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 2crx_1_A DATA FIRST_RESID 19 DATA SEQUENCE TSDEVRKNLM DMFRDRQAFS EHTWKMLLSV CRSWAAWCKL NNRKWFPAEP DATA SEQUENCE EDVRDYLLYL QARGLAVKTI QQHLGQLNML HRRSGLPRPS DSNAVSLVMR DATA SEQUENCE RIRKENVDAG ERAKQALAFE RTDFDQVRSL MENSDRCQDI RNLAFLGIAY DATA SEQUENCE NTLLRIAEIA RIRVKDISRT DGGRMLIHIG XXXXXXXXXX XEKALSLGVT DATA SEQUENCE KLVERWISVS GVADDPNNYL FCRVRKNGVA APSATSQLST RALEGIFEAT DATA SEQUENCE HRLIYGAXXX XXXXYLAWSG HSARVGAARD MARAGVSIPE IMQAGGWTNV DATA SEQUENCE NIVMNYIRNL DSETGAMVRL LED 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.677 174.700 -0.038 0.000 1.109 19 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 19 T CB 0.000 68.852 68.868 -0.027 0.000 0.612 20 S N 0.336 116.013 115.700 -0.040 0.000 2.501 20 S HA 0.121 4.591 4.470 0.000 0.000 0.220 20 S C 1.169 175.749 174.600 -0.033 0.000 0.997 20 S CA 0.701 58.870 58.200 -0.053 0.000 0.919 20 S CB -0.070 63.099 63.200 -0.052 0.000 0.778 20 S HN 0.482 nan 8.310 nan 0.000 0.523 21 D N 2.102 122.489 120.400 -0.020 0.000 2.234 21 D HA -0.011 4.629 4.640 0.000 0.000 0.205 21 D C 1.934 178.232 176.300 -0.003 0.000 0.962 21 D CA 0.735 54.730 54.000 -0.008 0.000 0.855 21 D CB -0.109 40.688 40.800 -0.006 0.000 0.951 21 D HN 0.473 nan 8.370 nan 0.000 0.500 22 E N 0.383 120.578 120.200 -0.009 0.000 2.051 22 E HA -0.149 4.201 4.350 0.000 0.000 0.192 22 E C 2.362 178.964 176.600 0.003 0.000 0.991 22 E CA 1.375 57.774 56.400 -0.003 0.000 0.799 22 E CB -0.143 29.551 29.700 -0.010 0.000 0.748 22 E HN 0.341 nan 8.360 nan 0.000 0.449 23 V N -0.154 119.752 119.914 -0.012 0.000 2.591 23 V HA -0.081 4.039 4.120 0.000 0.000 0.249 23 V C 2.322 178.435 176.094 0.031 0.000 1.053 23 V CA 1.459 63.759 62.300 0.000 0.000 1.068 23 V CB -0.371 31.419 31.823 -0.055 0.000 0.689 23 V HN 0.087 nan 8.190 nan 0.000 0.462 24 R N 0.742 121.253 120.500 0.019 0.000 2.083 24 R HA -0.222 4.118 4.340 0.000 0.000 0.237 24 R C 2.436 178.763 176.300 0.045 0.000 1.137 24 R CA 2.159 58.279 56.100 0.034 0.000 0.951 24 R CB -0.352 29.958 30.300 0.016 0.000 0.851 24 R HN 0.546 nan 8.270 nan 0.000 0.434 25 K N 0.842 121.263 120.400 0.035 0.000 2.152 25 K HA -0.123 4.197 4.320 0.000 0.000 0.206 25 K C 1.486 178.124 176.600 0.063 0.000 1.048 25 K CA 1.783 58.095 56.287 0.041 0.000 0.933 25 K CB -0.229 32.290 32.500 0.031 0.000 0.721 25 K HN 0.218 nan 8.250 nan 0.000 0.447 26 N N 0.006 118.747 118.700 0.069 0.000 2.270 26 N HA -0.085 4.655 4.740 0.000 0.000 0.181 26 N C 1.149 176.735 175.510 0.127 0.000 1.016 26 N CA 0.782 53.886 53.050 0.091 0.000 0.870 26 N CB -0.085 38.450 38.487 0.080 0.000 0.979 26 N HN 0.123 nan 8.380 nan 0.000 0.431 27 L N 0.683 121.985 121.223 0.131 0.000 2.395 27 L HA 0.169 4.509 4.340 0.000 0.000 0.218 27 L C 2.060 179.043 176.870 0.188 0.000 1.130 27 L CA 0.827 55.770 54.840 0.172 0.000 0.826 27 L CB -0.574 41.584 42.059 0.165 0.000 0.941 27 L HN 0.164 nan 8.230 nan 0.000 0.451 28 M N -1.430 118.250 119.600 0.134 0.000 2.193 28 M HA -0.122 4.358 4.480 0.000 0.000 0.265 28 M C 1.662 178.060 176.300 0.164 0.000 1.071 28 M CA 1.079 56.450 55.300 0.118 0.000 1.140 28 M CB -0.359 32.276 32.600 0.058 0.000 1.369 28 M HN 0.095 nan 8.290 nan 0.000 0.423 29 D N 0.651 121.136 120.400 0.143 0.000 2.106 29 D HA -0.190 4.450 4.640 0.000 0.000 0.191 29 D C 1.870 178.290 176.300 0.199 0.000 0.997 29 D CA 1.494 55.580 54.000 0.144 0.000 0.834 29 D CB -0.211 40.661 40.800 0.121 0.000 0.956 29 D HN 0.267 nan 8.370 nan 0.000 0.448 30 M N -0.887 118.856 119.600 0.238 0.000 2.117 30 M HA -0.172 4.308 4.480 0.000 0.000 0.262 30 M C 1.929 178.433 176.300 0.340 0.000 1.065 30 M CA 1.146 56.640 55.300 0.323 0.000 1.114 30 M CB -0.066 32.730 32.600 0.327 0.000 1.361 30 M HN -0.028 nan 8.290 nan 0.000 0.408 31 F N 0.123 120.152 119.950 0.132 0.000 2.206 31 F HA -0.101 4.426 4.527 0.000 0.000 0.298 31 F C 2.495 178.313 175.800 0.030 0.000 1.090 31 F CA 1.401 59.417 58.000 0.028 0.000 1.323 31 F CB -0.317 38.679 39.000 -0.006 0.000 1.028 31 F HN 0.009 nan 8.300 nan 0.000 0.492 32 R N 0.059 120.763 120.500 0.340 0.000 2.073 32 R HA -0.127 4.213 4.340 0.000 0.000 0.234 32 R C 0.347 176.739 176.300 0.154 0.000 1.134 32 R CA 1.844 58.082 56.100 0.231 0.000 0.952 32 R CB -0.360 30.035 30.300 0.159 0.000 0.850 32 R HN 0.096 nan 8.270 nan 0.000 0.433 33 D N 0.486 120.980 120.400 0.158 0.000 2.895 33 D HA 0.019 4.659 4.640 0.000 0.000 0.258 33 D C 0.770 177.191 176.300 0.202 0.000 1.311 33 D CA -0.034 54.046 54.000 0.132 0.000 0.843 33 D CB 0.411 41.274 40.800 0.105 0.000 1.055 33 D HN 0.373 nan 8.370 nan 0.000 0.486 34 R N 0.005 120.618 120.500 0.187 0.000 2.285 34 R HA -0.055 4.285 4.340 0.000 0.000 0.213 34 R C 0.905 177.461 176.300 0.425 0.000 1.068 34 R CA 0.625 56.942 56.100 0.361 0.000 1.004 34 R CB -0.169 29.964 