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 3el8_1_B DATA FIRST_RESID 256 DATA SEQUENCE AKDAWEIPRE SLRLEVKLGQ GCFGEVWMGT WNGTTRVAIK TLXXXXXXPE DATA SEQUENCE AFLQEAQVMK KLRHEKLVQL YAVVSEEPIY IVTEYMSKGS LLDFLKGEMG DATA SEQUENCE KYLRLPQLVD MAAQIASGMA YVERMNYVHR DLRAANILVG ENLVCKVADF DATA SEQUENCE GLARLXXXXX XXXXXXXXFP IKWTAPEAAL YGRFTIKSDV WSFGILLTEL DATA SEQUENCE TTKGRVPYPG MVNREVLDQV ERGYRMPCPP ECPESLHDLM CQCWRKDPEE DATA SEQUENCE RPTFEYLQAF LEDYFTSTEP QYQPGENL 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 256 A HA 0.000 nan 4.320 nan 0.000 0.244 256 A C 0.000 177.605 177.584 0.035 0.000 1.274 256 A CA 0.000 52.053 52.037 0.027 0.000 0.836 256 A CB 0.000 19.014 19.000 0.023 0.000 0.831 257 K N 1.052 121.474 120.400 0.037 0.000 2.123 257 K HA 0.618 4.937 4.320 -0.002 0.000 0.259 257 K C -0.639 175.998 176.600 0.062 0.000 0.960 257 K CA -0.495 55.821 56.287 0.049 0.000 0.872 257 K CB 1.303 33.828 32.500 0.042 0.000 1.079 257 K HN 0.267 nan 8.250 nan 0.000 0.440 258 D N 0.345 120.801 120.400 0.092 0.000 2.326 258 D HA 0.325 4.964 4.640 -0.002 0.000 0.251 258 D C 0.089 176.448 176.300 0.099 0.000 1.023 258 D CA -0.535 53.541 54.000 0.126 0.000 0.966 258 D CB 1.804 42.739 40.800 0.225 0.000 1.156 258 D HN 0.473 nan 8.370 nan 0.000 0.494 259 A N 1.431 124.269 122.820 0.030 0.000 2.235 259 A HA -0.043 4.275 4.320 -0.002 0.000 0.208 259 A C 1.368 178.896 177.584 -0.093 0.000 1.172 259 A CA 0.199 52.193 52.037 -0.071 0.000 0.786 259 A CB -0.600 18.295 19.000 -0.176 0.000 0.804 259 A HN 0.659 nan 8.150 nan 0.000 0.479 260 W N -0.115 121.208 121.300 0.038 0.000 2.640 260 W HA 0.211 4.870 4.660 -0.002 0.000 0.268 260 W C 0.948 177.495 176.519 0.045 0.000 1.263 260 W CA 0.212 57.581 57.345 0.041 0.000 1.344 260 W CB 0.195 29.665 29.460 0.016 0.000 1.093 260 W HN 0.290 nan 8.180 nan 0.000 0.603 261 E N 2.206 122.556 120.200 0.249 0.000 2.442 261 E HA 0.138 4.487 4.350 -0.002 0.000 0.262 261 E C -0.177 176.513 176.600 0.151 0.000 1.004 261 E CA 0.482 56.979 56.400 0.161 0.000 0.928 261 E CB 0.100 29.867 29.700 0.111 0.000 0.937 261 E HN 0.281 nan 8.360 nan 0.000 0.446 262 I N 0.044 120.699 120.570 0.142 0.000 3.095 262 I HA 0.650 4.819 4.170 -0.002 0.000 0.310 262 I C -2.547 173.639 176.117 0.115 0.000 1.196 262 I CA -3.061 58.337 61.300 0.163 0.000 0.985 262 I CB 2.271 40.434 38.000 0.271 0.000 1.250 262 I HN 0.291 nan 8.210 nan 0.000 0.446 263 P HA 0.285 nan 4.420 nan 0.000 0.275 263 P C -0.130 177.209 177.300 0.064 0.000 1.227 263 P CA -0.566 62.573 63.100 0.066 0.000 0.781 263 P CB 0.746 32.481 31.700 0.059 0.000 0.906 264 R N 2.812 123.312 120.500 -0.000 0.000 2.237 264 R HA -0.091 4.248 4.340 -0.002 0.000 0.219 264 R C 1.004 177.309 176.300 0.008 0.000 1.080 264 R CA 1.092 57.163 56.100 -0.048 0.000 0.995 264 R CB -0.520 29.667 30.300 -0.188 0.000 0.875 264 R HN 0.444 nan 8.270 nan 0.000 0.462 265 E N 1.793 122.008 120.200 0.024 0.000 2.502 265 E HA -0.053 4.296 4.350 -0.002 0.000 0.194 265 E C 0.934 177.579 176.600 0.074 0.000 1.062 265 E CA 0.902 57.324 56.400 0.037 0.000 0.867 265 E CB 0.273 29.984 29.700 0.019 0.000 0.888 265 E HN 0.490 nan 8.360 nan 0.000 0.510 266 S N 0.613 116.386 115.700 0.122 0.000 2.528 266 S HA 0.083 4.552 4.470 -0.002 0.000 0.219 266 S C 0.847 175.600 174.600 0.255 0.000 0.985 266 S CA -0.329 57.974 58.200 0.172 0.000 0.914 266 S CB -0.599 62.738 63.200 0.229 0.000 0.776 266 S HN 0.260 nan 8.310 nan 0.000 0.526 267 L N -0.550 120.815 121.223 0.237 0.000 2.346 267 L HA 0.713 5.051 4.340 -0.002 0.000 0.274 267 L C -0.410 176.552 176.870 0.153 0.000 1.007 267 L CA -1.178 53.807 54.840 0.242 0.000 0.818 267 L CB 1.136 43.336 42.059 0.235 0.000 1.284 267 L HN -0.138 nan 8.230 nan 0.000 0.424 268 R N 2.734 123.308 120.500 0.124 0.000 2.310 268 R HA 0.570 4.909 4.340 -0.002 0.000 0.316 268 R C -1.219 175.108 176.300 0.045 0.000 1.004 268 R CA -0.832 55.311 56.100 0.071 0.000 0.900 268 R CB 1.174 31.512 30.300 0.064 0.000 1.152 268 R HN 0.490 nan 8.270 nan 0.000 0.513 269 L N 2.304 123.520 121.223 -0.012 0.000 2.461 269 L HA 0.056 4.394 4.340 -0.002 0.000 0.272 269 L C 1.112 178.020 176.870 0.062 0.000 1.197 269 L CA 1.069 55.881 54.840 -0.045 0.000 0.836 269 L CB 0.274 42.117 42.059 -0.360 0.000 1.105 269 L HN 0.643 nan 8.230 nan 0.000 0.477 270 E N 0.825 121.149 120.200 0.207 0.000 3.534 270 E HA 0.267 4.616 4.350 -0.002 0.000 0.236 270 E C -0.824 175.984 176.600 0.346 0.000 1.100 270 E CA -0.544 55.989 56.400 0.222 0.000 0.860 270 E CB 0.248 30.014 29.700 0.110 0.000 3.156 270 E HN 0.354 nan 8.360 nan 0.000 0.569 271 V N 1.471 121.495 119.914 0.183 0.000 2.572 271 V HA 0.265 4.384 4.120 -0.002 0.000 0.291 271 V C -0.017 176.062 176.094 -0.025 0.000 1.039 271 V CA -0.512 61.832 62.300 0.074 0.000 1.055 271 V CB 0.614 32.451 31.823 0.022 0.000 0.969 271 V HN 0.321 nan 8.190 nan 0.000 0.482 272 K N 2.946 123.135 120.400 -0.351 0.000 2.218 272 K HA 0.431 4.750 4.320 -0.002 0.000 0.276 272 K C -0.070 176.312 176.600 -0.365 0.000 1.022 272 K CA -0.682 55.148 56.287 -0.761 0.000 0.946 272 K CB 1.136 32.918 32.500 -1.198 0.000 1.000 272 K HN 0.673 nan 8.250 nan 0.000 0.468 273 L N 2.161 123.207 121.223 -0.295 0.000 2.781 273 L HA 0.386 4.724 4.340 -0.002 0.000 0.245 273 L C 0.561 177.352 176.870 -0.131 0.000 1.118 273 L CA 0.296 55.057 54.840 -0.133 0.000 0.918 273 L CB 0.937 42.985 42.059 -0.019 0.000 1.246 273 L HN 0.900 nan 8.230 nan 0.000 0.526 274 G N -1.454 107.232 108.800 -0.190 0.000 2.349 274 G HA2 0.444 4.403 3.960 -0.002 0.000 0.294 274 G HA3 0.444 4.403 3.960 -0.002 0.000 0.294 274 G C -2.069 172.754 174.900 -0.128 0.000 1.380 274 G CA -0.325 44.698 45.100 -0.129 0.000 0.811 274 G HN -0.203 nan 8.290 nan 0.000 0.519 275 Q N -0.395 119.360 119.800 -0.074 0.000 2.309 275 Q HA 0.618 4.957 4.340 -0.002 0.000 0.273 275 Q C -0.580 175.407 176.000 -0.022 0.000 1.040 275 Q CA -0.387 55.389 55.803 -0.044 0.000 0.834 275 Q CB 1.899 30.608 28.738 -0.050 0.000 1.345 275 Q HN 1.234 nan 8.270 nan 0.000 0.414 276 G N 0.070 108.866 108.800 -0.006 0.000 2.685 276 G HA2 0.422 4.380 3.960 -0.002 0.000 0.298 276 G HA3 0.422 4.380 3.960 -0.002 0.000 0.298 276 G C 0.774 175.665 174.900 -0.015 0.000 1.277 276 G CA -0.195 44.901 45.100 -0.005 0.000 0.986 276 G HN 0.855 nan 8.290 nan 0.000 0.487 277 C N -2.947 116.344 119.300 -0.015 0.000 2.472 277 C HA 0.341 4.800 4.460 -0.002 0.000 0.278 277 C C 1.946 176.909 174.990 -0.045 0.000 1.447 277 C CA 1.053 60.058 59.018 -0.023 0.000 1.773 277 C CB -1.949 25.782 27.740 -0.015 0.000 1.793 277 C HN 0.761 nan 8.230 nan 0.000 0.544 278 F N 0.310 120.225 119.950 -0.058 0.000 2.683 278 F HA 0.641 5.167 4.527 -0.002 0.000 0.306 278 F C 1.185 176.824 175.800 -0.267 0.000 1.102 278 F CA 0.404 58.314 58.000 -0.150 0.000 1.244 278 F CB -0.478 38.469 39.000 -0.089 0.000 1.029 278 F HN 0.869 nan 8.300 nan 0.000 0.545 279 G N -0.684 108.039 108.800 -0.128 0.000 2.384 279 G HA2 0.386 4.345 3.960 -0.002 0.000 0.150 279 G HA3 0.386 4.345 3.960 -0.002 0.000 0.150 279 G C -1.031 173.880 174.900 0.018 0.000 1.269 279 G CA 0.085 45.130 45.100 -0.091 0.000 1.094 279 G HN 0.477 nan 8.290 nan 0.000 0.467 280 E N -2.088 118.165 120.200 0.088 0.000 2.421 280 E HA 0.659 5.007 4.350 -0.002 0.000 0.265 280 E C -1.649 175.044 176.600 0.154 0.000 0.990 280 E CA -0.866 55.605 56.400 0.119 0.000 0.874 280 E CB 2.785 32.622 29.700 0.228 0.000 1.646 280 E HN 0.561 nan 8.360 nan 0.000 0.451 281 V N 1.223 121.201 119.914 0.107 0.000 2.559 281 V HA 0.310 4.429 4.120 -0.002 0.000 0.289 281 V C -1.561 174.579 176.094 0.077 0.000 1.036 281 V CA -0.732 61.636 62.300 0.113 0.000 0.887 281 V CB 0.498 32.343 31.823 0.038 0.000 1.022 281 V HN 0.558 nan 8.190 nan 0.000 0.442 282 W N 3.507 124.774 121.300 -0.056 0.000 2.703 282 W HA 0.785 5.444 4.660 -0.001 0.000 0.359 282 W C 0.190 176.694 176.519 -0.025 0.000 1.168 282 W CA -0.833 56.485 57.345 -0.045 0.000 1.177 282 W CB 1.359 30.771 29.460 -0.081 0.000 1.434 282 W HN 0.354 nan 8.180 nan 0.000 0.618 283 M N 0.952 120.700 119.600 0.247 0.000 2.644 283 M HA 0.778 5.257 4.480 -0.002 0.000 0.316 283 M C -0.071 176.282 176.300 0.089 0.000 1.200 283 M CA -0.152 55.210 55.300 0.104 0.000 0.944 283 M CB 1.781 34.376 32.600 -0.008 0.000 1.691 283 M HN 0.647 nan 8.290 nan 0.000 0.471 284 G N 0.978 109.785 108.800 0.012 0.000 2.494 284 G HA2 0.480 4.438 3.960 -0.002 0.000 0.308 284 G HA3 0.480 4.438 3.960 -0.002 0.000 0.308 284 G C -1.838 173.091 174.900 0.047 0.000 1.263 284 G CA -0.424 44.700 45.100 0.040 0.000 0.840 284 G HN 0.612 nan 8.290 nan 0.000 0.479 285 T N -0.004 114.608 114.554 0.097 0.000 2.876 285 T HA 0.501 4.850 4.350 -0.002 0.000 0.289 285 T C -1.854 172.996 174.700 0.250 0.000 1.014 285 T CA -0.172 62.014 62.100 0.142 0.000 0.986 285 T CB 2.161 71.084 68.868 0.092 0.000 1.021 285 T HN 0.564 nan 8.240 nan 0.000 0.458 286 W N 3.298 124.634 121.300 0.060 0.000 2.417 286 W HA 0.431 5.089 4.660 -0.002 0.000 0.315 286 W C 0.322 176.864 