247 4.073 4.320 -0.000 0.000 0.214 439 K C 2.175 178.840 176.600 0.108 0.000 1.049 439 K CA 1.967 58.305 56.287 0.085 0.000 0.939 439 K CB -0.353 32.155 32.500 0.013 0.000 0.721 439 K HN 0.202 nan 8.250 nan 0.000 0.441 440 D N -0.237 120.236 120.400 0.122 0.000 2.133 440 D HA -0.216 4.424 4.640 -0.000 0.000 0.195 440 D C 1.849 178.368 176.300 0.365 0.000 0.997 440 D CA 1.502 55.631 54.000 0.214 0.000 0.840 440 D CB -0.230 40.752 40.800 0.304 0.000 0.947 440 D HN 0.454 nan 8.370 nan 0.000 0.452 441 W N 1.979 123.332 121.300 0.088 0.000 2.332 441 W HA -0.280 4.380 4.660 -0.000 0.000 0.321 441 W C 2.449 179.102 176.519 0.222 0.000 1.219 441 W CA 2.793 60.167 57.345 0.049 0.000 1.277 441 W CB -0.674 28.564 29.460 -0.370 0.000 1.161 441 W HN 0.034 nan 8.180 nan 0.000 0.476 442 Q N 0.886 120.522 119.800 -0.272 0.000 2.436 442 Q HA -0.137 4.202 4.340 -0.000 0.000 0.209 442 Q C 1.992 177.843 176.000 -0.247 0.000 0.965 442 Q CA 1.853 57.270 55.803 -0.642 0.000 0.910 442 Q CB -0.652 27.862 28.738 -0.374 0.000 0.980 442 Q HN 0.381 nan 8.270 nan 0.000 0.491 443 K N 0.279 120.624 120.400 -0.090 0.000 2.097 443 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 443 K C 1.050 177.526 176.600 -0.206 0.000 1.049 443 K CA 1.400 57.597 56.287 -0.150 0.000 0.933 443 K CB -0.203 32.184 32.500 -0.188 0.000 0.717 443 K HN 0.432 nan 8.250 nan 0.000 0.442 444 Y N 1.119 121.420 120.300 0.001 0.000 2.337 444 Y HA -0.017 4.533 4.550 -0.000 0.000 0.293 444 Y C 2.361 178.330 175.900 0.116 0.000 1.123 444 Y CA 0.626 58.793 58.100 0.111 0.000 1.201 444 Y CB 0.033 38.584 38.460 0.152 0.000 1.011 444 Y HN 0.073 nan 8.280 nan 0.000 0.545 445 E N -0.010 120.207 120.200 0.028 0.000 2.160 445 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 445 E C 2.015 178.580 176.600 -0.058 0.000 0.991 445 E CA 1.706 58.058 56.400 -0.080 0.000 0.810 445 E CB -0.436 29.066 29.700 -0.329 0.000 0.742 445 E HN 0.505 nan 8.360 nan 0.000 0.466 446 T N 0.793 115.308 114.554 -0.066 0.000 2.668 446 T HA -0.103 4.247 4.350 -0.000 0.000 0.262 446 T C 2.036 176.701 174.700 -0.059 0.000 1.045 446 T CA 1.676 63.725 62.100 -0.085 0.000 1.152 446 T CB -0.470 68.333 68.868 -0.108 0.000 0.864 446 T HN 0.266 nan 8.240 nan 0.000 0.419 447 A N 1.618 124.462 122.820 0.040 0.000 1.940 447 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 447 A C 2.341 180.003 177.584 0.130 0.000 1.176 447 A CA 1.997 54.130 52.037 0.160 0.000 0.631 447 A CB -0.742 18.510 19.000 0.419 0.000 0.814 447 A HN 0.393 nan 8.150 nan 0.000 0.446 448 R N -0.456 120.084 120.500 0.068 0.000 2.170 448 R HA -0.131 4.209 4.340 -0.000 0.000 0.242 448 R C 2.174 178.299 176.300 -0.292 0.000 1.145 448 R CA 1.845 57.701 56.100 -0.407 0.000 0.984 448 R CB -0.160 30.031 30.300 -0.181 0.000 0.869 448 R HN 0.594 nan 8.270 nan 0.000 0.455 449 R N -0.755 119.640 120.500 -0.176 0.000 2.189 449 R HA 0.050 4.390 4.340 -0.000 0.000 0.203 449 R C 2.204 178.387 176.300 -0.195 0.000 1.012 449 R CA 0.607 56.606 56.100 -0.168 0.000 1.015 449 R CB -0.159 30.063 30.300 -0.131 0.000 0.938 449 R HN 0.229 nan 8.270 nan 0.000 0.472 450 L N 1.670 122.746 121.223 -0.246 0.000 2.217 450 L HA -0.061 4.279 4.340 -0.000 0.000 0.211 450 L C 2.372 179.023 176.870 -0.365 0.000 1.107 450 L CA 1.462 56.111 54.840 -0.318 0.000 0.783 450 L CB -0.189 41.597 42.059 -0.455 0.000 0.919 450 L HN -0.034 nan 8.230 nan 0.000 0.442 451 K N 0.714 120.890 120.400 -0.374 0.000 2.107 451 K HA -0.282 4.038 4.320 -0.000 0.000 0.211 451 K C 1.763 178.279 176.600 -0.140 0.000 1.049 451 K CA 2.363 58.502 56.287 -0.247 0.000 0.927 451 K CB -0.052 32.393 32.500 -0.091 0.000 0.714 451 K HN 0.549 nan 8.250 nan 0.000 0.452 452 K N -0.161 120.153 120.400 -0.143 0.000 2.017 452 K HA -0.043 4.277 4.320 -0.000 0.000 0.207 452 K C 1.638 178.178 176.600 -0.100 0.000 1.035 452 K CA 0.833 57.060 56.287 -0.099 0.000 0.947 452 K CB -0.578 31.864 32.500 -0.097 0.000 0.749 452 K HN 0.142 nan 8.250 nan 0.000 0.443 453 C N 3.002 122.232 119.300 -0.117 0.000 3.461 453 C HA 0.205 4.665 4.460 -0.000 0.000 0.525 453 C C 1.314 176.233 174.990 -0.118 0.000 1.028 453 C CA -0.367 58.586 59.018 -0.108 0.000 1.068 453 C CB -1.952 25.722 27.740 -0.109 0.000 1.402 453 C HN 0.392 nan 8.230 nan 0.000 0.612 454 V N 2.626 122.482 119.914 -0.098 0.000 3.219 454 V HA 0.166 4.286 4.120 -0.000 0.000 0.214 454 V C 1.787 177.848 176.094 -0.054 0.000 1.433 454 V CA 1.107 63.366 62.300 -0.068 0.000 1.301 454 V CB -0.019 31.736 31.823 -0.113 0.000 1.160 454 V HN 0.547 nan 8.190 nan 0.000 0.505 455 D N 1.165 121.533 120.400 -0.053 0.000 2.133 455 D HA -0.234 4.405 4.640 -0.000 0.000 0.195 455 D C 1.867 178.101 176.300 -0.111 0.000 0.997 455 D CA 2.072 56.032 54.000 -0.066 0.000 0.840 455 D CB -0.149 40.625 40.800 -0.044 0.000 0.947 455 D HN 0.484 nan 8.370 nan 0.000 0.452 456 K N 1.212 121.555 120.400 -0.095 0.000 1.991 456 K HA -0.093 4.227 4.320 -0.000 0.000 0.212 456 K C 2.096 178.616 176.600 -0.133 0.000 1.049 456 K CA 1.031 57.256 56.287 -0.104 0.000 0.932 456 K CB -0.777 31.674 32.500 -0.081 0.000 0.717 456 K HN 0.160 nan 8.250 nan 0.000 0.441 457 I N 0.659 121.166 120.570 -0.105 0.000 2.145 457 I HA -0.384 3.785 4.170 -0.000 0.000 0.244 457 I C 2.514 178.497 176.117 -0.224 0.000 1.075 457 I CA 1.720 62.968 61.300 -0.086 0.000 1.332 457 I CB -0.404 37.607 38.000 0.018 0.000 1.033 457 I HN 0.236 nan 8.210 nan 0.000 0.410 458 R N 0.815 121.110 120.500 -0.342 0.000 2.080 458 R HA -0.171 4.169 4.340 -0.000 0.000 0.236 458 R C 2.185 177.959 176.300 -0.878 0.000 1.137 458 R CA 1.828 57.424 56.100 -0.840 0.000 0.943 458 R CB -0.585 29.411 30.300 -0.506 0.000 0.846 458 R HN 0.483 nan 8.270 nan 0.000 0.431 459 N N 1.218 119.639 118.700 -0.464 0.000 2.060 459 N HA -0.235 4.505 4.740 -0.000 0.000 0.195 459 N C 1.824 177.116 175.510 -0.363 0.000 1.028 459 N CA 1.585 54.416 53.050 -0.365 0.000 0.861 459 N CB -0.509 37.850 38.487 -0.214 0.000 1.029 459 N HN 0.381 nan 8.380 nan 0.000 0.428 460 Q N 0.004 119.643 119.800 -0.269 0.000 2.029 460 Q HA -0.226 4.114 4.340 -0.000 0.000 0.209 460 Q C 2.250 178.151 176.000 -0.165 0.000 0.999 460 Q CA 2.210 57.919 55.803 -0.157 0.000 0.857 460 Q CB -0.552 28.150 28.738 -0.060 0.000 0.926 460 Q HN 0.704 nan 8.270 nan 0.000 0.415 461 Y N -0.257 119.916 120.300 -0.212 0.000 2.181 461 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 461 Y C 2.464 177.811 175.900 -0.921 0.000 1.146 461 Y CA 1.600 59.505 58.100 -0.325 0.000 1.164 461 Y CB -1.399 36.981 38.460 -0.133 0.000 0.982 461 Y HN 0.024 nan 8.280 nan 0.000 0.515 462 R N 1.193 121.124 120.500 -0.948 0.000 2.091 462 R HA -0.098 4.241 4.340 -0.000 0.000 0.238 462 R C 2.265 178.065 176.300 -0.834 0.000 1.136 462 R CA 2.675 57.753 56.100 -1.704 0.000 0.959 462 R CB -1.982 27.656 30.300 -1.103 0.000 0.856 462 R HN 0.721 nan 8.270 nan 0.000 0.437 463 E N 1.651 121.580 120.200 -0.452 0.000 2.051 463 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 463 E C 1.953 178.483 176.600 -0.117 0.000 0.991 463 E CA 1.388 57.665 56.400 -0.205 0.000 0.799 463 E CB -0.871 28.738 29.700 -0.151 0.000 0.748 463 E HN 0.726 nan 8.360 nan 0.000 0.449 464 D N -0.665 119.659 120.400 -0.128 0.000 2.271 464 D HA -0.139 4.500 4.640 -0.000 0.000 0.207 464 D C 1.398 177.779 176.300 0.136 0.000 0.983 464 D CA 0.990 54.989 54.000 -0.003 0.000 0.878 464 D CB -0.291 40.521 40.800 0.020 0.000 0.920 464 D HN 0.659 nan 8.370 nan 0.000 0.479 465 W N 0.712 122.027 121.300 0.026 0.000 2.421 465 W HA -0.018 4.642 4.660 -0.000 0.000 0.270 465 W C 2.192 178.699 176.519 -0.020 0.000 1.233 465 W CA 1.207 58.549 57.345 -0.005 0.000 1.226 465 W CB -0.865 28.578 29.460 -0.028 0.000 1.121 465 W HN 0.085 nan 8.180 nan 0.000 0.579 466 K N 0.064 120.576 120.400 0.185 0.000 2.397 466 K HA 0.247 4.567 4.320 -0.000 0.000 0.202 466 K C 0.809 177.445 176.600 0.059 0.000 1.022 466 K CA 0.506 56.850 56.287 0.096 0.000 1.141 466 K CB -0.295 32.246 32.500 0.068 0.000 0.857 466 K HN -0.013 nan 8.250 nan 0.000 0.514 467 S N -0.051 115.689 115.700 0.068 0.000 2.580 467 S HA 0.367 4.837 4.470 -0.000 0.000 0.261 467 S C 1.816 176.435 174.600 0.031 0.000 1.366 467 S CA 0.811 59.036 58.200 0.041 0.000 0.996 467 S CB 1.114 64.338 63.200 0.041 0.000 0.902 467 S HN 0.681 nan 8.310 nan 0.000 0.566 468 K N 1.418 121.829 120.400 0.019 0.000 2.214 468 K HA 0.307 4.627 4.320 -0.000 0.000 0.201 468 K C 0.868 177.478 176.600 0.017 0.000 1.049 468 K CA 0.761 57.056 56.287 0.014 0.000 0.978 468 K CB -0.772 31.732 32.500 0.008 0.000 0.842 468 K HN 0.817 nan 8.250 nan 0.000 0.474 469 E N 0.499 120.708 120.200 0.015 0.000 2.257 469 E HA 0.153 4.503 4.350 -0.000 0.000 0.278 469 E C 0.862 177.482 176.600 0.032 0.000 1.049 469 E CA -0.390 56.018 56.400 0.014 0.000 0.876 469 E CB 1.092 30.791 29.700 -0.002 0.000 1.035 469 E HN 0.375 nan 8.360 nan 0.000 0.419 470 M N 5.488 125.115 119.600 0.045 0.000 2.352 470 M HA -0.338 4.142 4.480 -0.000 0.000 0.260 470 M C 2.331 178.683 176.300 0.087 0.000 1.068 470 M CA 3.167 58.522 55.300 0.091 0.000 1.082 470 M CB -0.673 31.978 32.600 0.085 0.000 1.262 470 M HN 0.494 nan 8.290 nan 0.000 0.444 471 K N -0.831 119.585 120.400 0.027 0.000 2.107 471 K HA -0.151 4.169 4.320 -0.000 0.000 0.211 471 K C 1.926 178.488 176.600 -0.063 0.000 1.049 471 K CA 2.525 58.794 56.287 -0.030 0.000 0.927 471 K CB -2.199 30.275 32.500 -0.043 0.000 0.714 471 K HN 0.507 nan 8.250 nan 0.000 0.452 472 V N 1.151 121.039 119.914 -0.043 0.000 2.332 472 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 472 V C 2.677 178.763 176.094 -0.014 0.000 1.055 472 V CA 1.983 64.243 62.300 -0.067 0.000 1.038 472 V CB -0.499 31.300 31.823 -0.040 0.000 0.651 472 V HN 0.569 nan 8.190 nan 0.000 0.450 473 R N 0.074 120.618 120.500 0.073 0.000 2.061 473 R HA -0.112 4.228 4.340 -0.000 0.000 0.230 473 R C 2.323 178.702 176.300 0.131 0.000 1.140 473 R CA 1.470 57.685 56.100 0.192 0.000 0.940 473 R CB -0.932 29.536 30.300 0.280 0.000 0.839 473 R HN 0.618 nan 8.270 nan 0.000 0.429 474 Q N 0.318 120.124 119.800 0.009 0.000 2.118 474 Q HA -0.244 4.096 4.340 -0.000 0.000 0.211 474 Q C 2.265 177.899 176.000 -0.610 0.000 0.998 474 Q CA 1.755 57.272 55.803 -0.477 0.000 0.872 474 Q CB -0.343 28.191 28.738 -0.340 0.000 0.925 474 Q HN 0.319 nan 8.270 nan 0.000 0.414 475 R N 0.453 120.738 120.500 -0.359 0.000 2.096 475 R HA -0.177 4.163 4.340 -0.000 0.000 0.229 475 R C 2.360 178.487 176.300 -0.290 0.000 1.134 475 R CA 1.481 57.375 56.100 -0.344 0.000 0.917 475 R CB -0.514 29.636 30.300 -0.250 0.000 0.832 475 R HN 0.243 nan 8.270 nan 0.000 0.430 476 A N 0.480 123.236 122.820 -0.106 0.000 1.929 476 A HA -0.243 4.076 4.320 -0.000 0.000 0.221 476 A C 2.339 179.909 177.584 -0.024 0.000 1.211 476 A CA 2.389 54.451 52.037 0.042 0.000 0.657 476 A CB -1.052 18.106 19.000 0.264 0.000 0.827 476 A HN 0.317 nan 8.150 nan 0.000 0.462 477 V N -0.366 119.475 119.914 -0.122 0.000 2.220 477 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 477 V C 3.061 178.847 176.094 -0.514 0.000 1.049 477 V CA 2.310 64.410 62.300 -0.334 0.000 1.003 477 V CB -1.611 29.970 31.823 -0.403 0.000 0.634 477 V HN 0.707 nan 8.190 nan 0.000 0.444 478 A N -0.056 122.282 122.820 -0.803 0.000 1.903 478 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 478 A C 2.211 179.615 177.584 -0.300 0.000 1.191 478 A CA 2.580 54.206 52.037 -0.685 0.000 0.638 478 A CB -0.781 17.690 19.000 -0.882 0.000 0.823 478 A HN 0.474 nan 8.150 nan 0.000 0.451 479 L N -1.543 119.502 121.223 -0.297 0.000 1.970 479 L HA -0.191 4.148 4.340 -0.000 0.000 0.212 479 L C 2.330 179.017 176.870 -0.304 0.000 1.071 479 L CA 2.764 57.444 54.840 -0.267 0.000 0.751 479 L CB -1.171 40.759 42.059 -0.216 0.000 0.889 479 L HN 0.552 nan 8.230 nan 0.000 0.432 480 Y N -0.432 119.515 120.300 -0.589 0.000 2.030 480 Y HA -0.395 4.155 4.550 -0.000 0.000 0.272 480 Y C 2.257 178.194 175.900 0.061 0.000 1.185 480 Y CA 2.280 60.149 58.100 -0.385 0.000 1.120 480 Y CB -0.827 37.549 38.460 -0.139 0.000 0.955 480 Y HN 0.231 nan 8.280 nan 0.000 0.495 481 F N 0.193 120.062 119.950 -0.134 0.000 2.027 481 F HA -0.308 4.218 4.527 -0.000 0.000 0.297 481 F C 2.516 178.156 175.800 -0.265 0.000 1.129 481 F CA 1.738 59.615 58.000 -0.205 0.000 1.195 481 F CB -1.533 37.448 39.000 -0.031 0.000 0.960 481 F HN 0.118 nan 8.300 nan 0.000 0.485 482 I N -0.236 120.337 120.570 0.004 0.000 2.145 482 I HA -0.357 3.813 4.170 -0.000 0.000 0.244 482 I C 2.383 178.403 176.117 -0.161 0.000 1.075 482 I CA 1.821 63.064 61.300 -0.095 0.000 1.332 482 I CB -0.609 37.333 38.000 -0.097 0.000 1.033 482 I HN 0.118 nan 8.210 nan 0.000 0.410 483 D N 1.200 121.436 120.400 -0.274 0.000 2.156 483 D HA -0.272 4.368 4.640 -0.000 0.000 0.190 483 D C 2.283 178.511 176.300 -0.120 0.000 0.998 483 D CA 2.843 56.669 54.000 -0.290 0.000 0.842 483 D CB -0.085 40.605 40.800 -0.184 0.000 0.974 483 D HN 0.303 nan 8.370 nan 0.000 0.447 484 K N 0.642 120.942 120.400 -0.166 0.000 1.975 484 K HA 0.043 4.363 4.320 -0.000 0.000 0.210 484 K C 2.567 179.085 176.600 -0.136 0.000 1.041 484 K CA 1.382 57.580 56.287 -0.148 0.000 0.942 484 K CB -1.481 30.862 32.500 -0.262 0.000 0.729 484 K HN 0.320 nan 8.250 nan 0.000 0.439 485 L N 0.230 121.328 121.223 -0.208 0.000 2.549 485 L HA 0.108 4.447 4.340 -0.000 0.000 0.230 485 L C 1.549 178.322 176.870 -0.162 0.000 1.162 485 L CA 0.498 55.216 54.840 -0.204 0.000 0.834 485 L CB -0.715 41.104 42.059 -0.400 0.000 0.947 485 L HN 0.612 nan 8.230 nan 0.000 0.452 486 A N 0.020 122.767 122.820 -0.122 0.000 2.745 486 A HA -0.203 4.117 4.320 -0.000 0.000 0.296 486 A C 0.504 178.025 177.584 -0.105 0.000 1.500 486 A CA 0.445 52.439 52.037 -0.073 0.000 0.766 486 A CB -2.284 16.684 19.000 -0.054 0.000 1.030 486 A HN 0.345 nan 8.150 nan 0.000 0.489 487 L N -0.712 120.419 121.223 -0.154 0.000 2.464 487 L HA 0.290 4.630 4.340 -0.000 0.000 0.264 487 L C 1.448 178.275 176.870 -0.072 0.000 1.199 487 L CA -0.198 54.535 54.840 -0.177 0.000 0.818 487 L CB 0.270 42.204 42.059 -0.207 0.000 1.102 487 L HN 0.528 nan 8.230 nan 0.000 0.473 488 R N 0.430 120.898 120.500 -0.054 0.000 2.528 488 R HA 0.324 4.664 4.340 -0.000 0.000 0.271 488 R C 1.057 177.348 176.300 -0.015 0.000 1.056 488 R CA 0.020 56.114 56.100 -0.010 0.000 1.117 488 R CB 0.946 31.252 30.300 0.010 0.000 1.085 488 R HN 0.821 nan 8.270 nan 0.000 0.530 489 A N 1.537 124.359 122.820 0.002 0.000 1.883 489 A HA -0.220 4.100 4.320 -0.000 0.000 0.222 489 A C 1.225 178.796 177.584 -0.023 0.000 1.339 489 A CA 2.286 54.321 52.037 -0.003 0.000 0.692 489 A CB -1.238 17.762 19.000 0.000 0.000 0.845 489 A HN 1.062 nan 8.150 nan 0.000 0.467 490 G N -1.529 107.255 108.800 -0.028 0.000 2.580 490 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.204 490 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.204 490 G C -0.460 174.418 174.900 -0.036 0.000 1.107 490 G CA 0.010 45.083 45.100 -0.045 0.000 0.881 490 G HN 0.621 nan 8.290 nan 0.000 0.497 491 N N 1.289 119.972 118.700 -0.028 0.000 2.479 491 N HA 0.220 4.960 4.740 -0.000 0.000 0.257 491 N C 0.599 176.093 175.510 -0.027 0.000 1.232 491 N CA 0.177 53.212 53.050 -0.025 0.000 0.920 491 N CB 0.673 39.148 38.487 -0.020 0.000 1.105 491 N HN 0.591 nan 8.380 nan 0.000 0.444 492 E N 1.730 121.916 120.200 -0.024 0.000 2.316 492 E HA 0.184 4.534 4.350 -0.000 0.000 0.275 492 E C -0.227 176.360 176.600 -0.020 0.000 1.029 492 E CA 0.061 56.448 56.400 -0.022 0.000 0.871 492 E CB 1.088 30.777 29.700 -0.018 0.000 1.022 492 E HN 0.298 nan 8.360 nan 0.000 0.418 493 K N 1.837 122.225 120.400 -0.020 0.000 2.203 493 K HA 0.209 4.529 4.320 -0.000 0.000 0.251 493 K C -0.167 176.424 176.600 -0.014 0.000 0.944 493 K CA -0.764 55.511 56.287 -0.019 0.000 0.829 493 K CB 1.951 34.437 32.500 -0.024 0.000 1.125 493 K HN 0.473 nan 8.250 nan 0.000 0.430 494 E N 2.209 122.401 120.200 -0.013 0.000 2.059 494 E HA -0.033 4.317 4.350 -0.000 0.000 0.262 494 E C -0.215 176.384 176.600 -0.002 0.000 1.230 494 E CA 0.030 56.426 56.400 -0.007 0.000 0.951 494 E CB 0.130 29.826 29.700 -0.007 0.000 1.038 494 E HN 0.662 nan 8.360 nan 0.000 0.425 495 E N 3.625 123.826 120.200 0.002 0.000 2.522 495 E HA 0.023 4.373 4.350 -0.000 0.000 0.268 495 E C 0.628 177.237 176.600 0.015 0.000 1.114 495 E CA 0.628 57.033 56.400 0.009 0.000 1.074 495 E CB -0.496 29.211 29.700 0.011 0.000 1.070 495 E HN 0.799 nan 8.360 nan 0.000 0.448 496 G N 0.282 109.093 108.800 0.018 0.000 4.329 496 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.132 496 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.132 496 G C 0.961 175.890 174.900 0.049 0.000 1.654 496 G CA 0.303 45.422 45.100 0.032 0.000 0.966 496 G HN 0.379 nan 8.290 nan 0.000 0.310 497 E N 1.276 121.505 120.200 0.048 0.000 2.472 497 E HA 0.055 4.405 4.350 -0.000 0.000 0.200 497 E C 1.003 177.657 176.600 0.091 0.000 1.046 497 E CA 1.005 57.458 56.400 0.087 0.000 0.871 497 E CB -0.204 29.529 29.700 0.054 0.000 0.806 497 E HN 0.347 nan 8.360 nan 0.000 0.533 498 T N 0.121 114.675 114.554 0.001 0.000 2.927 498 T HA 0.543 4.893 4.350 -0.000 0.000 0.281 498 T C -0.910 173.692 174.700 -0.162 0.000 0.998 498 T CA -0.361 61.679 62.100 -0.101 0.000 1.019 498 T CB 1.224 70.057 68.868 -0.058 0.000 1.061 498 T HN 0.084 nan 8.240 nan 0.000 0.518 499 A N 3.014 125.677 122.820 -0.261 0.000 2.322 499 A HA 0.386 4.706 4.320 -0.000 0.000 0.327 499 A C 0.043 177.589 177.584 -0.064 0.000 1.394 499 A CA -0.599 51.332 52.037 -0.178 0.000 0.921 499 A CB -0.043 18.808 19.000 -0.248 0.000 1.153 499 A HN 0.856 nan 8.150 nan 0.000 0.523 500 D N 3.313 123.706 120.400 -0.012 0.000 2.950 500 D HA 0.019 