30.300 -0.279 0.000 0.873 34 R HN 0.125 nan 8.270 nan 0.000 0.467 35 Q N 0.599 120.510 119.800 0.185 0.000 2.515 35 Q HA 0.058 4.398 4.340 0.000 0.000 0.212 35 Q C 1.673 177.713 176.000 0.066 0.000 0.970 35 Q CA 0.958 56.838 55.803 0.128 0.000 0.941 35 Q CB 0.294 29.066 28.738 0.056 0.000 0.998 35 Q HN 0.533 nan 8.270 nan 0.000 0.518 36 A N -0.003 122.822 122.820 0.009 0.000 2.168 36 A HA 0.070 4.390 4.320 0.000 0.000 0.215 36 A C 0.321 177.527 177.584 -0.630 0.000 1.152 36 A CA 0.655 52.482 52.037 -0.349 0.000 0.716 36 A CB 0.142 18.831 19.000 -0.519 0.000 0.794 36 A HN 0.158 nan 8.150 nan 0.000 0.465 37 F N -2.157 117.846 119.950 0.088 0.000 2.603 37 F HA 0.496 5.023 4.527 0.000 0.000 0.317 37 F C 0.561 176.407 175.800 0.077 0.000 1.066 37 F CA -0.859 57.109 58.000 -0.053 0.000 0.941 37 F CB 1.458 40.183 39.000 -0.458 0.000 1.291 37 F HN -0.249 nan 8.300 nan 0.000 0.472 38 S N 0.632 116.471 115.700 0.233 0.000 2.564 38 S HA 0.036 4.506 4.470 0.000 0.000 0.278 38 S C 1.248 176.019 174.600 0.285 0.000 1.333 38 S CA -0.330 57.996 58.200 0.210 0.000 1.048 38 S CB 0.993 64.295 63.200 0.171 0.000 0.900 38 S HN 0.797 nan 8.310 nan 0.000 0.505 39 E N 1.722 122.061 120.200 0.231 0.000 2.130 39 E HA -0.252 4.098 4.350 0.000 0.000 0.196 39 E C 1.313 178.018 176.600 0.176 0.000 0.998 39 E CA 1.342 57.865 56.400 0.205 0.000 0.806 39 E CB -0.029 29.676 29.700 0.007 0.000 0.738 39 E HN 0.642 nan 8.360 nan 0.000 0.459 40 H N -0.158 118.983 119.070 0.118 0.000 2.265 40 H HA -0.116 4.440 4.556 0.000 0.000 0.295 40 H C 2.327 177.680 175.328 0.043 0.000 1.084 40 H CA 2.098 58.185 56.048 0.065 0.000 1.261 40 H CB -0.738 29.046 29.762 0.037 0.000 1.360 40 H HN 0.240 nan 8.280 nan 0.000 0.487 41 T N 0.075 114.718 114.554 0.148 0.000 2.699 41 T HA -0.237 4.113 4.350 0.000 0.000 0.268 41 T C 2.043 176.668 174.700 -0.126 0.000 1.036 41 T CA 1.567 63.637 62.100 -0.050 0.000 1.147 41 T CB -0.638 68.139 68.868 -0.153 0.000 0.862 41 T HN 0.449 nan 8.240 nan 0.000 0.446 42 W N 1.691 122.978 121.300 -0.022 0.000 2.354 42 W HA -0.077 4.583 4.660 0.000 0.000 0.315 42 W C 2.540 179.030 176.519 -0.048 0.000 1.206 42 W CA 0.434 57.741 57.345 -0.063 0.000 1.290 42 W CB -0.083 29.346 29.460 -0.051 0.000 1.152 42 W HN -0.003 nan 8.180 nan 0.000 0.489 43 K N -0.315 120.231 120.400 0.244 0.000 2.074 43 K HA -0.202 4.119 4.320 0.000 0.000 0.209 43 K C 1.742 178.394 176.600 0.086 0.000 1.048 43 K CA 1.476 57.848 56.287 0.141 0.000 0.926 43 K CB -1.126 31.448 32.500 0.123 0.000 0.713 43 K HN 0.206 nan 8.250 nan 0.000 0.444 44 M N 0.313 119.947 119.600 0.055 0.000 2.159 44 M HA -0.118 4.362 4.480 0.000 0.000 0.263 44 M C 2.227 178.503 176.300 -0.041 0.000 1.063 44 M CA 1.027 56.322 55.300 -0.008 0.000 1.110 44 M CB -0.969 31.607 32.600 -0.039 0.000 1.374 44 M HN 0.100 nan 8.290 nan 0.000 0.411 45 L N 0.814 122.017 121.223 -0.034 0.000 2.005 45 L HA -0.111 4.229 4.340 0.000 0.000 0.207 45 L C 2.178 179.069 176.870 0.035 0.000 1.072 45 L CA 1.699 56.514 54.840 -0.041 0.000 0.744 45 L CB -0.916 41.098 42.059 -0.075 0.000 0.895 45 L HN 0.224 nan 8.230 nan 0.000 0.433 46 L N -0.885 120.396 121.223 0.097 0.000 2.079 46 L HA -0.216 4.124 4.340 0.000 0.000 0.210 46 L C 2.729 179.630 176.870 0.052 0.000 1.081 46 L CA 1.480 56.373 54.840 0.089 0.000 0.752 46 L CB -1.130 40.981 42.059 0.088 0.000 0.896 46 L HN 0.422 nan 8.230 nan 0.000 0.433 47 S N -0.090 115.631 115.700 0.036 0.000 2.370 47 S HA -0.144 4.326 4.470 0.000 0.000 0.226 47 S C 1.966 176.575 174.600 0.015 0.000 1.033 47 S CA 1.429 59.644 58.200 0.025 0.000 1.011 47 S CB -0.130 63.078 63.200 0.013 0.000 0.852 47 S HN 0.198 nan 8.310 nan 0.000 0.457 48 V N 1.149 121.036 119.914 -0.046 0.000 2.307 48 V HA -0.179 3.941 4.120 0.000 0.000 0.245 48 V C 2.639 178.802 176.094 0.115 0.000 1.045 48 V CA 1.807 64.058 62.300 -0.081 0.000 1.024 48 V CB -1.071 30.635 31.823 -0.194 0.000 0.651 48 V HN 0.674 nan 8.190 nan 0.000 0.449 49 C N -0.471 118.901 119.300 0.119 0.000 2.425 49 C HA -0.119 4.341 4.460 0.000 0.000 0.277 49 C C 2.856 177.901 174.990 0.092 0.000 1.280 49 C CA 0.646 59.794 59.018 0.217 0.000 1.744 49 C CB -1.243 26.617 27.740 0.201 0.000 1.989 49 C HN 0.472 nan 8.230 nan 0.000 0.491 50 R N 1.323 121.849 120.500 0.044 0.000 2.070 50 R HA -0.149 4.191 4.340 0.000 0.000 0.232 50 R C 2.622 178.946 176.300 0.041 0.000 1.138 50 R CA 2.077 58.172 56.100 -0.008 0.000 0.936 50 R CB -0.681 29.629 30.300 0.017 0.000 0.839 50 R HN 0.675 nan 8.270 nan 0.000 0.429 51 S N 0.678 116.470 115.700 0.154 0.000 2.368 51 S HA -0.188 4.282 4.470 0.000 0.000 0.225 51 S C 1.862 176.636 174.600 0.291 0.000 1.030 51 S CA 1.037 59.396 58.200 0.264 0.000 0.999 51 S CB -0.665 62.789 63.200 0.424 0.000 0.844 51 S HN 0.619 nan 8.310 nan 0.000 0.459 52 W N 2.487 123.809 121.300 0.037 0.000 