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 3my0_1_V DATA FIRST_RESID 0 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXQRTVA DATA SEQUENCE RQVALVECVG KGRYGEVWRG LWHGESVAVK IFSSRDEQSW FRETEIYNTV DATA SEQUENCE LLRHDNILGF IASDMTXXXX XTQLWLITHY HEHGSLYDFL QRQTLEPHLA DATA SEQUENCE LRLAVSAACG LAHLHVEIXX XXXKPAIAHR DFKSRNVLVK SNLQCCIADL DATA SEQUENCE GLAVMXXXXX XXXDIGNNPR VGTKRYMAPE VLDEQIRTDC FESYKWTDIW DATA SEQUENCE AFGLVLWEIA RRTIVNGIVE DYRPPFYDVV PNDPSFEDMK KVVCVDQQTP DATA SEQUENCE TIPNRLAADP VLSGLAQMMR ECWYPNPSAR LTALRIKKTL QKIS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.276 176.300 -0.041 0.000 1.140 0 M CA 0.000 55.309 55.300 0.016 0.000 0.988 0 M CB 0.000 32.608 32.600 0.013 0.000 1.302 196 R N 1.013 121.492 120.500 -0.036 0.000 2.310 196 R HA 0.294 4.635 4.340 0.001 0.000 0.202 196 R C 2.208 178.497 176.300 -0.018 0.000 0.933 196 R CA 2.267 58.352 56.100 -0.025 0.000 1.054 196 R CB -0.521 29.776 30.300 -0.005 0.000 0.985 196 R HN 1.063 nan 8.270 nan 0.000 0.489 197 T N -4.488 110.059 114.554 -0.012 0.000 3.038 197 T HA 0.030 4.380 4.350 0.001 0.000 0.244 197 T C 2.014 176.738 174.700 0.041 0.000 1.016 197 T CA 1.005 63.145 62.100 0.067 0.000 1.098 197 T CB -0.144 68.814 68.868 0.150 0.000 0.954 197 T HN 0.006 nan 8.240 nan 0.000 0.469 198 V N 2.704 122.472 119.914 -0.244 0.000 2.324 198 V HA -0.078 4.043 4.120 0.001 0.000 0.250 198 V C 3.188 179.096 176.094 -0.310 0.000 1.060 198 V CA 1.970 63.847 62.300 -0.704 0.000 1.042 198 V CB -1.387 29.931 31.823 -0.842 0.000 0.650 198 V HN 0.701 nan 8.190 nan 0.000 0.450 199 A N -0.508 122.226 122.820 -0.144 0.000 2.206 199 A HA 0.129 4.450 4.320 0.001 0.000 0.211 199 A C 2.320 179.872 177.584 -0.052 0.000 1.158 199 A CA 1.499 53.512 52.037 -0.040 0.000 0.761 199 A CB -0.456 18.506 19.000 -0.064 0.000 0.801 199 A HN 0.558 nan 8.150 nan 0.000 0.473 200 R N -2.266 118.225 120.500 -0.015 0.000 2.257 200 R HA 0.371 4.712 4.340 0.001 0.000 0.195 200 R C 2.140 178.495 176.300 0.092 0.000 0.921 200 R CA 1.409 57.514 56.100 0.008 0.000 1.069 200 R CB -1.066 29.238 30.300 0.006 0.000 1.115 200 R HN 0.694 nan 8.270 nan 0.000 0.571 201 Q N 0.117 120.021 119.800 0.173 0.000 2.269 201 Q HA 0.437 4.778 4.340 0.001 0.000 0.201 201 Q C 1.258 177.455 176.000 0.328 0.000 0.946 201 Q CA 0.914 56.891 55.803 0.289 0.000 0.877 201 Q CB -0.317 28.753 28.738 0.554 0.000 0.963 201 Q HN 0.422 nan 8.270 nan 0.000 0.472 202 V N 2.047 122.129 119.914 0.279 0.000 2.540 202 V HA 0.421 4.542 4.120 0.001 0.000 0.297 202 V C 0.541 176.753 176.094 0.197 0.000 1.024 202 V CA -0.020 62.435 62.300 0.258 0.000 1.105 202 V CB 0.473 32.388 31.823 0.153 0.000 0.938 202 V HN 0.610 nan 8.190 nan 0.000 0.482 203 A N 6.971 129.884 122.820 0.155 0.000 2.290 203 A HA 0.751 5.071 4.320 0.001 0.000 0.310 203 A C -0.450 177.183 177.584 0.081 0.000 1.202 203 A CA -0.653 51.446 52.037 0.104 0.000 0.837 203 A CB 0.447 19.494 19.000 0.077 0.000 1.139 203 A HN 0.811 nan 8.150 nan 0.000 0.509 204 L N 3.508 124.775 121.223 0.073 0.000 2.276 204 L HA 0.359 4.700 4.340 0.001 0.000 0.286 204 L C 0.550 177.551 176.870 0.218 0.000 1.061 204 L CA -0.572 54.340 54.840 0.121 0.000 0.807 204 L CB 1.132 43.178 42.059 -0.021 0.000 1.177 204 L HN 0.568 nan 8.230 nan 0.000 0.429 205 V N 0.977 121.012 119.914 0.202 0.000 2.854 205 V HA 0.204 4.325 4.120 0.001 0.000 0.236 205 V C 0.783 176.917 176.094 0.067 0.000 1.157 205 V CA 1.140 63.506 62.300 0.111 0.000 1.187 205 V CB 0.526 32.360 31.823 0.018 0.000 0.949 205 V HN 0.843 nan 8.190 nan 0.000 0.488 206 E N -1.036 119.153 120.200 -0.020 0.000 2.275 206 E HA 0.506 4.856 4.350 0.001 0.000 0.270 206 E C -1.001 175.304 176.600 -0.492 0.000 0.882 206 E CA -0.232 56.034 56.400 -0.223 0.000 0.758 206 E CB 1.193 30.805 29.700 -0.147 0.000 1.195 206 E HN 0.303 nan 8.360 nan 0.000 0.419 207 C N 3.529 122.271 119.300 -0.930 0.000 2.349 207 C HA 0.540 5.001 4.460 0.001 0.000 0.348 207 C C 1.468 176.165 174.990 -0.487 0.000 1.223 207 C CA 0.422 58.738 59.018 -1.170 0.000 1.746 207 C CB -1.270 25.618 27.740 -1.419 0.000 2.360 207 C HN 1.061 nan 8.230 nan 0.000 0.533 208 V N 4.151 123.903 119.914 -0.270 0.000 3.578 208 V HA 0.571 4.692 4.120 0.001 0.000 0.290 208 V C 0.751 176.833 176.094 -0.020 0.000 1.376 208 V CA 0.687 62.942 62.300 -0.075 0.000 1.083 208 V CB -0.494 31.370 31.823 0.067 0.000 0.911 208 V HN 1.057 nan 8.190 nan 0.000 0.433 209 G N -0.737 108.042 108.800 -0.035 0.000 2.732 209 G HA2 0.725 4.686 3.960 0.001 0.000 0.296 209 G HA3 0.725 4.686 3.960 0.001 0.000 0.296 209 G C -1.271 173.654 174.900 0.043 0.000 1.448 209 G CA 0.038 45.175 45.100 0.061 0.000 0.911 209 G HN 0.653 nan 8.290 nan 0.000 0.528 210 K N -0.682 119.718 120.400 -0.001 0.000 2.542 210 K HA 1.014 5.335 4.320 0.001 0.000 0.259 210 K C -0.009 176.410 176.600 -0.301 0.000 0.932 210 K CA 0.039 56.237 56.287 -0.148 0.000 0.820 210 K CB 1.819 34.264 32.500 -0.092 0.000 1.345 210 K HN 2.506 nan 8.250 nan 0.000 0.432 211 G N -1.180 107.262 108.800 -0.597 0.000 2.427 211 G HA2 0.552 4.513 3.960 0.001 0.000 0.306 211 G HA3 0.552 4.513 3.960 0.001 0.000 0.306 211 G C 0.674 175.259 174.900 -0.525 0.000 1.280 211 G CA 0.953 45.707 45.100 -0.578 0.000 0.837 211 G HN 1.337 nan 8.290 nan 0.000 0.482 212 R N -1.255 119.077 120.500 -0.280 0.000 2.189 212 R HA 0.060 4.401 4.340 0.001 0.000 0.223 212 R C 2.230 178.499 176.300 -0.051 0.000 1.092 212 R CA 2.564 58.602 56.100 -0.103 0.000 0.989 212 R CB -1.681 28.627 30.300 0.013 0.000 0.876 212 R HN 1.150 nan 8.270 nan 0.000 0.457 213 Y N -2.085 118.234 120.300 0.031 0.000 2.439 213 Y HA 0.347 4.898 4.550 0.002 0.000 0.292 213 Y C 1.255 177.141 175.900 -0.023 0.000 1.130 213 Y CA -0.102 58.010 58.100 0.020 0.000 1.254 213 Y CB -0.208 38.235 38.460 -0.028 0.000 1.000 213 Y HN 0.518 nan 8.280 nan 0.000 0.554 214 G N -0.209 108.408 108.800 -0.305 0.000 2.204 214 G HA2 0.045 4.006 3.960 0.001 0.000 0.153 214 G HA3 0.045 4.006 3.960 0.001 0.000 0.153 214 G C -1.345 173.422 174.900 -0.221 0.000 1.295 214 G CA -0.369 44.653 45.100 -0.130 0.000 1.257 214 G HN 0.313 nan 8.290 nan 0.000 0.495 215 E N -1.277 118.951 120.200 0.047 0.000 2.366 215 E HA 0.582 4.933 4.350 0.001 0.000 0.278 215 E C -1.400 175.376 176.600 0.294 0.000 0.923 215 E CA -0.821 55.685 56.400 0.177 0.000 0.761 215 E CB 3.176 33.063 29.700 0.312 0.000 1.231 215 E HN 0.431 nan 8.360 nan 0.000 0.443 216 V N 1.807 121.901 119.914 0.301 0.000 2.495 216 V HA 0.455 4.576 4.120 0.001 0.000 0.298 216 V C -1.222 175.020 176.094 0.247 0.000 1.031 216 V CA -0.683 61.764 62.300 0.246 0.000 0.871 216 V CB 0.906 32.827 31.823 0.163 0.000 0.988 216 V HN 0.585 nan 8.190 nan 0.000 0.432 217 W N 2.780 124.039 121.300 -0.068 0.000 2.761 217 W HA 0.637 5.297 4.660 0.001 0.000 0.340 217 W C 0.174 176.624 176.519 -0.115 0.000 1.072 217 W CA -0.947 56.342 57.345 -0.094 0.000 1.215 217 W CB 1.359 30.718 29.460 -0.169 0.000 1.420 217 W HN 0.367 nan 8.180 nan 0.000 0.519 218 R N 1.504 121.997 120.500 -0.012 0.000 2.340 218 R HA 0.600 4.941 4.340 0.001 0.000 0.300 218 R C 0.125 176.342 176.300 -0.137 0.000 1.069 218 R CA -0.002 55.911 56.100 -0.312 0.000 0.984 218 R CB 0.256 30.221 30.300 -0.558 0.000 1.003 218 R HN 0.735 nan 8.270 nan 0.000 0.459 219 G N 1.477 110.183 108.800 -0.157 0.000 2.519 219 G HA2 0.625 4.586 3.960 0.001 0.000 0.307 219 G HA3 0.625 4.586 3.960 0.001 0.000 0.307 219 G C -1.449 173.440 174.900 -0.018 0.000 1.266 219 G CA -0.620 44.456 45.100 -0.040 0.000 0.970 219 G HN 0.668 nan 8.290 nan 0.000 0.481 220 L N 0.377 121.627 121.223 0.045 0.000 2.296 220 L HA 0.855 5.196 4.340 0.001 0.000 0.286 220 L C -1.139 175.849 176.870 0.197 0.000 1.023 220 L CA -0.986 53.900 54.840 0.076 0.000 0.812 220 L CB 0.837 42.915 42.059 0.031 0.000 1.223 220 L HN 0.801 nan 8.230 nan 0.000 0.421 221 W N 3.015 124.324 121.300 0.015 0.000 2.587 221 W HA 0.638 5.298 4.660 0.001 0.000 0.324 221 W C 0.453 177.046 176.519 0.123 0.000 1.008 221 W CA -0.709 56.674 57.345 0.064 0.000 1.265 221 W CB 0.512 30.025 29.460 0.089 0.000 1.328 221 W HN 0.962 nan 8.180 nan 0.000 0.432 222 H N 4.179 122.942 119.070 -0.513 0.000 2.506 222 H HA -0.106 4.451 4.556 0.002 0.000 0.323 222 H C 1.488 176.662 175.328 -0.256 0.000 1.076 222 H CA 2.307 58.055 56.048 -0.500 0.000 1.108 222 H CB -0.810 28.439 29.762 -0.854 0.000 1.569 222 H HN 1.077 nan 8.280 nan 0.000 0.399 223 G N -1.996 106.751 108.800 -0.087 0.000 2.458 223 G HA2 -0.300 3.661 3.960 0.001 0.000 0.237 223 G HA3 -0.300 3.661 3.960 0.001 0.000 0.237 223 G C 0.428 175.325 174.900 -0.004 0.000 1.113 223 G CA 0.931 46.006 45.100 -0.041 0.000 0.655 223 G HN 1.027 nan 8.290 nan 0.000 0.513 224 E N 0.605 120.819 120.200 0.025 0.000 2.314 224 E HA 0.745 5.096 4.350 0.001 0.000 0.262 224 E C 0.205 176.851 176.600 0.077 0.000 1.093 224 E CA 0.333 56.766 56.400 0.055 0.000 0.908 224 E CB 0.752 30.502 29.700 0.084 0.000 1.091 224 E HN 0.894 nan 8.360 nan 0.000 0.425 225 S N -0.379 115.356 115.700 0.059 0.000 2.480 225 S HA 0.582 5.053 4.470 0.001 0.000 0.286 225 S C -0.072 174.570 174.600 0.070 0.000 1.180 225 S CA -0.074 58.136 58.200 0.016 0.000 1.075 225 S CB 0.697 63.892 63.200 -0.008 0.000 0.996 225 S HN 1.111 nan 8.310 nan 0.000 0.487 226 V N 0.185 120.115 119.914 0.027 0.000 3.040 226 V HA 1.001 5.122 4.120 0.001 0.000 0.312 226 V C -0.300 175.813 176.094 0.031 0.000 1.115 226 V CA -1.385 60.961 62.300 0.076 0.000 0.998 226 V CB 1.429 33.296 31.823 0.073 0.000 1.042 226 V HN 0.878 nan 8.190 nan 0.000 0.433 227 A N 2.398 125.291 122.820 0.122 0.000 2.290 227 A HA 0.795 5.116 4.320 0.001 0.000 0.310 227 A C -0.437 177.169 177.584 0.036 0.000 