4.659 4.640 -0.000 0.000 0.265 500 D C 0.268 176.597 176.300 0.049 0.000 1.405 500 D CA 1.509 55.525 54.000 0.026 0.000 0.998 500 D CB 0.011 40.844 40.800 0.054 0.000 1.154 500 D HN 0.594 nan 8.370 nan 0.000 0.586 501 T N 0.627 115.199 114.554 0.031 0.000 2.921 501 T HA 0.562 4.912 4.350 -0.000 0.000 0.297 501 T C 0.111 174.811 174.700 -0.001 0.000 1.013 501 T CA -0.911 61.220 62.100 0.052 0.000 0.990 501 T CB 1.235 70.133 68.868 0.051 0.000 1.023 501 T HN 0.132 nan 8.240 nan 0.000 0.447 502 V N 0.583 120.465 119.914 -0.053 0.000 3.109 502 V HA 1.069 5.189 4.120 -0.000 0.000 0.317 502 V C 0.445 176.392 176.094 -0.244 0.000 1.074 502 V CA -0.359 61.806 62.300 -0.226 0.000 1.033 502 V CB 1.135 32.635 31.823 -0.538 0.000 1.111 502 V HN 1.375 nan 8.190 nan 0.000 0.458 503 G N -1.939 106.688 108.800 -0.288 0.000 2.725 503 G HA2 0.417 4.377 3.960 -0.000 0.000 0.288 503 G HA3 0.417 4.377 3.960 -0.000 0.000 0.288 503 G C 0.355 175.115 174.900 -0.234 0.000 1.399 503 G CA 0.097 45.059 45.100 -0.229 0.000 0.859 503 G HN 1.090 nan 8.290 nan 0.000 0.479 504 C N -0.690 118.528 119.300 -0.137 0.000 2.349 504 C HA -0.211 4.249 4.460 -0.000 0.000 0.274 504 C C 2.953 178.020 174.990 0.129 0.000 1.178 504 C CA 1.991 61.011 59.018 0.003 0.000 1.769 504 C CB -1.100 26.648 27.740 0.013 0.000 2.047 504 C HN 0.668 nan 8.230 nan 0.000 0.448 505 C N 0.785 120.108 119.300 0.039 0.000 2.475 505 C HA 0.007 4.467 4.460 -0.000 0.000 0.279 505 C C 2.719 177.749 174.990 0.067 0.000 1.322 505 C CA 1.315 60.377 59.018 0.075 0.000 1.734 505 C CB -1.399 26.328 27.740 -0.022 0.000 2.005 505 C HN 0.859 nan 8.230 nan 0.000 0.495 506 S N 0.485 116.166 115.700 -0.032 0.000 2.754 506 S HA 0.223 4.693 4.470 -0.000 0.000 0.223 506 S C 0.247 174.753 174.600 -0.156 0.000 0.951 506 S CA 0.093 58.248 58.200 -0.076 0.000 0.954 506 S CB -0.768 62.381 63.200 -0.084 0.000 0.780 506 S HN 0.553 nan 8.310 nan 0.000 0.509 507 L N 2.227 123.336 121.223 -0.190 0.000 2.453 507 L HA 0.298 4.638 4.340 -0.000 0.000 0.272 507 L C 0.977 177.743 176.870 -0.172 0.000 1.182 507 L CA -0.073 54.577 54.840 -0.316 0.000 0.858 507 L CB 0.413 42.273 42.059 -0.332 0.000 1.120 507 L HN 0.238 nan 8.230 nan 0.000 0.474 508 R N 0.988 121.504 120.500 0.027 0.000 2.674 508 R HA 0.225 4.565 4.340 -0.000 0.000 0.266 508 R C 1.079 177.445 176.300 0.109 0.000 1.016 508 R CA -0.554 55.623 56.100 0.127 0.000 1.062 508 R CB 1.708 32.148 30.300 0.233 0.000 1.142 508 R HN 0.590 nan 8.270 nan 0.000 0.517 509 V N -0.078 119.833 119.914 -0.006 0.000 2.295 509 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 509 V C 2.006 178.078 176.094 -0.036 0.000 1.049 509 V CA 2.128 64.402 62.300 -0.043 0.000 1.024 509 V CB -0.757 31.032 31.823 -0.056 0.000 0.648 509 V HN 0.983 nan 8.190 nan 0.000 0.447 510 E N 0.746 120.899 120.200 -0.077 0.000 2.219 510 E HA -0.366 3.984 4.350 -0.000 0.000 0.198 510 E C 1.820 178.348 176.600 -0.120 0.000 0.998 510 E CA 2.365 58.688 56.400 -0.128 0.000 0.818 510 E CB -0.975 28.609 29.700 -0.192 0.000 0.741 510 E HN 0.842 nan 8.360 nan 0.000 0.477 511 H N 1.257 120.350 119.070 0.037 0.000 2.543 511 H HA 0.115 4.671 4.556 -0.000 0.000 0.286 511 H C 0.987 176.390 175.328 0.126 0.000 1.037 511 H CA 1.308 57.429 56.048 0.122 0.000 1.250 511 H CB -0.219 29.611 29.762 0.113 0.000 1.373 511 H HN 0.369 nan 8.280 nan 0.000 0.580 512 I N -2.635 117.993 120.570 0.097 0.000 2.934 512 I HA 0.443 4.613 4.170 -0.000 0.000 0.306 512 I C -0.891 175.180 176.117 -0.077 0.000 1.110 512 I CA -1.199 60.082 61.300 -0.033 0.000 1.019 512 I CB 2.640 40.555 38.000 -0.142 0.000 1.227 512 I HN -0.140 nan 8.210 nan 0.000 0.434 513 N N 3.880 122.515 118.700 -0.108 0.000 2.242 513 N HA 0.630 5.370 4.740 -0.000 0.000 0.292 513 N C -1.627 173.779 175.510 -0.174 0.000 1.125 513 N CA -0.585 52.392 53.050 -0.122 0.000 0.783 513 N CB 3.137 41.621 38.487 -0.004 0.000 1.558 513 N HN 0.492 nan 8.380 nan 0.000 0.472 514 L N 1.761 122.796 121.223 -0.313 0.000 2.341 514 L HA 0.467 4.807 4.340 -0.000 0.000 0.278 514 L C -1.048 175.685 176.870 -0.227 0.000 1.005 514 L CA -0.701 54.012 54.840 -0.212 0.000 0.818 514 L CB 1.324 43.087 42.059 -0.492 0.000 1.259 514 L HN 0.474 nan 8.230 nan 0.000 0.418 515 H N 2.758 122.027 119.070 0.331 0.000 2.800 515 H HA 0.220 4.776 4.556 -0.000 0.000 0.322 515 H C -1.919 173.514 175.328 0.176 0.000 0.979 515 H CA -1.590 54.591 56.048 0.222 0.000 1.277 515 H CB 1.535 31.359 29.762 0.102 0.000 1.484 515 H HN 0.325 nan 8.280 nan 0.000 0.512 516 P HA -0.149 nan 4.420 nan 0.000 0.222 516 P C -0.430 176.676 177.300 -0.323 0.000 1.147 516 P CA 1.055 63.971 63.100 -0.306 0.000 0.790 516 P CB 1.055 32.657 31.700 -0.164 0.000 0.780 517 E N -0.978 119.154 120.200 -0.112 0.000 2.372 517 E HA 0.682 5.032 4.350 -0.000 0.000 0.279 517 E C -1.152 175.442 176.600 -0.009 0.000 0.946 517 E CA -0.792 55.544 56.400 -0.107 0.000 0.769 517 E CB 2.351 31.988 29.700 -0.105 0.000 1.230 517 E HN -0.104 nan 8.360 nan 0.000 0.442 518 L N 1.794 123.002 121.223 -0.025 0.000 3.355 518 L HA 0.198 4.538 4.340 -0.000 0.000 0.251 518 L C -1.459 175.389 176.870 -0.036 0.000 0.980 518 L CA -0.282 54.541 54.840 -0.028 0.000 1.051 518 L CB 1.612 43.642 42.059 -0.048 0.000 1.710 518 L HN 0.595 nan 8.230 nan 0.000 0.469 519 D N 3.946 124.323 120.400 -0.039 0.000 2.811 519 D HA -0.204 4.436 4.640 -0.000 0.000 0.231 519 D C 1.087 177.375 176.300 -0.021 0.000 1.157 519 D CA 2.139 56.122 54.000 -0.028 0.000 0.716 519 D CB -0.746 40.039 40.800 -0.025 0.000 1.077 519 D HN 1.447 nan 8.370 nan 0.000 0.428 520 G N -0.746 108.039 108.800 -0.026 0.000 2.267 520 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.257 520 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.257 520 G C 0.347 175.229 174.900 -0.030 0.000 0.998 520 G CA 0.860 45.945 45.100 -0.026 0.000 0.620 520 G HN 0.489 nan 8.290 nan 0.000 0.529 521 Q N 0.768 120.552 119.800 -0.026 0.000 2.215 521 Q HA 0.598 4.938 4.340 -0.000 0.000 0.256 521 Q C 0.130 176.089 176.000 -0.069 0.000 0.972 521 Q CA -0.351 55.437 55.803 -0.025 0.000 0.889 521 Q CB 0.998 29.744 28.738 0.013 0.000 1.281 521 Q HN 0.677 nan 8.270 nan 0.000 0.456 522 E N 0.564 120.696 120.200 -0.114 0.000 2.202 522 E HA 0.362 4.712 4.350 -0.000 0.000 0.272 522 E C -1.174 175.278 176.600 -0.247 0.000 0.951 522 E CA -1.018 55.191 56.400 -0.319 0.000 0.813 522 E CB 0.859 30.222 29.700 -0.563 0.000 1.151 522 E HN 0.563 nan 8.360 nan 0.000 0.398 523 Y N -0.864 119.213 120.300 -0.370 0.000 3.091 523 Y HA -0.184 4.366 4.550 -0.000 0.000 0.189 523 Y C -0.750 175.180 175.900 0.051 0.000 1.520 523 Y CA -0.105 57.569 58.100 -0.711 0.000 1.121 523 Y CB -2.103 36.050 38.460 -0.511 0.000 1.411 523 Y HN 0.372 nan 8.280 nan 0.000 0.459 524 V N 1.059 121.156 119.914 0.305 0.000 2.465 524 V HA 0.475 4.595 4.120 -0.000 0.000 0.279 524 V C 0.464 176.793 176.094 0.393 0.000 1.045 524 V CA -0.994 61.500 62.300 0.322 0.000 0.938 524 V CB 1.738 33.672 31.823 0.184 0.000 0.986 524 V HN 0.130 nan 8.190 nan 0.000 0.467 525 V N 4.559 124.589 119.914 0.193 0.000 2.347 525 V HA 0.326 4.446 4.120 -0.000 0.000 0.280 525 V C 0.205 176.123 176.094 -0.293 0.000 1.021 525 V CA -0.523 61.719 62.300 -0.096 0.000 0.847 525 V CB 1.390 33.058 31.823 -0.258 0.000 0.990 525 V HN 0.957 nan 8.190 nan 0.000 0.444 526 E N 4.735 124.794 120.200 -0.235 0.000 2.089 526 E HA 0.379 4.729 4.350 -0.000 0.000 0.284 526 E C -1.359 175.023 176.600 -0.364 0.000 1.023 526 E CA -0.492 55.770 56.400 -0.230 0.000 0.819 526 E CB 0.576 30.287 29.700 0.019 0.000 1.076 526 E HN 0.552 nan 8.360 nan 0.000 0.396 527 F N 3.457 123.309 119.950 -0.163 0.000 2.405 527 F HA 0.298 4.825 4.527 -0.000 0.000 0.355 527 F C 0.310 176.038 175.800 -0.120 0.000 1.121 527 F CA -0.487 57.520 58.000 0.012 0.000 1.112 527 F CB 1.205 40.343 39.000 0.229 0.000 1.126 527 F HN 0.346 nan 8.300 nan 0.000 0.481 528 D N 4.721 125.340 120.400 0.365 0.000 2.970 528 D HA 0.556 5.196 4.640 -0.000 0.000 0.230 528 D C -1.213 175.407 176.300 0.534 0.000 1.276 528 D CA -0.157 54.013 54.000 0.283 0.000 0.910 528 D CB 1.613 42.596 40.800 0.305 0.000 1.590 528 D HN 0.294 nan 8.370 nan 0.000 0.551 529 F N 0.559 120.704 119.950 0.325 0.000 2.866 529 F HA 0.395 4.921 4.527 -0.000 0.000 0.327 529 F C -2.468 173.456 175.800 0.207 0.000 1.139 529 F CA -1.268 56.924 58.000 0.320 0.000 0.920 529 F CB 0.181 39.307 39.000 0.211 0.000 1.288 529 F HN 0.023 nan 8.300 nan 0.000 0.449 530 L N 3.013 124.447 121.223 0.350 0.000 2.264 530 L HA 0.773 5.113 4.340 -0.000 0.000 0.289 530 L C 0.830 177.882 176.870 0.304 0.000 1.044 530 L CA 0.298 55.260 54.840 0.203 0.000 0.807 530 L CB 0.789 42.937 42.059 0.149 0.000 1.192 530 L HN 1.012 nan 8.230 nan 0.000 0.425 531 G N 1.806 110.744 108.800 0.230 0.000 2.666 531 G HA2 0.164 4.124 