2.352 52 W HA -0.139 4.521 4.660 0.000 0.000 0.322 52 W C 2.416 178.884 176.519 -0.086 0.000 1.208 52 W CA 1.449 58.644 57.345 -0.250 0.000 1.286 52 W CB -1.013 28.320 29.460 -0.212 0.000 1.167 52 W HN 0.458 nan 8.180 nan 0.000 0.469 53 A N 1.753 124.405 122.820 -0.280 0.000 1.896 53 A HA -0.284 4.036 4.320 0.000 0.000 0.220 53 A C 2.231 179.561 177.584 -0.424 0.000 1.206 53 A CA 3.611 55.283 52.037 -0.609 0.000 0.647 53 A CB -1.598 16.916 19.000 -0.810 0.000 0.828 53 A HN 0.545 nan 8.150 nan 0.000 0.455 54 A N -1.860 120.822 122.820 -0.231 0.000 1.883 54 A HA -0.212 4.108 4.320 0.000 0.000 0.217 54 A C 2.031 179.530 177.584 -0.142 0.000 1.186 54 A CA 1.806 53.755 52.037 -0.147 0.000 0.624 54 A CB -1.079 17.900 19.000 -0.035 0.000 0.822 54 A HN 0.969 nan 8.150 nan 0.000 0.444 55 W N 0.046 121.175 121.300 -0.286 0.000 2.342 55 W HA -0.235 4.425 4.660 0.000 0.000 0.297 55 W C 2.234 178.511 176.519 -0.404 0.000 1.213 55 W CA 1.708 58.851 57.345 -0.336 0.000 1.251 55 W CB -0.552 28.700 29.460 -0.347 0.000 1.136 55 W HN 0.368 nan 8.180 nan 0.000 0.526 56 C N 1.038 120.092 119.300 -0.410 0.000 2.453 56 C HA -0.181 4.279 4.460 0.000 0.000 0.277 56 C C 2.901 177.610 174.990 -0.468 0.000 1.262 56 C CA 1.584 60.266 59.018 -0.560 0.000 1.718 56 C CB -1.272 26.120 27.740 -0.581 0.000 2.031 56 C HN 0.402 nan 8.230 nan 0.000 0.480 57 K N 0.939 121.125 120.400 -0.358 0.000 2.009 57 K HA -0.199 4.121 4.320 0.000 0.000 0.210 57 K C 2.036 178.465 176.600 -0.286 0.000 1.049 57 K CA 1.745 57.872 56.287 -0.266 0.000 0.929 57 K CB -0.777 31.593 32.500 -0.216 0.000 0.714 57 K HN 0.383 nan 8.250 nan 0.000 0.440 58 L N 2.212 123.242 121.223 -0.321 0.000 2.081 58 L HA -0.145 4.195 4.340 0.000 0.000 0.212 58 L C 1.168 177.804 176.870 -0.390 0.000 1.080 58 L CA 1.862 56.518 54.840 -0.307 0.000 0.754 58 L CB -0.436 41.453 42.059 -0.283 0.000 0.893 58 L HN 0.286 nan 8.230 nan 0.000 0.433 59 N N 0.007 118.337 118.700 -0.617 0.000 2.238 59 N HA 0.034 4.774 4.740 0.000 0.000 0.222 59 N C -0.407 174.842 175.510 -0.436 0.000 1.133 59 N CA 0.003 52.683 53.050 -0.617 0.000 0.854 59 N CB 0.017 37.849 38.487 -1.092 0.000 1.041 59 N HN 0.354 nan 8.380 nan 0.000 0.510 60 N N 2.322 120.825 118.700 -0.328 0.000 2.669 60 N HA -0.159 4.581 4.740 0.000 0.000 0.266 60 N C -0.954 174.451 175.510 -0.174 0.000 1.024 60 N CA 0.997 53.923 53.050 -0.207 0.000 0.766 60 N CB -0.361 38.041 38.487 -0.141 0.000 0.898 60 N HN 0.400 nan 8.380 nan 0.000 0.548 61 R N 0.679 121.059 120.500 -0.199 0.000 2.750 61 R HA 0.322 4.662 4.340 0.000 0.000 0.281 61 R C 0.254 176.544 176.300 -0.017 0.000 0.972 61 R CA -0.831 55.216 56.100 -0.089 0.000 0.912 61 R CB 1.596 31.846 30.300 -0.082 0.000 1.187 61 R HN 0.155 nan 8.270 nan 0.000 0.464 62 K N 2.776 123.220 120.400 0.074 0.000 2.349 62 K HA 0.057 4.377 4.320 0.000 0.000 0.288 62 K C 0.832 177.578 176.600 0.243 0.000 1.058 62 K CA -0.355 56.016 56.287 0.140 0.000 0.953 62 K CB 0.480 33.043 32.500 0.105 0.000 0.997 62 K HN 0.729 nan 8.250 nan 0.000 0.477 63 W N 5.658 127.000 121.300 0.071 0.000 2.658 63 W HA 0.067 4.727 4.660 0.000 0.000 0.263 63 W C -0.922 176.008 176.519 0.684 0.000 1.274 63 W CA -0.115 57.348 57.345 0.197 0.000 1.343 63 W CB -0.144 29.211 29.460 -0.174 0.000 1.106 63 W HN 0.377 nan 8.180 nan 0.000 0.615 64 F N 3.089 122.718 119.950 -0.534 0.000 2.653 64 F HA 0.503 5.030 4.527 0.000 0.000 0.327 64 F C -2.609 173.000 175.800 -0.318 0.000 1.195 64 F CA -3.704 53.913 58.000 -0.639 0.000 0.993 64 F CB 0.589 38.721 39.000 -1.446 0.000 1.259 64 F HN -0.352 nan 8.300 nan 0.000 0.478 65 P HA 0.422 nan 4.420 nan 0.000 0.275 65 P C -1.080 176.433 177.300 0.356 0.000 1.228 65 P CA -0.411 62.669 63.100 -0.033 0.000 0.786 65 P CB 0.848 32.454 31.700 -0.157 0.000 0.927 66 A N 2.793 126.043 122.820 0.717 0.000 2.396 66 A HA 0.133 4.453 4.320 0.000 0.000 0.279 66 A C 0.410 178.145 177.584 0.251 0.000 1.165 66 A CA -0.353 51.987 52.037 0.504 0.000 0.824 66 A CB -0.318 18.799 19.000 0.194 0.000 1.100 66 A HN 0.466 nan 8.150 nan 0.000 0.516 67 E N 4.825 125.185 120.200 0.266 0.000 2.338 67 E HA 0.093 4.443 4.350 0.000 0.000 0.272 67 E C -1.520 175.163 176.600 0.138 0.000 1.029 67 E CA -1.636 54.863 56.400 0.166 0.000 0.872 67 E CB 0.570 30.368 29.700 0.164 0.000 1.015 67 E HN 0.464 nan 8.360 nan 0.000 0.417 68 P HA -0.243 nan 4.420 nan 0.000 0.216 68 P C 1.153 178.503 177.300 0.083 0.000 1.167 68 P CA 1.398 64.522 63.100 0.041 0.000 0.914 68 P CB 0.382 32.097 31.700 0.024 0.000 0.793 69 E N -0.437 119.824 120.200 0.102 0.000 2.171 69 E HA -0.179 4.171 4.350 0.000 0.000 0.197 69 E C 1.784 178.501 176.600 0.196 0.000 0.997 69 E CA 1.337 57.812 56.400 0.124 0.000 0.810 69 E CB -0.730 29.038 29.700 0.113 0.000 0.738 69 E HN 0.240 nan 8.360 nan 0.000 0.467 70 D N -0.977 119.580 120.400 0.261 