1.202 227 A CA -0.563 51.561 52.037 0.145 0.000 0.837 227 A CB 1.039 20.173 19.000 0.223 0.000 1.139 227 A HN 1.422 nan 8.150 nan 0.000 0.509 228 V N 3.713 123.621 119.914 -0.010 0.000 2.326 228 V HA 0.270 4.391 4.120 0.001 0.000 0.281 228 V C 0.208 176.227 176.094 -0.125 0.000 1.015 228 V CA -0.593 61.618 62.300 -0.148 0.000 0.823 228 V CB 1.097 32.673 31.823 -0.413 0.000 1.009 228 V HN 0.900 nan 8.190 nan 0.000 0.436 229 K N 5.676 126.053 120.400 -0.038 0.000 2.284 229 K HA 0.499 4.820 4.320 0.001 0.000 0.287 229 K C -0.660 175.913 176.600 -0.045 0.000 1.081 229 K CA -0.386 55.877 56.287 -0.039 0.000 0.910 229 K CB 0.467 32.927 32.500 -0.066 0.000 1.088 229 K HN 0.633 nan 8.250 nan 0.000 0.478 230 I N 5.822 126.325 120.570 -0.111 0.000 2.312 230 I HA 0.176 4.347 4.170 0.001 0.000 0.291 230 I C -0.204 175.975 176.117 0.102 0.000 1.031 230 I CA -0.641 60.647 61.300 -0.020 0.000 1.293 230 I CB 0.446 38.348 38.000 -0.164 0.000 1.403 230 I HN 0.439 nan 8.210 nan 0.000 0.484 231 F N 4.017 124.054 119.950 0.144 0.000 2.389 231 F HA 0.219 4.747 4.527 0.001 0.000 0.337 231 F C 1.250 177.109 175.800 0.099 0.000 1.112 231 F CA -0.186 57.913 58.000 0.165 0.000 1.192 231 F CB 1.205 40.316 39.000 0.185 0.000 1.185 231 F HN 0.483 nan 8.300 nan 0.000 0.552 232 S N 0.630 116.483 115.700 0.256 0.000 2.603 232 S HA 0.131 4.602 4.470 0.001 0.000 0.268 232 S C 0.934 175.629 174.600 0.158 0.000 1.317 232 S CA -0.651 57.640 58.200 0.153 0.000 1.012 232 S CB 1.403 64.659 63.200 0.094 0.000 0.926 232 S HN 0.617 nan 8.310 nan 0.000 0.539 233 S N 1.336 117.091 115.700 0.091 0.000 2.400 233 S HA -0.092 4.379 4.470 0.001 0.000 0.232 233 S C 2.505 177.150 174.600 0.076 0.000 1.025 233 S CA 1.423 59.661 58.200 0.063 0.000 0.993 233 S CB -0.782 62.438 63.200 0.033 0.000 0.808 233 S HN 0.885 nan 8.310 nan 0.000 0.478 234 R N 0.829 121.381 120.500 0.086 0.000 2.280 234 R HA 0.056 4.397 4.340 0.001 0.000 0.207 234 R C 1.252 177.630 176.300 0.131 0.000 1.043 234 R CA 1.525 57.678 56.100 0.089 0.000 1.006 234 R CB -0.688 29.657 30.300 0.076 0.000 0.885 234 R HN 0.337 nan 8.270 nan 0.000 0.467 235 D N -1.064 119.450 120.400 0.191 0.000 2.599 235 D HA 0.118 4.759 4.640 0.001 0.000 0.249 235 D C 0.787 177.266 176.300 0.299 0.000 1.313 235 D CA -0.199 53.966 54.000 0.275 0.000 0.815 235 D CB 0.144 41.174 40.800 0.383 0.000 1.077 235 D HN 0.572 nan 8.370 nan 0.000 0.492 236 E N -0.327 119.985 120.200 0.187 0.000 2.160 236 E HA -0.264 4.087 4.350 0.001 0.000 0.195 236 E C 2.079 178.794 176.600 0.192 0.000 0.991 236 E CA 1.561 58.040 56.400 0.133 0.000 0.810 236 E CB 0.106 29.837 29.700 0.052 0.000 0.742 236 E HN 0.477 nan 8.360 nan 0.000 0.466 237 Q N 0.448 120.347 119.800 0.165 0.000 2.297 237 Q HA -0.072 4.268 4.340 0.001 0.000 0.204 237 Q C 2.075 178.192 176.000 0.193 0.000 0.962 237 Q CA 1.472 57.381 55.803 0.176 0.000 0.879 237 Q CB -0.497 28.308 28.738 0.112 0.000 0.947 237 Q HN 0.135 nan 8.270 nan 0.000 0.462 238 S N -0.735 115.079 115.700 0.189 0.000 2.368 238 S HA -0.091 4.380 4.470 0.001 0.000 0.224 238 S C 1.562 176.184 174.600 0.037 0.000 1.029 238 S CA 0.922 59.233 58.200 0.186 0.000 0.988 238 S CB -0.458 62.965 63.200 0.373 0.000 0.838 238 S HN 0.878 nan 8.310 nan 0.000 0.462 239 W N 1.462 122.458 121.300 -0.508 0.000 2.358 239 W HA -0.166 4.495 4.660 0.002 0.000 0.303 239 W C 1.767 178.141 176.519 -0.242 0.000 1.208 239 W CA 1.121 57.953 57.345 -0.856 0.000 1.274 239 W CB -0.499 28.258 29.460 -1.173 0.000 1.138 239 W HN 0.272 nan 8.180 nan 0.000 0.515 240 F N 1.700 121.565 119.950 -0.141 0.000 2.113 240 F HA -0.130 4.398 4.527 0.002 0.000 0.297 240 F C 2.611 178.208 175.800 -0.338 0.000 1.103 240 F CA 2.403 60.222 58.000 -0.302 0.000 1.248 240 F CB -0.899 38.108 39.000 0.011 0.000 0.999 240 F HN -0.192 nan 8.300 nan 0.000 0.475 241 R N 0.905 121.310 120.500 -0.158 0.000 2.081 241 R HA -0.174 4.167 4.340 0.001 0.000 0.235 241 R C 2.216 178.311 176.300 -0.341 0.000 1.131 241 R CA 2.096 58.051 56.100 -0.242 0.000 0.960 241 R CB -0.882 29.367 30.300 -0.084 0.000 0.856 241 R HN 0.490 nan 8.270 nan 0.000 0.436 242 E N -1.370 118.658 120.200 -0.286 0.000 2.106 242 E HA -0.111 4.240 4.350 0.001 0.000 0.192 242 E C 1.304 177.711 176.600 -0.323 0.000 0.984 242 E CA 1.625 57.876 56.400 -0.248 0.000 0.806 242 E CB 0.081 29.774 29.700 -0.012 0.000 0.750 242 E HN 0.387 nan 8.360 nan 0.000 0.458 243 T N 0.278 114.510 114.554 -0.537 0.000 2.777 243 T HA -0.169 4.182 4.350 0.001 0.000 0.266 243 T C 2.006 176.371 174.700 -0.558 0.000 1.040 243 T CA 1.641 63.378 62.100 -0.605 0.000 1.141 243 T CB -0.493 67.779 68.868 -0.993 0.000 0.868 243 T HN 0.448 nan 8.240 nan 0.000 0.444 244 E N 1.506 121.318 120.200 -0.645 0.000 2.023 244 E HA -0.126 4.225 4.350 0.001 0.000 0.196 244 E C 2.060 178.417 176.600 -0.406 0.000 1.003 244 E CA 1.558 57.631 56.400 -0.545 0.000 0.809 244 E CB -1.067 28.266 29.700 -0.612 0.000 0.755 244 E HN 0.628 nan 8.360 nan 0.000 0.449 245 I N -0.872 119.452 120.570 -0.410 0.000 2.163 245 I HA -0.229 3.942 4.170 0.001 0.000 0.243 245 I C 2.685 178.568 176.117 -0.391 0.000 1.085 245 I CA 1.579 62.649 61.300 -0.383 0.000 1.347 245 I CB -0.271 37.468 38.000 -0.435 0.000 1.044 245 I HN 0.308 nan 8.210 nan 0.000 0.408 246 Y N 1.026 121.028 120.300 -0.497 0.000 2.293 246 Y HA -0.164 4.387 4.550 0.001 0.000 0.291 246 Y C 2.402 177.924 175.900 -0.629 0.000 1.137 246 Y CA 1.112 58.794 58.100 -0.698 0.000 1.202 246 Y CB -0.549 37.073 38.460 -1.396 0.000 0.990 246 Y HN 0.239 nan 8.280 nan 0.000 0.537 247 N N -1.565 116.911 118.700 -0.373 0.000 2.416 247 N HA -0.057 4.683 4.740 0.001 0.000 0.177 247 N C 1.434 176.861 175.510 -0.139 0.000 1.036 247 N CA 1.260 54.185 53.050 -0.208 0.000 0.901 247 N CB 0.005 38.386 38.487 -0.177 0.000 0.976 247 N HN 0.264 nan 8.380 nan 0.000 0.444 248 T N -0.312 114.141 114.554 -0.169 0.000 3.018 248 T HA 0.211 4.562 4.350 0.001 0.000 0.246 248 T C 0.555 175.190 174.700 -0.109 0.000 1.026 248 T CA 0.075 62.093 62.100 -0.136 0.000 1.081 248 T CB 0.962 69.728 68.868 -0.169 0.000 0.970 248 T HN -0.197 nan 8.240 nan 0.000 0.475 249 V N 2.637 122.480 119.914 -0.119 0.000 2.435 249 V HA 0.618 4.739 4.120 0.001 0.000 0.290 249 V C 0.305 176.377 176.094 -0.036 0.000 1.030 249 V CA -1.160 61.085 62.300 -0.091 0.000 0.881 249 V CB 0.944 32.690 31.823 -0.128 0.000 0.983 249 V HN 0.418 nan 8.190 nan 0.000 0.445 250 L N 5.645 126.865 121.223 -0.006 0.000 2.536 250 L HA 0.481 4.822 4.340 0.001 0.000 0.282 250 L C 0.601 177.527 176.870 0.093 0.000 1.174 250 L CA 0.591 55.457 54.840 0.044 0.000 0.989 250 L CB -0.560 41.525 42.059 0.042 0.000 1.311 250 L HN 0.811 nan 8.230 nan 0.000 0.455 251 L N 1.466 122.769 121.223 0.133 0.000 2.781 251 L HA 0.342 4.683 4.340 0.001 0.000 0.245 251 L C 1.521 178.575 176.870 0.308 0.000 1.118 251 L CA -0.027 54.947 54.840 0.223 0.000 0.918 251 L CB 0.137 42.271 42.059 0.126 0.000 1.246 251 L HN 0.788 nan 8.230 nan 0.000 0.526 252 R N 0.834 121.467 120.500 0.221 0.000 2.523 252 R HA -0.029 4.312 4.340 0.001 0.000 0.281 252 R C -0.889 175.505 176.300 0.157 0.000 0.969 252 R CA 0.759 56.970 56.100 0.184 0.000 1.093 252 R CB -0.086 30.292 30.300 0.130 0.000 0.917 252 R HN 0.267 nan 8.270 nan 0.000 0.408 253 H N 2.513 121.585 119.070 0.004 0.000 3.121 253 H HA 0.028 4.585 4.556 0.002 0.000 0.337 253 H C -0.357 174.955 175.328 -0.027 0.000 1.198 253 H CA -0.623 55.346 56.048 -0.132 0.000 1.274 253 H CB 1.498 30.996 29.762 -0.440 0.000 1.954 253 H HN 0.689 nan 8.280 nan 0.000 0.531 254 D N 2.139 122.522 120.400 -0.028 0.000 2.190 254 D HA -0.141 4.500 4.640 0.001 0.000 0.200 254 D C 0.376 176.797 176.300 0.202 0.000 0.992 254 D CA 1.403 55.456 54.000 0.087 0.000 0.854 254 D CB 0.181 40.973 40.800 -0.014 0.000 0.936 254 D HN 0.505 nan 8.370 nan 0.000 0.462 255 N N -0.579 118.357 118.700 0.394 0.000 2.320 255 N HA 0.262 5.003 4.740 0.001 0.000 0.237 255 N C -0.393 175.190 175.510 0.123 0.000 1.129 255 N CA -0.025 53.134 53.050 0.182 0.000 0.854 255 N CB 1.029 39.588 38.487 0.120 0.000 1.083 255 N HN 0.091 nan 8.380 nan 0.000 0.504 256 I N 0.795 121.473 120.570 0.179 0.000 2.569 256 I HA 0.197 4.368 4.170 0.001 0.000 0.290 256 I C -0.863 175.397 176.117 0.237 0.000 1.088 256 I CA -1.213 60.204 61.300 0.196 0.000 1.047 256 I CB 2.275 40.401 38.000 0.210 0.000 1.237 256 I HN -0.065 nan 8.210 nan 0.000 0.421 257 L N 5.657 127.033 121.223 0.255 0.000 2.559 257 L HA 0.276 4.617 4.340 0.001 0.000 0.274 257 L C 0.724 177.705 176.870 0.185 0.000 1.205 257 L CA 0.540 55.537 54.840 0.262 0.000 0.907 257 L CB 0.323 42.537 42.059 0.257 0.000 1.153 257 L HN 0.682 nan 8.230 nan 0.000 0.490 258 G N 4.963 113.784 108.800 0.035 0.000 2.378 258 G HA2 0.171 4.131 3.960 0.001 0.000 0.255 258 G HA3 0.171 4.131 3.960 0.001 0.000 0.255 258 G C -0.792 173.836 174.900 -0.453 0.000 1.270 258 G CA -0.450 44.456 45.100 -0.325 0.000 0.876 258 G HN 0.662 nan 8.290 nan 0.000 0.521 259 F N 3.091 122.714 119.950 -0.545 0.000 2.408 259 F HA 0.547 5.074 4.527 0.001 0.000 0.344 259 F C 0.810 176.372 175.800 -0.396 0.000 1.112 259 F CA -0.913 56.695 58.000 -0.653 0.000 1.096 259 F CB 1.056 39.498 39.000 -0.930 0.000 1.129 259 F HN 0.312 nan 8.300 nan 0.000 0.486 260 I N 3.744 123.693 120.570 -1.034 0.000 3.366 260 I HA 0.415 4.586 4.170 0.001 0.000 0.267 260 I C 0.410 175.889 176.117 -1.065 0.000 1.149 260 I CA 0.088 60.920 61.300 -0.780 0.000 1.436 260 I CB 0.307 38.033 38.000 -0.457 0.000 1.379 260 I HN 0.644 nan 8.210 nan 0.000 0.460 261 A N -0.230 121.857 122.820 -1.222 0.000 2.601 261 A HA 0.703 5.024 4.320 0.001 0.000 0.291 261 A C -1.152 176.239 177.584 -0.323 0.000 1.075 261 A CA -0.328 51.272 52.037 -0.729 0.000 0.671 261 A CB 1.789 20.566 19.000 -0.371 0.000 1.277 261 A HN -0.039 nan 8.150 nan 0.000 0.417 262 S N 0.179 115.929 115.700 0.083 0.000 2.571 262 S HA 0.667 5.138 4.470 0.001 0.000 0.284 262 S C -2.011 172.781 174.600 0.320 0.000 1.128 262 S CA -0.401 57.994 58.200 0.325 0.000 0.970 262 S CB 1.464 64.854 63.200 0.317 0.000 1.039 262 S HN 0.817 nan 8.310 nan 0.000 0.485 263 D N 2.752 123.405 120.400 0.422 0.000 2.661 263 D HA 0.340 4.981 4.640 0.001 0.000 0.228 263 D C -1.256 175.133 176.300 0.149 0.000 1.183 263 D CA -0.407 53.728 54.000 0.226 0.000 0.844 263 D CB 2.003 42.809 40.800 0.011 0.000 1.555 263 D HN 0.609 nan 8.370 nan 0.000 0.453 264 M N 2.855 122.459 119.600 0.007 0.000 2.047 264 M HA 0.346 4.826 4.480 0.001 0.000 0.342 264 M C -0.903 175.245 176.300 -0.253 0.000 1.058 264 M CA -0.099 55.087 55.300 -0.190 0.000 0.991 264 M CB 0.948 33.456 32.600 -0.153 0.000 1.474 264 M HN 0.347 nan 8.290 nan 0.000 0.419 272 Q N -1.181 118.539 119.800 -0.134 0.000 2.522 272 Q HA 0.869 5.210 4.340 0.001 0.000 0.285 272 Q C -1.081 174.814 176.000 -0.175 0.000 0.982 272 Q CA -0.624 55.133 55.803 -0.076 0.000 0.805 272 Q CB 0.769 29.568 28.738 0.102 0.000 1.457 272 Q HN 2.391 nan 8.270 nan 0.000 0.394 273 L N 0.272 121.417 121.223 -0.130 0.000 2.287 273 L HA 0.968 5.309 4.340 0.001 0.000 0.287 273 L C -0.919 176.092 176.870 0.234 0.000 1.022 273 L CA -0.807 53.774 54.840 -0.432 0.000 0.814 273 L CB 0.183 41.564 42.059 -1.130 0.000 1.217 273 L HN 0.786 nan 8.230 nan 0.000 0.420 274 W N 3.105 124.428 121.300 0.038 0.000 2.666 274 W HA 0.799 5.459 4.660 0.001 0.000 0.334 274 W C -0.617 176.216 176.519 0.523 0.000 1.051 274 W CA -1.393 56.115 57.345 0.271 0.000 1.224 274 W CB 1.894 31.426 29.460 0.119 0.000 1.405 274 W HN 0.648 nan 8.180 nan 0.000 0.513 275 L N 4.603 126.242 121.223 0.693 0.000 2.349 275 L HA 0.643 4.984 4.340 0.001 0.000 0.278 275 L C -1.174 175.840 176.870 0.240 0.000 0.996 275 L CA -0.439 54.715 54.840 0.524 0.000 0.825 275 L CB 0.847 43.306 42.059 0.665 0.000 1.243 275 L HN 0.310 nan 8.230 nan 0.000 0.412 276 I N 4.685 125.299 120.570 0.072 0.000 2.377 276 I HA 0.660 4.831 4.170 0.001 0.000 0.293 276 I C 0.226 176.230 176.117 -0.189 0.000 0.987 276 I CA -0.089 61.173 61.300 -0.064 0.000 1.185 276 I CB 1.911 39.843 38.000 -0.114 0.000 1.341 276 I HN 0.785 nan 8.210 nan 0.000 0.455 277 T N 0.351 114.840 114.554 -0.108 0.000 2.778 277 T HA 0.444 4.795 4.350 0.001 0.000 0.293 277 T C -0.318 174.365 174.700 -0.028 0.000 1.144 277 T CA -0.919 61.094 62.100 -0.145 0.000 1.010 277 T CB 0.776 69.608 68.868 -0.060 0.000 1.325 277 T HN 0.500 nan 8.240 nan 0.000 0.515 278 H N -0.478 118.552 119.070 -0.067 0.000 2.929 278 H HA 0.245 4.801 4.556 0.001 0.000 0.358 278 H C -1.040 174.181 175.328 -0.178 0.000 1.111 278 H CA -0.098 55.878 56.048 -0.121 0.000 1.409 278 H CB 0.294 29.956 29.762 -0.166 0.000 1.373 278 H HN 0.538 nan 8.280 nan 0.000 0.610 279 Y N 1.604 121.779 120.300 -0.208 0.000 2.360 279 Y HA 0.229 4.780 4.550 0.001 0.000 0.337 279 Y C -0.858 174.798 175.900 -0.406 0.000 1.039 279 Y CA -0.915 57.052 58.100 -0.222 0.000 1.109 279 Y CB 0.778 39.188 38.460 -0.082 0.000 1.201 279 Y HN 0.624 nan 8.280 nan 0.000 0.458 280 H N 4.474 123.182 119.070 -0.603 0.000 2.708 280 H HA 0.249 4.806 4.556 0.001 0.000 0.320 280 H C 0.537 175.417 175.328 -0.747 0.000 0.991 280 H CA -0.566 55.181 56.048 -0.501 0.000 1.243 280 H CB 1.583 31.199 29.762 -0.242 0.000 1.446 280 H HN 0.799 nan 8.280 nan 0.000 0.502 281 E N 1.563 121.488 120.200 -0.458 0.000 2.085 281 E HA -0.216 4.134 4.350 0.001 0.000 0.194 281 E C 0.775 177.306 176.600 -0.114 0.000 0.994 281 E CA 1.156 57.383 56.400 -0.289 0.000 0.801 281 E CB 0.057 29.674 29.700 -0.137 0.000 0.743 281 E HN 0.737 nan 8.360 nan 0.000 0.453 282 H N -0.259 118.779 119.070 -0.053 0.000 2.518 282 H HA -0.001 4.555 4.556 0.001 0.000 0.289 282 H C 1.253 176.590 175.328 0.015 0.000 1.051 282 H CA -0.023 56.039 56.048 0.025 0.000 1.280 282 H CB 0.108 29.872 29.762 0.003 0.000 1.380 282 H HN 0.269 nan 8.280 nan 0.000 0.566 283 G N 0.245 109.071 108.800 0.043 0.000 2.593 283 G HA2 -0.329 3.632 3.960 0.001 0.000 0.237 283 G HA3 -0.329 3.632 3.960 0.001 0.000 0.237 283 G C 0.151 175.070 174.900 0.032 0.000 1.312 283 G CA -0.123 44.990 45.100 0.022 0.000 0.896 283 G HN 0.544 nan 8.290 nan 0.000 0.574 284 S N -0.704 115.024 115.700 0.045 0.000 2.608 284 S HA 0.475 4.946 4.470 0.001 0.000 0.261 284 S C 1.527 176.159 174.600 0.054 0.000 1.314 284 S CA 0.318 58.536 58.200 0.031 0.000 0.992 284 S CB 1.470 64.695 63.200 0.043 0.000 0.935 284 S HN 1.773 nan 8.310 nan 0.000 0.564 285 L N 0.613 121.848 121.223 0.020 0.000 2.079 285 L HA -0.028 4.313 4.340 0.001 0.000 0.210 285 L C 2.124 179.035 176.870 0.068 0.000 1.081 285 L CA 1.767 56.633 54.840 0.043 0.000 0.752 285 L CB -1.384 40.675 42.059 -0.000 0.000 0.896 285 L HN 0.865 nan 8.230 nan 0.000 0.433 286 Y N 0.507 120.771 120.300 -0.060 0.000 2.081 286 Y HA -0.325 4.226 4.550 0.001 0.000 0.280 286 Y C 2.357 178.122 175.900 -0.225 0.000 1.163 286 Y CA 2.315 60.322 58.100 -0.154 0.000 1.135 286 Y CB -0.331 38.077 38.460 -0.086 0.000 0.970 286 Y HN 0.330 nan 8.280 nan 0.000 0.498 287 D N -0.476 119.952 120.400 0.046 0.000 2.104 287 D HA -0.229 4.411 4.640 0.001 0.000 0.194 287 D C 2.070 178.324 176.300 -0.076 0.000 0.994 287 D CA 1.693 55.684 54.000 -0.015 0.000 0.830 287 D CB -0.784 40.072 40.800 0.094 0.000 0.959 287 D HN 0.401 nan 8.370 nan 0.000 0.452 288 F N 1.498 121.352 119.950 -0.161 0.000 2.102 288 F HA -0.112 4.416 4.527 0.002 0.000 0.298 288 F C 2.275 177.945 175.800 -0.216 0.000 1.105 288 F CA 1.038 58.929 58.000 -0.181 0.000 1.239 288 F CB -0.352 38.550 39.000 -0.162 0.000 0.991 288 F HN -0.142 nan 8.300 nan 0.000 0.474 289 L N -0.255 120.880 121.223 -0.146 0.000 2.265 289 L HA -0.199 4.142 4.340 0.001 0.000 0.215 289 L C 2.375 179.020 176.870 -0.375 0.000 1.117 289 L CA 1.034 55.728 54.840 -0.242 0.000 0.782 289 L CB -0.722 41.270 42.059 -0.112 0.000 0.914 289 L HN 0.221 nan 8.230 nan 0.000 0.441 290 Q N 0.310 119.795 119.800 -0.525 0.000 2.020 290 Q HA -0.221 4.120 4.340 0.001 0.000 0.202 290 Q C 2.389 178.220 176.000 -0.282 0.000 0.982 290 Q CA 1.799 57.321 55.803 -0.468 0.000 0.838 290 Q CB -0.037 28.421 28.738 -0.466 0.000 0.899 290 Q HN 0.294 nan 8.270 nan 0.000 0.423 291 R N -0.817 119.509 120.500 -0.290 0.000 2.112 291 R HA 0.045 4.386 4.340 0.001 0.000 0.216 291 R C 0.182 176.301 176.300 -0.301 0.000 1.080 291 R CA 0.298 56.249 56.100 -0.247 0.000 0.996 291 R CB 0.301 30.474 30.300 -0.212 0.000 0.902 291 R HN 0.164 nan 8.270 nan 0.000 0.449 292 Q N 0.977 120.498 119.800 -0.465 0.000 2.235 292 Q HA 0.187 4.528 4.340 0.001 0.000 0.256 292 Q C -1.171 174.599 176.000 -0.383 0.000 0.951 292 Q CA -0.574 54.911 55.803 -0.530 0.000 0.890 292 Q CB 1.888 29.991 28.738 -1.058 0.000 1.279 292 Q HN 0.193 nan 8.270 nan 0.000 0.444 293 T N 0.868 115.263 114.554 -0.265 0.000 2.925 293 T HA 0.690 5.041 4.350 0.001 0.000 0.285 293 T C -0.462 174.153 174.700 -0.142 0.000 1.021 293 T CA -0.863 61.130 62.100 -0.178 0.000 1.042 293 T CB 0.613 69.403 68.868 -0.129 0.000 1.037 293 T HN 0.487 nan 8.240 nan 0.000 0.481 294 L N 1.965 123.132 121.223 -0.093 0.000 2.325 294 L HA 0.498 4.839 4.340 0.001 0.000 0.281 294 L C 0.493 177.349 176.870 -0.024 0.000 1.004 294 L CA -1.019 53.797 54.840 -0.040 0.000 0.823 294 L CB 1.412 43.461 42.059 -0.017 0.000 1.236 294 L HN 0.817 nan 8.230 nan 0.000 0.415 295 E N 5.159 125.361 120.200 0.003 0.000 2.415 295 E HA 0.047 4.398 4.350 0.001 0.000 0.262 295 E C -1.726 174.894 176.600 0.032 0.000 1.038 295 E CA -1.242 55.170 56.400 0.021 0.000 0.921 295 E CB 1.113 30.841 29.700 0.047 0.000 0.950 295 E HN 0.345 nan 8.360 nan 0.000 0.438 296 P HA -0.220 nan 4.420 nan 0.000 0.216 296 P C 0.883 178.214 177.300 0.051 0.000 1.154 296 P CA 1.817 64.932 63.100 0.025 0.000 0.865 296 P CB -0.066 31.649 31.700 0.024 0.000 0.789 297 H N -0.766 118.301 119.070 -0.006 0.000 2.352 297 H HA -0.148 4.409 4.556 0.001 0.000 0.299 297 H C 1.759 177.091 175.328 0.007 0.000 1.097 297 H CA 1.473 57.521 56.048 0.001 0.000 1.311 297 H CB -0.862 28.901 29.762 0.002 0.000 1.377 297 H HN -0.063 nan 8.280 nan 0.000 0.504 298 L N 0.294 121.519 121.223 0.003 0.000 2.072 298 L HA 0.086 4.427 4.340 0.001 0.000 0.205 298 L C 2.467 179.306 176.870 -0.052 0.000 1.079 298 L CA 1.874 56.691 54.840 -0.038 0.000 0.752 298 L CB -1.417 40.683 42.059 0.068 0.000 0.906 298 L HN 0.375 nan 8.230 nan 0.000 0.436 299 A N -0.410 122.395 122.820 -0.026 0.000 1.917 299 A HA -0.207 4.114 4.320 0.001 0.000 0.219 299 A C 2.246 179.800 177.584 -0.051 0.000 1.182 299 A CA 2.017 54.036 52.037 -0.030 0.000 0.633 299 A CB -0.971 18.009 19.000 -0.032 0.000 0.819 299 A HN 0.450 nan 8.150 nan 0.000 0.448 300 L N -0.647 120.531 121.223 -0.075 0.000 2.156 300 L HA -0.061 4.280 4.340 0.001 0.000 0.208 300 L C 2.496 179.307 176.870 -0.099 0.000 1.095 300 L CA 2.061 56.856 54.840 -0.075 0.000 0.770 300 L CB -0.946 41.070 42.059 -0.073 0.000 0.914 300 L HN 0.589 nan 8.230 nan 0.000 0.439 301 R N -0.685 119.712 120.500 -0.172 0.000 2.075 301 R HA -0.174 4.167 4.340 0.001 0.000 0.232 301 R C 2.227 178.476 176.300 -0.085 0.000 1.126 301 R CA 1.269 57.273 56.100 -0.160 0.000 0.963 301 R CB -0.127 30.036 30.300 -0.228 0.000 0.858 301 R HN 0.182 nan 8.270 nan 0.000 0.435 302 L N 0.552 121.730 121.223 -0.075 0.000 2.017 302 L HA -0.027 4.314 4.340 0.001 0.000 0.208 302 L C 2.501 179.364 176.870 -0.011 0.000 1.073 302 L CA 2.116 56.922 54.840 -0.055 0.000 0.745 302 L CB -0.958 41.071 42.059 -0.051 0.000 