176.519 0.038 0.000 1.045 286 W CA -1.443 55.942 57.345 0.067 0.000 1.221 286 W CB -0.540 28.983 29.460 0.105 0.000 1.309 286 W HN 0.968 nan 8.180 nan 0.000 0.453 287 N N 3.673 122.393 118.700 0.034 0.000 2.714 287 N HA -0.239 4.500 4.740 -0.002 0.000 0.250 287 N C 1.061 176.526 175.510 -0.075 0.000 1.117 287 N CA 0.853 53.813 53.050 -0.150 0.000 0.719 287 N CB -1.111 37.096 38.487 -0.467 0.000 1.081 287 N HN 1.071 nan 8.380 nan 0.000 0.557 288 G N -0.837 107.971 108.800 0.012 0.000 2.212 288 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.267 288 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.267 288 G C 0.771 175.668 174.900 -0.005 0.000 1.002 288 G CA 1.877 46.984 45.100 0.012 0.000 0.729 288 G HN 0.806 nan 8.290 nan 0.000 0.517 289 T N -4.293 110.249 114.554 -0.020 0.000 2.992 289 T HA 0.413 4.762 4.350 -0.002 0.000 0.255 289 T C 0.813 175.519 174.700 0.011 0.000 0.938 289 T CA 1.303 63.386 62.100 -0.027 0.000 0.895 289 T CB 0.676 69.495 68.868 -0.082 0.000 1.221 289 T HN 1.306 nan 8.240 nan 0.000 0.512 290 T N 0.245 114.837 114.554 0.063 0.000 2.841 290 T HA 0.622 4.970 4.350 -0.002 0.000 0.283 290 T C -0.593 174.239 174.700 0.221 0.000 1.000 290 T CA -0.861 61.330 62.100 0.151 0.000 0.977 290 T CB 2.409 71.401 68.868 0.207 0.000 0.979 290 T HN 0.306 nan 8.240 nan 0.000 0.446 291 R N 2.144 122.753 120.500 0.182 0.000 2.316 291 R HA 0.531 4.869 4.340 -0.002 0.000 0.314 291 R C 0.029 176.462 176.300 0.222 0.000 1.069 291 R CA -0.308 55.868 56.100 0.126 0.000 0.959 291 R CB 0.090 30.423 30.300 0.055 0.000 0.987 291 R HN 0.737 nan 8.270 nan 0.000 0.446 292 V N 0.402 120.414 119.914 0.162 0.000 3.119 292 V HA 0.946 5.065 4.120 -0.002 0.000 0.311 292 V C -1.139 175.017 176.094 0.104 0.000 1.259 292 V CA -0.993 61.416 62.300 0.182 0.000 1.067 292 V CB 1.871 33.812 31.823 0.197 0.000 1.123 292 V HN 0.780 nan 8.190 nan 0.000 0.463 293 A N 1.241 124.110 122.820 0.082 0.000 2.359 293 A HA 0.896 5.215 4.320 -0.002 0.000 0.303 293 A C -1.141 176.450 177.584 0.011 0.000 1.066 293 A CA -0.460 51.637 52.037 0.101 0.000 0.730 293 A CB 0.900 19.988 19.000 0.146 0.000 1.211 293 A HN 0.848 nan 8.150 nan 0.000 0.439 294 I N 1.435 122.016 120.570 0.018 0.000 2.412 294 I HA 0.418 4.586 4.170 -0.002 0.000 0.296 294 I C 0.364 176.465 176.117 -0.028 0.000 0.987 294 I CA -0.203 61.057 61.300 -0.066 0.000 1.180 294 I CB 1.943 39.823 38.000 -0.200 0.000 1.340 294 I HN 0.625 nan 8.210 nan 0.000 0.455 295 K N 5.525 125.904 120.400 -0.035 0.000 2.419 295 K HA 0.355 4.674 4.320 -0.002 0.000 0.244 295 K C 0.080 176.759 176.600 0.132 0.000 1.045 295 K CA -0.353 55.974 56.287 0.067 0.000 1.004 295 K CB 0.508 33.048 32.500 0.068 0.000 1.376 295 K HN 0.885 nan 8.250 nan 0.000 0.460 296 T N 0.478 115.055 114.554 0.040 0.000 2.681 296 T HA 0.249 4.598 4.350 -0.002 0.000 0.333 296 T C 0.436 175.229 174.700 0.155 0.000 1.049 296 T CA -0.561 61.569 62.100 0.050 0.000 1.002 296 T CB 0.327 69.134 68.868 -0.102 0.000 1.161 296 T HN 0.283 nan 8.240 nan 0.000 0.519 305 E N -0.689 119.556 120.200 0.075 0.000 2.490 305 E HA 0.323 4.671 4.350 -0.002 0.000 0.209 305 E C 1.310 177.962 176.600 0.085 0.000 0.971 305 E CA 0.778 57.224 56.400 0.077 0.000 0.988 305 E CB 0.530 30.257 29.700 0.046 0.000 1.029 305 E HN 0.478 nan 8.360 nan 0.000 0.496 306 A N 0.218 123.094 122.820 0.093 0.000 2.235 306 A HA -0.006 4.313 4.320 -0.002 0.000 0.208 306 A C 1.481 179.153 177.584 0.145 0.000 1.172 306 A CA 0.156 52.243 52.037 0.085 0.000 0.786 306 A CB -0.506 18.532 19.000 0.063 0.000 0.804 306 A HN 0.138 nan 8.150 nan 0.000 0.479 307 F N -0.359 119.586 119.950 -0.008 0.000 2.530 307 F HA 0.162 4.687 4.527 -0.002 0.000 0.292 307 F C 1.485 177.276 175.800 -0.015 0.000 1.109 307 F CA 0.444 58.439 58.000 -0.008 0.000 1.450 307 F CB 0.217 39.220 39.000 0.004 0.000 1.114 307 F HN 0.105 nan 8.300 nan 0.000 0.560 308 L N 0.020 121.237 121.223 -0.010 0.000 2.418 308 L HA -0.023 4.315 4.340 -0.002 0.000 0.218 308 L C 1.838 178.635 176.870 -0.123 0.000 1.125 308 L CA 1.028 55.802 54.840 -0.111 0.000 0.835 308 L CB -1.395 40.648 42.059 -0.025 0.000 0.953 308 L HN 0.279 nan 8.230 nan 0.000 0.454 309 Q N -0.383 119.374 119.800 -0.072 0.000 2.500 309 Q HA -0.196 4.143 4.340 -0.002 0.000 0.213 309 Q C 1.726 177.665 176.000 -0.101 0.000 0.974 309 Q CA 0.707 56.471 55.803 -0.064 0.000 0.918 309 Q CB 0.180 28.903 28.738 -0.025 0.000 0.980 309 Q HN 0.558 nan 8.270 nan 0.000 0.505 310 E N 0.628 120.731 120.200 -0.162 0.000 2.057 310 E HA -0.056 4.293 4.350 -0.002 0.000 0.190 310 E C 1.719 178.190 176.600 -0.214 0.000 0.969 310 E CA 0.693 56.985 56.400 -0.180 0.000 0.812 310 E CB 0.016 29.562 29.700 -0.258 0.000 0.777 310 E HN 0.285 nan 8.360 nan 0.000 0.455 311 A N 0.636 123.291 122.820 -0.275 0.000 2.168 311 A HA -0.138 4.181 4.320 -0.002 0.000 0.215 311 A C 1.968 179.360 177.584 -0.321 0.000 1.152 311 A CA 1.085 52.935 52.037 -0.312 0.000 0.716 311 A CB -0.307 18.501 19.000 -0.319 0.000 0.794 311 A HN 0.236 nan 8.150 nan 0.000 0.465 312 Q N -0.354 119.309 119.800 -0.229 0.000 2.119 312 Q HA -0.067 4.271 4.340 -0.002 0.000 0.201 312 Q C 1.817 177.703 176.000 -0.190 0.000 0.972 312 Q CA 1.892 57.587 55.803 -0.179 0.000 0.847 312 Q CB -0.301 28.378 28.738 -0.099 0.000 0.903 312 Q HN 0.387 nan 8.270 nan 0.000 0.433 313 V N -0.072 119.718 119.914 -0.207 0.000 2.591 313 V HA -0.166 3.952 4.120 -0.002 0.000 0.249 313 V C 2.053 177.887 176.094 -0.434 0.000 1.053 313 V CA 1.476 63.616 62.300 -0.268 0.000 1.068 313 V CB -0.464 31.219 31.823 -0.234 0.000 0.689 313 V HN 0.410 nan 8.190 nan 0.000 0.462 314 M N -0.558 118.787 119.600 -0.426 0.000 2.374 314 M HA -0.142 4.337 4.480 -0.002 0.000 0.264 314 M C 2.142 178.167 176.300 -0.458 0.000 1.067 314 M CA 1.519 56.536 55.300 -0.471 0.000 1.103 314 M CB -0.368 32.000 32.600 -0.387 0.000 1.402 314 M HN 0.264 nan 8.290 nan 0.000 0.444 315 K N 0.111 120.226 120.400 -0.475 0.000 2.057 315 K HA -0.086 4.232 4.320 -0.002 0.000 0.206 315 K C 1.987 178.545 176.600 -0.070 0.000 1.050 315 K CA 0.868 56.899 56.287 -0.427 0.000 0.935 315 K CB 0.033 32.301 32.500 -0.387 0.000 0.715 315 K HN 0.134 nan 8.250 nan 0.000 0.439 316 K N 0.639 120.971 120.400 -0.113 0.000 2.228 316 K HA 0.042 4.361 4.320 -0.002 0.000 0.202 316 K C 0.713 177.276 176.600 -0.062 0.000 1.051 316 K CA 0.593 56.858 56.287 -0.037 0.000 0.960 316 K CB 0.011 32.494 32.500 -0.029 0.000 0.743 316 K HN 0.142 nan 8.250 nan 0.000 0.458 317 L N 1.720 122.824 121.223 -0.198 0.000 2.275 317 L HA 0.335 4.674 4.340 -0.002 0.000 0.288 317 L C 0.184 177.058 176.870 0.006 0.000 1.046 317 L CA -0.506 54.290 54.840 -0.073 0.000 0.805 317 L CB 1.003 42.856 42.059 -0.343 0.000 1.193 317 L HN -0.059 nan 8.230 nan 0.000 0.426 318 R N 3.736 124.296 120.500 0.100 0.000 2.510 318 R HA 0.473 4.811 4.340 -0.002 0.000 0.294 318 R C -1.580 174.527 176.300 -0.322 0.000 1.056 318 R CA -0.511 55.564 56.100 -0.042 0.000 0.918 318 R CB 1.160 31.493 30.300 0.055 0.000 1.187 318 R HN 0.716 nan 8.270 nan 0.000 0.437 319 H N 2.259 121.063 119.070 -0.444 0.000 3.068 319 H HA 0.034 4.589 4.556 -0.002 0.000 0.342 319 H C -0.510 174.669 175.328 -0.248 0.000 1.284 319 H CA -0.338 55.379 56.048 -0.552 0.000 1.181 319 H CB 2.372 31.500 29.762 -1.057 0.000 1.898 319 H HN 0.837 nan 8.280 nan 0.000 0.540 320 E N 1.412 121.190 120.200 -0.704 0.000 2.209 320 E HA -0.126 4.222 4.350 -0.002 0.000 0.196 320 E C 0.266 176.815 176.600 -0.085 0.000 0.993 320 E CA 0.955 57.151 56.400 -0.339 0.000 0.819 320 E CB 0.319 29.786 29.700 -0.389 0.000 0.745 320 E HN 0.258 nan 8.360 nan 0.000 0.477 321 K N 0.157 120.651 120.400 0.157 0.000 2.440 321 K HA 0.260 4.578 4.320 -0.002 0.000 0.206 321 K C -0.180 176.496 176.600 0.126 0.000 1.025 321 K CA 0.032 56.414 56.287 0.158 0.000 1.135 321 K CB 0.705 33.317 32.500 0.187 0.000 0.856 321 K HN 0.151 nan 8.250 nan 0.000 0.502 322 L N 0.782 122.080 121.223 0.124 0.000 2.365 322 L HA 0.374 4.713 4.340 -0.002 0.000 0.273 322 L C 0.102 177.023 176.870 0.085 0.000 1.000 322 L CA -1.211 53.719 54.840 0.150 0.000 0.819 322 L CB 2.344 44.525 42.059 0.203 0.000 1.284 322 L HN -0.272 nan 8.230 nan 0.000 0.418 323 V N 3.090 123.055 119.914 0.085 0.000 2.540 323 V HA -0.041 4.078 4.120 -0.002 0.000 0.297 323 V C 0.206 176.290 176.094 -0.015 0.000 1.024 323 V CA 0.131 62.433 62.300 0.003 0.000 1.105 323 V CB 1.313 33.121 31.823 -0.026 0.000 0.938 323 V HN 0.895 nan 8.190 nan 0.000 0.482 324 Q N 5.084 124.845 119.800 -0.065 0.000 2.286 324 Q HA 0.405 4.744 4.340 -0.002 0.000 0.257 324 Q C -0.731 175.171 176.000 -0.163 0.000 0.941 324 Q CA -0.182 55.590 55.803 -0.052 0.000 0.912 324 Q CB 1.429 30.213 28.738 0.076 0.000 1.192 324 Q HN 0.851 nan 8.270 nan 0.000 0.410 325 L N 4.864 126.018 121.223 -0.116 0.000 2.397 325 L HA 0.181 4.519 4.340 -0.002 0.000 0.271 325 L C -0.608 176.355 176.870 0.155 0.000 1.148 325 L CA 0.546 55.271 54.840 -0.191 0.000 0.825 325 L CB 0.421 42.206 42.059 -0.457 0.000 1.117 325 L HN 