0.000 2.103 70 D HA -0.099 4.541 4.640 0.000 0.000 0.199 70 D C 1.970 178.516 176.300 0.410 0.000 0.978 70 D CA 0.981 55.242 54.000 0.435 0.000 0.829 70 D CB -0.190 40.927 40.800 0.529 0.000 0.981 70 D HN 0.095 nan 8.370 nan 0.000 0.464 71 V N 1.459 121.543 119.914 0.283 0.000 2.407 71 V HA -0.226 3.894 4.120 0.000 0.000 0.248 71 V C 2.581 178.717 176.094 0.070 0.000 1.055 71 V CA 1.706 64.071 62.300 0.109 0.000 1.049 71 V CB -0.527 31.229 31.823 -0.113 0.000 0.662 71 V HN 0.146 nan 8.190 nan 0.000 0.455 72 R N 0.599 121.138 120.500 0.065 0.000 2.091 72 R HA -0.214 4.126 4.340 0.000 0.000 0.238 72 R C 1.863 178.190 176.300 0.045 0.000 1.136 72 R CA 2.370 58.492 56.100 0.037 0.000 0.959 72 R CB -0.499 29.830 30.300 0.048 0.000 0.856 72 R HN 0.447 nan 8.270 nan 0.000 0.437 73 D N -0.434 120.029 120.400 0.105 0.000 2.117 73 D HA -0.178 4.462 4.640 0.000 0.000 0.197 73 D C 1.527 177.805 176.300 -0.037 0.000 0.987 73 D CA 1.204 55.292 54.000 0.146 0.000 0.829 73 D CB -0.373 40.650 40.800 0.371 0.000 0.961 73 D HN 0.301 nan 8.370 nan 0.000 0.460 74 Y N 1.267 121.246 120.300 -0.535 0.000 2.145 74 Y HA -0.139 4.411 4.550 0.000 0.000 0.286 74 Y C 1.994 177.707 175.900 -0.312 0.000 1.145 74 Y CA 1.297 58.855 58.100 -0.902 0.000 1.148 74 Y CB -0.570 37.462 38.460 -0.713 0.000 0.981 74 Y HN -0.056 nan 8.280 nan 0.000 0.507 75 L N -0.510 120.559 121.223 -0.257 0.000 2.079 75 L HA -0.265 4.075 4.340 0.000 0.000 0.210 75 L C 2.535 179.287 176.870 -0.198 0.000 1.081 75 L CA 1.307 55.977 54.840 -0.284 0.000 0.752 75 L CB -0.638 41.334 42.059 -0.144 0.000 0.896 75 L HN 0.298 nan 8.230 nan 0.000 0.433 76 L N -1.574 119.594 121.223 -0.093 0.000 2.201 76 L HA -0.250 4.090 4.340 0.000 0.000 0.212 76 L C 2.533 179.391 176.870 -0.021 0.000 1.105 76 L CA 1.048 55.866 54.840 -0.037 0.000 0.775 76 L CB -0.410 41.664 42.059 0.026 0.000 0.913 76 L HN 0.278 nan 8.230 nan 0.000 0.440 77 Y N 0.433 120.630 120.300 -0.172 0.000 2.163 77 Y HA -0.207 4.343 4.550 0.000 0.000 0.288 77 Y C 2.299 178.076 175.900 -0.205 0.000 1.136 77 Y CA 1.431 59.455 58.100 -0.128 0.000 1.147 77 Y CB -0.091 38.291 38.460 -0.130 0.000 0.987 77 Y HN -0.034 nan 8.280 nan 0.000 0.509 78 L N 0.575 121.627 121.223 -0.285 0.000 2.079 78 L HA -0.261 4.079 4.340 0.000 0.000 0.210 78 L C 2.622 179.303 176.870 -0.316 0.000 1.081 78 L CA 1.990 56.587 54.840 -0.405 0.000 0.752 78 L CB -0.857 40.881 42.059 -0.534 0.000 0.896 78 L HN 0.406 nan 8.230 nan 0.000 0.433 79 Q N 0.381 120.039 119.800 -0.237 0.000 2.124 79 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 79 Q C 2.213 178.114 176.000 -0.164 0.000 0.977 79 Q CA 1.804 57.506 55.803 -0.169 0.000 0.850 79 Q CB 0.009 28.676 28.738 -0.119 0.000 0.901 79 Q HN 0.504 nan 8.270 nan 0.000 0.429 80 A N 0.647 123.350 122.820 -0.195 0.000 1.970 80 A HA -0.065 4.255 4.320 0.000 0.000 0.216 80 A C 1.981 179.430 177.584 -0.226 0.000 1.170 80 A CA 0.764 52.693 52.037 -0.181 0.000 0.645 80 A CB -0.323 18.574 19.000 -0.171 0.000 0.816 80 A HN 0.319 nan 8.150 nan 0.000 0.447 81 R N -1.311 118.990 120.500 -0.332 0.000 2.200 81 R HA -0.058 4.282 4.340 0.000 0.000 0.234 81 R C 1.444 177.638 176.300 -0.177 0.000 1.127 81 R CA 0.832 56.755 56.100 -0.294 0.000 0.989 81 R CB -0.248 29.846 30.300 -0.343 0.000 0.869 81 R HN 0.761 nan 8.270 nan 0.000 0.459 82 G N -0.057 108.648 108.800 -0.159 0.000 2.176 82 G HA2 -0.235 3.725 3.960 0.000 0.000 0.232 82 G HA3 -0.235 3.725 3.960 0.000 0.000 0.232 82 G C 0.144 174.984 174.900 -0.100 0.000 0.986 82 G CA -0.250 44.784 45.100 -0.110 0.000 0.643 82 G HN 0.142 nan 8.290 nan 0.000 0.522 83 L N 0.864 122.012 121.223 -0.125 0.000 2.483 83 L HA 0.522 4.862 4.340 0.000 0.000 0.275 83 L C 1.394 178.212 176.870 -0.088 0.000 1.220 83 L CA 0.058 54.833 54.840 -0.107 0.000 0.833 83 L CB 0.355 42.326 42.059 -0.146 0.000 1.102 83 L HN 0.369 nan 8.230 nan 0.000 0.490 84 A N 2.063 124.846 122.820 -0.061 0.000 2.313 84 A HA 0.343 4.663 4.320 0.000 0.000 0.261 84 A C 1.172 178.727 177.584 -0.049 0.000 1.090 84 A CA -0.557 51.453 52.037 -0.046 0.000 0.807 84 A CB 0.639 19.624 19.000 -0.026 0.000 1.055 84 A HN 0.590 nan 8.150 nan 0.000 0.492 85 V N 1.463 121.353 119.914 -0.041 0.000 2.343 85 V HA -0.196 3.924 4.120 0.000 0.000 0.247 85 V C 2.467 178.544 176.094 -0.029 0.000 1.051 85 V CA 2.094 64.370 62.300 -0.041 0.000 1.036 85 V CB -0.801 31.002 31.823 -0.034 0.000 0.654 85 V HN 0.883 nan 8.190 nan 0.000 0.451 86 K N 0.057 120.447 120.400 -0.017 0.000 2.281 86 K HA -0.138 4.182 4.320 0.000 0.000 0.203 86 K C 2.139 178.742 176.600 0.004 0.000 1.046 86 K CA 1.658 57.940 56.287 -0.007 0.000 0.938 86 K CB -0.390 32.109 32.500 -0.002 0.000 0.737 86 K HN 0.564 nan 8.250 nan 0.000 0.458 87 T N 0.851 115.407 114.554 0.005 0.000 2.901 87 T HA 0.085 4.435 4.350 0.000 0.000 0.252 87 T C 1.946 