0.894 302 L HN 0.330 nan 8.230 nan 0.000 0.432 303 A N -1.257 121.560 122.820 -0.005 0.000 1.902 303 A HA -0.167 4.154 4.320 0.001 0.000 0.217 303 A C 2.514 180.169 177.584 0.118 0.000 1.181 303 A CA 1.869 53.932 52.037 0.043 0.000 0.623 303 A CB -1.073 17.939 19.000 0.021 0.000 0.818 303 A HN 0.223 nan 8.150 nan 0.000 0.443 304 V N 0.815 120.763 119.914 0.056 0.000 2.358 304 V HA -0.198 3.923 4.120 0.001 0.000 0.246 304 V C 2.862 178.995 176.094 0.065 0.000 1.047 304 V CA 2.926 65.258 62.300 0.055 0.000 1.035 304 V CB -0.485 31.345 31.823 0.013 0.000 0.658 304 V HN 0.793 nan 8.190 nan 0.000 0.452 305 S N 0.711 116.440 115.700 0.048 0.000 2.368 305 S HA -0.069 4.402 4.470 0.001 0.000 0.224 305 S C 2.161 176.815 174.600 0.090 0.000 1.029 305 S CA 1.293 59.524 58.200 0.052 0.000 0.988 305 S CB -0.756 62.453 63.200 0.015 0.000 0.838 305 S HN 0.801 nan 8.310 nan 0.000 0.462 306 A N 2.369 125.270 122.820 0.135 0.000 1.908 306 A HA 0.220 4.540 4.320 0.001 0.000 0.218 306 A C 2.547 180.312 177.584 0.300 0.000 1.181 306 A CA 1.903 54.092 52.037 0.252 0.000 0.627 306 A CB -1.521 17.660 19.000 0.303 0.000 0.818 306 A HN 0.883 nan 8.150 nan 0.000 0.445 307 A N -1.268 121.715 122.820 0.271 0.000 1.972 307 A HA -0.157 4.164 4.320 0.001 0.000 0.219 307 A C 2.284 179.822 177.584 -0.076 0.000 1.169 307 A CA 1.631 53.660 52.037 -0.013 0.000 0.635 307 A CB -1.204 17.776 19.000 -0.033 0.000 0.810 307 A HN 0.595 nan 8.150 nan 0.000 0.446 308 C N -1.142 118.160 119.300 0.003 0.000 2.432 308 C HA 0.022 4.482 4.460 0.001 0.000 0.277 308 C C 3.031 177.969 174.990 -0.086 0.000 1.249 308 C CA 0.646 59.662 59.018 -0.003 0.000 1.725 308 C CB -1.542 26.244 27.740 0.076 0.000 2.028 308 C HN 0.702 nan 8.230 nan 0.000 0.477 309 G N 0.177 108.941 108.800 -0.061 0.000 2.491 309 G HA2 -0.247 3.714 3.960 0.001 0.000 0.218 309 G HA3 -0.247 3.714 3.960 0.001 0.000 0.218 309 G C 1.501 176.365 174.900 -0.060 0.000 1.180 309 G CA 1.101 46.152 45.100 -0.083 0.000 0.774 309 G HN 0.440 nan 8.290 nan 0.000 0.562 310 L N 1.258 122.421 121.223 -0.100 0.000 2.093 310 L HA 0.206 4.547 4.340 0.001 0.000 0.208 310 L C 3.138 179.792 176.870 -0.360 0.000 1.085 310 L CA 1.930 56.598 54.840 -0.288 0.000 0.755 310 L CB -0.687 41.047 42.059 -0.543 0.000 0.904 310 L HN 0.260 nan 8.230 nan 0.000 0.435 311 A N -1.527 121.138 122.820 -0.258 0.000 1.908 311 A HA -0.302 4.019 4.320 0.001 0.000 0.218 311 A C 2.408 179.970 177.584 -0.037 0.000 1.181 311 A CA 1.853 53.798 52.037 -0.152 0.000 0.627 311 A CB -1.088 17.856 19.000 -0.094 0.000 0.818 311 A HN 0.696 nan 8.150 nan 0.000 0.445 312 H N -0.193 118.794 119.070 -0.138 0.000 2.353 312 H HA -0.054 4.503 4.556 0.001 0.000 0.300 312 H C 1.964 177.273 175.328 -0.033 0.000 1.090 312 H CA 1.723 57.706 56.048 -0.109 0.000 1.327 312 H CB -0.123 29.431 29.762 -0.348 0.000 1.383 312 H HN 0.423 nan 8.280 nan 0.000 0.508 313 L N -0.220 120.967 121.223 -0.060 0.000 2.017 313 L HA -0.220 4.121 4.340 0.001 0.000 0.208 313 L C 2.671 179.605 176.870 0.107 0.000 1.073 313 L CA 1.482 56.323 54.840 0.002 0.000 0.745 313 L CB -0.638 41.496 42.059 0.126 0.000 0.894 313 L HN 0.456 nan 8.230 nan 0.000 0.432 314 H N -1.761 117.284 119.070 -0.043 0.000 2.395 314 H HA -0.014 4.543 4.556 0.001 0.000 0.299 314 H C 0.739 176.073 175.328 0.009 0.000 1.070 314 H CA 0.130 56.180 56.048 0.003 0.000 1.356 314 H CB 0.395 30.129 29.762 -0.046 0.000 1.401 314 H HN 0.037 nan 8.280 nan 0.000 0.524 315 V N 2.563 122.526 119.914 0.082 0.000 2.488 315 V HA 0.222 4.343 4.120 0.001 0.000 0.277 315 V C -0.132 175.943 176.094 -0.032 0.000 1.046 315 V CA -0.177 62.139 62.300 0.027 0.000 0.986 315 V CB 0.710 32.545 31.823 0.020 0.000 0.989 315 V HN 0.442 nan 8.190 nan 0.000 0.475 316 E N 5.417 125.597 120.200 -0.033 0.000 2.324 316 E HA 0.568 4.919 4.350 0.001 0.000 0.271 316 E C -0.156 176.417 176.600 -0.046 0.000 1.028 316 E CA 0.507 56.868 56.400 -0.066 0.000 0.890 316 E CB 0.917 30.568 29.700 -0.080 0.000 1.004 316 E HN 1.497 nan 8.360 nan 0.000 0.431 324 P HA 0.590 nan 4.420 nan 0.000 0.276 324 P C -0.186 177.012 177.300 -0.169 0.000 1.261 324 P CA -0.037 62.966 63.100 -0.162 0.000 0.800 324 P CB 1.030 32.618 31.700 -0.186 0.000 1.066 325 A N 1.218 123.904 122.820 -0.223 0.000 2.450 325 A HA 0.444 4.765 4.320 0.001 0.000 0.255 325 A C 0.174 177.719 177.584 -0.065 0.000 1.096 325 A CA -0.126 51.827 52.037 -0.141 0.000 0.778 325 A CB -0.821 18.063 19.000 -0.194 0.000 1.031 325 A HN 0.436 nan 8.150 nan 0.000 0.494 326 I N 1.654 122.304 120.570 0.134 0.000 2.498 326 I HA 0.545 4.716 4.170 0.001 0.000 0.290 326 I C 0.344 176.603 176.117 0.237 0.000 1.032 326 I CA -0.308 61.088 61.300 0.161 0.000 1.073 326 I CB 2.143 40.156 38.000 0.021 0.000 1.251 326 I HN 0.680 nan 8.210 nan 0.000 0.426 327 A N 4.222 127.150 122.820 0.179 0.000 2.317 327 A HA 0.400 4.721 4.320 0.001 0.000 0.327 327 A C 0.502 178.155 177.584 0.116 0.000 1.178 327 A CA -0.416 51.645 52.037 0.040 0.000 0.817 327 A CB 0.646 19.498 19.000 -0.246 0.000 1.189 327 A HN 0.897 nan 8.150 nan 0.000 0.489 328 H N 1.422 120.579 119.070 0.144 0.000 2.284 328 H HA -0.027 4.530 4.556 0.001 0.000 0.304 328 H C 0.801 176.197 175.328 0.114 0.000 1.069 328 H CA 2.130 58.266 56.048 0.147 0.000 1.327 328 H CB 0.122 30.040 29.762 0.259 0.000 1.387 328 H HN 0.923 nan 8.280 nan 0.000 0.498 329 R N -0.773 119.929 120.500 0.337 0.000 3.785 329 R HA -0.172 4.169 4.340 0.001 0.000 0.476 329 R C -0.575 175.920 176.300 0.325 0.000 0.905 329 R CA 1.198 57.454 56.100 0.261 0.000 1.412 329 R CB -1.259 29.100 30.300 0.098 0.000 2.077 329 R HN 0.340 nan 8.270 nan 0.000 0.504 330 D N -0.428 120.287 120.400 0.526 0.000 3.078 330 D HA 0.133 4.774 4.640 0.001 0.000 0.363 330 D C -1.255 175.180 176.300 0.225 0.000 1.391 330 D CA -0.365 53.858 54.000 0.372 0.000 0.754 330 D CB 0.057 41.023 40.800 0.276 0.000 1.238 330 D HN 0.070 nan 8.370 nan 0.000 0.500 331 F N 2.607 122.552 119.950 -0.007 0.000 2.472 331 F HA 0.342 4.870 4.527 0.001 0.000 0.364 331 F C 0.361 176.012 175.800 -0.248 0.000 1.090 331 F CA 0.219 58.051 58.000 -0.279 0.000 1.188 331 F CB 0.212 39.144 39.000 -0.115 0.000 1.105 331 F HN -0.001 nan 8.300 nan 0.000 0.536 332 K N 1.729 121.620 120.400 -0.847 0.000 2.578 332 K HA 0.334 4.655 4.320 0.001 0.000 0.287 332 K C 0.028 176.238 176.600 -0.650 0.000 1.010 332 K CA -0.260 55.482 56.287 -0.909 0.000 0.889 332 K CB 1.127 32.895 32.500 -1.221 0.000 1.514 332 K HN 0.365 nan 8.250 nan 0.000 0.424 333 S N 0.189 115.717 115.700 -0.287 0.000 2.423 333 S HA -0.104 4.367 4.470 0.001 0.000 0.231 333 S C 1.533 176.084 174.600 -0.082 0.000 1.014 333 S CA 0.527 58.674 58.200 -0.089 0.000 0.965 333 S CB -0.431 62.885 63.200 0.193 0.000 0.785 333 S HN 0.594 nan 8.310 nan 0.000 0.495 334 R N 1.374 121.803 120.500 -0.119 0.000 2.235 334 R HA 0.170 4.510 4.340 0.001 0.000 0.213 334 R C 0.491 176.693 176.300 -0.164 0.000 1.059 334 R CA 0.764 56.788 56.100 -0.127 0.000 0.997 334 R CB -0.257 29.924 30.300 -0.198 0.000 0.884 334 R HN 0.380 nan 8.270 nan 0.000 0.462 335 N N 0.092 118.646 118.700 -0.244 0.000 2.279 335 N HA 0.090 4.831 4.740 0.001 0.000 0.226 335 N C -1.031 174.344 175.510 -0.225 0.000 1.126 335 N CA 0.182 53.109 53.050 -0.206 0.000 0.846 335 N CB 1.256 39.629 38.487 -0.189 0.000 1.050 335 N HN -0.128 nan 8.380 nan 0.000 0.502 336 V N 1.494 121.274 119.914 -0.223 0.000 2.531 336 V HA 0.434 4.555 4.120 0.001 0.000 0.301 336 V C -0.040 175.995 176.094 -0.098 0.000 1.034 336 V CA -0.766 61.435 62.300 -0.166 0.000 0.865 336 V CB 2.296 33.988 31.823 -0.218 0.000 0.995 336 V HN -0.022 nan 8.190 nan 0.000 0.424 337 L N 4.394 125.569 121.223 -0.079 0.000 2.344 337 L HA 0.656 4.997 4.340 0.001 0.000 0.272 337 L C -0.407 176.351 176.870 -0.188 0.000 1.035 337 L CA -0.755 54.027 54.840 -0.096 0.000 0.807 337 L CB 1.991 44.024 42.059 -0.044 0.000 1.237 337 L HN 0.360 nan 8.230 nan 0.000 0.442 338 V N 2.141 121.929 119.914 -0.210 0.000 2.370 338 V HA 0.322 4.443 4.120 0.001 0.000 0.283 338 V C 0.106 176.044 176.094 -0.259 0.000 1.023 338 V CA -0.892 61.227 62.300 -0.301 0.000 0.857 338 V CB 1.278 32.783 31.823 -0.530 0.000 0.985 338 V HN 0.648 nan 8.190 nan 0.000 0.443 339 K N 2.282 122.497 120.400 -0.308 0.000 2.117 339 K HA 0.346 4.667 4.320 0.001 0.000 0.240 339 K C 1.339 177.887 176.600 -0.087 0.000 1.031 339 K CA -0.333 55.798 56.287 -0.259 0.000 0.909 339 K CB 0.516 32.861 32.500 -0.259 0.000 1.097 339 K HN 0.572 nan 8.250 nan 0.000 0.492 340 S N 1.235 116.897 115.700 -0.063 0.000 2.387 340 S HA -0.172 4.299 4.470 0.001 0.000 0.230 340 S C 1.162 175.769 174.600 0.011 0.000 1.035 340 S CA 1.926 60.093 58.200 -0.054 0.000 1.014 340 S CB -0.473 62.704 63.200 -0.038 0.000 0.836 340 S HN 0.679 nan 8.310 nan 0.000 0.466 341 N N 1.537 120.233 118.700 -0.007 0.000 2.421 341 N HA 0.236 4.977 4.740 0.001 0.000 0.201 341 N C 0.731 176.231 175.510 -0.017 0.000 1.198 341 N CA 0.687 53.738 53.050 0.002 0.000 0.838 341 N CB -0.978 37.508 38.487 -0.002 0.000 1.011 341 N HN 0.387 nan 8.380 nan 0.000 0.463 342 L N -3.282 117.917 121.223 -0.041 0.000 3.737 342 L HA -0.088 4.253 4.340 0.001 0.000 0.418 342 L C 0.547 177.335 176.870 -0.137 0.000 1.216 342 L CA 1.749 56.514 54.840 -0.126 0.000 0.915 342 L CB -3.160 38.859 42.059 -0.066 0.000 1.834 342 L HN 0.977 nan 8.230 nan 0.000 0.943 343 Q N -1.505 118.221 119.800 -0.123 0.000 2.301 343 Q HA 0.730 5.071 4.340 0.001 0.000 0.267 343 Q C 0.311 176.228 176.000 -0.138 0.000 1.035 343 Q CA 0.047 55.788 55.803 -0.103 0.000 0.856 343 Q CB 1.736 30.441 28.738 -0.056 0.000 1.337 343 Q HN 1.687 nan 8.270 nan 0.000 0.450 344 C N 0.980 120.222 119.300 -0.097 0.000 