3.960 -0.000 0.000 0.207 531 G HA3 0.164 4.124 3.960 -0.000 0.000 0.207 531 G C -0.332 174.640 174.900 0.118 0.000 1.481 531 G CA -0.706 44.535 45.100 0.236 0.000 1.071 531 G HN 0.569 nan 8.290 nan 0.000 0.572 532 K N 0.568 121.019 120.400 0.085 0.000 2.530 532 K HA -0.037 4.283 4.320 -0.000 0.000 0.280 532 K C -0.390 176.233 176.600 0.039 0.000 1.004 532 K CA 0.837 57.154 56.287 0.050 0.000 1.071 532 K CB 0.026 32.550 32.500 0.040 0.000 0.876 532 K HN 0.460 nan 8.250 nan 0.000 0.487 533 D N 1.929 122.349 120.400 0.033 0.000 2.870 533 D HA -0.194 4.446 4.640 -0.000 0.000 0.228 533 D C -0.222 176.098 176.300 0.034 0.000 1.147 533 D CA 1.497 55.516 54.000 0.031 0.000 0.757 533 D CB -1.997 38.814 40.800 0.019 0.000 1.091 533 D HN 0.818 nan 8.370 nan 0.000 0.429 534 S N -2.066 113.662 115.700 0.046 0.000 3.447 534 S HA -0.259 4.211 4.470 -0.000 0.000 0.371 534 S C 0.149 174.776 174.600 0.045 0.000 0.951 534 S CA 0.294 58.529 58.200 0.058 0.000 1.269 534 S CB -1.498 61.735 63.200 0.054 0.000 0.919 534 S HN 0.495 nan 8.310 nan 0.000 0.516 535 I N 1.616 122.211 120.570 0.043 0.000 2.347 535 I HA 0.317 4.487 4.170 -0.000 0.000 0.283 535 I C 1.073 177.198 176.117 0.012 0.000 1.058 535 I CA -0.934 60.377 61.300 0.019 0.000 1.202 535 I CB 0.795 38.797 38.000 0.004 0.000 1.386 535 I HN 0.569 nan 8.210 nan 0.000 0.475 536 R N 5.202 125.703 120.500 0.002 0.000 2.504 536 R HA -0.176 4.164 4.340 -0.000 0.000 0.302 536 R C -1.157 175.078 176.300 -0.108 0.000 0.893 536 R CA 0.536 56.615 56.100 -0.034 0.000 1.138 536 R CB 0.051 30.352 30.300 0.002 0.000 0.880 536 R HN 0.497 nan 8.270 nan 0.000 0.415 537 Y N 6.552 126.559 120.300 -0.488 0.000 2.595 537 Y HA 0.188 4.737 4.550 -0.000 0.000 0.336 537 Y C -1.484 174.157 175.900 -0.433 0.000 0.996 537 Y CA -0.824 56.923 58.100 -0.588 0.000 1.260 537 Y CB 0.362 38.126 38.460 -1.160 0.000 1.108 537 Y HN 0.596 nan 8.280 nan 0.000 0.509 538 Y N 6.427 126.394 120.300 -0.555 0.000 2.360 538 Y HA 0.548 5.098 4.550 -0.000 0.000 0.337 538 Y C -1.056 174.579 175.900 -0.440 0.000 1.039 538 Y CA -0.623 57.277 58.100 -0.334 0.000 1.109 538 Y CB 1.052 39.401 38.460 -0.185 0.000 1.201 538 Y HN 0.771 nan 8.280 nan 0.000 0.458 539 N N 2.984 121.049 118.700 -1.059 0.000 2.935 539 N HA 0.308 5.048 4.740 -0.000 0.000 0.248 539 N C -2.385 172.904 175.510 -0.369 0.000 1.276 539 N CA -0.872 51.849 53.050 -0.548 0.000 0.906 539 N CB 1.474 39.739 38.487 -0.370 0.000 1.564 539 N HN 0.573 nan 8.380 nan 0.000 0.500 540 K N 1.761 122.081 120.400 -0.134 0.000 2.478 540 K HA 0.455 4.775 4.320 -0.000 0.000 0.236 540 K C -1.449 175.179 176.600 0.046 0.000 1.021 540 K CA -0.718 55.542 56.287 -0.045 0.000 1.010 540 K CB 1.866 34.362 32.500 -0.006 0.000 1.331 540 K HN 0.275 nan 8.250 nan 0.000 0.470 541 V N 3.789 123.773 119.914 0.118 0.000 2.448 541 V HA 0.442 4.562 4.120 -0.000 0.000 0.295 541 V C -2.686 173.512 176.094 0.174 0.000 1.025 541 V CA -2.698 59.692 62.300 0.149 0.000 0.859 541 V CB 1.820 33.754 31.823 0.185 0.000 0.988 541 V HN 0.438 nan 8.190 nan 0.000 0.431 542 P HA 0.319 nan 4.420 nan 0.000 0.276 542 P C -0.802 176.654 177.300 0.260 0.000 1.243 542 P CA 0.162 63.384 63.100 0.202 0.000 0.768 542 P CB 1.056 32.846 31.700 0.151 0.000 0.856 543 V N 0.468 120.578 119.914 0.327 0.000 3.158 543 V HA 0.539 4.658 4.120 -0.000 0.000 0.315 543 V C -0.148 176.078 176.094 0.220 0.000 1.148 543 V CA -1.180 61.348 62.300 0.379 0.000 1.042 543 V CB 1.694 33.816 31.823 0.499 0.000 1.101 543 V HN 0.282 nan 8.190 nan 0.000 0.448 544 E N 1.113 121.377 120.200 0.106 0.000 2.415 544 E HA -0.004 4.346 4.350 -0.000 0.000 0.263 544 E C 0.684 177.113 176.600 -0.284 0.000 0.995 544 E CA 0.257 56.604 56.400 -0.088 0.000 0.915 544 E CB 1.153 30.749 29.700 -0.174 0.000 0.951 544 E HN 0.822 nan 8.360 nan 0.000 0.449 545 K N 3.666 123.769 120.400 -0.495 0.000 2.097 545 K HA -0.365 3.955 4.320 -0.000 0.000 0.214 545 K C 2.332 178.703 176.600 -0.382 0.000 1.052 545 K CA 2.767 58.545 56.287 -0.849 0.000 0.932 545 K CB -0.157 31.792 32.500 -0.918 0.000 0.716 545 K HN 0.480 nan 8.250 nan 0.000 0.455 546 R N 0.651 120.977 120.500 -0.290 0.000 2.083 546 R HA -0.101 4.239 4.340 -0.000 0.000 0.237 546 R C 2.484 178.558 176.300 -0.376 0.000 1.137 546 R CA 2.091 58.049 56.100 -0.237 0.000 0.951 546 R CB -1.672 28.577 30.300 -0.085 0.000 0.851 546 R HN 0.199 nan 8.270 nan 0.000 0.434 547 V N -0.005 119.535 119.914 -0.622 0.000 2.233 547 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 547 V C 2.244 178.205 176.094 -0.222 0.000 1.050 547 V CA 2.104 64.036 62.300 -0.614 0.000 1.010 547 V CB -0.852 30.569 31.823 -0.670 0.000 0.637 547 V HN 0.578 nan 8.190 nan 0.000 0.444 548 F N 1.087 120.899 119.950 -0.230 0.000 2.027 548 F HA -0.300 4.227 4.527 -0.000 0.000 0.297 548 F C 2.552 178.270 175.800 -0.137 0.000 1.129 548 F CA 2.363 60.301 58.000 -0.104 0.000 1.195 548 F CB -0.284 38.671 39.000 -0.076 0.000 0.960 548 F HN 0.001 nan 8.300 nan 0.000 0.485 549 K N -0.263 120.184 120.400 0.077 0.000 2.097 549 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 549 K C 1.828 178.284 176.600 -0.240 0.000 1.049 549 K CA 1.353 57.623 56.287 -0.028 0.000 0.933 549 K CB -0.359 32.130 32.500 -0.018 0.000 0.717 549 K HN 0.289 nan 8.250 nan 0.000 0.442 550 N N 1.228 119.725 118.700 -0.339 0.000 2.106 550 N HA -0.101 4.639 4.740 -0.000 0.000 0.188 550 N C 1.850 176.791 175.510 -0.949 0.000 1.029 550 N CA 0.892 53.559 53.050 -0.638 0.000 0.848 550 N CB -0.282 37.893 38.487 -0.520 0.000 1.007 550 N HN 0.094 nan 8.380 nan 0.000 0.423 551 L N 1.229 122.191 121.223 -0.435 0.000 1.990 551 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 551 L C 2.589 179.311 176.870 -0.248 0.000 1.072 551 L CA 1.447 56.221 54.840 -0.110 0.000 0.755 551 L CB -0.482 41.525 42.059 -0.087 0.000 0.889 551 L HN 0.317 nan 8.230 nan 0.000 0.432 552 Q N -0.423 119.166 119.800 -0.351 0.000 2.133 552 Q HA -0.301 4.039 4.340 -0.000 0.000 0.208 552 Q C 2.228 178.091 176.000 -0.228 0.000 0.991 552 Q CA 2.034 57.664 55.803 -0.287 0.000 0.867 552 Q CB -0.131 28.468 28.738 -0.232 0.000 0.911 552 Q HN 0.352 nan 8.270 nan 0.000 0.417 553 L N -0.313 120.712 121.223 -0.330 0.000 2.072 553 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 553 L C 1.831 178.564 176.870 -0.228 0.000 1.079 553 L CA 1.532 56.186 54.840 -0.310 0.000 0.752 553 L CB -0.629 41.179 42.059 -0.418 0.000 0.906 553 L HN 0.237 nan 8.230 nan 0.000 0.436 554 F N -0.850 119.053 119.950 -0.079 0.000 2.250 554 F HA -0.229 4.297 4.527 -0.000 0.000 0.301 554 F C 2.337 178.082 175.800 -0.092 0.000 1.077 554 F CA 1.276 59.233 58.000 -0.071 0.000 1.348 554 F CB -1.015 37.936 39.000 -0.082 0.000 1.040 554 F HN 0.130 nan 8.300 nan 0.000 0.509 555 M N -0.613 119.010 119.600 0.037 0.000 2.287 555 M HA -0.054 4.426 4.480 -0.000 0.000 0.266 555 M C 0.677 176.962 176.300 -0.025 0.000 1.079 555 M CA 0.427 55.716 55.300 -0.018 0.000 1.146 555 M CB -0.564 31.996 32.600 -0.066 0.000 1.374 555 M HN -0.122 nan 8.290 nan 0.000 0.435 556 E N 2.610 122.786 120.200 -0.039 0.000 3.131 556 E HA -0.224 4.126 4.350 -0.000 0.000 0.258 556 E C 0.018 176.607 176.600 -0.019 0.000 0.901 556 E CA 0.840 57.219 56.400 -0.035 0.000 0.964 556 E CB -0.056 29.619 29.700 -0.043 0.000 0.903 556 E HN 0.363 nan 8.360 nan 0.000 0.537 557 N N 1.448 120.136 118.700 -0.020 0.000 2.936 557 N HA -0.216 4.524 4.740 -0.000 0.000 0.236 557 N C -0.917 174.587 175.510 -0.011 0.000 0.930 557 N CA 1.601 54.643 53.050 -0.014 0.000 0.966 557 N CB -1.131 37.350 38.487 -0.009 0.000 1.090 557 N HN 0.555 nan 8.380 nan 0.000 0.592 558 K N 0.803 121.195 120.400 -0.013 0.000 2.118 558 K HA 0.278 4.598 4.320 -0.000 0.000 0.264 558 K C 0.580 177.169 176.600 -0.019 0.000 1.000 558 K CA -0.528 55.751 56.287 -0.013 0.000 0.929 558 K CB 0.760 33.252 32.500 -0.013 0.000 1.021 558 K HN -0.035 nan 8.250 nan 0.000 0.463 559 Q N 1.291 121.081 119.800 -0.017 0.000 2.260 559 Q HA 0.122 4.462 4.340 -0.000 0.000 0.242 559 Q C -1.823 174.161 176.000 -0.026 0.000 0.932 559 Q CA -2.053 53.739 55.803 -0.019 0.000 0.891 559 Q CB 0.805 29.535 28.738 -0.013 0.000 1.222 559 Q HN 0.304 nan 8.270 nan 0.000 0.453 560 P HA -0.218 nan 4.420 nan 0.000 0.216 560 P C 0.231 177.505 177.300 -0.043 0.000 1.154 560 P CA 1.623 64.696 63.100 -0.046 0.000 0.865 560 P CB 0.402 32.073 31.700 -0.049 0.000 0.789 561 E N -1.109 119.074 120.200 -0.027 0.000 2.347 561 E HA -0.047 4.303 4.350 -0.000 0.000 0.196 561 E C 0.209 176.806 176.600 -0.004 0.000 1.008 561 E CA 0.563 56.956 56.400 -0.012 0.000 0.852 561 E CB -0.917 28.780 29.700 -0.005 0.000 0.783 561 E HN 0.357 nan 8.360 nan 0.000 0.505 562 D N 2.147 122.540 120.400 -0.012 0.000 2.425 562 D HA 0.029 4.669 4.640 -0.000 0.000 0.247 562 D C -0.315 175.974 176.300 -0.018 0.000 1.147 