0.781 nan 8.230 nan 0.000 0.456 326 Y N 3.477 123.742 120.300 -0.058 0.000 2.609 326 Y HA 0.677 5.225 4.550 -0.002 0.000 0.281 326 Y C 0.684 176.595 175.900 0.017 0.000 1.132 326 Y CA -0.055 58.028 58.100 -0.029 0.000 1.264 326 Y CB -0.167 38.048 38.460 -0.408 0.000 1.325 326 Y HN 0.678 nan 8.280 nan 0.000 0.514 327 A N -0.223 122.619 122.820 0.037 0.000 2.597 327 A HA 0.640 4.959 4.320 -0.002 0.000 0.292 327 A C -1.565 176.020 177.584 0.002 0.000 1.057 327 A CA -0.176 51.914 52.037 0.088 0.000 0.674 327 A CB 0.853 19.804 19.000 -0.082 0.000 1.278 327 A HN 0.146 nan 8.150 nan 0.000 0.416 328 V N -1.458 118.497 119.914 0.069 0.000 3.001 328 V HA 0.945 5.064 4.120 -0.002 0.000 0.314 328 V C -0.945 175.186 176.094 0.063 0.000 1.099 328 V CA -0.831 61.483 62.300 0.023 0.000 0.989 328 V CB 1.730 33.534 31.823 -0.033 0.000 1.040 328 V HN 1.100 nan 8.190 nan 0.000 0.434 329 V N 2.652 122.602 119.914 0.060 0.000 2.409 329 V HA 0.406 4.524 4.120 -0.002 0.000 0.290 329 V C 0.493 176.606 176.094 0.031 0.000 1.017 329 V CA 0.002 62.324 62.300 0.036 0.000 0.841 329 V CB 1.442 33.257 31.823 -0.014 0.000 1.003 329 V HN 0.998 nan 8.190 nan 0.000 0.426 330 S N 3.040 118.756 115.700 0.026 0.000 2.582 330 S HA 0.214 4.682 4.470 -0.002 0.000 0.249 330 S C 0.380 174.988 174.600 0.012 0.000 1.072 330 S CA -0.219 57.998 58.200 0.029 0.000 1.115 330 S CB -0.034 63.185 63.200 0.031 0.000 0.790 330 S HN 0.833 nan 8.310 nan 0.000 0.459 331 E N 1.532 121.723 120.200 -0.015 0.000 4.111 331 E HA 0.257 4.606 4.350 -0.002 0.000 0.312 331 E C 1.318 177.900 176.600 -0.029 0.000 1.208 331 E CA -0.358 56.022 56.400 -0.034 0.000 1.785 331 E CB 0.361 30.016 29.700 -0.076 0.000 1.660 331 E HN -0.021 nan 8.360 nan 0.000 0.734 332 E N 0.357 120.530 120.200 -0.045 0.000 2.001 332 E HA -0.045 4.304 4.350 -0.002 0.000 0.195 332 E C -1.382 175.201 176.600 -0.028 0.000 1.002 332 E CA 0.964 57.345 56.400 -0.032 0.000 0.819 332 E CB -1.599 28.078 29.700 -0.037 0.000 0.769 332 E HN 0.423 nan 8.360 nan 0.000 0.454 333 P HA 0.209 nan 4.420 nan 0.000 0.274 333 P C -0.123 177.180 177.300 0.005 0.000 1.504 333 P CA -0.190 62.900 63.100 -0.017 0.000 1.011 333 P CB 0.254 31.939 31.700 -0.026 0.000 1.366 334 I N 4.110 124.758 120.570 0.131 0.000 2.845 334 I HA -0.075 4.094 4.170 -0.002 0.000 0.296 334 I C 0.663 177.084 176.117 0.506 0.000 1.216 334 I CA 0.496 61.944 61.300 0.247 0.000 1.438 334 I CB -0.979 37.242 38.000 0.368 0.000 1.342 334 I HN 0.412 nan 8.210 nan 0.000 0.577 335 Y N 5.691 126.050 120.300 0.097 0.000 2.499 335 Y HA 0.588 5.137 4.550 -0.002 0.000 0.347 335 Y C 0.083 175.981 175.900 -0.003 0.000 0.987 335 Y CA -1.119 57.019 58.100 0.062 0.000 1.044 335 Y CB 2.686 41.152 38.460 0.009 0.000 1.245 335 Y HN 0.288 nan 8.280 nan 0.000 0.461 336 I N 3.692 124.312 120.570 0.084 0.000 2.478 336 I HA 0.330 4.499 4.170 -0.002 0.000 0.287 336 I C -1.163 174.901 176.117 -0.088 0.000 1.042 336 I CA -0.898 60.366 61.300 -0.059 0.000 1.067 336 I CB 1.874 39.773 38.000 -0.167 0.000 1.233 336 I HN 0.198 nan 8.210 nan 0.000 0.431 337 V N 4.968 124.806 119.914 -0.126 0.000 2.427 337 V HA 0.665 4.783 4.120 -0.002 0.000 0.286 337 V C 0.278 176.224 176.094 -0.246 0.000 1.034 337 V CA -0.259 61.933 62.300 -0.180 0.000 0.893 337 V CB 1.686 33.340 31.823 -0.282 0.000 0.982 337 V HN 0.904 nan 8.190 nan 0.000 0.452 338 T N 0.405 114.768 114.554 -0.318 0.000 2.812 338 T HA 0.567 4.916 4.350 -0.002 0.000 0.294 338 T C -0.463 173.788 174.700 -0.748 0.000 1.159 338 T CA -0.880 60.898 62.100 -0.537 0.000 1.008 338 T CB 1.849 70.534 68.868 -0.306 0.000 1.289 338 T HN 0.842 nan 8.240 nan 0.000 0.514 339 E N 0.391 120.018 120.200 -0.955 0.000 2.422 339 E HA 0.132 4.481 4.350 -0.002 0.000 0.260 339 E C -1.235 175.290 176.600 -0.125 0.000 1.108 339 E CA -0.747 55.323 56.400 -0.550 0.000 0.943 339 E CB 0.304 29.846 29.700 -0.264 0.000 0.961 339 E HN 0.636 nan 8.360 nan 0.000 0.443 340 Y N 2.840 123.096 120.300 -0.073 0.000 2.326 340 Y HA 0.247 4.795 4.550 -0.002 0.000 0.337 340 Y C -0.713 175.175 175.900 -0.020 0.000 1.023 340 Y CA -1.160 56.923 58.100 -0.029 0.000 1.143 340 Y CB 1.064 39.540 38.460 0.027 0.000 1.183 340 Y HN 0.441 nan 8.280 nan 0.000 0.485 341 M N 6.079 125.294 119.600 -0.641 0.000 2.055 341 M HA 0.147 4.626 4.480 -0.002 0.000 0.347 341 M C 1.046 176.824 176.300 -0.870 0.000 1.123 341 M CA -0.210 54.761 55.300 -0.548 0.000 1.035 341 M CB 0.857 33.265 32.600 -0.319 0.000 1.484 341 M HN 0.834 nan 8.290 nan 0.000 0.428 342 S N 1.590 116.878 115.700 -0.687 0.000 2.547 342 S HA -0.026 4.443 4.470 -0.002 0.000 0.235 342 S C 0.997 175.494 174.600 -0.172 0.000 0.980 342 S CA 0.760 58.711 58.200 -0.416 0.000 0.941 342 S CB 0.032 63.215 63.200 -0.029 0.000 0.763 342 S HN 0.532 nan 8.310 nan 0.000 0.532 343 K N 1.081 121.367 120.400 -0.190 0.000 2.387 343 K HA 0.370 4.688 4.320 -0.002 0.000 0.203 343 K C 1.199 177.782 176.600 -0.029 0.000 1.030 343 K CA 0.446 56.693 56.287 -0.066 0.000 1.099 343 K CB 0.187 32.586 32.500 -0.169 0.000 0.863 343 K HN 0.491 nan 8.250 nan 0.000 0.529 344 G N 1.747 110.487 108.800 -0.100 0.000 2.750 344 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.228 344 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.228 344 G C -0.130 174.736 174.900 -0.057 0.000 1.367 344 G CA -0.136 44.931 45.100 -0.054 0.000 0.871 344 G HN 0.319 nan 8.290 nan 0.000 0.560 345 S N -0.761 114.923 115.700 -0.027 0.000 2.584 345 S HA 0.413 4.882 4.470 -0.002 0.000 0.270 345 S C 1.731 176.341 174.600 0.016 0.000 1.346 345 S CA 0.153 58.334 58.200 -0.030 0.000 1.018 345 S CB 1.390 64.572 63.200 -0.029 0.000 0.899 345 S HN 1.303 nan 8.310 nan 0.000 0.542 346 L N 0.925 122.146 121.223 -0.004 0.000 2.046 346 L HA -0.080 4.259 4.340 -0.002 0.000 0.208 346 L C 2.407 179.344 176.870 0.110 0.000 1.077 346 L CA 1.393 56.260 54.840 0.046 0.000 0.747 346 L CB -0.543 41.520 42.059 0.007 0.000 0.896 346 L HN 0.826 nan 8.230 nan 0.000 0.432 347 L N 0.265 121.523 121.223 0.058 0.000 2.013 347 L HA -0.303 4.036 4.340 -0.002 0.000 0.212 347 L C 2.095 179.008 176.870 0.072 0.000 1.073 347 L CA 2.099 56.975 54.840 0.061 0.000 0.753 347 L CB -0.806 41.267 42.059 0.024 0.000 0.890 347 L HN 0.288 nan 8.230 nan 0.000 0.432 348 D N -1.309 119.134 120.400 0.071 0.000 2.144 348 D HA -0.207 4.432 4.640 -0.002 0.000 0.200 348 D C 2.054 178.411 176.300 0.094 0.000 0.978 348 D CA 1.237 55.276 54.000 0.065 0.000 0.833 348 D CB -0.279 40.554 40.800 0.055 0.000 0.961 348 D HN 0.378 nan 8.370 nan 0.000 0.470 349 F N 1.235 121.179 119.950 -0.010 0.000 2.134 349 F HA -0.086 4.440 4.527 -0.001 0.000 0.299 349 F C 2.189 177.992 175.800 0.004 0.000 1.097 349 F CA 1.013 59.011 58.000 -0.002 0.000 1.264 349 F CB -0.201 38.795 39.000 -0.006 0.000 1.001 349 F HN -0.127 nan 8.300 nan 0.000 0.479 350 L N -0.373 120.934 121.223 0.141 0.000 2.141 350 L HA -0.188 4.151 4.340 -0.002 0.000 0.209 350 L C 2.247 179.104 176.870 -0.022 0.000 1.094 350 L CA 1.300 56.172 54.840 0.054 0.000 0.763 350 L CB -0.480 41.633 42.059 0.091 0.000 0.908 350 L HN 0.060 nan 8.230 nan 0.000 0.437 351 K N -0.265 120.127 120.400 -0.013 0.000 2.137 351 K HA 0.045 4.364 4.320 -0.002 0.000 0.202 351 K C 1.329 177.888 176.600 -0.069 0.000 1.052 351 K CA 0.534 56.804 56.287 -0.028 0.000 0.961 351 K CB -0.147 32.352 32.500 -0.002 0.000 0.741 351 K HN 0.294 nan 8.250 nan 0.000 0.452 352 G N 0.603 109.344 108.800 -0.097 0.000 2.570 352 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.276 352 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.276 352 G C 0.484 175.285 174.900 -0.166 0.000 1.346 352 G CA -0.258 44.770 45.100 -0.120 0.000 1.034 352 G HN 0.226 nan 8.290 nan 0.000 0.512 353 E N -1.086 119.034 120.200 -0.134 0.000 2.208 353 E HA -0.219 4.130 4.350 -0.002 0.000 0.202 353 E C 2.323 178.843 176.600 -0.132 0.000 1.014 353 E CA 1.369 57.705 56.400 -0.107 0.000 0.819 353 E CB -0.084 29.595 29.700 -0.035 0.000 0.735 353 E HN 0.328 nan 8.360 nan 0.000 0.469 354 M N -0.534 118.911 119.600 -0.259 0.000 2.254 354 M HA 0.005 4.483 4.480 -0.002 0.000 0.265 354 M C 2.419 178.564 176.300 -0.259 0.000 1.066 354 M CA 1.245 56.369 55.300 -0.295 0.000 1.123 354 M CB -1.270 30.793 32.600 -0.895 0.000 1.388 354 M HN 0.228 nan 8.290 nan 0.000 0.425 355 G N 1.848 110.466 108.800 -0.304 0.000 2.485 355 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.221 355 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.221 355 G C 1.553 176.348 174.900 -0.176 0.000 1.115 355 G CA 1.329 46.319 45.100 -0.184 0.000 0.751 355 G HN 0.668 nan 8.290 nan 0.000 0.567 356 K N -0.956 119.254 120.400 -0.316 0.000 2.432 356 K HA 0.071 4.390 4.320 -0.002 0.000 0.196 356 K C 1.502 177.832 176.600 -0.450 0.000 1.038 356 K CA 0.741 56.778 56.287 -0.417 0.000 0.986 356 K CB -0.187 31.968 32.500 -0.575 0.000 0.782 356 K HN 0.384 nan 8.250 nan 0.000 0.485 357 Y N 1.431 121.710 120.300 -0.034 0.000 2.507 357 Y HA 0.293 4.843 4.550 -0.001 0.000 0.263 357 Y C 0.675 176.582 