2.443 344 C HA 0.845 5.306 4.460 0.001 0.000 0.369 344 C C 0.811 175.766 174.990 -0.058 0.000 1.241 344 C CA -0.368 58.592 59.018 -0.095 0.000 2.413 344 C CB -0.118 27.601 27.740 -0.035 0.000 2.451 344 C HN 1.142 nan 8.230 nan 0.000 0.595 345 C N 1.224 120.484 119.300 -0.066 0.000 2.782 345 C HA 0.700 5.161 4.460 0.001 0.000 0.328 345 C C -0.699 174.322 174.990 0.052 0.000 1.145 345 C CA -0.939 58.088 59.018 0.016 0.000 1.358 345 C CB -0.747 27.008 27.740 0.025 0.000 1.841 345 C HN 0.818 nan 8.230 nan 0.000 0.477 346 I N 3.034 123.674 120.570 0.116 0.000 2.575 346 I HA 0.561 4.732 4.170 0.001 0.000 0.285 346 I C 0.853 177.080 176.117 0.183 0.000 1.085 346 I CA 0.423 61.811 61.300 0.146 0.000 1.403 346 I CB 1.087 39.234 38.000 0.244 0.000 1.409 346 I HN 1.044 nan 8.210 nan 0.000 0.557 347 A N 3.817 126.743 122.820 0.176 0.000 2.437 347 A HA 0.616 4.936 4.320 0.001 0.000 0.288 347 A C -0.581 177.164 177.584 0.268 0.000 1.201 347 A CA -0.403 51.759 52.037 0.209 0.000 0.795 347 A CB 1.231 20.313 19.000 0.136 0.000 1.359 347 A HN 0.766 nan 8.150 nan 0.000 0.435 348 D N -1.569 118.947 120.400 0.192 0.000 3.830 348 D HA -0.104 4.537 4.640 0.001 0.000 0.247 348 D C -0.634 175.629 176.300 -0.062 0.000 1.073 348 D CA 0.356 54.429 54.000 0.122 0.000 1.116 348 D CB -1.022 39.843 40.800 0.110 0.000 0.909 348 D HN 0.314 nan 8.370 nan 0.000 0.418 349 L N 2.019 123.174 121.223 -0.112 0.000 2.653 349 L HA 0.366 4.707 4.340 0.001 0.000 0.232 349 L C 2.503 179.248 176.870 -0.208 0.000 1.169 349 L CA 0.898 55.561 54.840 -0.295 0.000 0.951 349 L CB 0.166 41.997 42.059 -0.380 0.000 1.181 349 L HN 0.505 nan 8.230 nan 0.000 0.460 350 G N -0.641 108.115 108.800 -0.074 0.000 2.462 350 G HA2 -0.183 3.778 3.960 0.001 0.000 0.220 350 G HA3 -0.183 3.778 3.960 0.001 0.000 0.220 350 G C 1.334 176.221 174.900 -0.022 0.000 1.121 350 G CA 0.477 45.581 45.100 0.008 0.000 0.758 350 G HN 0.383 nan 8.290 nan 0.000 0.559 351 L N 0.403 121.587 121.223 -0.065 0.000 2.808 351 L HA 0.418 4.759 4.340 0.001 0.000 0.246 351 L C 1.467 178.270 176.870 -0.112 0.000 1.153 351 L CA -0.549 54.261 54.840 -0.052 0.000 0.956 351 L CB 0.275 42.337 42.059 0.005 0.000 1.270 351 L HN 0.214 nan 8.230 nan 0.000 0.528 352 A N 0.903 123.625 122.820 -0.164 0.000 2.483 352 A HA 0.378 4.699 4.320 0.001 0.000 0.238 352 A C -0.051 177.450 177.584 -0.139 0.000 1.070 352 A CA 0.010 51.951 52.037 -0.161 0.000 0.770 352 A CB 0.352 19.236 19.000 -0.193 0.000 1.008 352 A HN 0.111 nan 8.150 nan 0.000 0.497 353 V N 0.534 120.382 119.914 -0.110 0.000 2.735 353 V HA 0.795 4.916 4.120 0.001 0.000 0.310 353 V C -0.162 175.972 176.094 0.067 0.000 1.061 353 V CA -0.950 61.298 62.300 -0.086 0.000 0.913 353 V CB 1.499 33.174 31.823 -0.246 0.000 1.005 353 V HN 0.914 nan 8.190 nan 0.000 0.428 364 I N 0.240 120.800 120.570 -0.015 0.000 2.648 364 I HA 0.704 4.875 4.170 0.001 0.000 0.284 364 I C 1.290 177.383 176.117 -0.039 0.000 1.153 364 I CA 0.477 61.749 61.300 -0.046 0.000 1.426 364 I CB 0.621 38.618 38.000 -0.004 0.000 1.381 364 I HN 0.294 nan 8.210 nan 0.000 0.571 365 G N 2.627 111.393 108.800 -0.058 0.000 2.377 365 G HA2 0.502 4.462 3.960 0.001 0.000 0.299 365 G HA3 0.502 4.462 3.960 0.001 0.000 0.299 365 G C 0.462 175.364 174.900 0.003 0.000 1.150 365 G CA 0.232 45.318 45.100 -0.024 0.000 0.847 365 G HN 1.692 nan 8.290 nan 0.000 0.501 366 N N 1.493 120.213 118.700 0.034 0.000 3.127 366 N HA 0.110 4.851 4.740 0.001 0.000 0.317 366 N C 0.294 175.828 175.510 0.041 0.000 1.242 366 N CA -0.268 52.803 53.050 0.034 0.000 1.203 366 N CB -0.143 38.363 38.487 0.032 0.000 1.462 366 N HN 0.452 nan 8.380 nan 0.000 0.546 367 N N 0.840 119.563 118.700 0.039 0.000 2.417 367 N HA 0.377 5.117 4.740 0.001 0.000 0.274 367 N C -1.676 173.864 175.510 0.049 0.000 0.987 367 N CA -2.003 51.078 53.050 0.053 0.000 0.912 367 N CB 2.175 40.697 38.487 0.058 0.000 1.177 367 N HN 0.168 nan 8.380 nan 0.000 0.490 368 P HA 0.008 nan 4.420 nan 0.000 0.227 368 P C 0.327 177.661 177.300 0.056 0.000 1.161 368 P CA 0.498 63.624 63.100 0.044 0.000 0.788 368 P CB 0.057 31.779 31.700 0.037 0.000 0.822 369 R N 1.392 121.937 120.500 0.076 0.000 2.523 369 R HA 0.279 4.620 4.340 0.001 0.000 0.281 369 R C 0.658 177.013 176.300 0.092 0.000 0.969 369 R CA 0.535 56.691 56.100 0.093 0.000 1.093 369 R CB -1.611 28.759 30.300 0.117 0.000 0.917 369 R HN 0.238 nan 8.270 nan 0.000 0.408 370 V N 0.259 120.235 119.914 0.104 0.000 3.193 370 V HA 0.913 5.033 4.120 0.001 0.000 0.320 370 V C 1.090 177.276 176.094 0.154 0.000 1.112 370 V CA -0.670 61.706 62.300 0.127 0.000 1.026 370 V CB 1.607 33.512 31.823 0.137 0.000 1.128 370 V HN 1.231 nan 8.190 nan 0.000 0.452 371 G N 0.511 109.418 108.800 0.178 0.000 2.391 371 G HA2 0.304 4.265 3.960 0.001 0.000 0.234 371 G HA3 0.304 4.265 3.960 0.001 0.000 0.234 371 G C 0.244 175.268 174.900 0.206 0.000 1.284 371 G CA 0.163 45.383 45.100 0.200 0.000 0.873 371 G HN 1.006 nan 8.290 nan 0.000 0.549 372 T N 2.019 116.691 114.554 0.198 0.000 2.800 372 T HA 0.276 4.627 4.350 0.001 0.000 0.283 372 T C 1.908 176.769 174.700 0.269 0.000 0.999 372 T CA 0.666 62.894 62.100 0.213 0.000 1.176 372 T CB 0.586 69.560 68.868 0.176 0.000 0.973 372 T HN 0.827 nan 8.240 nan 0.000 0.519 373 K N 4.137 124.670 120.400 0.222 0.000 2.148 373 K HA -0.070 4.251 4.320 0.001 0.000 0.204 373 K C 2.146 178.821 176.600 0.124 0.000 1.050 373 K CA 1.563 57.949 56.287 0.165 0.000 0.942 373 K CB -0.559 32.027 32.500 0.144 0.000 0.724 373 K HN 0.659 nan 8.250 nan 0.000 0.446 374 R N -1.365 119.250 120.500 0.192 0.000 2.200 374 R HA -0.097 4.244 4.340 0.001 0.000 0.234 374 R C 0.943 177.297 176.300 0.089 0.000 1.127 374 R CA 1.671 57.837 56.100 0.110 0.000 0.989 374 R CB -0.215 30.169 30.300 0.139 0.000 0.869 374 R HN 0.684 nan 8.270 nan 0.000 0.459 375 Y N -0.977 119.458 120.300 0.224 0.000 2.467 375 Y HA 0.254 4.805 4.550 0.001 0.000 0.250 375 Y C 0.425 176.540 175.900 0.358 0.000 1.155 375 Y CA -0.559 57.746 58.100 0.342 0.000 1.249 375 Y CB 0.507 39.154 38.460 0.312 0.000 1.146 375 Y HN -0.095 nan 8.280 nan 0.000 0.524 376 M N 1.109 120.877 119.600 0.279 0.000 2.239 376 M HA 0.247 4.727 4.480 0.001 0.000 0.348 376 M C 0.621 176.819 176.300 -0.169 0.000 1.239 376 M CA -0.213 55.142 55.300 0.093 0.000 1.114 376 M CB 0.613 33.208 32.600 -0.009 0.000 1.641 376 M HN 0.218 nan 8.290 nan 0.000 0.453 377 A N 5.474 128.069 122.820 -0.375 0.000 2.346 377 A HA 0.294 4.615 4.320 0.001 0.000 0.252 377 A C -1.734 175.394 177.584 -0.761 0.000 1.089 377 A CA -1.237 50.167 52.037 -1.055 0.000 0.797 377 A CB -0.438 18.200 19.000 -0.603 0.000 1.047 377 A HN 0.601 nan 8.150 nan 0.000 0.494 378 P HA -0.214 nan 4.420 nan 0.000 0.215 378 P C 1.268 178.386 177.300 -0.304 0.000 1.157 378 P CA 1.751 64.547 63.100 -0.506 0.000 0.874 378 P CB -0.007 31.434 31.700 -0.432 0.000 0.790 379 E N -0.163 119.885 120.200 -0.253 0.000 2.265 379 E HA -0.093 4.258 4.350 0.001 0.000 0.196 379 E C 1.733 178.286 176.600 -0.079 0.000 0.996 379 E CA 1.155 57.478 56.400 -0.129 0.000 0.832 379 E CB -1.247 28.402 29.700 -0.085 0.000 0.756 379 E HN 0.126 nan 8.360 nan 0.000 0.491 380 V N 1.296 121.154 119.914 -0.094 0.000 2.535 380 V HA -0.126 3.994 4.120 0.001 0.000 0.246 380 V C 2.508 178.631 176.094 0.048 0.000 1.045 380 V CA 1.002 63.308 62.300 0.009 0.000 1.058 380 V CB -0.387 31.457 31.823 0.035 0.000 0.689 380 V HN 0.157 nan 8.190 nan 0.000 0.461 381 L N -0.163 120.970 121.223 -0.151 0.000 2.240 381 L HA -0.073 4.268 4.340 0.001 0.000 0.211 381 L C 2.152 178.970 176.870 -0.087 0.000 1.106 381 L CA 1.238 55.875 54.840 -0.339 0.000 0.793 381 L CB -0.460 41.274 42.059 -0.542 0.000 0.927 381 L HN 0.311 nan 8.230 nan 0.000 0.446 382 D N 0.520 120.882 120.400 -0.063 0.000 2.269 382 D HA -0.142 4.499 4.640 0.001 0.000 0.208 382 D C 0.632 176.963 176.300 0.052 0.000 0.963 382 D CA 0.431 54.422 54.000 -0.014 0.000 0.864 382 D CB 0.180 40.949 40.800 -0.051 0.000 0.936 382 D HN 0.217 nan 8.370 nan 0.000 0.505 383 E N -2.803 117.449 120.200 0.086 0.000 2.637 383 E HA -0.300 4.051 4.350 0.001 0.000 0.265 383 E C 0.772 177.392 176.600 0.033 0.000 1.073 383 E CA 0.633 57.082 56.400 0.081 0.000 0.778 383 E CB -1.638 28.118 29.700 0.092 0.000 1.362 383 E HN 0.507 nan 8.360 nan 0.000 0.413 384 Q N -0.054 119.752 119.800 0.009 0.000 2.282 384 Q HA 0.337 4.678 4.340 0.001 0.000 0.206 384 Q C 0.763 176.755 176.000 -0.013 0.000 0.878 384 Q CA 0.603 56.403 55.803 -0.005 0.000 0.944 384 Q CB 0.245 28.972 28.738 -0.018 0.000 1.100 384 Q HN 0.531 nan 8.270 nan 0.000 0.509 385 I N 1.597 122.157 120.570 -0.017 0.000 2.692 385 I HA 0.176 4.346 4.170 0.001 0.000 0.284 385 I C -0.217 175.867 176.117 -0.055 0.000 1.159 385 I CA -0.604 60.669 61.300 -0.045 0.000 1.423 385 I CB 1.051 39.010 38.000 -0.068 0.000 1.380 385 I HN 0.309 nan 8.210 nan 0.000 0.580 386 R N 5.146 125.600 120.500 -0.077 0.000 2.248 386 R HA 0.143 4.484 4.340 0.001 0.000 0.337 386 R C 1.013 177.236 176.300 -0.128 0.000 1.106 386 R CA 0.142 56.204 56.100 -0.063 0.000 0.959 386 R CB 0.061 30.343 30.300 -0.030 0.000 1.075 386 R HN 0.731 nan 8.270 nan 0.000 0.480 387 T N -2.417 112.106 114.554 -0.052 0.000 3.163 387 T HA -0.091 4.260 4.350 0.001 0.000 0.260 387 T C 0.654 175.426 174.700 0.121 0.000 1.156 387 T CA 0.614 62.729 62.100 0.024 0.000 1.072 387 T CB -0.170 68.775 68.868 0.129 0.000 0.937 387 T HN 0.550 nan 8.240 nan 0.000 0.528 388 D N -0.270 120.165 120.400 0.058 0.000 2.463 388 D HA 0.255 4.895 4.640 0.001 0.000 0.224 388 D C -0.221 176.121 176.300 0.070 0.000 1.174 388 D CA -0.794 53.258 54.000 0.086 0.000 0.829 388 D CB -0.752 40.083 40.800 0.057 0.000 0.993 388 D HN 0.364 nan 8.370 