562 D CA 0.012 54.005 54.000 -0.012 0.000 0.879 562 D CB 0.416 41.208 40.800 -0.014 0.000 1.179 562 D HN -0.070 nan 8.370 nan 0.000 0.456 563 D N 1.561 121.950 120.400 -0.019 0.000 2.493 563 D HA -0.064 4.576 4.640 -0.000 0.000 0.240 563 D C 1.258 177.507 176.300 -0.085 0.000 1.142 563 D CA -0.236 53.742 54.000 -0.038 0.000 0.872 563 D CB 0.995 41.780 40.800 -0.025 0.000 1.173 563 D HN 0.245 nan 8.370 nan 0.000 0.467 564 L N 3.763 124.884 121.223 -0.170 0.000 1.943 564 L HA -0.127 4.213 4.340 -0.000 0.000 0.215 564 L C 0.891 177.538 176.870 -0.373 0.000 1.074 564 L CA 1.716 56.357 54.840 -0.332 0.000 0.759 564 L CB -0.325 41.377 42.059 -0.594 0.000 0.888 564 L HN 0.270 nan 8.230 nan 0.000 0.433 565 F N 1.954 121.788 119.950 -0.195 0.000 2.640 565 F HA 0.179 4.706 4.527 -0.000 0.000 0.354 565 F C 0.698 176.388 175.800 -0.184 0.000 1.213 565 F CA -1.671 56.152 58.000 -0.295 0.000 1.314 565 F CB -1.698 37.103 39.000 -0.331 0.000 1.679 565 F HN 0.279 nan 8.300 nan 0.000 0.622 566 D N 0.904 121.310 120.400 0.011 0.000 2.352 566 D HA -0.030 4.610 4.640 -0.000 0.000 0.238 566 D C 0.492 176.797 176.300 0.008 0.000 1.286 566 D CA -0.312 53.693 54.000 0.009 0.000 0.923 566 D CB 0.430 41.237 40.800 0.011 0.000 1.146 566 D HN 0.481 nan 8.370 nan 0.000 0.471 567 R N -1.514 118.987 120.500 0.001 0.000 3.333 567 R HA -0.157 4.183 4.340 -0.000 0.000 0.256 567 R C -0.717 175.564 176.300 -0.031 0.000 1.010 567 R CA 0.225 56.319 56.100 -0.009 0.000 0.680 567 R CB -1.906 28.395 30.300 0.001 0.000 1.102 567 R HN 0.544 nan 8.270 nan 0.000 0.440 568 L N 0.637 121.842 121.223 -0.029 0.000 2.902 568 L HA 0.254 4.594 4.340 -0.000 0.000 0.261 568 L C -1.495 175.353 176.870 -0.037 0.000 0.928 568 L CA -0.804 54.003 54.840 -0.055 0.000 1.024 568 L CB 1.566 43.565 42.059 -0.100 0.000 1.629 568 L HN 0.387 nan 8.230 nan 0.000 0.478 569 N N 0.247 118.921 118.700 -0.045 0.000 2.509 569 N HA 0.542 5.282 4.740 -0.000 0.000 0.280 569 N C 0.458 175.944 175.510 -0.040 0.000 1.306 569 N CA -0.069 52.961 53.050 -0.033 0.000 0.782 569 N CB 1.327 39.799 38.487 -0.024 0.000 1.493 569 N HN 0.426 nan 8.380 nan 0.000 0.498 570 T N -2.498 112.037 114.554 -0.032 0.000 2.652 570 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 570 T C 1.935 176.623 174.700 -0.020 0.000 1.039 570 T CA 1.560 63.643 62.100 -0.028 0.000 1.153 570 T CB -1.453 67.403 68.868 -0.021 0.000 0.863 570 T HN 0.701 nan 8.240 nan 0.000 0.428 571 G N 2.057 110.847 108.800 -0.017 0.000 2.556 571 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 571 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 571 G C 1.548 176.444 174.900 -0.007 0.000 1.156 571 G CA 1.230 46.323 45.100 -0.011 0.000 0.766 571 G HN 0.587 nan 8.290 nan 0.000 0.583 572 I N 0.270 120.830 120.570 -0.015 0.000 2.099 572 I HA -0.166 4.004 4.170 -0.000 0.000 0.239 572 I C 2.632 178.752 176.117 0.005 0.000 1.066 572 I CA 1.129 62.421 61.300 -0.014 0.000 1.324 572 I CB -0.568 37.408 38.000 -0.039 0.000 1.037 572 I HN 0.228 nan 8.210 nan 0.000 0.401 573 L N 1.608 122.823 121.223 -0.014 0.000 2.034 573 L HA -0.286 4.054 4.340 -0.000 0.000 0.217 573 L C 2.109 179.019 176.870 0.066 0.000 1.077 573 L CA 2.064 56.910 54.840 0.010 0.000 0.769 573 L CB -1.036 41.004 42.059 -0.031 0.000 0.890 573 L HN 0.280 nan 8.230 nan 0.000 0.435 574 N N -0.406 118.316 118.700 0.037 0.000 2.250 574 N HA -0.170 4.570 4.740 -0.000 0.000 0.181 574 N C 1.815 177.346 175.510 0.034 0.000 1.017 574 N CA 1.097 54.166 53.050 0.032 0.000 0.866 574 N CB -0.224 38.269 38.487 0.010 0.000 0.985 574 N HN 0.279 nan 8.380 nan 0.000 0.429 575 K N 1.575 121.999 120.400 0.039 0.000 2.074 575 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 575 K C 1.968 178.615 176.600 0.078 0.000 1.048 575 K CA 1.386 57.697 56.287 0.040 0.000 0.926 575 K CB -0.831 31.688 32.500 0.032 0.000 0.713 575 K HN 0.402 nan 8.250 nan 0.000 0.444 576 H N -0.123 118.940 119.070 -0.012 0.000 2.253 576 H HA -0.117 4.438 4.556 -0.000 0.000 0.296 576 H C 2.012 177.343 175.328 0.004 0.000 1.074 576 H CA 2.110 58.155 56.048 -0.005 0.000 1.263 576 H CB -0.132 29.626 29.762 -0.006 0.000 1.363 576 H HN 0.142 nan 8.280 nan 0.000 0.489 577 L N 0.614 121.788 121.223 -0.081 0.000 2.051 577 L HA -0.272 4.068 4.340 -0.000 0.000 0.214 577 L C 2.938 179.737 176.870 -0.119 0.000 1.076 577 L CA 1.705 56.466 54.840 -0.132 0.000 0.758 577 L CB -0.569 41.482 42.059 -0.014 0.000 0.890 577 L HN 0.356 nan 8.230 nan 0.000 0.433 578 Q N 0.310 120.071 119.800 -0.066 0.000 2.096 578 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 578 Q C 1.734 177.695 176.000 -0.065 0.000 0.982 578 Q CA 2.010 57.778 55.803 -0.058 0.000 0.850 578 Q CB -0.259 28.461 28.738 -0.031 0.000 0.901 578 Q HN 0.463 nan 8.270 nan 0.000 0.422 579 D N -0.686 119.678 120.400 -0.061 0.000 2.219 579 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 579 D C 1.682 177.932 176.300 -0.084 0.000 0.970 579 D CA 0.729 54.698 54.000 -0.052 0.000 0.851 579 D CB 0.026 40.817 40.800 -0.014 0.000 0.943 579 D HN 0.330 nan 8.370 nan 0.000 0.488 580 L N -1.099 120.038 121.223 -0.142 0.000 2.270 580 L HA 0.153 4.492 4.340 -0.000 0.000 0.210 580 L C 1.014 177.816 176.870 -0.114 0.000 1.104 580 L CA 0.349 55.102 54.840 -0.147 0.000 0.804 580 L CB 0.074 42.001 42.059 -0.220 0.000 0.937 580 L HN -0.020 nan 8.230 nan 0.000 0.450 581 M N -0.850 118.684 119.600 -0.111 0.000 2.426 581 M HA 0.356 4.836 4.480 -0.000 0.000 0.289 581 M C -0.906 175.339 176.300 -0.093 0.000 1.168 581 M CA -0.277 54.960 55.300 -0.105 0.000 0.933 581 M CB 1.499 34.020 32.600 -0.132 0.000 1.750 581 M HN -0.138 nan 8.290 nan 0.000 0.494 582 E N 1.723 121.875 120.200 -0.079 0.000 2.351 582 E HA 0.465 4.815 4.350 -0.000 0.000 0.266 582 E C 0.933 177.487 176.600 -0.076 0.000 1.031 582 E CA 0.291 56.652 56.400 -0.065 0.000 0.911 582 E CB -0.056 29.613 29.700 -0.052 0.000 0.986 582 E HN 1.791 nan 8.360 nan 0.000 0.446 583 G N 1.485 110.244 108.800 -0.068 0.000 2.143 583 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.248 583 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.248 583 G C 0.321 175.162 174.900 -0.099 0.000 0.991 583 G CA 0.290 45.346 45.100 -0.074 0.000 0.689 583 G HN 1.184 nan 8.290 nan 0.000 0.522 584 L N 2.227 123.386 121.223 -0.108 0.000 2.410 584 L HA 0.705 5.045 4.340 -0.000 0.000 0.273 584 L C 0.792 177.604 176.870 -0.098 0.000 1.152 584 L CA 1.117 55.871 54.840 -0.142 0.000 0.855 584 L CB 0.942 42.913 42.059 -0.147 0.000 1.129 584 L HN 0.749 nan 8.230 nan 0.000 0.463 585 T N 1.063 115.551 114.554 -0.109 0.000 2.840 585 T HA 0.570 4.920 4.350 -0.000 0.000 0.317 585 T C 0.728 175.430 174.700 0.003 0.000 1.401 585 T CA -0.369 61.709 62.100 -0.037 0.000 1.028 585 T CB 0.813 69.658 68.868 -0.038 0.000 1.317 585 T HN 0.630 nan 8.240 nan 0.000 0.495 586 A N 1.570 124.440 122.820 0.083 0.000 1.915 586 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 586 A C 2.210 179.881 177.584 0.145 0.000 1.198 586 A CA 2.873 55.011 52.037 0.169 0.000 0.647 586 A CB -1.208 17.849 19.000 0.094 0.000 0.825 586 A HN 1.105 nan 8.150 nan 0.000 0.456 587 K N -0.294 120.136 120.400 0.049 0.000 2.015 587 K HA -0.197 4.123 4.320 -0.000 0.000 0.216 587 K C 1.687 178.295 176.600 0.013 0.000 1.052 587 K CA 2.405 58.706 56.287 0.024 0.000 0.937 587 K CB -0.721 31.769 32.500 -0.017 0.000 0.719 587 K HN 0.219 nan 8.250 nan 0.000 0.446 588 V N 0.855 120.725 119.914 -0.073 0.000 2.280 588 V HA -0.345 3.775 4.120 -0.000 0.000 0.258 588 V C 2.247 178.290 176.094 -0.085 0.000 1.081 588 V CA 2.507 64.711 62.300 -0.159 0.000 1.070 588 V CB -0.961 30.654 31.823 -0.346 0.000 0.666 588 V HN 0.321 nan 8.190 nan 0.000 0.450 589 F N 0.111 120.102 119.950 0.068 0.000 2.069 589 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 589 F C 2.744 178.629 175.800 0.140 0.000 1.113 589 F CA 2.079 60.160 58.000 0.135 0.000 1.214 589 F CB -0.488 38.569 39.000 0.094 0.000 0.978 589 F HN -0.033 nan 8.300 nan 0.000 0.474 590 R N -0.149 120.501 120.500 0.250 0.000 2.094 590 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 590 R C 2.078 178.430 176.300 0.086 0.000 1.137 590 R CA 2.152 58.324 56.100 0.120 0.000 0.943 590 R CB -1.362 28.973 30.300 0.058 0.000 0.850 590 R HN 0.261 nan 8.270 nan 0.000 0.433 591 T N 0.731 115.327 114.554 0.069 0.000 2.699 591 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 591 T C 1.391 176.143 174.700 0.087 0.000 1.036 591 T CA 1.710 63.823 62.100 0.022 0.000 1.147 591 T CB -0.479 68.357 68.868 -0.055 0.000 0.862 591 T HN 0.297 nan 8.240 nan 0.000 0.446 592 Y N 3.147 123.487 120.300 0.066 0.000 2.118 592 Y HA -0.180 4.370 4.550 -0.000 0.000 0.260 592 Y C 2.290 178.275 175.900 0.142 0.000 1.087 592 Y CA 1.312 59.504 58.100 0.154 0.000 1.075 592 Y CB -0.955 37.609 38.460 