175.900 0.010 0.000 1.093 357 Y CA -0.704 57.389 58.100 -0.012 0.000 1.285 357 Y CB 0.211 38.661 38.460 -0.017 0.000 1.115 357 Y HN -0.149 nan 8.280 nan 0.000 0.533 358 L N 2.468 123.766 121.223 0.125 0.000 2.499 358 L HA 0.087 4.426 4.340 -0.002 0.000 0.273 358 L C 0.386 177.311 176.870 0.091 0.000 1.195 358 L CA 0.179 55.087 54.840 0.113 0.000 0.882 358 L CB 0.224 42.347 42.059 0.108 0.000 1.133 358 L HN 0.063 nan 8.230 nan 0.000 0.483 359 R N 1.907 122.464 120.500 0.095 0.000 2.943 359 R HA 0.280 4.618 4.340 -0.002 0.000 0.246 359 R C 0.761 177.113 176.300 0.087 0.000 1.201 359 R CA -1.028 55.135 56.100 0.106 0.000 1.056 359 R CB 0.505 30.883 30.300 0.130 0.000 1.243 359 R HN 0.385 nan 8.270 nan 0.000 0.498 360 L N 2.142 123.429 121.223 0.107 0.000 2.043 360 L HA -0.101 4.238 4.340 -0.002 0.000 0.212 360 L C -0.975 175.944 176.870 0.081 0.000 1.075 360 L CA 2.121 57.005 54.840 0.072 0.000 0.752 360 L CB -1.133 40.955 42.059 0.048 0.000 0.891 360 L HN 0.482 nan 8.230 nan 0.000 0.432 361 P HA -0.171 nan 4.420 nan 0.000 0.216 361 P C 1.335 178.629 177.300 -0.010 0.000 1.150 361 P CA 1.302 64.241 63.100 -0.269 0.000 0.837 361 P CB 0.083 31.478 31.700 -0.508 0.000 0.786 362 Q N -1.011 118.796 119.800 0.012 0.000 2.096 362 Q HA -0.007 4.331 4.340 -0.002 0.000 0.197 362 Q C 2.162 178.202 176.000 0.067 0.000 0.964 362 Q CA 1.124 56.956 55.803 0.048 0.000 0.838 362 Q CB -1.098 27.681 28.738 0.070 0.000 0.906 362 Q HN 0.213 nan 8.270 nan 0.000 0.444 363 L N -0.598 120.665 121.223 0.068 0.000 2.046 363 L HA -0.166 4.172 4.340 -0.002 0.000 0.208 363 L C 2.141 179.032 176.870 0.035 0.000 1.077 363 L CA 0.789 55.661 54.840 0.053 0.000 0.747 363 L CB -0.564 41.520 42.059 0.042 0.000 0.896 363 L HN 0.091 nan 8.230 nan 0.000 0.432 364 V N 0.052 119.995 119.914 0.047 0.000 2.407 364 V HA -0.317 3.802 4.120 -0.002 0.000 0.248 364 V C 2.151 178.283 176.094 0.064 0.000 1.055 364 V CA 2.158 64.462 62.300 0.007 0.000 1.049 364 V CB -0.472 31.335 31.823 -0.027 0.000 0.662 364 V HN 0.514 nan 8.190 nan 0.000 0.455 365 D N -0.597 119.866 120.400 0.104 0.000 2.178 365 D HA -0.199 4.440 4.640 -0.002 0.000 0.201 365 D C 2.157 178.497 176.300 0.067 0.000 0.980 365 D CA 1.432 55.485 54.000 0.088 0.000 0.842 365 D CB -0.078 40.767 40.800 0.075 0.000 0.948 365 D HN 0.384 nan 8.370 nan 0.000 0.472 366 M N -0.096 119.537 119.600 0.055 0.000 2.132 366 M HA -0.040 4.438 4.480 -0.002 0.000 0.263 366 M C 2.359 178.703 176.300 0.074 0.000 1.065 366 M CA 1.333 56.659 55.300 0.043 0.000 1.122 366 M CB -0.151 32.466 32.600 0.029 0.000 1.365 366 M HN 0.115 nan 8.290 nan 0.000 0.411 367 A N 0.552 123.421 122.820 0.082 0.000 1.902 367 A HA -0.070 4.249 4.320 -0.002 0.000 0.217 367 A C 2.382 180.133 177.584 0.278 0.000 1.181 367 A CA 1.923 54.059 52.037 0.165 0.000 0.623 367 A CB -0.969 18.077 19.000 0.078 0.000 0.818 367 A HN 0.488 nan 8.150 nan 0.000 0.443 368 A N -0.677 122.243 122.820 0.167 0.000 1.940 368 A HA -0.236 4.083 4.320 -0.002 0.000 0.219 368 A C 2.126 179.776 177.584 0.109 0.000 1.176 368 A CA 1.751 53.869 52.037 0.135 0.000 0.631 368 A CB -0.566 18.489 19.000 0.091 0.000 0.814 368 A HN 0.676 nan 8.150 nan 0.000 0.446 369 Q N -0.677 119.180 119.800 0.095 0.000 2.079 369 Q HA -0.067 4.272 4.340 -0.002 0.000 0.200 369 Q C 2.042 178.085 176.000 0.072 0.000 0.974 369 Q CA 1.448 57.295 55.803 0.073 0.000 0.840 369 Q CB -0.288 28.479 28.738 0.047 0.000 0.898 369 Q HN 0.741 nan 8.270 nan 0.000 0.430 370 I N 0.688 121.323 120.570 0.110 0.000 2.226 370 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 370 I C 2.416 178.547 176.117 0.023 0.000 1.100 370 I CA 0.964 62.331 61.300 0.111 0.000 1.374 370 I CB -0.376 37.775 38.000 0.250 0.000 1.057 370 I HN 0.158 nan 8.210 nan 0.000 0.413 371 A N -0.328 122.519 122.820 0.045 0.000 1.933 371 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 371 A C 2.480 179.996 177.584 -0.113 0.000 1.175 371 A CA 2.221 54.148 52.037 -0.185 0.000 0.628 371 A CB -0.776 18.151 19.000 -0.122 0.000 0.814 371 A HN 0.413 nan 8.150 nan 0.000 0.444 372 S N -0.655 115.032 115.700 -0.021 0.000 2.368 372 S HA -0.027 4.442 4.470 -0.002 0.000 0.225 372 S C 2.031 176.581 174.600 -0.083 0.000 1.030 372 S CA 1.750 59.956 58.200 0.011 0.000 0.999 372 S CB -0.629 62.627 63.200 0.093 0.000 0.844 372 S HN 0.678 nan 8.310 nan 0.000 0.459 373 G N 1.019 109.764 108.800 -0.092 0.000 2.408 373 G HA2 -0.096 3.862 3.960 -0.002 0.000 0.217 373 G HA3 -0.096 3.862 3.960 -0.002 0.000 0.217 373 G C 1.405 176.175 174.900 -0.218 0.000 1.150 373 G CA 0.708 45.706 45.100 -0.171 0.000 0.776 373 G HN 0.425 nan 8.290 nan 0.000 0.542 374 M N 1.116 120.496 119.600 -0.366 0.000 2.394 374 M HA 0.213 4.692 4.480 -0.002 0.000 0.264 374 M C 2.841 178.851 176.300 -0.483 0.000 1.073 374 M CA 0.626 55.522 55.300 -0.674 0.000 1.111 374 M CB -0.861 30.743 32.600 -1.659 0.000 1.401 374 M HN 0.308 nan 8.290 nan 0.000 0.448 375 A N -0.859 121.820 122.820 -0.236 0.000 1.930 375 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 375 A C 2.114 179.683 177.584 -0.024 0.000 1.175 375 A CA 1.207 53.236 52.037 -0.014 0.000 0.627 375 A CB -0.983 18.038 19.000 0.035 0.000 0.815 375 A HN 0.497 nan 8.150 nan 0.000 0.443 376 Y N 0.549 120.697 120.300 -0.254 0.000 2.200 376 Y HA -0.141 4.408 4.550 -0.002 0.000 0.290 376 Y C 2.202 178.037 175.900 -0.108 0.000 1.137 376 Y CA 1.848 59.799 58.100 -0.248 0.000 1.163 376 Y CB -0.343 37.746 38.460 -0.619 0.000 0.988 376 Y HN 0.044 nan 8.280 nan 0.000 0.518 377 V N 0.853 120.681 119.914 -0.144 0.000 2.490 377 V HA -0.277 3.841 4.120 -0.002 0.000 0.250 377 V C 2.349 178.418 176.094 -0.042 0.000 1.061 377 V CA 2.196 64.430 62.300 -0.110 0.000 1.064 377 V CB -0.636 31.216 31.823 0.048 0.000 0.670 377 V HN 0.503 nan 8.190 nan 0.000 0.461 378 E N 0.266 120.455 120.200 -0.017 0.000 2.028 378 E HA -0.210 4.139 4.350 -0.002 0.000 0.191 378 E C 2.497 179.104 176.600 0.011 0.000 0.988 378 E CA 1.118 57.559 56.400 0.068 0.000 0.799 378 E CB -0.053 29.742 29.700 0.159 0.000 0.755 378 E HN 0.505 nan 8.360 nan 0.000 0.447 379 R N -0.322 120.154 120.500 -0.039 0.000 2.105 379 R HA -0.082 4.256 4.340 -0.002 0.000 0.239 379 R C 2.063 178.315 176.300 -0.080 0.000 1.135 379 R CA 1.243 57.316 56.100 -0.046 0.000 0.967 379 R CB -0.132 30.147 30.300 -0.035 0.000 0.861 379 R HN 0.312 nan 8.270 nan 0.000 0.442 380 M N 0.767 120.270 119.600 -0.161 0.000 2.618 380 M HA 0.023 4.502 4.480 -0.002 0.000 0.240 380 M C -0.076 176.236 176.300 0.020 0.000 1.123 380 M CA 0.443 55.698 55.300 -0.075 0.000 1.060 380 M CB -0.581 31.922 32.600 -0.163 0.000 1.535 380 M HN 0.153 nan 8.290 nan 0.000 0.507 381 N N 0.087 118.778 118.700 -0.015 0.000 2.754 381 N HA -0.226 4.513 4.740 -0.002 0.000 0.248 381 N C -0.986 174.444 175.510 -0.133 0.000 1.093 381 N CA 0.777 53.789 53.050 -0.063 0.000 0.699 381 N CB -1.733 36.684 38.487 -0.116 0.000 1.016 381 N HN 0.392 nan 8.380 nan 0.000 0.552 382 Y N -0.865 119.414 120.300 -0.036 0.000 2.568 382 Y HA 0.661 5.210 4.550 -0.002 0.000 0.327 382 Y C 0.863 176.801 175.900 0.063 0.000 1.163 382 Y CA -0.730 57.367 58.100 -0.005 0.000 1.219 382 Y CB 1.405 39.840 38.460 -0.043 0.000 1.308 382 Y HN -0.172 nan 8.280 nan 0.000 0.503 383 V N 0.202 120.285 119.914 0.282 0.000 2.709 383 V HA 0.150 4.269 4.120 -0.002 0.000 0.308 383 V C -0.157 176.101 176.094 0.274 0.000 1.062 383 V CA -0.700 61.754 62.300 0.256 0.000 0.901 383 V CB 1.637 33.584 31.823 0.208 0.000 1.003 383 V HN 0.931 nan 8.190 nan 0.000 0.425 384 H N 3.370 122.561 119.070 0.202 0.000 2.344 384 H HA 0.163 4.718 4.556 -0.002 0.000 0.307 384 H C 1.522 176.903 175.328 0.088 0.000 1.057 384 H CA 1.850 57.990 56.048 0.154 0.000 1.373 384 H CB 0.217 30.020 29.762 0.068 0.000 1.421 384 H HN 0.667 nan 8.280 nan 0.000 0.532 385 R N -1.497 119.168 120.500 0.275 0.000 3.785 385 R HA -0.177 4.162 4.340 -0.002 0.000 0.476 385 R C -0.516 175.919 176.300 0.225 0.000 0.905 385 R CA 1.190 57.409 56.100 0.199 0.000 1.412 385 R CB -1.726 28.478 30.300 -0.160 0.000 2.077 385 R HN 0.399 nan 8.270 nan 0.000 0.504 386 D N 0.093 120.704 120.400 0.351 0.000 2.914 386 D HA 0.146 4.785 4.640 -0.002 0.000 0.349 386 D C -1.068 175.379 176.300 0.245 0.000 1.540 386 D CA -0.426 53.723 54.000 0.248 0.000 0.778 386 D CB 0.400 41.242 40.800 0.071 0.000 1.213 386 D HN 0.033 nan 8.370 nan 0.000 0.451 387 L N 2.517 123.874 121.223 0.222 0.000 2.410 387 L HA 0.418 4.757 4.340 -0.002 0.000 0.273 387 L C 0.084 176.982 176.870 0.048 0.000 1.144 387 L CA 0.787 55.607 54.840 -0.034 0.000 0.863 387 L CB -0.141 41.947 42.059 0.049 0.000 1.140 387 L HN 0.311 nan 8.230 nan 0.000 0.463 388 R N 3.468 123.922 120.500 -0.078 0.000 2.828 388 R HA 0.519 4.857 4.340 -0.002 0.000 0.280 388 R C -0.029 176.199 176.300 -0.121 0.000 1.020 388 R CA -0.338 55.688 56.100 -0.124 0.000 0.855 388 R CB 0.063 29.951 30.300 -0.687 0.000 1.278 388 R HN 0.384 nan 8.270 nan 0.000 0.495 389 A N 0.944 123.741 122.820 -0.038 0.000 1.986 389 A HA -0.102 4.216 4.320 -0.002 0.000 0.220 389 A C 2.021 179.561 177.584 -0.073 0.000 1.171 389 A CA 2.181 54.205 52.037 -0.022 0.000 0.640 389 A CB -0.811 18.222 19.000 0.056 0.000 0.811 389 A HN 0.857 nan 8.150 nan 0.000 0.451 390 A N -0.890 121.846 122.820 -0.141 0.000 2.209 390 A HA 0.003 4.322 4.320 -0.002 0.000 0.212 390 A C 1.333 178.842 177.584 -0.125 0.000 1.158 390 A CA 1.037 52.997 52.037 -0.128 0.000 0.742 390 A CB -0.247 18.650 19.000 -0.172 0.000 0.790 390 A HN 0.474 nan 8.150 nan 0.000 0.472 391 N N -0.176 118.439 118.700 -0.142 0.000 2.234 391 N HA 0.220 4.959 4.740 -0.002 0.000 0.227 391 N C -0.682 174.740 175.510 -0.146 0.000 1.151 391 N CA 0.119 53.089 53.050 -0.134 0.000 0.865 391 N CB 0.769 39.182 38.487 -0.123 0.000 1.066 391 N HN 0.225 nan 8.380 nan 0.000 0.515 392 I N 1.497 121.996 120.570 -0.118 0.000 2.474 392 I HA 0.390 4.559 4.170 -0.002 0.000 0.294 392 I C 0.068 176.124 176.117 -0.101 0.000 1.005 392 I CA -0.569 60.665 61.300 -0.109 0.000 1.113 392 I CB 1.892 39.845 38.000 -0.079 0.000 1.289 392 I HN -0.236 nan 8.210 nan 0.000 0.436 393 L N 5.666 126.822 121.223 -0.112 0.000 2.325 393 L HA 0.627 4.966 4.340 -0.002 0.000 0.278 393 L C -0.434 176.338 176.870 -0.164 0.000 1.023 393 L CA -0.982 53.779 54.840 -0.131 0.000 0.811 393 L CB 2.237 44.216 42.059 -0.134 0.000 1.249 393 L HN 0.203 nan 8.230 nan 0.000 0.431 394 V N 1.437 121.220 119.914 -0.217 0.000 2.483 394 V HA 0.729 4.848 4.120 -0.002 0.000 0.295 394 V C 0.518 176.443 176.094 -0.282 0.000 1.035 394 V CA -0.334 61.782 62.300 -0.307 0.000 0.896 394 V CB 1.454 32.938 31.823 -0.566 0.000 0.986 394 V HN 0.935 nan 8.190 nan 0.000 0.447 395 G N 2.337 110.995 108.800 -0.238 0.000 3.107 395 G HA2 0.551 4.510 3.960 -0.002 0.000 0.232 395 G HA3 0.551 4.510 3.960 -0.002 0.000 0.232 395 G C -0.586 174.227 174.900 -0.144 0.000 1.339 395 G CA -0.535 44.457 45.100 -0.181 0.000 1.033 395 G HN 0.527 nan 8.290 nan 0.000 0.567 396 E N 0.219 120.372 120.200 -0.078 0.000 2.408 396 E HA 0.054 4.403 4.350 -0.002 0.000 0.259 396 E C 0.294 176.870 176.600 -0.041 0.000 1.110 396 E CA -0.027 56.349 56.400 -0.039 0.000 0.929 396 E CB 0.667 30.366 29.700 -0.003 0.000 0.971 396 E HN 0.562 nan 8.360 nan 0.000 0.438 397 N N 0.805 119.493 118.700 -0.019 0.000 2.714 397 N HA -0.265 4.474 4.740 -0.002 0.000 0.250 397 N C -0.293 175.198 175.510 -0.031 0.000 1.117 397 N CA 0.908 53.951 53.050 -0.012 0.000 0.719 397 N CB -1.237 37.245 38.487 -0.008 0.000 1.081 397 N HN 0.645 nan 8.380 nan 0.000 0.557 398 L N -3.388 117.793 121.223 -0.069 0.000 4.040 398 L HA -0.276 4.063 4.340 -0.002 0.000 0.410 398 L C -0.285 176.518 176.870 -0.112 0.000 1.187 398 L CA 0.473 55.242 54.840 -0.118 0.000 0.956 398 L CB -1.925 40.112 42.059 -0.037 0.000 2.022 398 L HN 0.115 nan 8.230 nan 0.000 0.897 399 V N -0.142 119.710 119.914 -0.104 0.000 2.572 399 V HA 0.055 4.173 4.120 -0.002 0.000 0.291 399 V C 0.807 176.835 176.094 -0.110 0.000 1.039 399 V CA 0.122 62.374 62.300 -0.080 0.000 1.055 399 V CB 1.270 33.055 31.823 -0.063 0.000 0.969 399 V HN 0.379 nan 8.190 nan 0.000 0.482 400 C N 5.878 125.133 119.300 -0.076 0.000 2.417 400 C HA 0.659 5.118 4.460 -0.002 0.000 0.324 400 C C 0.085 175.046 174.990 -0.048 0.000 1.240 400 C CA -1.169 57.801 59.018 -0.080 0.000 1.632 400 C CB 0.926 28.632 27.740 -0.056 0.000 2.241 400 C HN 0.883 nan 8.230 nan 0.000 0.499 401 K N 1.765 122.129 120.400 -0.061 0.000 2.464 401 K HA 0.601 4.920 4.320 -0.002 0.000 0.253 401 K C -1.228 175.339 176.600 -0.056 0.000 0.933 401 K CA -0.638 55.627 56.287 -0.036 0.000 0.801 401 K CB 2.135 34.617 32.500 -0.031 0.000 1.271 401 K HN 0.390 nan 8.250 nan 0.000 0.430 402 V N 2.108 121.997 119.914 -0.043 0.000 2.637 402 V HA 0.370 4.488 4.120 -0.002 0.000 0.296 402 V C 0.233 176.249 176.094 -0.130 0.000 1.046 402 V CA 0.122 62.342 62.300 -0.133 0.000 1.066 402 V CB 0.834 32.571 31.823 -0.144 0.000 0.968 402 V HN 0.967 nan 8.190 nan 0.000 0.483 403 A N 3.252 125.930 122.820 -0.235 0.000 2.507 403 A HA 0.726 5.044 4.320 -0.002 0.000 0.284 403 A C -0.063 177.348 177.584 -0.289 0.000 1.281 403 A CA -0.358 51.561 52.037 -0.197 0.000 0.744 403 A CB 0.804 19.737 19.000 -0.111 0.000 1.332 403 A HN 0.816 nan 8.150 nan 0.000 0.454 404 D N -1.625 118.672 120.400 -0.173 0.000 3.278 404 D HA -0.155 4.483 4.640 -0.002 0.000 0.233 404 D C -0.753 175.368 176.300 -0.298 0.000 1.149 404 D CA 0.678 54.588 54.000 -0.151 0.000 0.957 404 D CB -1.226 39.512 40.800 -0.102 0.000 0.913 404 D HN 0.415 nan 8.370 nan 0.000 0.409 405 F N 0.268 120.126 119.950 -0.152 0.000 2.701 405 F HA 0.344 4.870 4.527 -0.001 0.000 0.295 405 F C 2.255 177.908 175.800 -0.246 0.000 1.165 405 F CA 0.204 58.033 58.000 -0.285 0.000 1.399 405 F CB 0.341 39.213 39.000 -0.213 0.000 0.996 405 F HN 0.355 nan 8.300 nan 0.000 0.513 406 G N 0.175 108.923 108.800 -0.087 0.000 2.475 406 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.220 406 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.220 406 G C 1.359 176.212 174.900 -0.078 0.000 1.125 406 G CA 0.793 45.850 45.100 -0.071 0.000 0.755 406 G HN 0.439 nan 8.290 nan 0.000 0.565 407 L N 0.272 121.420 121.223 -0.126 0.000 2.959 407 L HA 0.445 4.784 4.340 -0.002 0.000 0.259 407 L C 1.210 178.001 176.870 -0.132 0.000 1.185 407 L CA -0.559 54.200 54.840 -0.133 0.000 0.998 407 L CB 0.412 42.370 42.059 -0.169 0.000 1.337 407 L HN 0.180 nan 8.230 nan 0.000 0.555 408 A N 1.254 124.019 122.820 -0.093 0.000 2.425 408 A HA 0.739 5.058 4.320 -0.002 0.000 0.249 408 A C 0.462 178.082 177.584 0.059 0.000 1.084 408 A CA 0.474 52.514 52.037 0.006 0.000 0.781 408 A CB 0.249 19.350 19.000 0.169 0.000 1.019 408 A HN 0.410 nan 8.150 nan 0.000 0.490 409 R N 0.973 121.549 120.500 0.127 0.000 2.762 409 R HA 0.671 5.009 4.340 -0.002 0.000 0.271 409 R C -1.000 175.368 176.300 0.115 0.000 1.038 409 R CA -0.369 55.809 56.100 0.130 0.000 0.906 409 R CB -0.031 30.284 30.300 0.025 0.000 1.259 409 R HN 0.766 nan 8.270 nan 0.000 0.457 425 P HA 0.185 nan 4.420 nan 0.000 0.257 425 P C 1.090 178.546 177.300 0.259 0.000 1.227 425 P CA 0.171 63.403 63.100 0.220 0.000 0.981 425 P CB 0.320 32.173 31.700 0.256 0.000 1.044 426 I N 2.600 123.254 120.570 0.139 0.000 2.399 426 I HA -0.229 3.940 4.170 -0.002 0.000 0.254 426 I C 1.888 178.034 176.117 0.048 0.000 1.146 426 I CA 1.406 62.734 61.300 0.046 0.000 1.412 426 I CB -1.149 36.824 38.000 -0.045 0.000 1.076 426 I HN 0.362 nan 8.210 nan 0.000 0.432 427 K N -0.830 119.646 120.400 0.126 0.000 2.288 427 K HA -0.134 4.184 4.320 -0.002 0.000 0.201 427 K C 1.783 178.397 176.600 0.022 0.000 1.048 427 K CA 0.897 57.192 56.287 0.013 0.000 0.956 427 K CB 0.025 32.454 32.500 -0.120 0.000 0.746 427 K HN 0.434 nan 8.250 nan 0.000 0.461 428 W N 1.098 122.529 121.300 0.218 0.000 3.058 428 W HA 0.116 4.774 4.660 -0.004 0.000 0.306 428 W C -0.033 176.658 176.519 0.287 0.000 1.188 428 W CA -0.012 57.502 57.345 0.282 0.000 1.651 428 W CB 0.570 30.158 29.460 0.214 0.000 1.051 428 W HN -0.206 nan 8.180 nan 0.000 0.592 429 T N 1.694 116.428 114.554 0.300 0.000 2.771 429 T HA 0.492 4.841 4.350 -0.002 0.000 0.291 429 T C 0.389 174.848 174.700 -0.401 0.000 0.954 429 T CA -0.312 61.826 62.100 0.064 0.000 1.045 429 T CB 1.938 70.839 68.868 0.056 0.000 0.917 429 T HN -0.009 nan 8.240 nan 0.000 0.484 430 A N 5.426 127.880 122.820 -0.611 0.000 2.531 430 A HA 0.314 4.633 4.320 -0.002 0.000 0.236 430 A C -1.062 175.980 177.584 -0.904 0.000 1.062 430 A CA -1.081 50.190 52.037 -1.277 0.000 0.760 430 A CB -0.197 18.473 19.000 -0.551 0.000 0.995 430 A HN 0.534 nan 8.150 nan 0.000 0.501 431 P HA -0.267 nan 4.420 nan 0.000 0.215 431 P C 1.480 178.492 177.300 -0.481 0.000 1.163 431 P CA 1.869 64.608 63.100 -0.602 0.000 0.894 431 P CB 0.053 31.457 31.700 -0.493 0.000 0.791 432 E N 0.032 120.006 120.200 -0.377 0.000 2.209 432 E HA -0.184 4.164 4.350 -0.002 0.000 0.196 432 E C 1.803 178.197 176.600 -0.344 0.000 0.993 432 E CA 1.880 58.133 56.400 -0.245 0.000 0.819 432 E CB -1.123 28.530 29.700 -0.079 0.000 0.745 432 E HN 0.197 nan 8.360 nan 0.000 0.477 433 A N 1.663 124.173 122.820 -0.516 0.000 1.898 433 A HA 0.282 4.600 4.320 -0.002 0.000 0.214 433 A C 2.468 179.647 177.584 -0.675 0.000 1.183 433 A CA 1.573 53.084 52.037 -0.877 0.000 0.622 433 A CB -0.538 17.669 19.000 -1.321 0.000 0.824 433 A HN 0.389 nan 8.150 nan 0.000 0.444 434 A N -0.726 121.808 122.820 -0.477 0.000 2.066 434 A HA 0.194 4.513 4.320 -0.002 0.000 0.218 434 A C 2.050 179.459 177.584 -0.292 0.000 1.157 434 A CA 1.182 53.047 52.037 -0.287 0.000 0.670 434 A CB -0.343 18.506 19.000 -0.252 0.000 0.804 434 A HN 0.450 nan 8.150 nan 0.000 0.453 435 L N -2.857 118.090 121.223 -0.460 0.000 2.265 435 L HA 0.067 4.405 4.340 -0.002 0.000 0.195 435 L C 1.200 177.759 176.870 -0.517 0.000 1.083 435 L CA 0.664 55.123 54.840 -0.634 0.000 0.798 435 L CB -0.193 41.162 42.059 -1.173 0.000 0.989 435 L HN 0.443 nan 8.230 nan 0.000 0.472 436 Y N -0.039 120.201 120.300 -0.099 0.000 2.658 436 Y HA 0.431 