nan 0.000 0.497 389 C N 0.311 119.627 119.300 0.027 0.000 2.364 389 C HA 0.485 4.946 4.460 0.001 0.000 0.324 389 C C 1.052 176.048 174.990 0.009 0.000 1.234 389 C CA -0.994 58.030 59.018 0.010 0.000 1.417 389 C CB -0.698 27.021 27.740 -0.035 0.000 2.101 389 C HN 0.372 nan 8.230 nan 0.000 0.466 390 F N 3.404 123.325 119.950 -0.049 0.000 2.146 390 F HA -0.002 4.526 4.527 0.002 0.000 0.298 390 F C 2.092 177.769 175.800 -0.206 0.000 1.096 390 F CA 1.784 59.774 58.000 -0.016 0.000 1.275 390 F CB 0.061 39.025 39.000 -0.060 0.000 1.008 390 F HN 0.713 nan 8.300 nan 0.000 0.480 391 E N 0.291 120.235 120.200 -0.427 0.000 2.097 391 E HA -0.202 4.149 4.350 0.001 0.000 0.196 391 E C 2.396 178.271 176.600 -1.210 0.000 1.000 391 E CA 1.470 57.294 56.400 -0.961 0.000 0.804 391 E CB -0.699 28.405 29.700 -0.993 0.000 0.740 391 E HN 0.389 nan 8.360 nan 0.000 0.454 392 S N 0.550 115.863 115.700 -0.646 0.000 2.372 392 S HA -0.199 4.271 4.470 0.001 0.000 0.227 392 S C 1.913 176.335 174.600 -0.297 0.000 1.044 392 S CA 1.496 59.537 58.200 -0.265 0.000 1.050 392 S CB -0.508 62.506 63.200 -0.310 0.000 0.901 392 S HN 0.316 nan 8.310 nan 0.000 0.447 393 Y N 1.668 121.785 120.300 -0.305 0.000 2.224 393 Y HA -0.018 4.533 4.550 0.001 0.000 0.289 393 Y C 2.328 178.034 175.900 -0.324 0.000 1.146 393 Y CA 0.614 58.557 58.100 -0.260 0.000 1.182 393 Y CB -0.384 37.897 38.460 -0.298 0.000 0.983 393 Y HN 0.163 nan 8.280 nan 0.000 0.524 394 K N -0.984 119.100 120.400 -0.526 0.000 2.063 394 K HA -0.210 4.111 4.320 0.001 0.000 0.208 394 K C 1.787 178.344 176.600 -0.072 0.000 1.048 394 K CA 1.469 57.420 56.287 -0.561 0.000 0.928 394 K CB -0.382 31.546 32.500 -0.954 0.000 0.713 394 K HN 0.352 nan 8.250 nan 0.000 0.442 395 W N 0.996 122.277 121.300 -0.032 0.000 2.465 395 W HA -0.088 4.573 4.660 0.002 0.000 0.268 395 W C 2.331 178.938 176.519 0.146 0.000 1.242 395 W CA 1.562 58.943 57.345 0.061 0.000 1.248 395 W CB -1.088 28.387 29.460 0.026 0.000 1.118 395 W HN 0.257 nan 8.180 nan 0.000 0.587 396 T N -3.036 111.708 114.554 0.317 0.000 2.985 396 T HA -0.106 4.245 4.350 0.001 0.000 0.266 396 T C 1.319 176.250 174.700 0.385 0.000 1.076 396 T CA 1.311 63.602 62.100 0.317 0.000 1.135 396 T CB -0.258 68.751 68.868 0.236 0.000 0.890 396 T HN -0.193 nan 8.240 nan 0.000 0.480 397 D N 1.506 122.099 120.400 0.321 0.000 2.117 397 D HA -0.029 4.611 4.640 0.001 0.000 0.197 397 D C 2.091 178.540 176.300 0.247 0.000 0.987 397 D CA 0.719 54.892 54.000 0.289 0.000 0.829 397 D CB -0.199 40.775 40.800 0.291 0.000 0.961 397 D HN 0.315 nan 8.370 nan 0.000 0.460 398 I N 0.383 121.121 120.570 0.280 0.000 2.142 398 I HA -0.228 3.943 4.170 0.001 0.000 0.240 398 I C 2.432 178.775 176.117 0.375 0.000 1.078 398 I CA 0.756 62.197 61.300 0.234 0.000 1.343 398 I CB -1.262 36.886 38.000 0.246 0.000 1.046 398 I HN 0.312 nan 8.210 nan 0.000 0.405 399 W N 2.615 124.096 121.300 0.301 0.000 2.290 399 W HA -0.356 4.304 4.660 0.001 0.000 0.328 399 W C 2.580 179.394 176.519 0.491 0.000 1.272 399 W CA 2.954 60.545 57.345 0.410 0.000 1.262 399 W CB -0.482 29.179 29.460 0.335 0.000 1.151 399 W HN 0.186 nan 8.180 nan 0.000 0.473 400 A N -0.028 123.220 122.820 0.713 0.000 1.940 400 A HA -0.255 4.065 4.320 0.001 0.000 0.219 400 A C 1.944 179.900 177.584 0.621 0.000 1.176 400 A CA 1.777 54.237 52.037 0.704 0.000 0.631 400 A CB -1.560 17.879 19.000 0.731 0.000 0.814 400 A HN 0.467 nan 8.150 nan 0.000 0.446 401 F N 0.946 121.059 119.950 0.272 0.000 2.102 401 F HA -0.008 4.520 4.527 0.002 0.000 0.298 401 F C 2.360 178.252 175.800 0.153 0.000 1.105 401 F CA 1.536 59.610 58.000 0.124 0.000 1.239 401 F CB -0.650 38.209 39.000 -0.234 0.000 0.991 401 F HN 0.229 nan 8.300 nan 0.000 0.474 402 G N 0.899 109.842 108.800 0.239 0.000 2.469 402 G HA2 -0.274 3.687 3.960 0.001 0.000 0.219 402 G HA3 -0.274 3.687 3.960 0.001 0.000 0.219 402 G C 1.724 176.754 174.900 0.216 0.000 1.150 402 G CA 1.347 46.411 45.100 -0.059 0.000 0.763 402 G HN 0.441 nan 8.290 nan 0.000 0.561 403 L N 0.179 121.655 121.223 0.421 0.000 2.083 403 L HA -0.080 4.261 4.340 0.001 0.000 0.209 403 L C 2.968 180.044 176.870 0.344 0.000 1.083 403 L CA 0.425 55.462 54.840 0.328 0.000 0.752 403 L CB -0.556 41.571 42.059 0.114 0.000 0.899 403 L HN 0.097 nan 8.230 nan 0.000 0.433 404 V N 0.042 120.138 119.914 0.303 0.000 2.427 404 V HA -0.261 3.860 4.120 0.001 0.000 0.248 404 V C 2.438 178.557 176.094 0.042 0.000 1.051 404 V CA 1.414 63.830 62.300 0.194 0.000 1.048 404 V CB -0.357 31.533 31.823 0.111 0.000 0.666 404 V HN 0.343 nan 8.190 nan 0.000 0.456 405 L N -1.478 119.691 121.223 -0.090 0.000 2.012 405 L HA -0.233 4.108 4.340 0.001 0.000 0.210 405 L C 2.343 179.234 176.870 0.035 0.000 1.073 405 L CA 2.376 57.156 54.840 -0.101 0.000 0.748 405 L CB -0.578 41.397 42.059 -0.140 0.000 0.891 405 L HN 0.523 nan 8.230 nan 0.000 0.431 406 W N 1.541 122.820 121.300 -0.035 0.000 2.302 406 W HA -0.287 4.374 4.660 0.001 0.000 0.320 406 W C 2.477 178.979 176.519 -0.029 0.000 1.241 406 W CA 2.213 59.560 57.345 0.004 0.000 1.264 406 W CB -0.164 29.357 29.460 0.102 0.000 1.154 406 W HN 0.128 nan 8.180 nan 0.000 0.483 407 E N -0.225 120.097 120.200 0.204 0.000 2.118 407 E HA -0.266 4.085 4.350 0.001 0.000 0.195 407 E C 2.106 178.662 176.600 -0.073 0.000 0.992 407 E CA 1.893 58.317 56.400 0.040 0.000 0.804 407 E CB -0.527 29.346 29.700 0.288 0.000 0.741 407 E HN 0.417 nan 8.360 nan 0.000 0.458 408 I N 1.000 121.548 120.570 -0.038 0.000 2.202 408 I HA -0.243 3.928 4.170 0.001 0.000 0.242 408 I C 2.609 178.646 176.117 -0.133 0.000 1.091 408 I CA 0.873 62.139 61.300 -0.057 0.000 1.368 408 I CB -0.365 37.608 38.000 -0.044 0.000 1.058 408 I HN 0.075 nan 8.210 nan 0.000 0.410 409 A N 0.974 123.684 122.820 -0.182 0.000 1.883 409 A HA -0.277 4.044 4.320 0.001 0.000 0.217 409 A C 2.430 179.829 177.584 -0.308 0.000 1.186 409 A CA 2.024 53.931 52.037 -0.217 0.000 0.624 409 A CB -0.762 18.112 19.000 -0.210 0.000 0.822 409 A HN 0.375 nan 8.150 nan 0.000 0.444 410 R N -1.091 119.098 120.500 -0.519 0.000 2.139 410 R HA -0.144 4.197 4.340 0.001 0.000 0.243 410 R C 1.838 177.935 176.300 -0.338 0.000 1.145 410 R CA 1.821 57.581 56.100 -0.567 0.000 0.976 410 R CB -0.126 29.613 30.300 -0.936 0.000 0.866 410 R HN 0.297 nan 8.270 nan 0.000 0.449 411 R N -0.164 120.184 120.500 -0.254 0.000 2.359 411 R HA 0.143 4.484 4.340 0.001 0.000 0.231 411 R C -0.703 175.518 176.300 -0.131 0.000 0.913 411 R CA 0.297 56.298 56.100 -0.164 0.000 1.075 411 R CB 0.421 30.658 30.300 -0.105 0.000 1.087 411 R HN 0.004 nan 8.270 nan 0.000 0.515 412 T N 0.917 115.391 114.554 -0.134 0.000 2.767 412 T HA 0.394 4.745 4.350 0.001 0.000 0.288 412 T C 0.165 174.813 174.700 -0.088 0.000 0.963 412 T CA -0.415 61.627 62.100 -0.096 0.000 1.019 412 T CB 0.803 69.618 68.868 -0.088 0.000 0.923 412 T HN 0.046 nan 8.240 nan 0.000 0.468 413 I N 3.309 123.839 120.570 -0.067 0.000 2.519 413 I HA 0.474 4.645 4.170 0.001 0.000 0.287 413 I C 1.017 177.107 176.117 -0.045 0.000 1.047 413 I CA -0.076 61.189 61.300 -0.058 0.000 1.381 413 I CB 0.560 38.529 38.000 -0.050 0.000 1.417 413 I HN 0.536 nan 8.210 nan 0.000 0.540 414 V N 4.380 124.268 119.914 -0.043 0.000 5.043 414 V HA 0.235 4.356 4.120 0.001 0.000 0.147 414 V C 0.600 176.677 176.094 -0.028 0.000 0.943 414 V CA -0.091 62.189 62.300 -0.033 0.000 1.408 414 V CB -0.089 31.713 31.823 -0.035 0.000 2.221 414 V HN 0.657 nan 8.190 nan 0.000 0.440 415 N N 1.218 119.901 118.700 -0.028 0.000 2.758 415 N HA 0.445 5.186 4.740 0.001 0.000 0.293 415 N C 0.715 176.209 175.510 -0.026 0.000 1.273 415 N CA 0.793 53.829 53.050 -0.023 0.000 1.022 415 N CB 0.223 38.698 38.487 -0.020 0.000 1.334 415 N HN 1.196 nan 8.380 nan 0.000 0.519 416 G N 0.108 108.891 108.800 -0.029 0.000 2.249 416 G HA2 -0.266 3.695 3.960 0.001 0.000 0.273 416 G HA3 -0.266 3.695 3.960 0.001 0.000 0.273 416 G C -0.249 174.630 174.900 -0.035 0.000 1.036 416 G CA -0.037 45.044 45.100 -0.032 0.000 0.824 416 G HN 0.312 nan 8.290 nan 0.000 0.504 417 I N -0.368 120.178 120.570 -0.040 0.000 2.466 417 I HA 0.794 4.965 4.170 0.001 0.000 0.289 417 I C -0.336 175.745 176.117 -0.059 0.000 1.026 417 I CA -1.849 59.424 61.300 -0.045 0.000 1.078 417 I CB 2.119 40.096 38.000 -0.038 0.000 1.249 417 I HN 0.342 nan 8.210 nan 0.000 0.429 418 V N 6.989 126.862 119.914 -0.069 0.000 2.851 418 V HA 0.379 4.500 4.120 0.001 0.000 0.290 418 V C -0.802 175.231 176.094 -0.101 0.000 1.330 418 V CA -0.516 61.729 62.300 -0.091 0.000 0.944 418 V CB 1.945 33.713 31.823 -0.091 0.000 1.090 418 V HN 0.704 nan 8.190 nan 0.000 0.436 419 E N 3.094 123.215 120.200 -0.131 0.000 2.373 419 E HA 0.351 4.702 4.350 0.001 0.000 0.263 419 E C 0.312 176.822 176.600 -0.149 0.000 1.073 419 E CA 0.559 56.873 56.400 -0.143 0.000 0.894 419 E CB 1.029 30.610 29.700 -0.197 0.000 1.008 419 E HN 0.974 nan 8.360 nan 0.000 0.420 420 D N 1.286 121.607 120.400 -0.131 0.000 2.382 420 D HA 0.035 4.676 4.640 0.001 0.000 0.240 420 D C -0.160 176.050 176.300 -0.151 0.000 1.146 420 D CA -0.101 53.834 54.000 -0.109 0.000 0.897 420 D CB 0.171 40.925 40.800 -0.078 0.000 1.197 420 D HN 0.415 nan 8.370 nan 0.000 0.432 421 Y N 0.523 120.698 120.300 -0.208 0.000 2.712 421 Y HA 0.404 4.954 4.550 0.001 0.000 0.333 421 Y C 0.771 176.537 175.900 -0.224 0.000 1.225 421 Y CA 0.994 58.955 58.100 -0.232 0.000 1.499 421 Y CB 0.110 38.425 38.460 -0.241 0.000 1.288 421 Y HN 0.845 nan 8.280 nan 0.000 0.575 422 R N 6.546 126.381 120.500 -1.108 0.000 2.698 422 R HA 0.599 4.940 4.340 0.001 0.000 0.275 422 R C -3.241 172.551 176.300 -0.846 0.000 1.001 422 R CA -1.732 53.853 56.100 -0.858 0.000 0.896 422 R CB 0.492 30.172 30.300 -1.033 0.000 1.218 422 R HN 0.595 