176.693 174.700 0.078 0.000 1.035 87 T CA 0.540 62.666 62.100 0.044 0.000 1.142 87 T CB 0.047 68.924 68.868 0.016 0.000 0.869 87 T HN 0.113 nan 8.240 nan 0.000 0.442 88 I N 1.081 121.634 120.570 -0.028 0.000 2.361 88 I HA -0.176 3.994 4.170 0.000 0.000 0.251 88 I C 2.642 178.755 176.117 -0.007 0.000 1.133 88 I CA 1.258 62.505 61.300 -0.088 0.000 1.413 88 I CB -0.248 37.668 38.000 -0.140 0.000 1.073 88 I HN 0.238 nan 8.210 nan 0.000 0.424 89 Q N 0.167 119.965 119.800 -0.003 0.000 2.245 89 Q HA -0.238 4.102 4.340 0.000 0.000 0.201 89 Q C 2.082 178.089 176.000 0.011 0.000 0.955 89 Q CA 1.073 56.873 55.803 -0.006 0.000 0.870 89 Q CB 0.085 28.812 28.738 -0.018 0.000 0.945 89 Q HN 0.452 nan 8.270 nan 0.000 0.461 90 Q N -0.525 119.299 119.800 0.040 0.000 2.020 90 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 90 Q C 1.534 177.540 176.000 0.011 0.000 0.982 90 Q CA 1.841 57.653 55.803 0.016 0.000 0.838 90 Q CB -0.343 28.415 28.738 0.033 0.000 0.899 90 Q HN 0.521 nan 8.270 nan 0.000 0.423 91 H N 0.084 119.138 119.070 -0.027 0.000 2.267 91 H HA -0.134 4.422 4.556 0.000 0.000 0.297 91 H C 2.142 177.449 175.328 -0.035 0.000 1.080 91 H CA 1.680 57.733 56.048 0.007 0.000 1.278 91 H CB -0.207 29.573 29.762 0.030 0.000 1.365 91 H HN 0.308 nan 8.280 nan 0.000 0.489 92 L N 0.598 121.863 121.223 0.070 0.000 2.079 92 L HA -0.139 4.201 4.340 0.000 0.000 0.210 92 L C 2.583 179.412 176.870 -0.070 0.000 1.081 92 L CA 1.465 56.286 54.840 -0.033 0.000 0.752 92 L CB -0.740 41.291 42.059 -0.047 0.000 0.896 92 L HN 0.307 nan 8.230 nan 0.000 0.433 93 G N -1.173 107.596 108.800 -0.052 0.000 2.433 93 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 93 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 93 G C 1.363 176.205 174.900 -0.096 0.000 1.186 93 G CA 0.191 45.249 45.100 -0.070 0.000 0.779 93 G HN 0.359 nan 8.290 nan 0.000 0.543 94 Q N -0.225 119.510 119.800 -0.109 0.000 2.084 94 Q HA -0.022 4.318 4.340 0.000 0.000 0.202 94 Q C 2.683 178.613 176.000 -0.116 0.000 0.978 94 Q CA 0.654 56.377 55.803 -0.134 0.000 0.844 94 Q CB -0.543 28.108 28.738 -0.144 0.000 0.898 94 Q HN 0.342 nan 8.270 nan 0.000 0.426 95 L N 1.752 122.894 121.223 -0.135 0.000 2.079 95 L HA -0.168 4.172 4.340 0.000 0.000 0.210 95 L C 1.887 178.689 176.870 -0.112 0.000 1.081 95 L CA 1.499 56.232 54.840 -0.179 0.000 0.752 95 L CB -1.049 40.791 42.059 -0.366 0.000 0.896 95 L HN 0.213 nan 8.230 nan 0.000 0.433 96 N N -1.370 117.257 118.700 -0.123 0.000 2.216 96 N HA -0.153 4.587 4.740 0.000 0.000 0.183 96 N C 1.833 177.331 175.510 -0.019 0.000 1.017 96 N CA 0.888 53.887 53.050 -0.084 0.000 0.861 96 N CB -0.156 38.281 38.487 -0.083 0.000 0.986 96 N HN 0.334 nan 8.380 nan 0.000 0.428 97 M N 1.135 120.704 119.600 -0.051 0.000 2.126 97 M HA -0.159 4.321 4.480 0.000 0.000 0.259 97 M C 2.018 178.305 176.300 -0.021 0.000 1.073 97 M CA 1.523 56.784 55.300 -0.065 0.000 1.103 97 M CB -0.371 32.132 32.600 -0.162 0.000 1.284 97 M HN 0.096 nan 8.290 nan 0.000 0.420 98 L N -2.074 119.132 121.223 -0.027 0.000 2.079 98 L HA -0.194 4.146 4.340 0.000 0.000 0.210 98 L C 2.095 178.992 176.870 0.043 0.000 1.081 98 L CA 1.647 56.477 54.840 -0.017 0.000 0.752 98 L CB -1.725 40.269 42.059 -0.107 0.000 0.896 98 L HN 0.321 nan 8.230 nan 0.000 0.433 99 H N 0.080 119.158 119.070 0.014 0.000 2.456 99 H HA -0.087 4.469 4.556 0.000 0.000 0.296 99 H C 2.481 177.840 175.328 0.052 0.000 1.079 99 H CA 1.777 57.876 56.048 0.085 0.000 1.322 99 H CB -0.022 29.767 29.762 0.045 0.000 1.388 99 H HN 0.370 nan 8.280 nan 0.000 0.538 100 R N 0.441 121.020 120.500 0.132 0.000 2.140 100 R HA 0.080 4.420 4.340 0.000 0.000 0.213 100 R C 0.895 177.235 176.300 0.067 0.000 1.059 100 R CA 0.445 56.593 56.100 0.079 0.000 1.000 100 R CB 0.420 30.750 30.300 0.050 0.000 0.910 100 R HN 0.024 nan 8.270 nan 0.000 0.455 101 R N 0.970 121.509 120.500 0.066 0.000 2.788 101 R HA 0.205 4.545 4.340 0.000 0.000 0.264 101 R C -0.779 175.570 176.300 0.081 0.000 1.267 101 R CA 0.156 56.300 56.100 0.073 0.000 1.213 101 R CB 0.432 30.775 30.300 0.072 0.000 1.256 101 R HN 0.089 nan 8.270 nan 0.000 0.556 102 S N -2.101 113.642 115.700 0.072 0.000 2.542 102 S HA 0.176 4.646 4.470 0.000 0.000 0.276 102 S C 0.583 175.206 174.600 0.038 0.000 1.148 102 S CA -0.702 57.535 58.200 0.061 0.000 0.886 102 S CB 1.782 65.035 63.200 0.088 0.000 1.109 102 S HN 0.343 nan 8.310 nan 0.000 0.458 103 G N 1.273 110.083 108.800 0.016 0.000 2.780 103 G HA2 0.044 4.004 3.960 0.000 0.000 0.205 103 G HA3 0.044 4.004 3.960 0.000 0.000 0.205 103 G C 0.249 175.155 174.900 0.010 0.000 1.158 103 G CA 0.599 45.706 45.100 0.011 0.000 0.812 103 G HN 0.523 nan 8.290 nan 0.000 0.521 104 L N 0.777 122.011 121.223 0.018 0.000 2.418 104 L HA 0.350 4.690 4.340 0.000 0.000 0.265 104 L C -1.840 175.092 176.870 0.102 0.000 1.143 104 