4.980 4.550 -0.002 0.000 0.276 436 Y C 1.486 177.359 175.900 -0.044 0.000 1.167 436 Y CA -0.537 57.526 58.100 -0.061 0.000 1.230 436 Y CB -0.357 38.066 38.460 -0.061 0.000 1.144 436 Y HN 0.238 nan 8.280 nan 0.000 0.529 437 G N 1.332 110.143 108.800 0.017 0.000 2.233 437 G HA2 -0.385 3.574 3.960 -0.002 0.000 0.270 437 G HA3 -0.385 3.574 3.960 -0.002 0.000 0.270 437 G C 0.476 175.435 174.900 0.098 0.000 1.011 437 G CA -0.035 45.129 45.100 0.108 0.000 0.762 437 G HN 0.462 nan 8.290 nan 0.000 0.511 438 R N -0.264 120.198 120.500 -0.062 0.000 2.893 438 R HA 0.381 4.720 4.340 -0.002 0.000 0.243 438 R C -0.445 175.786 176.300 -0.116 0.000 1.481 438 R CA -0.263 55.826 56.100 -0.019 0.000 1.250 438 R CB -0.085 30.219 30.300 0.007 0.000 1.213 438 R HN 0.230 nan 8.270 nan 0.000 0.609 439 F N 1.127 121.106 119.950 0.048 0.000 2.411 439 F HA 0.237 4.763 4.527 -0.003 0.000 0.350 439 F C 1.205 177.049 175.800 0.073 0.000 1.114 439 F CA -0.073 57.964 58.000 0.063 0.000 1.135 439 F CB 1.445 40.484 39.000 0.065 0.000 1.120 439 F HN 0.311 nan 8.300 nan 0.000 0.495 440 T N -0.127 114.569 114.554 0.236 0.000 2.778 440 T HA 0.324 4.673 4.350 -0.002 0.000 0.293 440 T C 0.430 175.261 174.700 0.219 0.000 1.144 440 T CA -0.705 61.506 62.100 0.184 0.000 1.010 440 T CB 1.045 69.984 68.868 0.118 0.000 1.325 440 T HN 0.369 nan 8.240 nan 0.000 0.515 441 I N 0.660 121.348 120.570 0.197 0.000 2.700 441 I HA 0.035 4.203 4.170 -0.002 0.000 0.261 441 I C 1.820 178.086 176.117 0.249 0.000 1.219 441 I CA 1.386 62.842 61.300 0.260 0.000 1.463 441 I CB -0.417 37.721 38.000 0.231 0.000 1.092 441 I HN 0.495 nan 8.210 nan 0.000 0.452 442 K N 0.100 120.599 120.400 0.165 0.000 2.243 442 K HA 0.086 4.405 4.320 -0.002 0.000 0.201 442 K C 2.174 178.895 176.600 0.201 0.000 1.051 442 K CA 1.198 57.561 56.287 0.127 0.000 0.970 442 K CB -0.370 32.182 32.500 0.085 0.000 0.755 442 K HN 0.515 nan 8.250 nan 0.000 0.465 443 S N 1.020 116.848 115.700 0.212 0.000 2.436 443 S HA -0.064 4.405 4.470 -0.002 0.000 0.228 443 S C 1.394 176.217 174.600 0.372 0.000 1.014 443 S CA 0.742 59.078 58.200 0.227 0.000 0.950 443 S CB -0.042 63.206 63.200 0.079 0.000 0.784 443 S HN 0.099 nan 8.310 nan 0.000 0.504 444 D N 1.706 122.345 120.400 0.399 0.000 2.178 444 D HA 0.022 4.660 4.640 -0.002 0.000 0.202 444 D C 1.976 178.627 176.300 0.585 0.000 0.974 444 D CA 0.612 54.916 54.000 0.506 0.000 0.841 444 D CB -0.297 40.827 40.800 0.539 0.000 0.953 444 D HN 0.299 nan 8.370 nan 0.000 0.478 445 V N 0.820 120.941 119.914 0.345 0.000 2.515 445 V HA -0.166 3.953 4.120 -0.002 0.000 0.250 445 V C 2.107 178.368 176.094 0.279 0.000 1.058 445 V CA 0.947 63.275 62.300 0.047 0.000 1.064 445 V CB -0.342 31.312 31.823 -0.281 0.000 0.675 445 V HN 0.386 nan 8.190 nan 0.000 0.461 446 W N 1.232 122.663 121.300 0.218 0.000 2.354 446 W HA -0.193 4.465 4.660 -0.003 0.000 0.315 446 W C 2.500 179.273 176.519 0.423 0.000 1.206 446 W CA 2.063 59.606 57.345 0.330 0.000 1.290 446 W CB -0.634 28.985 29.460 0.264 0.000 1.152 446 W HN 0.319 nan 8.180 nan 0.000 0.489 447 S N 0.861 117.008 115.700 0.746 0.000 2.370 447 S HA -0.250 4.218 4.470 -0.002 0.000 0.226 447 S C 1.593 176.510 174.600 0.528 0.000 1.033 447 S CA 1.720 60.316 58.200 0.661 0.000 1.011 447 S CB -1.101 62.446 63.200 0.579 0.000 0.852 447 S HN 0.311 nan 8.310 nan 0.000 0.457 448 F N 2.531 122.695 119.950 0.357 0.000 2.126 448 F HA -0.061 4.466 4.527 -0.001 0.000 0.299 448 F C 2.313 178.197 175.800 0.140 0.000 1.096 448 F CA 1.245 59.404 58.000 0.266 0.000 1.255 448 F CB -1.020 38.184 39.000 0.340 0.000 0.997 448 F HN 0.224 nan 8.300 nan 0.000 0.479 449 G N 0.954 109.816 108.800 0.103 0.000 2.440 449 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.218 449 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.218 449 G C 1.656 176.624 174.900 0.112 0.000 1.154 449 G CA 1.155 46.118 45.100 -0.227 0.000 0.767 449 G HN 0.357 nan 8.290 nan 0.000 0.552 450 I N 0.675 121.484 120.570 0.399 0.000 2.252 450 I HA -0.070 4.099 4.170 -0.002 0.000 0.245 450 I C 2.607 178.803 176.117 0.132 0.000 1.102 450 I CA 0.672 62.120 61.300 0.247 0.000 1.385 450 I CB -1.177 36.874 38.000 0.086 0.000 1.064 450 I HN 0.171 nan 8.210 nan 0.000 0.414 451 L N 1.170 122.481 121.223 0.147 0.000 2.127 451 L HA -0.150 4.188 4.340 -0.002 0.000 0.211 451 L C 2.274 179.078 176.870 -0.110 0.000 1.089 451 L CA 1.712 56.593 54.840 0.068 0.000 0.757 451 L CB -0.856 41.193 42.059 -0.016 0.000 0.899 451 L HN 0.135 nan 8.230 nan 0.000 0.434 452 L N -0.664 120.404 121.223 -0.259 0.000 2.141 452 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 452 L C 2.475 179.282 176.870 -0.105 0.000 1.094 452 L CA 1.601 56.285 54.840 -0.261 0.000 0.763 452 L CB -1.088 40.761 42.059 -0.349 0.000 0.908 452 L HN 0.529 nan 8.230 nan 0.000 0.437 453 T N -3.779 110.759 114.554 -0.027 0.000 2.904 453 T HA -0.129 4.220 4.350 -0.002 0.000 0.267 453 T C 1.569 176.270 174.700 0.002 0.000 1.059 453 T CA 0.816 62.919 62.100 0.005 0.000 1.137 453 T CB -0.137 68.746 68.868 0.025 0.000 0.879 453 T HN 0.348 nan 8.240 nan 0.000 0.467 454 E N 0.949 121.167 120.200 0.030 0.000 2.072 454 E HA 0.019 4.368 4.350 -0.002 0.000 0.191 454 E C 2.169 178.794 176.600 0.042 0.000 0.985 454 E CA 0.977 57.420 56.400 0.073 0.000 0.801 454 E CB -0.296 29.502 29.700 0.164 0.000 0.750 454 E HN 0.470 nan 8.360 nan 0.000 0.452 455 L N 0.636 121.865 121.223 0.010 0.000 2.141 455 L HA -0.130 4.208 4.340 -0.002 0.000 0.209 455 L C 2.584 179.458 176.870 0.007 0.000 1.094 455 L CA 1.496 56.339 54.840 0.004 0.000 0.763 455 L CB -0.373 41.665 42.059 -0.035 0.000 0.908 455 L HN 0.279 nan 8.230 nan 0.000 0.437 456 T N -5.822 108.729 114.554 -0.005 0.000 3.107 456 T HA -0.012 4.337 4.350 -0.002 0.000 0.249 456 T C 1.259 175.964 174.700 0.008 0.000 1.096 456 T CA 0.724 62.826 62.100 0.002 0.000 1.012 456 T CB -0.236 68.628 68.868 -0.008 0.000 0.977 456 T HN 0.356 nan 8.240 nan 0.000 0.527 457 T N -1.063 113.496 114.554 0.009 0.000 3.182 457 T HA 0.324 4.672 4.350 -0.002 0.000 0.277 457 T C 0.222 174.928 174.700 0.010 0.000 1.013 457 T CA -0.708 61.396 62.100 0.006 0.000 0.900 457 T CB -0.125 68.743 68.868 -0.001 0.000 1.098 457 T HN 0.091 nan 8.240 nan 0.000 0.543 458 K N 1.166 121.576 120.400 0.016 0.000 3.071 458 K HA -0.164 4.155 4.320 -0.002 0.000 0.265 458 K C 1.068 177.684 176.600 0.027 0.000 1.060 458 K CA 0.797 57.093 56.287 0.015 0.000 0.767 458 K CB -2.449 30.045 32.500 -0.011 0.000 1.241 458 K HN 1.354 nan 8.250 nan 0.000 0.486 459 G N 0.072 108.901 108.800 0.048 0.000 2.160 459 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.244 459 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.244 459 G C -0.023 174.925 174.900 0.080 0.000 1.022 459 G CA 0.238 45.383 45.100 0.075 0.000 0.741 459 G HN 0.234 nan 8.290 nan 0.000 0.508 460 R N -0.385 120.148 120.500 0.056 0.000 2.539 460 R HA 0.437 4.775 4.340 -0.002 0.000 0.275 460 R C 0.921 177.263 176.300 0.071 0.000 1.077 460 R CA -0.679 55.450 56.100 0.049 0.000 1.097 460 R CB 0.753 31.062 30.300 0.017 0.000 1.018 460 R HN 0.165 nan 8.270 nan 0.000 0.483 461 V N 5.351 125.316 119.914 0.085 0.000 2.673 461 V HA 0.022 4.140 4.120 -0.002 0.000 0.303 461 V C -1.663 174.405 176.094 -0.044 0.000 1.046 461 V CA -0.795 61.563 62.300 0.097 0.000 1.126 461 V CB 0.411 32.310 31.823 0.127 0.000 0.934 461 V HN 0.613 nan 8.190 nan 0.000 0.487 462 P HA 0.114 nan 4.420 nan 0.000 0.271 462 P C -0.766 176.429 177.300 -0.175 0.000 1.233 462 P CA -0.079 62.803 63.100 -0.363 0.000 0.789 462 P CB 0.021 31.333 31.700 -0.647 0.000 0.951 463 Y N -2.410 117.810 120.300 -0.133 0.000 2.983 463 Y HA -0.168 4.380 4.550 -0.003 0.000 0.185 463 Y C -1.830 174.032 175.900 -0.063 0.000 1.476 463 Y CA -0.527 57.528 58.100 -0.074 0.000 0.866 463 Y CB -2.663 35.737 38.460 -0.100 0.000 1.331 463 Y HN 0.377 nan 8.280 nan 0.000 0.403 464 P HA 0.195 nan 4.420 nan 0.000 0.262 464 P C 1.108 178.421 177.300 0.022 0.000 1.182 464 P CA 1.881 64.993 63.100 0.020 0.000 0.761 464 P CB 0.795 32.496 31.700 0.002 0.000 0.795 465 G N 2.031 110.840 108.800 0.015 0.000 2.162 465 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.260 465 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.260 465 G C 0.039 174.932 174.900 -0.012 0.000 0.976 465 G CA -0.108 44.992 45.100 0.001 0.000 0.655 465 G HN 0.472 nan 8.290 nan 0.000 0.533 466 M N 0.731 120.330 119.600 -0.001 0.000 2.364 466 M HA 0.575 5.054 4.480 -0.002 0.000 0.334 466 M C 0.674 176.954 176.300 -0.034 0.000 1.107 466 M CA -0.993 54.286 55.300 -0.035 0.000 0.988 466 M CB 2.377 34.943 32.600 -0.056 0.000 1.673 466 M HN 0.322 nan 8.290 nan 0.000 0.441 467 V N 0.337 120.219 119.914 -0.053 0.000 2.863 467 V HA 0.415 4.534 4.120 -0.002 0.000 0.307 467 V C 0.860 176.909 176.094 -0.076 0.000 1.061 467 V CA -0.736 61.538 62.300 -0.044 0.000 1.024 467 V CB 0.783 32.585 31.823 -0.036 0.000 1.049 467 V HN 0.862 nan 8.190 nan 0.000 0.471 468 N N 1.415 120.081 118.700 -0.057 0.000 2.049 468 