nan 8.270 nan 0.000 0.462 423 P HA 0.329 nan 4.420 nan 0.000 0.274 423 P C -2.683 174.693 177.300 0.127 0.000 1.246 423 P CA -1.645 61.504 63.100 0.081 0.000 0.795 423 P CB 0.169 32.040 31.700 0.284 0.000 1.006 424 P HA 0.059 nan 4.420 nan 0.000 0.266 424 P C -0.266 176.855 177.300 -0.299 0.000 1.195 424 P CA 0.454 63.219 63.100 -0.559 0.000 0.768 424 P CB -0.354 30.976 31.700 -0.617 0.000 0.838 425 F N -0.249 119.459 119.950 -0.405 0.000 2.953 425 F HA -0.277 4.251 4.527 0.001 0.000 0.292 425 F C 1.438 177.147 175.800 -0.151 0.000 0.747 425 F CA 0.830 58.660 58.000 -0.284 0.000 1.222 425 F CB -3.110 35.736 39.000 -0.255 0.000 1.457 425 F HN 0.458 nan 8.300 nan 0.000 0.383 426 Y N 0.850 121.130 120.300 -0.034 0.000 2.298 426 Y HA -0.194 4.357 4.550 0.001 0.000 0.287 426 Y C 1.897 177.814 175.900 0.027 0.000 1.164 426 Y CA 1.509 59.624 58.100 0.024 0.000 1.229 426 Y CB -0.567 37.913 38.460 0.034 0.000 0.977 426 Y HN 0.324 nan 8.280 nan 0.000 0.538 427 D N 0.765 120.680 120.400 -0.807 0.000 2.350 427 D HA -0.057 4.584 4.640 0.001 0.000 0.213 427 D C 1.365 177.505 176.300 -0.266 0.000 1.031 427 D CA 1.029 54.643 54.000 -0.643 0.000 0.861 427 D CB -0.335 39.984 40.800 -0.801 0.000 0.926 427 D HN 0.508 nan 8.370 nan 0.000 0.520 428 V N -2.423 117.397 119.914 -0.157 0.000 3.485 428 V HA 0.320 4.441 4.120 0.001 0.000 0.280 428 V C 0.437 176.498 176.094 -0.055 0.000 1.495 428 V CA 0.171 62.422 62.300 -0.081 0.000 1.018 428 V CB 0.216 32.008 31.823 -0.051 0.000 0.818 428 V HN 0.099 nan 8.190 nan 0.000 0.436 429 V N -2.247 117.651 119.914 -0.027 0.000 2.925 429 V HA 0.808 4.929 4.120 0.001 0.000 0.311 429 V C -2.579 173.528 176.094 0.022 0.000 1.104 429 V CA -1.790 60.499 62.300 -0.018 0.000 0.954 429 V CB 1.576 33.374 31.823 -0.042 0.000 1.022 429 V HN 0.142 nan 8.190 nan 0.000 0.427 430 P HA 0.308 nan 4.420 nan 0.000 0.282 430 P C 1.140 178.481 177.300 0.069 0.000 1.286 430 P CA 0.704 63.831 63.100 0.044 0.000 0.777 430 P CB 0.289 32.009 31.700 0.034 0.000 1.184 431 N N 0.607 119.354 118.700 0.078 0.000 2.051 431 N HA -0.213 4.527 4.740 0.001 0.000 0.199 431 N C 0.527 176.094 175.510 0.095 0.000 1.045 431 N CA 2.272 55.379 53.050 0.095 0.000 0.884 431 N CB -1.486 37.051 38.487 0.083 0.000 1.082 431 N HN 0.564 nan 8.380 nan 0.000 0.495 432 D N 1.006 121.453 120.400 0.078 0.000 2.518 432 D HA 0.303 4.944 4.640 0.001 0.000 0.230 432 D C -2.386 173.956 176.300 0.070 0.000 1.138 432 D CA -1.349 52.698 54.000 0.080 0.000 0.964 432 D CB 0.947 41.789 40.800 0.071 0.000 1.011 432 D HN 0.462 nan 8.370 nan 0.000 0.517 433 P HA 0.010 nan 4.420 nan 0.000 0.265 433 P C 0.234 177.564 177.300 0.050 0.000 1.222 433 P CA -0.212 62.911 63.100 0.038 0.000 0.767 433 P CB 0.562 32.267 31.700 0.009 0.000 0.801 434 S N 2.802 118.532 115.700 0.051 0.000 2.580 434 S HA 0.006 4.477 4.470 0.001 0.000 0.261 434 S C 1.011 175.667 174.600 0.092 0.000 1.366 434 S CA -0.398 57.853 58.200 0.085 0.000 0.996 434 S CB 0.019 63.264 63.200 0.074 0.000 0.902 434 S HN 0.379 nan 8.310 nan 0.000 0.566 435 F N 1.811 121.757 119.950 -0.007 0.000 2.186 435 F HA 0.038 4.566 4.527 0.001 0.000 0.299 435 F C 2.827 178.603 175.800 -0.039 0.000 1.090 435 F CA 2.058 60.047 58.000 -0.019 0.000 1.307 435 F CB -1.016 37.980 39.000 -0.006 0.000 1.019 435 F HN 0.843 nan 8.300 nan 0.000 0.489 436 E N -0.055 120.230 120.200 0.141 0.000 2.107 436 E HA -0.174 4.177 4.350 0.001 0.000 0.191 436 E C 1.762 178.331 176.600 -0.051 0.000 0.982 436 E CA 1.524 57.952 56.400 0.048 0.000 0.809 436 E CB -1.024 28.718 29.700 0.068 0.000 0.756 436 E HN 0.450 nan 8.360 nan 0.000 0.459 437 D N 0.000 120.370 120.400 -0.051 0.000 2.123 437 D HA -0.141 4.500 4.640 0.001 0.000 0.196 437 D C 1.998 178.195 176.300 -0.172 0.000 0.992 437 D CA 1.485 55.432 54.000 -0.088 0.000 0.833 437 D CB -0.114 40.649 40.800 -0.062 0.000 0.954 437 D HN 0.300 nan 8.370 nan 0.000 0.455 438 M N 0.388 119.849 119.600 -0.231 0.000 2.156 438 M HA -0.055 4.426 4.480 0.001 0.000 0.264 438 M C 2.126 178.206 176.300 -0.367 0.000 1.067 438 M CA 0.846 55.932 55.300 -0.356 0.000 1.131 438 M CB -0.852 31.517 32.600 -0.385 0.000 1.368 438 M HN -0.047 nan 8.290 nan 0.000 0.416 439 K N 0.844 121.030 120.400 -0.358 0.000 2.044 439 K HA -0.243 4.077 4.320 0.001 0.000 0.210 439 K C 2.136 178.617 176.600 -0.199 0.000 1.049 439 K CA 1.921 58.031 56.287 -0.294 0.000 0.927 439 K CB -0.086 32.282 32.500 -0.219 0.000 0.713 439 K HN 0.205 nan 8.250 nan 0.000 0.443 440 K N 0.108 120.413 120.400 -0.159 0.000 2.026 440 K HA -0.122 4.199 4.320 0.001 0.000 0.208 440 K C 1.857 178.376 176.600 -0.135 0.000 1.048 440 K CA 1.544 57.760 56.287 -0.118 0.000 0.929 440 K CB 0.023 32.469 32.500 -0.090 0.000 0.713 440 K HN 0.034 nan 8.250 nan 0.000 0.439 441 V N 0.549 120.351 119.914 -0.187 0.000 2.323 441 V HA -0.174 3.947 4.120 0.001 0.000 0.244 441 V C 2.237 178.210 176.094 -0.201 0.000 1.041 441 V CA 1.402 63.581 62.300 -0.201 0.000 1.025 441 V CB 0.184 31.826 31.823 -0.301 0.000 0.656 441 V HN 0.187 nan 8.190 nan 0.000 0.451 442 V N -1.567 118.182 119.914 -0.275 0.000 2.599 442 V HA -0.129 3.992 4.120 0.001 0.000 0.245 442 V C 2.211 178.218 176.094 -0.144 0.000 1.046 442 V CA 1.735 63.907 62.300 -0.212 0.000 1.065 442 V CB 0.024 31.661 31.823 -0.309 0.000 0.703 442 V HN 0.611 nan 8.190 nan 0.000 0.464 443 C N -1.284 117.919 119.300 -0.162 0.000 2.543 443 C HA 0.121 4.582 4.460 0.001 0.000 0.289 443 C C 2.634 177.576 174.990 -0.080 0.000 1.368 443 C CA 0.159 59.104 59.018 -0.122 0.000 1.778 443 C CB -0.178 27.480 27.740 -0.136 0.000 2.155 443 C HN 0.345 nan 8.230 nan 0.000 0.529 444 V N 1.849 121.714 119.914 -0.081 0.000 2.270 444 V HA -0.153 3.968 4.120 0.001 0.000 0.245 444 V C 1.758 177.825 176.094 -0.045 0.000 1.043 444 V CA 2.232 64.498 62.300 -0.056 0.000 1.014 444 V CB -0.666 31.124 31.823 -0.055 0.000 0.645 444 V HN 0.467 nan 8.190 nan 0.000 0.447 445 D N -1.021 119.348 120.400 -0.053 0.000 2.355 445 D HA 0.007 4.648 4.640 0.001 0.000 0.218 445 D C 1.382 177.670 176.300 -0.020 0.000 1.004 445 D CA 0.264 54.242 54.000 -0.037 0.000 0.880 445 D CB -0.137 40.636 40.800 -0.045 0.000 0.911 445 D HN 0.498 nan 8.370 nan 0.000 0.528 446 Q N -0.853 118.936 119.800 -0.019 0.000 2.457 446 Q HA -0.258 4.083 4.340 0.001 0.000 0.283 446 Q C -0.033 175.991 176.000 0.039 0.000 1.234 446 Q CA 0.723 56.535 55.803 0.015 0.000 0.877 446 Q CB -1.631 27.120 28.738 0.021 0.000 1.250 446 Q HN 0.485 nan 8.270 nan 0.000 0.481 447 Q N -0.254 119.566 119.800 0.034 0.000 2.259 447 Q HA 0.601 4.942 4.340 0.001 0.000 0.246 447 Q C 0.140 176.206 176.000 0.110 0.000 0.920 447 Q CA 0.386 56.222 55.803 0.056 0.000 0.895 447 Q CB 1.288 30.059 28.738 0.056 0.000 1.220 447 Q HN 0.476 nan 8.270 nan 0.000 0.439 448 T N -0.308 114.210 114.554 -0.060 0.000 2.906 448 T HA 0.759 5.110 4.350 0.001 0.000 0.295 448 T C -2.622 171.670 174.700 -0.681 0.000 1.061 448 T CA -1.870 59.971 62.100 -0.431 0.000 1.000 448 T CB 1.381 69.971 68.868 -0.463 0.000 1.103 448 T HN 0.532 nan 8.240 nan 0.000 0.486 449 P HA 0.334 nan 4.420 nan 0.000 0.268 449 P C 0.027 177.033 177.300 -0.490 0.000 1.208 449 P CA 0.068 62.449 63.100 -1.198 0.000 0.777 449 P CB -0.153 30.342 31.700 -2.007 0.000 0.875 450 T N 0.435 114.905 114.554 -0.141 0.000 2.761 450 T HA 0.520 4.870 4.350 0.001 0.000 0.296 450 T C 0.557 175.520 174.700 0.439 0.000 0.934 450 T CA -0.517 61.674 62.100 0.153 0.000 1.091 450 T CB -0.507 68.443 68.868 0.138 0.000 0.896 450 T HN 0.472 nan 8.240 nan 0.000 0.515 451 I N 3.683 124.451 120.570 0.330 0.000 2.517 451 I HA 0.516 4.687 4.170 0.001 0.000 0.285 451 I C -1.643 174.566 176.117 0.153 0.000 1.106 451 I CA -2.396 59.077 61.300 0.288 0.000 1.402 451 I CB -0.425 37.683 38.000 0.179 0.000 1.399 451 I HN 0.694 nan 8.210 nan 0.000 0.535 452 P HA 0.126 nan 4.420 nan 0.000 0.259 452 P C 0.780 178.088 177.300 0.014 0.000 1.163 452 P CA 1.100 64.203 63.100 0.004 0.000 0.760 452 P CB -0.009 31.644 31.700 -0.078 0.000 0.762 453 N N 3.076 121.787 118.700 0.018 0.000 2.441 453 N HA -0.022 4.719 4.740 0.001 0.000 0.225 453 N C 1.158 176.669 175.510 0.001 0.000 1.208 453 N CA 0.030 53.089 53.050 0.016 0.000 0.847 453 N CB -0.565 37.935 38.487 0.022 0.000 1.121 453 N HN 0.535 nan 8.380 nan 0.000 0.479 454 R N -1.628 118.866 120.500 -0.011 0.000 2.635 454 R HA 0.206 4.547 4.340 0.001 0.000 0.241 454 R C 1.886 178.172 176.300 -0.025 0.000 0.941 454 R CA 1.062 57.151 56.100 -0.019 0.000 1.014 454 R CB -0.587 29.696 30.300 -0.028 0.000 1.517 454 R HN 0.260 nan 8.270 nan 0.000 0.594 455 L N 0.814 122.019 121.223 -0.030 0.000 2.044 455 L HA 0.341 4.682 4.340 0.001 0.000 0.205 455 L C 2.535 179.393 176.870 -0.020 0.000 1.075 455 L CA 2.176 56.997 54.840 -0.031 0.000 0.747 455 L CB -1.772 40.262 42.059 -0.043 0.000 0.903 455 L HN 0.353 nan 8.230 nan 0.000 0.435 456 A N -0.903 121.910 122.820 -0.012 0.000 2.248 456 A HA 0.385 4.705 4.320 0.001 0.000 0.210 456 A C 2.315 179.897 177.584 -0.003 0.000 1.174 456 A CA 1.370 53.404 52.037 -0.006 0.000 0.750 456 A CB -0.708 18.294 19.000 0.003 0.000 0.780 456 A HN 1.318 nan 8.150 nan 0.000 0.478 457 A N -1.237 121.580 122.820 -0.006 0.000 2.197 457 A HA 0.462 4.783 4.320 0.001 0.000 0.210 457 A C 1.067 178.648 177.584 -0.006 0.000 1.180 457 A CA 0.950 52.985 52.037 -0.004 0.000 0.846 457 A CB -0.474 18.524 19.000 -0.004 0.000 0.884 457 A HN 0.581 nan 8.150 nan 0.000 0.487 458 D N 0.374 120.769 120.400 -0.008 0.000 2.432 458 D HA 0.475 5.116 4.640 0.001 0.000 0.258 458 D C -1.542 174.755 176.300 -0.006 0.000 1.146 458 D CA -0.758 53.237 54.000 -0.008 0.000 1.015 458 D CB 0.118 40.912 40.800 -0.010 0.000 1.107 458 D HN 