0.172 0.000 0.995 592 Y HN 0.145 nan 8.280 nan 0.000 0.475 593 N N 0.899 119.471 118.700 -0.213 0.000 2.133 593 N HA -0.315 4.425 4.740 -0.000 0.000 0.193 593 N C 1.860 177.229 175.510 -0.235 0.000 1.012 593 N CA 1.322 54.183 53.050 -0.315 0.000 0.871 593 N CB -0.571 37.901 38.487 -0.024 0.000 1.011 593 N HN 0.538 nan 8.380 nan 0.000 0.435 594 A N 1.943 124.677 122.820 -0.143 0.000 1.836 594 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 594 A C 2.473 179.941 177.584 -0.192 0.000 1.214 594 A CA 2.739 54.694 52.037 -0.136 0.000 0.636 594 A CB -1.223 17.726 19.000 -0.086 0.000 0.847 594 A HN 0.496 nan 8.150 nan 0.000 0.451 595 S N -0.907 114.646 115.700 -0.245 0.000 2.500 595 S HA -0.102 4.368 4.470 -0.000 0.000 0.239 595 S C 1.624 176.003 174.600 -0.370 0.000 0.989 595 S CA 1.414 59.386 58.200 -0.381 0.000 0.951 595 S CB -0.392 62.423 63.200 -0.641 0.000 0.759 595 S HN 0.460 nan 8.310 nan 0.000 0.523 596 I N 3.065 123.464 120.570 -0.286 0.000 2.512 596 I HA -0.041 4.129 4.170 -0.000 0.000 0.247 596 I C 2.561 178.604 176.117 -0.123 0.000 1.094 596 I CA 1.651 62.867 61.300 -0.141 0.000 1.427 596 I CB -1.089 36.749 38.000 -0.269 0.000 1.149 596 I HN 0.467 nan 8.210 nan 0.000 0.438 597 T N -0.126 114.332 114.554 -0.160 0.000 2.737 597 T HA -0.283 4.067 4.350 -0.000 0.000 0.269 597 T C 2.075 176.708 174.700 -0.111 0.000 1.040 597 T CA 2.008 64.042 62.100 -0.111 0.000 1.142 597 T CB -1.258 67.545 68.868 -0.108 0.000 0.861 597 T HN 0.446 nan 8.240 nan 0.000 0.456 598 L N 0.380 121.516 121.223 -0.146 0.000 2.017 598 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 598 L C 2.993 179.776 176.870 -0.145 0.000 1.073 598 L CA 1.725 56.458 54.840 -0.177 0.000 0.745 598 L CB -0.638 41.293 42.059 -0.215 0.000 0.894 598 L HN 0.250 nan 8.230 nan 0.000 0.432 599 Q N -0.484 119.260 119.800 -0.094 0.000 2.268 599 Q HA -0.328 4.012 4.340 -0.000 0.000 0.210 599 Q C 2.175 178.177 176.000 0.002 0.000 0.988 599 Q CA 2.393 58.187 55.803 -0.015 0.000 0.883 599 Q CB -0.095 28.684 28.738 0.068 0.000 0.911 599 Q HN 0.697 nan 8.270 nan 0.000 0.430 600 Q N -0.995 118.792 119.800 -0.020 0.000 2.204 600 Q HA -0.123 4.217 4.340 -0.000 0.000 0.198 600 Q C 1.826 177.813 176.000 -0.021 0.000 0.946 600 Q CA 0.264 56.065 55.803 -0.003 0.000 0.859 600 Q CB 0.322 29.056 28.738 -0.006 0.000 0.946 600 Q HN 0.315 nan 8.270 nan 0.000 0.474 601 Q N 0.890 120.647 119.800 -0.072 0.000 2.014 601 Q HA -0.171 4.169 4.340 -0.000 0.000 0.207 601 Q C 2.076 178.025 176.000 -0.085 0.000 0.993 601 Q CA 1.297 57.041 55.803 -0.098 0.000 0.850 601 Q CB -0.640 27.998 28.738 -0.166 0.000 0.916 601 Q HN 0.406 nan 8.270 nan 0.000 0.417 602 L N 0.647 121.797 121.223 -0.121 0.000 2.633 602 L HA -0.115 4.225 4.340 -0.000 0.000 0.235 602 L C 2.083 179.049 176.870 0.160 0.000 1.163 602 L CA 0.620 55.440 54.840 -0.035 0.000 0.859 602 L CB -0.161 41.754 42.059 -0.239 0.000 0.973 602 L HN 0.120 nan 8.230 nan 0.000 0.451 603 K N -0.917 119.541 120.400 0.097 0.000 2.313 603 K HA 0.015 4.335 4.320 -0.000 0.000 0.197 603 K C 1.870 178.516 176.600 0.077 0.000 1.061 603 K CA 0.373 56.739 56.287 0.131 0.000 0.980 603 K CB 0.471 33.033 32.500 0.104 0.000 0.888 603 K HN 0.008 nan 8.250 nan 0.000 0.502 604 E N 0.751 120.970 120.200 0.031 0.000 2.048 604 E HA 0.058 4.408 4.350 -0.000 0.000 0.193 604 E C 1.555 178.150 176.600 -0.009 0.000 0.956 604 E CA 0.751 57.157 56.400 0.010 0.000 0.846 604 E CB -0.355 29.343 29.700 -0.004 0.000 0.827 604 E HN 0.195 nan 8.360 nan 0.000 0.466 605 L N 2.036 123.243 121.223 -0.026 0.000 2.784 605 L HA -0.004 4.336 4.340 -0.000 0.000 0.247 605 L C 0.240 177.087 176.870 -0.039 0.000 1.162 605 L CA 0.413 55.232 54.840 -0.036 0.000 0.881 605 L CB -0.985 41.044 42.059 -0.050 0.000 1.032 605 L HN -0.109 nan 8.230 nan 0.000 0.446 606 T N 0.573 115.100 114.554 -0.046 0.000 2.771 606 T HA 0.627 4.976 4.350 -0.000 0.000 0.281 606 T C 0.155 174.720 174.700 -0.226 0.000 0.982 606 T CA -0.490 61.538 62.100 -0.120 0.000 0.978 606 T CB 2.110 70.919 68.868 -0.098 0.000 0.930 606 T HN 0.202 nan 8.240 nan 0.000 0.447 607 A N 4.986 127.639 122.820 -0.278 0.000 2.276 607 A HA 0.660 4.980 4.320 -0.000 0.000 0.316 607 A C -1.714 175.622 177.584 -0.413 0.000 1.229 607 A CA -1.786 50.097 52.037 -0.257 0.000 0.851 607 A CB 0.630 19.545 19.000 -0.142 0.000 1.165 607 A HN 0.490 nan 8.150 nan 0.000 0.513 608 P HA -0.174 nan 4.420 nan 0.000 0.214 608 P C 1.576 178.850 177.300 -0.042 0.000 1.169 608 P CA 2.485 65.487 63.100 -0.164 0.000 0.908 608 P CB 0.122 31.891 31.700 0.114 0.000 0.791 609 D N -1.032 119.353 120.400 -0.024 0.000 2.144 609 D HA -0.042 4.598 4.640 -0.000 0.000 0.199 609 D C 1.020 177.299 176.300 -0.035 0.000 0.984 609 D CA 1.345 55.342 54.000 -0.004 0.000 0.834 609 D CB -1.581 39.218 40.800 -0.003 0.000 0.955 609 D HN 0.449 nan 8.370 nan 0.000 0.465 610 E N -0.778 119.373 120.200 -0.082 0.000 3.048 610 E HA 0.309 4.659 4.350 -0.000 0.000 0.280 610 E C 0.277 176.840 176.600 -0.062 0.000 0.905 610 E CA 0.567 56.917 56.400 -0.083 0.000 0.977 610 E CB -1.885 27.739 29.700 -0.126 0.000 0.954 610 E HN 1.236 nan 8.360 nan 0.000 0.500 611 N N 1.309 119.986 118.700 -0.037 0.000 2.503 611 N HA 0.406 5.146 4.740 -0.000 0.000 0.267 611 N C 1.243 176.739 175.510 -0.024 0.000 1.214 611 N CA 0.122 53.158 53.050 -0.023 0.000 0.959 611 N CB 0.414 38.894 38.487 -0.012 0.000 1.142 611 N HN 0.592 nan 8.380 nan 0.000 0.455 612 I N 1.516 122.074 120.570 -0.020 0.000 2.087 612 I HA -0.147 4.022 4.170 -0.000 0.000 0.240 612 I C -0.526 175.595 176.117 0.007 0.000 1.054 612 I CA 1.575 62.865 61.300 -0.016 0.000 1.311 612 I CB -0.983 37.007 38.000 -0.017 0.000 1.024 612 I HN 0.607 nan 8.210 nan 0.000 0.402 613 P HA -0.239 nan 4.420 nan 0.000 0.216 613 P C 1.547 178.860 177.300 0.022 0.000 1.157 613 P CA 2.414 65.522 63.100 0.014 0.000 0.880 613 P CB -0.125 31.579 31.700 0.007 0.000 0.791 614 A N -0.301 122.526 122.820 0.012 0.000 1.845 614 A HA -0.213 4.107 4.320 -0.000 0.000 0.215 614 A C 2.142 179.746 177.584 0.032 0.000 1.195 614 A CA 1.674 53.719 52.037 0.012 0.000 0.616 614 A CB -1.168 17.829 19.000 -0.006 0.000 0.832 614 A HN 0.005 nan 8.150 nan 0.000 0.443 615 K N -0.107 120.308 120.400 0.025 0.000 2.077 615 K HA -0.212 4.107 4.320 -0.000 0.000 0.213 615 K C 1.862 178.585 176.600 0.205 0.000 1.051 615 K CA 1.835 58.165 56.287 0.070 0.000 0.929 615 K CB -0.850 31.651 32.500 0.003 0.000 0.715 615 K HN 0.649 nan 8.250 nan 0.000 0.451 616 I N 1.280 121.945 120.570 0.157 0.000 2.069 616 I HA -0.328 3.842 4.170 -0.000 0.000 0.237 616 I C 2.532 178.743 176.117 0.156 0.000 1.053 616 I CA 1.087 62.482 61.300 0.158 0.000 1.311 616 I CB -0.454 37.585 38.000 0.065 0.000 1.030 616 I HN 0.151 nan 8.210 nan 0.000 0.398 617 L N 0.619 121.900 121.223 0.095 0.000 2.013 617 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 617 L C 2.656 179.575 176.870 0.083 0.000 1.073 617 L CA 2.231 57.115 54.840 0.074 0.000 0.753 617 L CB -0.688 41.396 42.059 0.041 0.000 0.890 617 L HN 0.281 nan 8.230 nan 0.000 0.432 618 S N -0.884 114.868 115.700 0.086 0.000 2.392 618 S HA -0.289 4.180 4.470 -0.000 0.000 0.232 618 S C 1.669 176.309 174.600 0.067 0.000 1.041 618 S CA 1.883 60.122 58.200 0.065 0.000 1.026 618 S CB -0.664 62.575 63.200 0.064 0.000 0.845 618 S HN 0.672 nan 8.310 nan 0.000 0.465 619 Y N 2.714 123.005 120.300 -0.015 0.000 2.109 619 Y HA -0.211 4.339 4.550 -0.000 0.000 0.285 619 Y C 1.987 177.780 175.900 -0.178 0.000 1.131 619 Y CA 1.917 59.909 58.100 -0.180 0.000 1.121 619 Y CB -0.651 37.646 38.460 -0.272 0.000 0.987 619 Y HN 0.216 nan 8.280 nan 0.000 0.495 620 N N 0.191 119.014 118.700 0.206 0.000 2.137 620 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 620 N C 1.620 177.101 175.510 -0.048 0.000 1.017 620 N CA 1.992 55.102 53.050 0.099 0.000 0.859 620 N CB -0.263 38.292 38.487 0.114 0.000 1.002 620 N HN 0.365 nan 8.380 nan 0.000 0.428 621 R N 0.380 120.854 120.500 -0.044 0.000 2.159 621 R HA -0.019 4.321 4.340 -0.000 0.000 0.237 621 R C 2.109 178.338 176.300 -0.118 0.000 1.131 621 R CA 1.122 57.185 56.100 -0.062 0.000 0.982 621 R CB -0.347 29.928 30.300 -0.041 0.000 0.868 621 R HN 0.253 nan 8.270 nan 0.000 0.453 622 A N 2.013 124.709 122.820 -0.207 0.000 1.873 622 A HA -0.179 4.140 4.320 -0.000 0.000 0.215 622 A C 1.646 179.080 177.584 -0.249 0.000 1.186 622 A CA 1.616 53.494 52.037 -0.265 0.000 0.616 622 A CB -0.462 18.274 19.000 -0.439 0.000 0.823 622 A HN 0.314 nan 8.150 nan 0.000 0.442 623 N N -0.354 118.176 118.700 -0.283 0.000 2.289 623 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 623 N C 1.703 177.146 175.510 -0.112 0.000 1.016 623 N CA 1.230 54.161 53.050 -0.199 0.000 0.872 623 N CB -0.400 37.989 38.487 -0.163 0.000 0.973 623 N HN 0.613 nan 8.380 nan 0.000 0.433 624 R