L CA -2.272 52.596 54.840 0.046 0.000 0.809 104 L CB 0.824 42.898 42.059 0.026 0.000 1.124 104 L HN -0.125 nan 8.230 nan 0.000 0.456 105 P HA 0.181 nan 4.420 nan 0.000 0.276 105 P C -1.186 176.160 177.300 0.078 0.000 1.230 105 P CA -0.516 62.625 63.100 0.069 0.000 0.776 105 P CB 0.580 32.304 31.700 0.040 0.000 0.888 106 R N 5.071 125.591 120.500 0.033 0.000 2.543 106 R HA 0.172 4.512 4.340 0.000 0.000 0.277 106 R C -1.278 174.955 176.300 -0.111 0.000 1.074 106 R CA -1.334 54.744 56.100 -0.037 0.000 1.076 106 R CB -0.537 29.747 30.300 -0.027 0.000 0.993 106 R HN 0.371 nan 8.270 nan 0.000 0.459 107 P HA -0.148 nan 4.420 nan 0.000 0.219 107 P C 0.435 177.667 177.300 -0.113 0.000 1.146 107 P CA 1.249 64.231 63.100 -0.196 0.000 0.808 107 P CB 0.173 31.692 31.700 -0.301 0.000 0.779 108 S N -0.435 115.204 115.700 -0.101 0.000 2.555 108 S HA -0.053 4.417 4.470 0.000 0.000 0.230 108 S C 1.174 175.748 174.600 -0.044 0.000 0.978 108 S CA 0.759 58.920 58.200 -0.066 0.000 0.934 108 S CB -0.663 62.501 63.200 -0.059 0.000 0.766 108 S HN 0.179 nan 8.310 nan 0.000 0.533 109 D N 1.551 121.926 120.400 -0.042 0.000 2.339 109 D HA 0.090 4.730 4.640 0.000 0.000 0.217 109 D C 0.805 177.095 176.300 -0.018 0.000 1.050 109 D CA 0.111 54.097 54.000 -0.023 0.000 0.856 109 D CB 0.244 41.035 40.800 -0.015 0.000 0.922 109 D HN 0.441 nan 8.370 nan 0.000 0.518 110 S N -0.183 115.503 115.700 -0.024 0.000 2.687 110 S HA 0.225 4.695 4.470 0.000 0.000 0.283 110 S C 0.812 175.405 174.600 -0.012 0.000 1.170 110 S CA -0.704 57.488 58.200 -0.013 0.000 1.008 110 S CB 2.205 65.398 63.200 -0.012 0.000 1.026 110 S HN -0.061 nan 8.310 nan 0.000 0.541 111 N N 0.518 119.215 118.700 -0.004 0.000 2.388 111 N HA 0.153 4.893 4.740 0.000 0.000 0.176 111 N C 1.620 177.128 175.510 -0.002 0.000 1.062 111 N CA 0.879 53.927 53.050 -0.004 0.000 0.895 111 N CB -0.395 38.092 38.487 -0.000 0.000 1.018 111 N HN 0.708 nan 8.380 nan 0.000 0.456 112 A N 0.172 122.994 122.820 0.003 0.000 1.898 112 A HA -0.013 4.307 4.320 0.000 0.000 0.216 112 A C 2.211 179.795 177.584 0.001 0.000 1.181 112 A CA 1.551 53.593 52.037 0.008 0.000 0.620 112 A CB -0.835 18.177 19.000 0.020 0.000 0.819 112 A HN 0.154 nan 8.150 nan 0.000 0.442 113 V N -0.272 119.637 119.914 -0.009 0.000 2.453 113 V HA -0.159 3.961 4.120 0.000 0.000 0.247 113 V C 2.737 178.815 176.094 -0.027 0.000 1.048 113 V CA 2.078 64.364 62.300 -0.023 0.000 1.049 113 V CB -0.552 31.246 31.823 -0.043 0.000 0.672 113 V HN 0.546 nan 8.190 nan 0.000 0.457 114 S N 0.185 115.871 115.700 -0.023 0.000 2.368 114 S HA -0.133 4.337 4.470 0.000 0.000 0.225 114 S C 1.900 176.489 174.600 -0.019 0.000 1.030 114 S CA 1.503 59.690 58.200 -0.023 0.000 0.999 114 S CB -0.313 62.876 63.200 -0.018 0.000 0.844 114 S HN 0.453 nan 8.310 nan 0.000 0.459 115 L N 1.362 122.577 121.223 -0.013 0.000 2.027 115 L HA -0.109 4.231 4.340 0.000 0.000 0.206 115 L C 2.505 179.367 176.870 -0.013 0.000 1.074 115 L CA 1.167 56.001 54.840 -0.010 0.000 0.745 115 L CB -0.916 41.140 42.059 -0.004 0.000 0.898 115 L HN 0.288 nan 8.230 nan 0.000 0.433 116 V N -3.411 116.494 119.914 -0.014 0.000 2.343 116 V HA -0.287 3.833 4.120 0.000 0.000 0.247 116 V C 2.430 178.506 176.094 -0.030 0.000 1.051 116 V CA 1.523 63.812 62.300 -0.019 0.000 1.036 116 V CB -0.783 31.029 31.823 -0.018 0.000 0.654 116 V HN 0.339 nan 8.190 nan 0.000 0.451 117 M N 0.690 120.269 119.600 -0.034 0.000 2.159 117 M HA -0.081 4.399 4.480 0.000 0.000 0.263 117 M C 2.307 178.587 176.300 -0.033 0.000 1.063 117 M CA 1.961 57.237 55.300 -0.040 0.000 1.110 117 M CB -0.962 31.614 32.600 -0.040 0.000 1.374 117 M HN 0.417 nan 8.290 nan 0.000 0.411 118 R N -0.693 119.791 120.500 -0.027 0.000 2.073 118 R HA -0.132 4.208 4.340 0.000 0.000 0.229 118 R C 2.395 178.682 176.300 -0.022 0.000 1.120 118 R CA 1.672 57.758 56.100 -0.023 0.000 0.967 118 R CB -0.272 30.017 30.300 -0.018 0.000 0.862 118 R HN 0.455 nan 8.270 nan 0.000 0.436 119 R N 0.607 121.095 120.500 -0.021 0.000 2.062 119 R HA -0.068 4.272 4.340 0.000 0.000 0.231 119 R C 2.143 178.428 176.300 -0.025 0.000 1.136 119 R CA 1.865 57.954 56.100 -0.019 0.000 0.948 119 R CB -0.509 29.782 30.300 -0.015 0.000 0.845 119 R HN 0.276 nan 8.270 nan 0.000 0.430 120 I N 0.871 121.422 120.570 -0.032 0.000 2.236 120 I HA -0.342 3.828 4.170 0.000 0.000 0.249 120 I C 2.900 178.993 176.117 -0.040 0.000 1.102 120 I CA 1.277 62.552 61.300 -0.042 0.000 1.365 120 I CB -0.408 37.558 38.000 -0.056 0.000 1.051 120 I HN 0.322 nan 8.210 nan 0.000 0.420 121 R N 1.466 121.945 120.500 -0.035 0.000 2.092 121 R HA -0.162 4.178 4.340 0.000 0.000 0.226 121 R C 2.301 178.585 176.300 -0.027 0.000 1.140 121 R CA 1.705 57.786 56.100 -0.031 0.000 0.910 121 R CB -0.399 29.884 30.300 -0.028 0.000 0.822 121 R HN 0.322 nan 8.270 nan 0.000 0.433 122 K N 0.666 121.052 