N HA -0.247 4.491 4.740 -0.002 0.000 0.198 468 N C 1.686 177.132 175.510 -0.107 0.000 1.030 468 N CA 2.365 55.368 53.050 -0.077 0.000 0.870 468 N CB -0.875 37.590 38.487 -0.036 0.000 1.045 468 N HN 0.854 nan 8.380 nan 0.000 0.434 469 R N 1.337 121.787 120.500 -0.083 0.000 2.096 469 R HA -0.030 4.308 4.340 -0.002 0.000 0.235 469 R C 1.873 178.109 176.300 -0.108 0.000 1.127 469 R CA 1.520 57.568 56.100 -0.086 0.000 0.968 469 R CB -0.481 29.782 30.300 -0.063 0.000 0.861 469 R HN 0.455 nan 8.270 nan 0.000 0.440 470 E N -0.733 119.397 120.200 -0.116 0.000 2.152 470 E HA -0.085 4.264 4.350 -0.002 0.000 0.192 470 E C 1.586 178.068 176.600 -0.196 0.000 0.983 470 E CA 1.029 57.346 56.400 -0.137 0.000 0.818 470 E CB 0.219 29.844 29.700 -0.125 0.000 0.758 470 E HN 0.229 nan 8.360 nan 0.000 0.467 471 V N 1.126 120.894 119.914 -0.244 0.000 2.379 471 V HA -0.234 3.885 4.120 -0.002 0.000 0.245 471 V C 2.364 178.272 176.094 -0.309 0.000 1.044 471 V CA 1.200 63.263 62.300 -0.394 0.000 1.036 471 V CB -0.363 31.141 31.823 -0.532 0.000 0.664 471 V HN 0.319 nan 8.190 nan 0.000 0.453 472 L N -0.185 120.903 121.223 -0.226 0.000 1.994 472 L HA -0.182 4.156 4.340 -0.002 0.000 0.208 472 L C 2.495 179.281 176.870 -0.139 0.000 1.071 472 L CA 1.790 56.520 54.840 -0.184 0.000 0.745 472 L CB -0.703 41.261 42.059 -0.157 0.000 0.892 472 L HN 0.348 nan 8.230 nan 0.000 0.431 473 D N -0.698 119.631 120.400 -0.119 0.000 2.117 473 D HA -0.190 4.449 4.640 -0.002 0.000 0.197 473 D C 2.318 178.578 176.300 -0.068 0.000 0.987 473 D CA 1.025 54.974 54.000 -0.084 0.000 0.829 473 D CB -0.148 40.606 40.800 -0.077 0.000 0.961 473 D HN 0.320 nan 8.370 nan 0.000 0.460 474 Q N 0.448 120.191 119.800 -0.094 0.000 2.046 474 Q HA -0.063 4.276 4.340 -0.002 0.000 0.200 474 Q C 2.588 178.624 176.000 0.059 0.000 0.975 474 Q CA 0.539 56.311 55.803 -0.053 0.000 0.836 474 Q CB -0.550 28.077 28.738 -0.184 0.000 0.896 474 Q HN 0.203 nan 8.270 nan 0.000 0.428 475 V N 1.784 121.710 119.914 0.021 0.000 2.490 475 V HA -0.199 3.920 4.120 -0.002 0.000 0.250 475 V C 2.205 178.343 176.094 0.073 0.000 1.061 475 V CA 1.535 63.892 62.300 0.094 0.000 1.064 475 V CB -0.369 31.473 31.823 0.031 0.000 0.670 475 V HN 0.284 nan 8.190 nan 0.000 0.461 476 E N 0.254 120.456 120.200 0.004 0.000 2.150 476 E HA -0.112 4.236 4.350 -0.002 0.000 0.193 476 E C 2.219 178.839 176.600 0.034 0.000 0.985 476 E CA 0.738 57.139 56.400 0.002 0.000 0.814 476 E CB -0.192 29.487 29.700 -0.034 0.000 0.752 476 E HN 0.571 nan 8.360 nan 0.000 0.466 477 R N -0.504 120.022 120.500 0.043 0.000 2.319 477 R HA 0.088 4.426 4.340 -0.002 0.000 0.204 477 R C 1.100 177.450 176.300 0.084 0.000 0.954 477 R CA 0.571 56.703 56.100 0.053 0.000 1.066 477 R CB 0.334 30.659 30.300 0.043 0.000 0.991 477 R HN 0.211 nan 8.270 nan 0.000 0.486 478 G N 0.369 109.233 108.800 0.106 0.000 2.179 478 G HA2 -0.328 3.630 3.960 -0.002 0.000 0.220 478 G HA3 -0.328 3.630 3.960 -0.002 0.000 0.220 478 G C -0.085 174.893 174.900 0.130 0.000 0.990 478 G CA -0.235 44.933 45.100 0.112 0.000 0.646 478 G HN 0.412 nan 8.290 nan 0.000 0.517 479 Y N 2.711 123.042 120.300 0.051 0.000 2.597 479 Y HA 0.553 5.101 4.550 -0.002 0.000 0.336 479 Y C 0.583 176.524 175.900 0.069 0.000 1.216 479 Y CA 0.079 58.212 58.100 0.055 0.000 1.463 479 Y CB 0.507 38.991 38.460 0.041 0.000 1.303 479 Y HN 0.209 nan 8.280 nan 0.000 0.576 480 R N 6.298 126.311 120.500 -0.810 0.000 2.604 480 R HA 0.287 4.626 4.340 -0.002 0.000 0.281 480 R C -0.924 174.904 176.300 -0.786 0.000 1.020 480 R CA -1.024 54.742 56.100 -0.556 0.000 0.899 480 R CB 1.764 31.980 30.300 -0.140 0.000 1.205 480 R HN 0.868 nan 8.270 nan 0.000 0.450 481 M N 4.304 123.568 119.600 -0.559 0.000 2.250 481 M HA 0.084 4.562 4.480 -0.002 0.000 0.337 481 M C -1.587 174.685 176.300 -0.047 0.000 1.161 481 M CA -0.506 54.607 55.300 -0.312 0.000 1.088 481 M CB 0.201 32.584 32.600 -0.362 0.000 1.639 481 M HN 0.204 nan 8.290 nan 0.000 0.447 482 P HA 0.077 nan 4.420 nan 0.000 0.276 482 P C -0.747 176.332 177.300 -0.369 0.000 1.261 482 P CA -0.688 62.306 63.100 -0.177 0.000 0.800 482 P CB 0.598 32.228 31.700 -0.117 0.000 1.066 483 C N 2.413 121.252 119.300 -0.768 0.000 2.601 483 C HA 0.127 4.586 4.460 -0.002 0.000 0.405 483 C C -1.871 172.982 174.990 -0.228 0.000 1.441 483 C CA -0.819 57.809 59.018 -0.649 0.000 1.555 483 C CB -1.859 25.579 27.740 -0.503 0.000 2.450 483 C HN 0.397 nan 8.230 nan 0.000 0.614 484 P HA 0.182 nan 4.420 nan 0.000 0.267 484 P C -2.473 174.804 177.300 -0.037 0.000 1.200 484 P CA -0.539 62.530 63.100 -0.052 0.000 0.772 484 P CB -0.092 31.597 31.700 -0.018 0.000 0.855 485 P HA -0.038 nan 4.420 nan 0.000 0.261 485 P C 0.012 177.319 177.300 0.011 0.000 1.183 485 P CA 0.738 63.832 63.100 -0.010 0.000 0.761 485 P CB -0.008 31.688 31.700 -0.008 0.000 0.785 486 E N -1.434 118.779 120.200 0.022 0.000 3.628 486 E HA -0.244 4.105 4.350 -0.002 0.000 0.309 486 E C -0.098 176.551 176.600 0.083 0.000 0.839 486 E CA 0.228 56.659 56.400 0.052 0.000 1.123 486 E CB -1.606 28.128 29.700 0.056 0.000 1.568 486 E HN 0.500 nan 8.360 nan 0.000 0.440 487 C N 1.428 120.763 119.300 0.059 0.000 2.369 487 C HA 0.435 4.894 4.460 -0.002 0.000 0.358 487 C C -2.120 172.927 174.990 0.095 0.000 1.274 487 C CA -1.855 57.208 59.018 0.075 0.000 1.935 487 C CB -0.030 27.732 27.740 0.038 0.000 2.431 487 C HN 0.018 nan 8.230 nan 0.000 0.545 488 P HA 0.109 nan 4.420 nan 0.000 0.266 488 P C 0.609 177.996 177.300 0.145 0.000 1.195 488 P CA 0.323 63.520 63.100 0.162 0.000 0.768 488 P CB 0.524 32.367 31.700 0.238 0.000 0.838 489 E N 1.256 121.529 120.200 0.122 0.000 2.118 489 E HA -0.157 4.192 4.350 -0.002 0.000 0.195 489 E C 1.867 178.555 176.600 0.146 0.000 0.992 489 E CA 1.820 58.298 56.400 0.131 0.000 0.804 489 E CB -0.685 29.073 29.700 0.096 0.000 0.741 489 E HN 0.568 nan 8.360 nan 0.000 0.458 490 S N 0.655 116.450 115.700 0.159 0.000 2.400 490 S HA -0.164 4.304 4.470 -0.002 0.000 0.232 490 S C 2.016 176.775 174.600 0.264 0.000 1.025 490 S CA 1.049 59.373 58.200 0.208 0.000 0.993 490 S CB -0.322 63.010 63.200 0.220 0.000 0.808 490 S HN 0.176 nan 8.310 nan 0.000 0.478 491 L N 1.483 122.849 121.223 0.239 0.000 2.131 491 L HA 0.089 4.428 4.340 -0.002 0.000 0.206 491 L C 2.515 179.377 176.870 -0.014 0.000 1.087 491 L CA 1.819 56.724 54.840 0.108 0.000 0.767 491 L CB -0.914 41.144 42.059 -0.003 0.000 0.917 491 L HN 0.525 nan 8.230 nan 0.000 0.441 492 H N -1.008 118.024 119.070 -0.064 0.000 2.423 492 H HA -0.135 4.420 4.556 -0.002 0.000 0.297 492 H C 1.287 176.504 175.328 -0.186 0.000 1.075 492 H CA 1.488 57.458 56.048 -0.131 0.000 1.342 492 H CB 0.301 30.025 29.762 -0.063 0.000 1.395 492 H HN 0.391 nan 8.280 nan 0.000 0.530 493 D N 0.864 121.138 120.400 -0.210 0.000 2.117 493 D HA -0.142 4.497 4.640 -0.002 0.000 0.197 493 D C 2.383 178.462 176.300 -0.369 0.000 0.987 493 D CA 0.519 54.356 54.000 -0.271 0.000 0.829 493 D CB -0.196 40.544 40.800 -0.099 0.000 0.961 493 D HN 0.321 nan 8.370 nan 0.000 0.460 494 L N 0.556 121.574 121.223 -0.340 0.000 2.046 494 L HA -0.139 4.199 4.340 -0.002 0.000 0.208 494 L C 2.387 178.917 176.870 -0.567 0.000 1.077 494 L CA 1.356 55.931 54.840 -0.441 0.000 0.747 494 L CB -0.331 41.456 42.059 -0.452 0.000 0.896 494 L HN -0.025 nan 8.230 nan 0.000 0.432 495 M N -2.121 117.055 119.600 -0.707 0.000 2.080 495 M HA -0.293 4.186 4.480 -0.002 0.000 0.260 495 M C 2.398 177.742 176.300 -1.592 0.000 1.068 495 M CA 1.965 56.520 55.300 -1.242 0.000 1.109 495 M CB -0.790 31.037 32.600 -1.289 0.000 1.342 495 M HN 0.360 nan 8.290 nan 0.000 0.405 496 C N 0.254 118.925 119.300 -1.047 0.000 2.422 496 C HA -0.143 4.316 4.460 -0.002 0.000 0.279 496 C C 2.667 177.399 174.990 -0.431 0.000 1.305 496 C CA 0.839 59.499 59.018 -0.597 0.000 1.757 496 C CB -1.159 26.327 27.740 -0.424 0.000 1.962 496 C HN 0.566 nan 8.230 nan 0.000 0.499 497 Q N -0.908 118.626 119.800 -0.443 0.000 2.167 497 Q HA -0.172 4.167 4.340 -0.002 0.000 0.202 497 Q C 2.268 178.074 176.000 -0.323 0.000 0.970 497 Q CA 1.538 57.149 55.803 -0.319 0.000 0.855 497 Q CB -0.258 28.291 28.738 -0.315 0.000 0.911 497 Q HN 0.702 nan 8.270 nan 0.000 0.438 498 C N -0.515 118.488 119.300 -0.495 0.000 2.432 498 C HA -0.090 4.368 4.460 -0.002 0.000 0.282 498 C C 1.184 175.963 174.990 -0.351 0.000 1.388 498 C CA 0.070 58.824 59.018 -0.440 0.000 1.777 498 C CB -0.706 26.679 27.740 -0.591 0.000 1.882 498 C HN 0.625 nan 8.230 nan 0.000 0.520 499 W N 1.088 122.087 121.300 -0.501 0.000 3.194 499 W HA 0.344 5.003 4.660 -0.002 0.000 0.408 499 W C 0.674 177.026 176.519 -0.279 0.000 1.072 499 W CA -0.969 55.857 57.345 -0.865 0.000 1.953 499 W CB -1.054 27.761 29.460 -1.075 0.000 1.091 499 W HN 0.280 nan 8.180 nan 0.000 0.699 500 R N 1.505 122.057 120.500 0.087 0.000 2.522 500 R HA -0.013 4.325 4.340 -0.002 0.000 0.284 500 R C 1.780 178.241 176.300 0.267 0.000 1.032 500 R CA 0.162 56.340 56.100 0.129 0.000 1.049 500 R CB 0.933 31.255 30.300 0.037 0.000 0.956 500 R HN 0.006 nan 8.270 nan 0.000 0.422 501 