N 1.047 121.492 120.500 -0.091 0.000 2.080 624 R HA -0.066 4.274 4.340 -0.000 0.000 0.236 624 R C 1.919 178.182 176.300 -0.060 0.000 1.137 624 R CA 1.567 57.633 56.100 -0.056 0.000 0.943 624 R CB -0.401 29.871 30.300 -0.046 0.000 0.846 624 R HN 0.248 nan 8.270 nan 0.000 0.431 625 A N 0.508 123.283 122.820 -0.075 0.000 1.978 625 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 625 A C 2.269 179.808 177.584 -0.075 0.000 1.170 625 A CA 1.793 53.788 52.037 -0.070 0.000 0.636 625 A CB -0.499 18.454 19.000 -0.078 0.000 0.810 625 A HN 0.266 nan 8.150 nan 0.000 0.448 626 V N -0.329 119.528 119.914 -0.094 0.000 2.229 626 V HA -0.198 3.921 4.120 -0.000 0.000 0.243 626 V C 2.868 178.910 176.094 -0.088 0.000 1.042 626 V CA 1.856 64.097 62.300 -0.099 0.000 1.000 626 V CB -1.427 30.324 31.823 -0.120 0.000 0.637 626 V HN 0.562 nan 8.190 nan 0.000 0.446 627 A N -0.598 122.178 122.820 -0.074 0.000 2.259 627 A HA -0.081 4.239 4.320 -0.000 0.000 0.212 627 A C 1.972 179.526 177.584 -0.050 0.000 1.178 627 A CA 0.891 52.886 52.037 -0.069 0.000 0.734 627 A CB -0.815 18.177 19.000 -0.014 0.000 0.774 627 A HN 0.460 nan 8.150 nan 0.000 0.481 628 I N -0.311 120.230 120.570 -0.048 0.000 2.700 628 I HA -0.215 3.955 4.170 -0.000 0.000 0.261 628 I C 1.913 178.010 176.117 -0.033 0.000 1.219 628 I CA 1.255 62.534 61.300 -0.035 0.000 1.463 628 I CB -0.039 37.939 38.000 -0.036 0.000 1.092 628 I HN 0.566 nan 8.210 nan 0.000 0.452 629 L N -4.684 116.512 121.223 -0.045 0.000 2.577 629 L HA 0.201 4.541 4.340 -0.000 0.000 0.225 629 L C 2.162 179.017 176.870 -0.024 0.000 1.053 629 L CA 0.204 55.024 54.840 -0.033 0.000 0.866 629 L CB -1.111 40.923 42.059 -0.041 0.000 1.132 629 L HN -0.148 nan 8.230 nan 0.000 0.486 630 C N 1.113 120.358 119.300 -0.091 0.000 2.430 630 C HA 0.014 4.474 4.460 -0.000 0.000 0.288 630 C C 1.806 176.821 174.990 0.041 0.000 1.448 630 C CA 0.951 59.873 59.018 -0.159 0.000 1.784 630 C CB -1.826 25.561 27.740 -0.589 0.000 1.776 630 C HN 0.897 nan 8.230 nan 0.000 0.547 631 N N -1.034 117.702 118.700 0.060 0.000 2.929 631 N HA -0.178 4.561 4.740 -0.000 0.000 0.234 631 N C -0.036 175.563 175.510 0.147 0.000 0.908 631 N CA 0.871 53.967 53.050 0.076 0.000 0.993 631 N CB -1.190 37.342 38.487 0.075 0.000 1.075 631 N HN 0.556 nan 8.380 nan 0.000 0.603 709 E N 0.357 120.556 120.200 -0.002 0.000 2.307 709 E HA 0.127 4.477 4.350 -0.000 0.000 0.192 709 E C 0.865 177.461 176.600 -0.006 0.000 0.967 709 E CA 0.442 56.839 56.400 -0.005 0.000 1.042 709 E CB 0.458 30.155 29.700 -0.004 0.000 1.126 709 E HN 0.290 nan 8.360 nan 0.000 0.484 710 E N 0.518 120.715 120.200 -0.005 0.000 2.358 710 E HA -0.086 4.264 4.350 -0.000 0.000 0.195 710 E C 0.029 176.624 176.600 -0.007 0.000 1.010 710 E CA 0.147 56.543 56.400 -0.007 0.000 0.856 710 E CB 0.209 29.905 29.700 -0.006 0.000 0.795 710 E HN -0.108 nan 8.360 nan 0.000 0.504 711 N N -0.683 118.014 118.700 -0.005 0.000 2.372 711 N HA 0.299 5.038 4.740 -0.000 0.000 0.285 711 N C -0.707 174.800 175.510 -0.006 0.000 1.008 711 N CA 0.183 53.231 53.050 -0.004 0.000 0.880 711 N CB 1.614 40.102 38.487 0.001 0.000 1.239 711 N HN -0.073 nan 8.380 nan 0.000 0.484 712 K N 1.979 122.373 120.400 -0.009 0.000 2.744 712 K HA 0.125 4.445 4.320 -0.000 0.000 0.165 712 K C 0.192 176.782 176.600 -0.017 0.000 1.171 712 K CA 0.498 56.777 56.287 -0.013 0.000 1.150 712 K CB -0.645 31.846 32.500 -0.015 0.000 0.862 712 K HN 0.656 nan 8.250 nan 0.000 0.460 713 Q N -1.035 118.756 119.800 -0.015 0.000 2.286 713 Q HA 0.401 4.741 4.340 -0.000 0.000 0.243 713 Q C 0.437 176.429 176.000 -0.013 0.000 0.752 713 Q CA -0.112 55.680 55.803 -0.018 0.000 0.950 713 Q CB 0.130 28.855 28.738 -0.021 0.000 1.253 713 Q HN 0.286 nan 8.270 nan 0.000 0.492 714 I N 2.327 122.894 120.570 -0.004 0.000 2.575 714 I HA 0.534 4.704 4.170 -0.000 0.000 0.285 714 I C 0.524 176.645 176.117 0.007 0.000 1.085 714 I CA -0.718 60.585 61.300 0.006 0.000 1.403 714 I CB 0.770 38.778 38.000 0.013 0.000 1.409 714 I HN 0.347 nan 8.210 nan 0.000 0.557 715 A N 6.412 129.238 122.820 0.010 0.000 2.313 715 A HA 0.470 4.790 4.320 -0.000 0.000 0.261 715 A C 0.771 178.371 177.584 0.027 0.000 1.090 715 A CA -0.514 51.528 52.037 0.008 0.000 0.807 715 A CB 0.455 19.449 19.000 -0.010 0.000 1.055 715 A HN 0.770 nan 8.150 nan 0.000 0.492 716 L N 0.547 121.786 121.223 0.027 0.000 2.483 716 L HA 0.375 4.715 4.340 -0.000 0.000 0.159 716 L C 1.813 178.718 176.870 0.058 0.000 1.273 716 L CA 0.544 55.408 54.840 0.040 0.000 2.526 716 L CB -1.208 40.872 42.059 0.034 0.000 2.598 716 L HN 0.672 nan 8.230 nan 0.000 0.766 717 G N -1.175 107.664 108.800 0.065 0.000 2.631 717 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 717 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 717 G C 1.124 176.079 174.900 0.091 0.000 1.214 717 G CA 2.529 47.680 45.100 0.085 0.000 0.785 717 G HN 0.859 nan 8.290 nan 0.000 0.596 718 T N -0.026 114.576 114.554 0.079 0.000 12.180 718 T HA -0.409 3.941 4.350 -0.000 0.000 0.419 718 T C 2.436 177.214 174.700 0.131 0.000 1.441 718 T CA 4.359 66.515 62.100 0.095 0.000 2.389 718 T CB -1.622 67.303 68.868 0.094 0.000 2.860 718 T HN 1.029 nan 8.240 nan 0.000 0.855 719 S N 2.478 118.264 115.700 0.144 0.000 2.343 719 S HA -0.153 4.317 4.470 -0.000 0.000 0.219 719 S C 1.888 176.546 174.600 0.096 0.000 1.033 719 S CA 2.059 60.322 58.200 0.106 0.000 1.014 719 S CB -0.461 62.771 63.200 0.054 0.000 0.915 719 S HN 0.619 nan 8.310 nan 0.000 0.435 720 K N 1.042 121.500 120.400 0.097 0.000 2.020 720 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 720 K C 2.121 178.811 176.600 0.150 0.000 1.050 720 K CA 1.647 58.003 56.287 0.116 0.000 0.929 720 K CB -0.822 31.767 32.500 0.150 0.000 0.714 720 K HN 0.368 nan 8.250 nan 0.000 0.443 721 L N 1.026 122.331 121.223 0.137 0.000 2.123 721 L HA -0.264 4.076 4.340 -0.000 0.000 0.217 721 L C 0.873 177.853 176.870 0.182 0.000 1.081 721 L CA 2.063 56.985 54.840 0.137 0.000 0.772 721 L CB -0.818 41.297 42.059 0.092 0.000 0.890 721 L HN 0.579 nan 8.230 nan 0.000 0.437 725 D N 4.613 124.779 120.400 -0.390 0.000 2.451 725 D HA 0.093 4.733 4.640 -0.000 0.000 0.254 725 D C -1.370 174.554 176.300 -0.625 0.000 1.204 725 D CA -1.157 52.310 54.000 -0.887 0.000 0.896 725 D CB 1.295 41.804 40.800 -0.484 0.000 1.136 725 D HN 0.355 nan 8.370 nan 0.000 0.499 726 P HA -0.134 nan 4.420 nan 0.000 0.221 726 P C 1.248 178.251 177.300 -0.495 0.000 1.150 726 P CA 0.674 63.370 63.100 -0.673 0.000 0.800 726 P CB 0.369 31.298 31.700 -1.287 0.000 0.787 727 R N -0.202 119.936 120.500 -0.604 0.000 2.133 727 R HA -0.141 4.199 4.340 -0.000 0.000 0.247 727 R C 2.538 178.612 176.300 -0.376 0.000 1.151 727 R CA 1.425 57.116 56.100 -0.682 0.000 0.971 727 R CB -0.938 28.665 30.300 -1.163 0.000 0.866 727 R HN 0.267 nan 8.270 nan 0.000 0.447 728 I N 0.102 120.606 120.570 -0.110 0.000 2.099 728 I HA -0.309 3.861 4.170 -0.000 0.000 0.239 728 I C 2.187 178.357 176.117 0.088 0.000 1.066 728 I CA 1.744 63.127 61.300 0.138 0.000 1.324 728 I CB -0.753 37.281 38.000 0.056 0.000 1.037 728 I HN 0.210 nan 8.210 nan 0.000 0.401 729 T N 0.843 115.384 114.554 -0.022 0.000 2.665 729 T HA -0.173 4.176 4.350 -0.000 0.000 0.268 729 T C 1.960 176.745 174.700 0.143 0.000 1.035 729 T CA 1.645 63.760 62.100 0.025 0.000 1.151 729 T CB -0.608 68.208 68.868 -0.086 0.000 0.862 729 T HN 0.119 nan 8.240 nan 0.000 0.438 730 V N 2.168 122.085 119.914 0.005 0.000 2.214 730 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 730 V C 2.975 179.127 176.094 0.098 0.000 1.051 730 V CA 1.904 64.204 62.300 0.000 0.000 1.003 730 V CB -1.481 30.256 31.823 -0.142 0.000 0.635 730 V HN 0.574 nan 8.190 nan 0.000 0.447 731 A N -1.117 121.768 122.820 0.109 0.000 2.032 731 A HA -0.314 4.006 4.320 -0.000 0.000 0.221 731 A C 1.935 179.649 177.584 0.217 0.000 1.165 731 A CA 2.284 54.419 52.037 0.162 0.000 0.645 731 A CB -1.002 18.161 19.000 0.271 0.000 0.807 731 A HN 0.835 nan 8.150 nan 0.000 0.453 732 W N -0.420 120.941 121.300 0.101 0.000 2.409 732 W HA -0.164 4.496 4.660 -0.000 0.000 0.299 732 W C 2.207 178.847 176.519 0.201 0.000 1.203 732 W CA 1.566 59.028 57.345 0.194 0.000 1.298 732 W CB -0.595 28.986 29.460 0.202 0.000 1.127 732 W HN 0.293 nan 8.180 nan 0.000 0.528 733 C N 1.804 121.258 119.300 0.256 0.000 2.425 733 C HA -0.176 4.284 4.460 -0.000 0.000 0.277 733 C C 2.727 177.636 174.990 -0.135 0.000 1.280 733 C CA 1.317 60.289 59.018 -0.078 0.000 1.744 733 C CB -1.023 26.762 27.740 0.074 0.000 1.989 733 C HN 0.286 nan 8.230 nan 0.000 0.491 734 K N 1.574 121.938 120.400 -0.060 0.000 1.984 734 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 734 K C 2.341 178.828 176.600 -0.189 0.000 1.046 734 K CA 2.066 58.297 56.287 -0.093 0.000 0.934 734 K CB -1.202 31.268 32.500 -0.049 0.000 0.717 734 K HN 0.499 nan 8.250 