120.400 -0.023 0.000 2.032 122 K HA -0.228 4.092 4.320 0.000 0.000 0.218 122 K C 2.089 178.677 176.600 -0.021 0.000 1.054 122 K CA 2.010 58.285 56.287 -0.020 0.000 0.941 122 K CB -0.382 32.108 32.500 -0.017 0.000 0.720 122 K HN 0.373 nan 8.250 nan 0.000 0.449 123 E N 0.774 120.961 120.200 -0.022 0.000 2.086 123 E HA -0.249 4.101 4.350 0.000 0.000 0.205 123 E C 1.976 178.561 176.600 -0.025 0.000 1.027 123 E CA 1.790 58.177 56.400 -0.022 0.000 0.830 123 E CB -0.233 29.452 29.700 -0.024 0.000 0.751 123 E HN 0.305 nan 8.360 nan 0.000 0.456 124 N N -0.182 118.500 118.700 -0.030 0.000 2.142 124 N HA -0.111 4.629 4.740 0.000 0.000 0.186 124 N C 1.787 177.282 175.510 -0.026 0.000 1.023 124 N CA 0.636 53.667 53.050 -0.032 0.000 0.852 124 N CB -0.108 38.356 38.487 -0.038 0.000 0.998 124 N HN -0.059 nan 8.380 nan 0.000 0.424 125 V N 1.037 120.937 119.914 -0.023 0.000 2.343 125 V HA -0.205 3.915 4.120 0.000 0.000 0.247 125 V C 1.555 177.639 176.094 -0.018 0.000 1.051 125 V CA 1.619 63.908 62.300 -0.020 0.000 1.036 125 V CB -0.450 31.362 31.823 -0.019 0.000 0.654 125 V HN 0.283 nan 8.190 nan 0.000 0.451 126 D N 0.384 120.773 120.400 -0.018 0.000 2.117 126 D HA -0.132 4.508 4.640 0.000 0.000 0.197 126 D C 2.200 178.490 176.300 -0.016 0.000 0.987 126 D CA 1.642 55.633 54.000 -0.016 0.000 0.829 126 D CB -0.324 40.467 40.800 -0.015 0.000 0.961 126 D HN 0.425 nan 8.370 nan 0.000 0.460 127 A N -0.261 122.548 122.820 -0.018 0.000 2.076 127 A HA 0.182 4.502 4.320 0.000 0.000 0.220 127 A C 1.499 179.072 177.584 -0.017 0.000 1.160 127 A CA 1.710 53.736 52.037 -0.019 0.000 0.653 127 A CB -0.290 18.696 19.000 -0.023 0.000 0.801 127 A HN 0.366 nan 8.150 nan 0.000 0.455 128 G N -0.644 108.147 108.800 -0.016 0.000 2.798 128 G HA2 -0.026 3.934 3.960 0.000 0.000 0.167 128 G HA3 -0.026 3.934 3.960 0.000 0.000 0.167 128 G C -0.443 174.449 174.900 -0.013 0.000 1.082 128 G CA 0.089 45.181 45.100 -0.014 0.000 0.905 128 G HN 0.594 nan 8.290 nan 0.000 0.514 129 E N 0.171 120.363 120.200 -0.015 0.000 2.180 129 E HA 0.637 4.987 4.350 0.000 0.000 0.283 129 E C 0.517 177.113 176.600 -0.007 0.000 1.061 129 E CA -0.382 56.010 56.400 -0.013 0.000 0.861 129 E CB 0.450 30.140 29.700 -0.018 0.000 1.056 129 E HN 0.449 nan 8.360 nan 0.000 0.407 130 R N 2.858 123.359 120.500 0.000 0.000 2.621 130 R HA 0.647 4.987 4.340 0.000 0.000 0.292 130 R C -1.031 175.283 176.300 0.023 0.000 0.969 130 R CA -0.542 55.563 56.100 0.009 0.000 0.887 130 R CB 1.583 31.890 30.300 0.011 0.000 1.180 130 R HN 0.623 nan 8.270 nan 0.000 0.450 131 A N 2.927 125.766 122.820 0.030 0.000 2.346 131 A HA 0.276 4.596 4.320 0.000 0.000 0.252 131 A C -0.388 177.255 177.584 0.098 0.000 1.089 131 A CA -0.219 51.852 52.037 0.056 0.000 0.797 131 A CB 0.330 19.359 19.000 0.049 0.000 1.047 131 A HN 0.713 nan 8.150 nan 0.000 0.494 132 K N 0.609 121.112 120.400 0.170 0.000 2.319 132 K HA 0.181 4.501 4.320 0.000 0.000 0.265 132 K C -0.391 176.349 176.600 0.234 0.000 1.000 132 K CA 0.098 56.579 56.287 0.322 0.000 0.943 132 K CB 0.326 33.145 32.500 0.533 0.000 0.950 132 K HN 0.678 nan 8.250 nan 0.000 0.485 133 Q N 1.283 121.163 119.800 0.134 0.000 2.333 133 Q HA 0.362 4.702 4.340 0.000 0.000 0.268 133 Q C -0.892 174.695 176.000 -0.688 0.000 1.007 133 Q CA -0.697 55.012 55.803 -0.157 0.000 0.810 133 Q CB 1.903 30.605 28.738 -0.060 0.000 1.264 133 Q HN 0.595 nan 8.270 nan 0.000 0.452 134 A N 3.087 125.433 122.820 -0.790 0.000 2.409 134 A HA 0.304 4.624 4.320 0.000 0.000 0.262 134 A C -0.183 177.100 177.584 -0.502 0.000 1.113 134 A CA -0.538 50.890 52.037 -1.014 0.000 0.790 134 A CB 0.131 18.522 19.000 -1.016 0.000 1.046 134 A HN 0.675 nan 8.150 nan 0.000 0.496 135 L N 3.452 124.497 121.223 -0.297 0.000 2.433 135 L HA 0.465 4.805 4.340 0.000 0.000 0.275 135 L C 0.794 177.725 176.870 0.103 0.000 1.128 135 L CA 0.364 55.173 54.840 -0.051 0.000 0.875 135 L CB 0.120 42.164 42.059 -0.025 0.000 1.171 135 L HN 0.799 nan 8.230 nan 0.000 0.463 136 A N 5.117 127.970 122.820 0.056 0.000 2.498 136 A HA 0.207 4.527 4.320 0.000 0.000 0.239 136 A C -0.505 177.237 177.584 0.264 0.000 1.068 136 A CA -0.076 51.996 52.037 0.057 0.000 0.766 136 A CB -0.240 18.758 19.000 -0.004 0.000 1.003 136 A HN 0.706 nan 8.150 nan 0.000 0.497 137 F N 2.167 122.040 119.950 -0.130 0.000 2.363 137 F HA 0.415 4.942 4.527 0.000 0.000 0.366 137 F C 0.209 175.906 175.800 -0.171 0.000 1.083 137 F CA -0.388 57.411 58.000 -0.334 0.000 1.176 137 F CB 0.497 39.072 39.000 -0.709 0.000 1.432 137 F HN 0.773 nan 8.300 nan 0.000 0.482 138 E N 2.705 122.678 120.200 -0.378 0.000 2.359 138 E HA 0.266 4.616 4.350 0.000 0.000 0.255 138 E C 1.081 177.292 176.600 -0.649 0.000 1.191 138 E CA -0.763 55.444 56.400 -0.321 0.000 0.952 138 E CB 0.673 30.308 29.700 -0.108 0.000 1.152 138 E HN 0.416 nan 8.360 nan 0.000 0.496 139 