K N 1.916 122.455 120.400 0.231 0.000 2.089 501 K HA -0.228 4.091 4.320 -0.002 0.000 0.210 501 K C 0.311 177.001 176.600 0.151 0.000 1.048 501 K CA 1.562 57.977 56.287 0.213 0.000 0.926 501 K CB 0.064 32.644 32.500 0.133 0.000 0.714 501 K HN 0.532 nan 8.250 nan 0.000 0.448 502 D N 0.134 120.598 120.400 0.108 0.000 2.325 502 D HA 0.064 4.703 4.640 -0.002 0.000 0.251 502 D C -1.951 174.398 176.300 0.081 0.000 1.196 502 D CA -2.102 51.942 54.000 0.073 0.000 0.866 502 D CB 1.594 42.419 40.800 0.041 0.000 1.101 502 D HN -0.007 nan 8.370 nan 0.000 0.476 503 P HA -0.158 nan 4.420 nan 0.000 0.217 503 P C 0.780 178.108 177.300 0.047 0.000 1.151 503 P CA 1.022 64.171 63.100 0.081 0.000 0.849 503 P CB 0.377 32.112 31.700 0.059 0.000 0.787 504 E N -0.693 119.522 120.200 0.026 0.000 2.482 504 E HA -0.079 4.269 4.350 -0.002 0.000 0.196 504 E C 1.536 178.123 176.600 -0.021 0.000 1.047 504 E CA 0.576 56.977 56.400 0.001 0.000 0.869 504 E CB -0.308 29.392 29.700 -0.000 0.000 0.836 504 E HN 0.505 nan 8.360 nan 0.000 0.520 505 E N 0.537 120.728 120.200 -0.015 0.000 2.435 505 E HA 0.017 4.366 4.350 -0.002 0.000 0.195 505 E C 0.302 176.855 176.600 -0.079 0.000 1.029 505 E CA 0.001 56.374 56.400 -0.044 0.000 0.865 505 E CB 0.279 29.964 29.700 -0.025 0.000 0.833 505 E HN 0.090 nan 8.360 nan 0.000 0.510 506 R N 2.260 122.724 120.500 -0.059 0.000 2.543 506 R HA 0.122 4.460 4.340 -0.002 0.000 0.277 506 R C -2.135 174.068 176.300 -0.162 0.000 1.074 506 R CA -1.399 54.640 56.100 -0.102 0.000 1.076 506 R CB 0.058 30.335 30.300 -0.039 0.000 0.993 506 R HN 0.006 nan 8.270 nan 0.000 0.459 507 P HA -0.012 nan 4.420 nan 0.000 0.273 507 P C -0.392 176.775 177.300 -0.223 0.000 1.250 507 P CA -0.296 62.648 63.100 -0.260 0.000 0.793 507 P CB 0.569 32.091 31.700 -0.296 0.000 1.011 508 T N -2.701 111.770 114.554 -0.137 0.000 2.902 508 T HA 0.286 4.634 4.350 -0.002 0.000 0.280 508 T C 1.002 175.609 174.700 -0.155 0.000 0.992 508 T CA -0.323 61.703 62.100 -0.123 0.000 1.015 508 T CB 0.059 68.927 68.868 0.000 0.000 1.044 508 T HN 0.097 nan 8.240 nan 0.000 0.520 509 F N 0.117 120.042 119.950 -0.041 0.000 2.293 509 F HA 0.101 4.626 4.527 -0.003 0.000 0.300 509 F C 2.562 178.319 175.800 -0.072 0.000 1.086 509 F CA 1.149 59.072 58.000 -0.129 0.000 1.375 509 F CB -0.470 38.437 39.000 -0.155 0.000 1.045 509 F HN 0.855 nan 8.300 nan 0.000 0.516 510 E N -0.547 119.740 120.200 0.145 0.000 2.077 510 E HA -0.304 4.045 4.350 -0.002 0.000 0.193 510 E C 2.215 178.871 176.600 0.094 0.000 0.989 510 E CA 1.459 57.924 56.400 0.109 0.000 0.800 510 E CB -0.456 29.305 29.700 0.103 0.000 0.746 510 E HN 0.527 nan 8.360 nan 0.000 0.452 511 Y N 0.958 121.254 120.300 -0.006 0.000 2.163 511 Y HA -0.147 4.401 4.550 -0.002 0.000 0.288 511 Y C 1.985 177.893 175.900 0.013 0.000 1.136 511 Y CA 1.660 59.756 58.100 -0.006 0.000 1.147 511 Y CB -0.189 38.235 38.460 -0.060 0.000 0.987 511 Y HN 0.016 nan 8.280 nan 0.000 0.509 512 L N 0.425 121.624 121.223 -0.039 0.000 2.079 512 L HA -0.277 4.062 4.340 -0.002 0.000 0.210 512 L C 2.715 179.567 176.870 -0.031 0.000 1.081 512 L CA 1.910 56.694 54.840 -0.093 0.000 0.752 512 L CB -0.630 41.324 42.059 -0.175 0.000 0.896 512 L HN 0.385 nan 8.230 nan 0.000 0.433 513 Q N -0.122 119.670 119.800 -0.014 0.000 2.079 513 Q HA -0.195 4.144 4.340 -0.002 0.000 0.200 513 Q C 2.285 178.292 176.000 0.011 0.000 0.974 513 Q CA 1.584 57.399 55.803 0.020 0.000 0.840 513 Q CB -0.011 28.747 28.738 0.035 0.000 0.898 513 Q HN 0.523 nan 8.270 nan 0.000 0.430 514 A N 0.120 122.922 122.820 -0.030 0.000 1.929 514 A HA -0.135 4.184 4.320 -0.002 0.000 0.216 514 A C 1.798 179.346 177.584 -0.061 0.000 1.176 514 A CA 0.910 52.922 52.037 -0.041 0.000 0.628 514 A CB -0.812 18.159 19.000 -0.047 0.000 0.816 514 A HN 0.589 nan 8.150 nan 0.000 0.444 515 F N 0.747 120.507 119.950 -0.318 0.000 2.102 515 F HA -0.134 4.392 4.527 -0.003 0.000 0.298 515 F C 1.876 177.615 175.800 -0.101 0.000 1.105 515 F CA 1.789 59.616 58.000 -0.288 0.000 1.239 515 F CB -0.240 38.457 39.000 -0.504 0.000 0.991 515 F HN 0.133 nan 8.300 nan 0.000 0.474 516 L N 0.035 121.346 121.223 0.148 0.000 2.046 516 L HA -0.192 4.146 4.340 -0.002 0.000 0.208 516 L C 2.387 179.255 176.870 -0.004 0.000 1.077 516 L CA 1.652 56.523 54.840 0.051 0.000 0.747 516 L CB -0.815 41.316 42.059 0.120 0.000 0.896 516 L HN 0.182 nan 8.230 nan 0.000 0.432 517 E N -0.029 120.179 120.200 0.013 0.000 2.153 517 E HA -0.203 4.146 4.350 -0.002 0.000 0.194 517 E C 0.996 177.602 176.600 0.009 0.000 0.988 517 E CA 1.179 57.595 56.400 0.026 0.000 0.811 517 E CB 0.059 29.774 29.700 0.026 0.000 0.746 517 E HN 0.449 nan 8.360 nan 0.000 0.466 518 D N -0.961 119.404 120.400 -0.059 0.000 2.349 518 D HA -0.026 4.612 4.640 -0.002 0.000 0.214 518 D C 0.962 177.155 176.300 -0.178 0.000 1.063 518 D CA -0.064 53.882 54.000 -0.089 0.000 0.847 518 D CB -0.054 40.679 40.800 -0.112 0.000 0.933 518 D HN 0.127 nan 8.370 nan 0.000 0.513 519 Y N 0.875 120.924 120.300 -0.418 0.000 2.029 519 Y HA -0.351 4.198 4.550 -0.002 0.000 0.269 519 Y C 1.477 177.005 175.900 -0.620 0.000 1.201 519 Y CA 1.781 59.471 58.100 -0.684 0.000 1.115 519 Y CB -0.502 37.442 38.460 -0.860 0.000 0.945 519 Y HN -0.042 nan 8.280 nan 0.000 0.497 520 F N -1.397 118.464 119.950 -0.149 0.000 2.699 520 F HA -0.075 4.451 4.527 -0.003 0.000 0.298 520 F C 2.204 177.913 175.800 -0.151 0.000 1.154 520 F CA 1.423 59.319 58.000 -0.173 0.000 1.457 520 F CB -0.525 38.444 39.000 -0.051 0.000 1.106 520 F HN -0.013 nan 8.300 nan 0.000 0.585 521 T N -2.282 112.239 114.554 -0.055 0.000 3.045 521 T HA -0.009 4.340 4.350 -0.002 0.000 0.239 521 T C 2.042 176.670 174.700 -0.119 0.000 1.008 521 T CA 1.024 63.094 62.100 -0.049 0.000 1.143 521 T CB -0.017 68.838 68.868 -0.022 0.000 0.894 521 T HN 0.041 nan 8.240 nan 0.000 0.451 522 S N 1.016 116.603 115.700 -0.189 0.000 2.458 522 S HA 0.040 4.509 4.470 -0.002 0.000 0.223 522 S C 1.939 176.383 174.600 -0.260 0.000 1.019 522 S CA 0.708 58.792 58.200 -0.193 0.000 0.937 522 S CB -0.003 63.090 63.200 -0.179 0.000 0.788 522 S HN 0.459 nan 8.310 nan 0.000 0.511 523 T N 0.603 114.884 114.554 -0.454 0.000 3.056 523 T HA 0.202 4.551 4.350 -0.002 0.000 0.243 523 T C 0.330 174.731 174.700 -0.498 0.000 0.995 523 T CA 0.223 62.019 62.100 -0.506 0.000 1.091 523 T CB 0.242 68.644 68.868 -0.778 0.000 0.990 523 T HN 0.054 nan 8.240 nan 0.000 0.464 524 E N 1.815 121.611 120.200 -0.672 0.000 3.786 524 E HA 0.206 4.555 4.350 -0.002 0.000 0.215 524 E C -2.082 174.447 176.600 -0.117 0.000 1.188 524 E CA -1.589 54.588 56.400 -0.372 0.000 1.248 524 E CB 1.303 30.732 29.700 -0.451 0.000 1.260 524 E HN 0.306 nan 8.360 nan 0.000 0.426 525 P HA -0.088 nan 4.420 nan 0.000 0.230 525 P C 0.510 177.848 177.300 0.064 0.000 1.158 525 P CA 0.784 63.890 63.100 0.010 0.000 0.769 525 P CB 0.608 32.294 31.700 -0.024 0.000 0.807 526 Q N -0.772 119.064 119.800 0.060 0.000 2.201 526 Q HA 0.103 4.442 4.340 -0.002 0.000 0.236 526 Q C -0.066 175.991 176.000 0.094 0.000 0.857 526 Q CA -0.814 55.024 55.803 0.058 0.000 1.025 526 Q CB -0.720 28.032 28.738 0.023 0.000 1.124 526 Q HN 0.390 nan 8.270 nan 0.000 0.473 527 Y N 2.016 122.357 120.300 0.070 0.000 2.526 527 Y HA 0.099 4.648 4.550 -0.003 0.000 0.330 527 Y C -0.267 175.681 175.900 0.079 0.000 1.156 527 Y CA 0.266 58.436 58.100 0.117 0.000 1.419 527 Y CB 0.596 39.223 38.460 0.279 0.000 1.250 527 Y HN -0.056 nan 8.280 nan 0.000 0.540 528 Q N 8.397 127.730 119.800 -0.777 0.000 2.340 528 Q HA 0.364 4.703 4.340 -0.002 0.000 0.268 528 Q C -2.469 172.976 176.000 -0.925 0.000 1.031 528 Q CA -2.191 53.204 55.803 -0.679 0.000 0.804 528 Q CB 1.813 30.378 28.738 -0.288 0.000 1.286 528 Q HN 0.623 nan 8.270 nan 0.000 0.448 529 P HA 0.116 nan 4.420 nan 0.000 0.267 529 P C -0.240 176.979 177.300 -0.135 0.000 1.200 529 P CA 0.142 63.078 63.100 -0.273 0.000 0.772 529 P CB 0.932 32.592 31.700 -0.067 0.000 0.855 530 G N 1.103 109.894 108.800 -0.015 0.000 3.217 530 G HA2 0.205 4.163 3.960 -0.002 0.000 0.213 530 G HA3 0.205 4.163 3.960 -0.002 0.000 0.213 530 G C 0.509 175.423 174.900 0.023 0.000 1.294 530 G CA -0.243 44.858 45.100 0.002 0.000 0.987 530 G HN 0.365 nan 8.290 nan 0.000 0.584 531 E N -0.040 120.172 120.200 0.021 0.000 2.112 531 E HA -0.027 4.322 4.350 -0.002 0.000 0.190 531 E C 1.607 178.221 176.600 0.023 0.000 0.979 531 E CA 0.860 57.271 56.400 0.018 0.000 0.814 531 E CB 0.183 29.888 29.700 0.008 0.000 0.762 531 E HN 0.417 nan 8.360 nan 0.000 0.460 532 N N -0.852 117.868 118.700 0.033 0.000 2.503 532 N HA 0.136 4.875 4.740 -0.002 0.000 0.210 532 N C 0.748 176.295 175.510 0.062 0.000 1.077 532 N CA 0.120 53.188 53.050 0.031 0.000 0.855 532 N CB 1.405 39.901 38.487 0.016 0.000 1.323 532 N HN 0.024 nan 8.380 nan 0.000 0.452 533 L N 0.000 121.281 121.223 0.096 0.000 2.949 533 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 533 L CA 0.000 54.931 54.840 0.152 0.000 0.813 533 L CB 0.000 42.145 42.059 0.144 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502