nan 0.000 0.438 735 K N 0.491 120.744 120.400 -0.246 0.000 2.442 735 K HA -0.157 4.163 4.320 -0.000 0.000 0.200 735 K C 1.477 177.497 176.600 -0.967 0.000 1.045 735 K CA 1.688 57.647 56.287 -0.547 0.000 0.937 735 K CB -0.929 31.266 32.500 -0.508 0.000 0.757 735 K HN 0.514 nan 8.250 nan 0.000 0.474 736 W N -1.730 119.388 121.300 -0.303 0.000 2.324 736 W HA 0.363 5.022 4.660 -0.000 0.000 0.316 736 W C 1.031 177.377 176.519 -0.288 0.000 0.927 736 W CA -0.183 56.962 57.345 -0.334 0.000 1.438 736 W CB 0.630 29.767 29.460 -0.539 0.000 1.085 736 W HN 0.403 nan 8.180 nan 0.000 0.532 737 G N 1.967 110.700 108.800 -0.111 0.000 2.333 737 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.296 737 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.296 737 G C -0.535 174.305 174.900 -0.099 0.000 1.059 737 G CA 0.138 45.185 45.100 -0.089 0.000 1.050 737 G HN 0.099 nan 8.290 nan 0.000 0.508 738 V N 1.303 121.124 119.914 -0.155 0.000 2.333 738 V HA 0.416 4.536 4.120 -0.000 0.000 0.274 738 V C -1.174 174.877 176.094 -0.072 0.000 1.028 738 V CA -1.883 60.329 62.300 -0.145 0.000 0.851 738 V CB 1.486 33.144 31.823 -0.275 0.000 1.000 738 V HN 0.366 nan 8.190 nan 0.000 0.456 739 P HA 0.088 nan 4.420 nan 0.000 0.254 739 P C 1.255 178.540 177.300 -0.025 0.000 1.186 739 P CA 0.257 63.342 63.100 -0.026 0.000 0.868 739 P CB 0.487 32.177 31.700 -0.016 0.000 0.856 740 I N 2.403 122.959 120.570 -0.024 0.000 2.182 740 I HA -0.392 3.778 4.170 -0.000 0.000 0.248 740 I C 2.661 178.761 176.117 -0.029 0.000 1.073 740 I CA 2.295 63.570 61.300 -0.041 0.000 1.335 740 I CB -1.710 36.286 38.000 -0.007 0.000 1.031 740 I HN 0.287 nan 8.210 nan 0.000 0.420 741 E N 1.510 121.718 120.200 0.014 0.000 2.169 741 E HA -0.348 4.002 4.350 -0.000 0.000 0.202 741 E C 2.391 179.002 176.600 0.019 0.000 1.016 741 E CA 2.808 59.230 56.400 0.037 0.000 0.817 741 E CB -1.171 28.548 29.700 0.032 0.000 0.736 741 E HN 0.689 nan 8.360 nan 0.000 0.462 742 K N -0.052 120.339 120.400 -0.015 0.000 2.020 742 K HA -0.010 4.310 4.320 -0.000 0.000 0.212 742 K C 2.274 178.837 176.600 -0.061 0.000 1.050 742 K CA 1.836 58.105 56.287 -0.031 0.000 0.929 742 K CB -0.629 31.849 32.500 -0.037 0.000 0.714 742 K HN 0.428 nan 8.250 nan 0.000 0.443 743 I N -1.248 119.230 120.570 -0.154 0.000 2.585 743 I HA 0.113 4.282 4.170 -0.000 0.000 0.254 743 I C 0.086 176.220 176.117 0.029 0.000 1.129 743 I CA 0.015 61.167 61.300 -0.246 0.000 1.455 743 I CB 0.090 37.684 38.000 -0.676 0.000 1.111 743 I HN 0.339 nan 8.210 nan 0.000 0.433 744 Y N 0.939 121.234 120.300 -0.008 0.000 2.328 744 Y HA 0.347 4.897 4.550 -0.000 0.000 0.337 744 Y C 0.514 176.423 175.900 0.015 0.000 0.966 744 Y CA -2.545 55.574 58.100 0.032 0.000 1.136 744 Y CB 0.110 38.624 38.460 0.089 0.000 1.170 744 Y HN 0.154 nan 8.280 nan 0.000 0.470 745 N N 0.736 119.536 118.700 0.167 0.000 2.327 745 N HA 0.081 4.821 4.740 -0.000 0.000 0.257 745 N C 1.241 176.788 175.510 0.061 0.000 1.281 745 N CA -0.395 52.706 53.050 0.085 0.000 0.942 745 N CB 0.994 39.511 38.487 0.051 0.000 1.199 745 N HN 0.384 nan 8.380 nan 0.000 0.532 746 K N -0.356 120.070 120.400 0.043 0.000 1.987 746 K HA -0.200 4.120 4.320 -0.000 0.000 0.216 746 K C 1.878 178.479 176.600 0.002 0.000 1.051 746 K CA 2.849 59.157 56.287 0.035 0.000 0.942 746 K CB -1.300 31.224 32.500 0.041 0.000 0.722 746 K HN 0.835 nan 8.250 nan 0.000 0.444 747 T N -0.037 114.511 114.554 -0.010 0.000 2.685 747 T HA -0.287 4.063 4.350 -0.000 0.000 0.268 747 T C 1.853 176.470 174.700 -0.139 0.000 1.034 747 T CA 1.863 63.936 62.100 -0.044 0.000 1.149 747 T CB -0.651 68.199 68.868 -0.030 0.000 0.860 747 T HN 0.612 nan 8.240 nan 0.000 0.449 748 Q N 1.751 121.442 119.800 -0.182 0.000 2.269 748 Q HA -0.048 4.292 4.340 -0.000 0.000 0.201 748 Q C 2.526 178.183 176.000 -0.573 0.000 0.946 748 Q CA 0.925 56.472 55.803 -0.427 0.000 0.877 748 Q CB -0.410 28.124 28.738 -0.340 0.000 0.963 748 Q HN 0.776 nan 8.270 nan 0.000 0.472 749 R N 0.982 121.365 120.500 -0.196 0.000 2.115 749 R HA -0.029 4.311 4.340 -0.000 0.000 0.226 749 R C 1.539 177.795 176.300 -0.073 0.000 1.100 749 R CA 1.218 57.291 56.100 -0.044 0.000 0.980 749 R CB -0.140 30.217 30.300 0.095 0.000 0.875 749 R HN 0.269 nan 8.270 nan 0.000 0.445 750 E N 1.275 121.431 120.200 -0.073 0.000 2.110 750 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 750 E C 1.866 178.481 176.600 0.025 0.000 0.988 750 E CA 1.348 57.757 56.400 0.016 0.000 0.804 750 E CB -0.036 29.681 29.700 0.029 0.000 0.745 750 E HN 0.405 nan 8.360 nan 0.000 0.458 751 K N 0.394 120.684 120.400 -0.184 0.000 2.148 751 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 751 K C 0.876 177.572 176.600 0.159 0.000 1.050 751 K CA 0.956 57.157 56.287 -0.144 0.000 0.942 751 K CB 0.079 32.272 32.500 -0.513 0.000 0.724 751 K HN 0.019 nan 8.250 nan 0.000 0.446 752 F N 0.819 120.790 119.950 0.036 0.000 2.645 752 F HA 0.331 4.858 4.527 -0.000 0.000 0.300 752 F C 0.468 175.924 175.800 -0.573 0.000 1.115 752 F CA -1.015 56.749 58.000 -0.394 0.000 1.355 752 F CB -0.267 38.449 39.000 -0.473 0.000 1.026 752 F HN -0.080 nan 8.300 nan 0.000 0.536 753 A N 1.694 124.577 122.820 0.105 0.000 2.981 753 A HA 0.317 4.636 4.320 -0.000 0.000 0.280 753 A C 0.450 178.068 177.584 0.056 0.000 1.797 753 A CA 0.233 52.352 52.037 0.137 0.000 1.456 753 A CB -1.094 18.080 19.000 0.290 0.000 1.057 753 A HN 0.690 nan 8.150 nan 0.000 0.602 754 W N -1.872 119.080 121.300 -0.579 0.000 4.500 754 W HA -0.062 4.597 4.660 -0.000 0.000 0.150 754 W C 1.282 177.311 176.519 -0.816 0.000 2.119 754 W CA 0.355 56.743 57.345 -1.595 0.000 1.570 754 W CB -1.219 26.884 29.460 -2.262 0.000 0.800 754 W HN 0.586 nan 8.180 nan 0.000 0.990 755 A N 3.325 125.301 122.820 -1.407 0.000 1.927 755 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 755 A C 2.043 179.269 177.584 -0.597 0.000 1.185 755 A CA 3.584 54.933 52.037 -1.147 0.000 0.639 755 A CB -1.223 16.822 19.000 -1.593 0.000 0.820 755 A HN 0.584 nan 8.150 nan 0.000 0.451 756 I N -1.124 119.159 120.570 -0.478 0.000 2.034 756 I HA -0.236 3.934 4.170 -0.000 0.000 0.228 756 I C 2.197 178.225 176.117 -0.148 0.000 1.041 756 I CA 2.284 63.455 61.300 -0.215 0.000 1.321 756 I CB -1.253 36.688 38.000 -0.099 0.000 1.062 756 I HN 0.356 nan 8.210 nan 0.000 0.389 757 D N 2.287 122.642 120.400 -0.075 0.000 2.204 757 D HA -0.287 4.353 4.640 -0.000 0.000 0.189 757 D C 1.364 177.683 176.300 0.033 0.000 1.006 757 D CA 2.510 56.541 54.000 0.053 0.000 0.855 757 D CB -0.415 40.547 40.800 0.270 0.000 0.946 757 D HN 0.577 nan 8.370 nan 0.000 0.448 758 M N -0.585 118.989 119.600 -0.043 0.000 2.974 758 M HA 0.636 5.116 4.480 -0.000 0.000 0.301 758 M C -0.791 175.457 176.300 -0.087 0.000 1.409 758 M CA -0.417 54.874 55.300 -0.016 0.000 1.515 758 M CB 0.877 33.462 32.600 -0.026 0.000 1.163 758 M HN 0.102 nan 8.290 nan 0.000 0.520 759 A N 1.173 123.964 122.820 -0.050 0.000 2.586 759 A HA 0.687 5.007 4.320 -0.000 0.000 0.296 759 A C -1.694 175.890 177.584 -0.001 0.000 1.040 759 A CA -0.126 51.874 52.037 -0.061 0.000 0.701 759 A CB 0.508 19.393 19.000 -0.192 0.000 1.277 759 A HN 0.855 nan 8.150 nan 0.000 0.413 760 D N 0.841 121.272 120.400 0.052 0.000 2.819 760 D HA 0.580 5.220 4.640 -0.000 0.000 0.232 760 D C 0.792 177.136 176.300 0.074 0.000 1.160 760 D CA 0.176 54.204 54.000 0.046 0.000 0.858 760 D CB 1.138 41.967 40.800 0.047 0.000 1.610 760 D HN 0.948 nan 8.370 nan 0.000 0.481 761 E N -0.373 119.842 120.200 0.024 0.000 2.301 761 E HA -0.216 4.134 4.350 -0.000 0.000 0.202 761 E C 1.087 177.712 176.600 0.043 0.000 1.017 761 E CA 1.985 58.394 56.400 0.015 0.000 0.831 761 E CB -1.372 28.272 29.700 -0.094 0.000 0.742 761 E HN 0.807 nan 8.360 nan 0.000 0.491 762 D N 0.260 120.687 120.400 0.044 0.000 2.400 762 D HA 0.058 4.697 4.640 -0.000 0.000 0.243 762 D C -0.230 176.120 176.300 0.084 0.000 1.184 762 D CA -0.230 53.793 54.000 0.038 0.000 0.853 762 D CB -0.953 39.856 40.800 0.016 0.000 0.944 762 D HN 0.330 nan 8.370 nan 0.000 0.501 763 Y N 0.105 120.423 120.300 0.030 0.000 2.313 763 Y HA 0.461 5.011 4.550 -0.000 0.000 0.332 763 Y C 0.167 176.111 175.900 0.072 0.000 1.071 763 Y CA -0.492 57.638 58.100 0.050 0.000 1.169 763 Y CB 1.134 39.624 38.460 0.051 0.000 1.192 763 Y HN 0.112 nan 8.280 nan 0.000 0.487 764 E N 7.405 127.088 120.200 -0.860 0.000 2.279 764 E HA 0.346 4.696 4.350 -0.000 0.000 0.252 764 E C -1.304 174.821 176.600 -0.792 0.000 0.894 764 E CA -0.763 55.274 56.400 -0.604 0.000 0.785 764 E CB 0.647 30.193 29.700 -0.257 0.000 1.237 764 E HN 0.702 nan 8.360 nan 0.000 0.418 765 F N 0.000 119.544 119.950 -0.676 0.000 2.286 765 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 765 F CA 0.000 57.874 58.000 -0.210 0.000 1.383 765 F CB 0.000 39.068 39.000 0.113 0.000 1.145 765 F HN 0.000 nan 8.300 nan 0.000 0.574