0.128 nan 8.370 nan 0.000 0.529 459 P HA 0.123 nan 4.420 nan 0.000 0.245 459 P C 1.027 178.326 177.300 -0.001 0.000 1.199 459 P CA 0.323 63.422 63.100 -0.002 0.000 0.807 459 P CB 0.756 32.456 31.700 -0.000 0.000 1.002 460 V N 0.124 120.037 119.914 -0.001 0.000 2.602 460 V HA 0.022 4.143 4.120 0.001 0.000 0.235 460 V C 2.571 178.661 176.094 -0.006 0.000 1.087 460 V CA 0.549 62.849 62.300 0.001 0.000 1.117 460 V CB -0.912 30.915 31.823 0.007 0.000 0.820 460 V HN -0.048 nan 8.190 nan 0.000 0.490 461 L N 0.213 121.430 121.223 -0.011 0.000 2.093 461 L HA -0.146 4.195 4.340 0.001 0.000 0.208 461 L C 2.711 179.567 176.870 -0.024 0.000 1.085 461 L CA 1.780 56.607 54.840 -0.020 0.000 0.755 461 L CB -0.309 41.734 42.059 -0.027 0.000 0.904 461 L HN 0.508 nan 8.230 nan 0.000 0.435 462 S N -0.078 115.611 115.700 -0.019 0.000 2.421 462 S HA -0.248 4.223 4.470 0.001 0.000 0.239 462 S C 1.891 176.477 174.600 -0.023 0.000 1.054 462 S CA 1.655 59.844 58.200 -0.018 0.000 1.035 462 S CB -0.522 62.672 63.200 -0.011 0.000 0.840 462 S HN 0.659 nan 8.310 nan 0.000 0.475 463 G N 1.084 109.870 108.800 -0.022 0.000 2.408 463 G HA2 -0.010 3.951 3.960 0.001 0.000 0.217 463 G HA3 -0.010 3.951 3.960 0.001 0.000 0.217 463 G C 1.806 176.679 174.900 -0.045 0.000 1.150 463 G CA 1.227 46.311 45.100 -0.027 0.000 0.776 463 G HN 0.848 nan 8.290 nan 0.000 0.542 464 L N 0.751 121.946 121.223 -0.046 0.000 2.043 464 L HA 0.295 4.636 4.340 0.001 0.000 0.212 464 L C 3.225 180.036 176.870 -0.099 0.000 1.075 464 L CA 2.787 57.588 54.840 -0.064 0.000 0.752 464 L CB -1.669 40.357 42.059 -0.056 0.000 0.891 464 L HN 0.510 nan 8.230 nan 0.000 0.432 465 A N -1.422 121.353 122.820 -0.075 0.000 1.883 465 A HA -0.272 4.049 4.320 0.001 0.000 0.217 465 A C 2.336 179.850 177.584 -0.116 0.000 1.186 465 A CA 2.041 54.032 52.037 -0.076 0.000 0.624 465 A CB -0.564 18.419 19.000 -0.029 0.000 0.822 465 A HN 0.750 nan 8.150 nan 0.000 0.444 466 Q N -0.626 119.120 119.800 -0.089 0.000 2.084 466 Q HA -0.051 4.290 4.340 0.001 0.000 0.202 466 Q C 1.994 177.895 176.000 -0.166 0.000 0.978 466 Q CA 2.007 57.754 55.803 -0.093 0.000 0.844 466 Q CB -0.401 28.310 28.738 -0.046 0.000 0.898 466 Q HN 0.674 nan 8.270 nan 0.000 0.426 467 M N -1.110 118.391 119.600 -0.165 0.000 2.175 467 M HA -0.143 4.338 4.480 0.001 0.000 0.264 467 M C 2.074 178.157 176.300 -0.362 0.000 1.063 467 M CA 1.302 56.482 55.300 -0.200 0.000 1.119 467 M CB -0.109 32.421 32.600 -0.118 0.000 1.377 467 M HN 0.325 nan 8.290 nan 0.000 0.415 468 M N -0.914 118.407 119.600 -0.465 0.000 2.065 468 M HA -0.280 4.201 4.480 0.001 0.000 0.259 468 M C 2.232 177.811 176.300 -1.202 0.000 1.069 468 M CA 1.831 56.559 55.300 -0.954 0.000 1.110 468 M CB -0.436 31.637 32.600 -0.879 0.000 1.328 468 M HN 0.167 nan 8.290 nan 0.000 0.405 469 R N 0.131 120.236 120.500 -0.657 0.000 2.117 469 R HA -0.170 4.171 4.340 0.001 0.000 0.243 469 R C 1.557 177.393 176.300 -0.774 0.000 1.143 469 R CA 1.517 57.345 56.100 -0.453 0.000 0.968 469 R CB -0.115 30.067 30.300 -0.197 0.000 0.863 469 R HN 0.505 nan 8.270 nan 0.000 0.444 470 E N -1.176 118.598 120.200 -0.711 0.000 2.478 470 E HA -0.064 4.287 4.350 0.001 0.000 0.194 470 E C 1.419 177.746 176.600 -0.455 0.000 1.045 470 E CA 0.146 56.101 56.400 -0.741 0.000 0.868 470 E CB 0.302 29.822 29.700 -0.302 0.000 0.885 470 E HN 0.388 nan 8.360 nan 0.000 0.505 471 C N 0.038 119.054 119.300 -0.474 0.000 2.563 471 C HA 0.036 4.497 4.460 0.001 0.000 0.268 471 C C 1.108 176.095 174.990 -0.005 0.000 1.365 471 C CA -0.354 58.511 59.018 -0.256 0.000 1.754 471 C CB -0.594 26.922 27.740 -0.374 0.000 1.932 471 C HN 0.570 nan 8.230 nan 0.000 0.536 472 W N -0.686 120.483 121.300 -0.219 0.000 3.102 472 W HA 0.382 5.043 4.660 0.002 0.000 0.401 472 W C -0.055 176.583 176.519 0.198 0.000 1.070 472 W CA -1.353 55.927 57.345 -0.107 0.000 1.921 472 W CB -1.281 27.950 29.460 -0.382 0.000 1.118 472 W HN 0.224 nan 8.180 nan 0.000 0.647 473 Y N 2.638 123.141 120.300 0.338 0.000 2.620 473 Y HA 0.046 4.597 4.550 0.001 0.000 0.330 473 Y C -0.832 175.204 175.900 0.227 0.000 1.186 473 Y CA -2.131 56.098 58.100 0.215 0.000 1.467 473 Y CB -0.350 38.160 38.460 0.083 0.000 1.262 473 Y HN -0.149 nan 8.280 nan 0.000 0.550 474 P HA -0.161 nan 4.420 nan 0.000 0.216 474 P C 0.102 177.437 177.300 0.059 0.000 1.150 474 P CA 1.374 64.574 63.100 0.168 0.000 0.837 474 P CB 0.195 31.960 31.700 0.108 0.000 0.786 475 N N -0.176 118.541 118.700 0.028 0.000 2.402 475 N HA 0.050 4.791 4.740 0.001 0.000 0.252 475 N C -1.766 173.654 175.510 -0.150 0.000 1.118 475 N CA -1.981 51.023 53.050 -0.076 0.000 0.945 475 N CB 0.207 38.629 38.487 -0.108 0.000 1.147 475 N HN -0.117 nan 8.380 nan 0.000 0.495 476 P HA -0.153 nan 4.420 nan 0.000 0.216 476 P C 0.765 177.385 177.300 -1.134 0.000 1.150 476 P CA 1.358 64.211 63.100 -0.413 0.000 0.843 476 P CB 0.087 31.649 31.700 -0.230 0.000 0.787 477 S N -1.141 113.813 115.700 -1.243 0.000 2.522 477 S HA 0.094 4.565 4.470 0.001 0.000 0.227 477 S C 1.903 176.184 174.600 -0.533 0.000 0.986 477 S CA 0.693 58.084 58.200 -1.349 0.000 0.929 477 S CB -0.936 61.772 63.200 -0.820 0.000 0.769 477 S HN 0.112 nan 8.310 nan 0.000 0.529 478 A N 1.416 124.043 122.820 -0.322 0.000 2.167 478 A HA 0.207 4.528 4.320 0.001 0.000 0.214 478 A C 1.238 178.872 177.584 0.083 0.000 1.151 478 A CA -0.119 51.872 52.037 -0.077 0.000 0.735 478 A CB -0.175 18.790 19.000 -0.058 0.000 0.802 478 A HN 0.460 nan 8.150 nan 0.000 0.467 479 R N -0.442 120.050 120.500 -0.012 0.000 2.582 479 R HA 0.448 4.788 4.340 0.001 0.000 0.271 479 R C -0.393 175.970 176.300 0.105 0.000 1.078 479 R CA -0.494 55.655 56.100 0.082 0.000 1.127 479 R CB 0.440 30.799 30.300 0.098 0.000 1.038 479 R HN 0.314 nan 8.270 nan 0.000 0.500 480 L N 1.343 122.608 121.223 0.070 0.000 2.483 480 L HA 0.054 4.395 4.340 0.001 0.000 0.275 480 L C 1.098 178.026 176.870 0.098 0.000 1.220 480 L CA 0.080 54.954 54.840 0.057 0.000 0.833 480 L CB 0.386 42.434 42.059 -0.019 0.000 1.102 480 L HN 0.775 nan 8.230 nan 0.000 0.490 481 T N -1.076 113.530 114.554 0.087 0.000 2.874 481 T HA 0.389 4.740 4.350 0.001 0.000 0.281 481 T C 1.026 175.695 174.700 -0.052 0.000 0.994 481 T CA -0.247 61.902 62.100 0.083 0.000 1.015 481 T CB 1.585 70.508 68.868 0.092 0.000 1.028 481 T HN 0.635 nan 8.240 nan 0.000 0.523 482 A N 0.667 123.420 122.820 -0.111 0.000 1.933 482 A HA 0.033 4.354 4.320 0.001 0.000 0.218 482 A C 2.134 179.595 177.584 -0.205 0.000 1.175 482 A CA 1.096 52.947 52.037 -0.309 0.000 0.628 482 A CB -0.977 17.738 19.000 -0.475 0.000 0.814 482 A HN 0.727 nan 8.150 nan 0.000 0.444 483 L N -0.089 121.078 121.223 -0.094 0.000 2.017 483 L HA -0.124 4.216 4.340 0.001 0.000 0.208 483 L C 2.448 179.288 176.870 -0.050 0.000 1.073 483 L CA 2.455 57.264 54.840 -0.051 0.000 0.745 483 L CB -0.812 41.244 42.059 -0.005 0.000 0.894 483 L HN 0.490 nan 8.230 nan 0.000 0.432 484 R N -0.490 119.986 120.500 -0.041 0.000 2.092 484 R HA -0.098 4.243 4.340 0.001 0.000 0.231 484 R C 2.198 178.464 176.300 -0.057 0.000 1.119 484 R CA 1.610 57.691 56.100 -0.031 0.000 0.970 484 R CB -0.451 29.843 30.300 -0.009 0.000 0.864 484 R HN 0.460 nan 8.270 nan 0.000 0.440 485 I N 0.765 121.270 120.570 -0.109 0.000 2.142 485 I HA -0.289 3.881 4.170 0.001 0.000 0.240 485 I C 2.498 178.556 176.117 -0.098 0.000 1.078 485 I CA 1.623 62.843 61.300 -0.133 0.000 1.343 485 I CB -0.460 37.372 38.000 -0.280 0.000 1.046 485 I HN 0.262 nan 8.210 nan 0.000 0.405 486 K N 1.702 122.031 120.400 -0.119 0.000 2.032 486 K HA -0.293 4.028 4.320 0.001 0.000 0.218 486 K C 2.129 178.712 176.600 -0.028 0.000 1.054 486 K CA 2.068 58.317 56.287 -0.064 0.000 0.941 486 K CB -0.111 32.353 32.500 -0.060 0.000 0.720 486 K HN 0.211 nan 8.250 nan 0.000 0.449 487 K N -0.338 120.046 120.400 -0.026 0.000 2.032 487 K HA -0.106 4.215 4.320 0.001 0.000 0.209 487 K C 2.234 178.829 176.600 -0.008 0.000 1.048 487 K CA 2.098 58.379 56.287 -0.010 0.000 0.927 487 K CB -0.246 32.250 32.500 -0.006 0.000 0.712 487 K HN 0.270 nan 8.250 nan 0.000 0.441 488 T N 1.943 116.488 114.554 -0.014 0.000 2.746 488 T HA -0.116 4.234 4.350 0.001 0.000 0.267 488 T C 1.871 176.568 174.700 -0.005 0.000 1.039 488 T CA 1.062 63.156 62.100 -0.010 0.000 1.142 488 T CB -0.157 68.701 68.868 -0.017 0.000 0.866 488 T HN 0.105 nan 8.240 nan 0.000 0.444 489 L N 0.439 121.660 121.223 -0.004 0.000 2.056 489 L HA -0.128 4.213 4.340 0.001 0.000 0.207 489 L C 2.899 179.772 176.870 0.005 0.000 1.078 489 L CA 1.288 56.131 54.840 0.005 0.000 0.749 489 L CB -0.522 41.549 42.059 0.021 0.000 0.901 489 L HN 0.301 nan 8.230 nan 0.000 0.433 490 Q N 0.249 120.052 119.800 0.005 0.000 2.012 490 Q HA -0.365 3.976 4.340 0.001 0.000 0.211 490 Q C 2.547 178.552 176.000 0.009 0.000 1.009 490 Q CA 3.279 59.086 55.803 0.008 0.000 0.866 490 Q CB -0.489 28.254 28.738 0.009 0.000 0.945 490 Q HN 0.522 nan 8.270 nan 0.000 0.414 491 K N 0.954 121.359 120.400 0.007 0.000 2.117 491 K HA -0.244 4.077 4.320 0.001 0.000 0.215 491 K C 1.674 178.279 176.600 0.009 0.000 1.053 491 K CA 2.278 58.570 56.287 0.008 0.000 0.935 491 K CB -1.595 30.908 32.500 0.004 0.000 0.719 491 K HN 0.402 nan 8.250 nan 0.000 0.460 492 I N 0.704 121.278 120.570 0.007 0.000 2.454 492 I HA -0.129 4.042 4.170 0.001 0.000 0.254 492 I C 1.685 177.813 176.117 0.017 0.000 1.156 492 I CA 1.149 62.453 61.300 0.008 0.000 1.433 492 I CB -0.261 37.740 38.000 0.002 0.000 1.082 492 I HN 0.579 nan 8.210 nan 0.000 0.432 493 S N 0.000 115.711 115.700 0.018 0.000 2.498 493 S HA 0.000 4.471 4.470 0.001 0.000 0.327 493 S CA 0.000 58.220 58.200 0.033 0.000 1.107 493 S CB 0.000 63.203 63.200 0.006 0.000 0.593 493 S HN 0.000 nan 8.310 nan 0.000 0.517