R N 0.475 120.711 120.500 -0.440 0.000 2.103 139 R HA -0.170 4.170 4.340 0.000 0.000 0.242 139 R C 2.290 178.422 176.300 -0.281 0.000 1.142 139 R CA 2.377 58.228 56.100 -0.416 0.000 0.960 139 R CB -1.083 29.171 30.300 -0.076 0.000 0.858 139 R HN 0.837 nan 8.270 nan 0.000 0.439 140 T N -0.611 113.830 114.554 -0.188 0.000 2.699 140 T HA -0.163 4.187 4.350 0.000 0.000 0.268 140 T C 1.403 176.024 174.700 -0.132 0.000 1.036 140 T CA 1.877 63.909 62.100 -0.114 0.000 1.147 140 T CB -0.224 68.616 68.868 -0.046 0.000 0.862 140 T HN 0.266 nan 8.240 nan 0.000 0.446 141 D N -0.115 120.141 120.400 -0.240 0.000 2.162 141 D HA 0.015 4.655 4.640 0.000 0.000 0.203 141 D C 1.737 177.865 176.300 -0.287 0.000 0.967 141 D CA 0.673 54.562 54.000 -0.185 0.000 0.840 141 D CB -0.385 40.291 40.800 -0.207 0.000 0.972 141 D HN 0.420 nan 8.370 nan 0.000 0.482 142 F N 2.744 122.202 119.950 -0.820 0.000 2.134 142 F HA -0.167 4.360 4.527 0.000 0.000 0.299 142 F C 1.730 177.426 175.800 -0.174 0.000 1.097 142 F CA 1.211 58.933 58.000 -0.464 0.000 1.264 142 F CB -0.300 38.340 39.000 -0.600 0.000 1.001 142 F HN -0.229 nan 8.300 nan 0.000 0.479 143 D N -0.037 120.206 120.400 -0.263 0.000 2.104 143 D HA -0.256 4.384 4.640 0.000 0.000 0.194 143 D C 2.239 178.432 176.300 -0.179 0.000 0.994 143 D CA 1.713 55.552 54.000 -0.269 0.000 0.830 143 D CB -0.652 40.056 40.800 -0.153 0.000 0.959 143 D HN 0.506 nan 8.370 nan 0.000 0.452 144 Q N 0.467 120.213 119.800 -0.091 0.000 2.135 144 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 144 Q C 1.943 177.939 176.000 -0.006 0.000 0.981 144 Q CA 1.314 57.098 55.803 -0.032 0.000 0.856 144 Q CB 0.077 28.826 28.738 0.019 0.000 0.902 144 Q HN 0.099 nan 8.270 nan 0.000 0.425 145 V N 0.504 120.444 119.914 0.042 0.000 2.379 145 V HA -0.175 3.945 4.120 0.000 0.000 0.245 145 V C 2.449 178.537 176.094 -0.010 0.000 1.044 145 V CA 1.888 64.245 62.300 0.096 0.000 1.036 145 V CB -0.602 31.382 31.823 0.268 0.000 0.664 145 V HN 0.343 nan 8.190 nan 0.000 0.453 146 R N 0.574 120.980 120.500 -0.157 0.000 2.082 146 R HA -0.204 4.136 4.340 0.000 0.000 0.234 146 R C 2.778 179.005 176.300 -0.122 0.000 1.136 146 R CA 2.064 58.026 56.100 -0.230 0.000 0.935 146 R CB -0.573 29.446 30.300 -0.469 0.000 0.842 146 R HN 0.627 nan 8.270 nan 0.000 0.430 147 S N 0.559 116.188 115.700 -0.118 0.000 2.359 147 S HA -0.213 4.257 4.470 0.000 0.000 0.223 147 S C 2.055 176.629 174.600 -0.043 0.000 1.039 147 S CA 1.552 59.708 58.200 -0.073 0.000 1.042 147 S CB -0.560 62.599 63.200 -0.068 0.000 0.915 147 S HN 0.326 nan 8.310 nan 0.000 0.439 148 L N 1.014 122.218 121.223 -0.031 0.000 2.012 148 L HA -0.009 4.331 4.340 0.000 0.000 0.210 148 L C 2.249 179.117 176.870 -0.002 0.000 1.073 148 L CA 2.021 56.853 54.840 -0.013 0.000 0.748 148 L CB -0.424 41.634 42.059 -0.001 0.000 0.891 148 L HN 0.628 nan 8.230 nan 0.000 0.431 149 M N -3.265 116.338 119.600 0.004 0.000 2.785 149 M HA 0.236 4.716 4.480 0.000 0.000 0.374 149 M C 1.100 177.409 176.300 0.014 0.000 1.221 149 M CA 0.104 55.414 55.300 0.016 0.000 0.912 149 M CB 0.415 33.033 32.600 0.031 0.000 1.355 149 M HN -0.010 nan 8.290 nan 0.000 0.513 150 E N 2.627 122.825 120.200 -0.004 0.000 2.072 150 E HA -0.119 4.231 4.350 0.000 0.000 0.190 150 E C 0.514 177.121 176.600 0.012 0.000 0.982 150 E CA 1.730 58.127 56.400 -0.005 0.000 0.803 150 E CB 0.313 29.996 29.700 -0.029 0.000 0.755 150 E HN 0.731 nan 8.360 nan 0.000 0.453 151 N N 0.113 118.818 118.700 0.009 0.000 2.378 151 N HA 0.066 4.806 4.740 0.000 0.000 0.243 151 N C -0.787 174.735 175.510 0.021 0.000 1.137 151 N CA -0.095 52.964 53.050 0.014 0.000 0.862 151 N CB 1.091 39.582 38.487 0.006 0.000 1.116 151 N HN -0.112 nan 8.380 nan 0.000 0.499 152 S N -0.384 115.333 115.700 0.029 0.000 2.578 152 S HA 0.263 4.733 4.470 0.000 0.000 0.283 152 S C 0.147 174.774 174.600 0.046 0.000 1.195 152 S CA -0.590 57.630 58.200 0.034 0.000 1.050 152 S CB 1.027 64.248 63.200 0.035 0.000 1.012 152 S HN 0.102 nan 8.310 nan 0.000 0.511 153 D N 1.775 122.202 120.400 0.044 0.000 2.388 153 D HA 0.123 4.763 4.640 0.000 0.000 0.208 153 D C 0.174 176.513 176.300 0.065 0.000 1.035 153 D CA 0.235 54.266 54.000 0.052 0.000 0.875 153 D CB 0.079 40.903 40.800 0.040 0.000 0.984 153 D HN 0.486 nan 8.370 nan 0.000 0.508 154 R N 1.097 121.633 120.500 0.059 0.000 2.549 154 R HA -0.065 4.276 4.340 0.000 0.000 0.336 154 R C 1.501 177.859 176.300 0.097 0.000 0.891 154 R CA -0.193 55.946 56.100 0.065 0.000 1.102 154 R CB 0.071 30.401 30.300 0.050 0.000 0.899 154 R HN 0.130 nan 8.270 nan 0.000 0.407 155 C N 3.787 123.159 119.300 0.120 0.000 2.396 155 C HA -0.220 4.240 4.460 0.000 0.000 0.279 155 C C 2.577 177.706 174.990 0.232 0.000 1.229 155 C CA 1.676 60.813 59.018 0.199 0.000 1.801 155 C CB -0.552 27.303 27.740 0.193 0.000 2.050 155 C HN 0.838 nan 8.230 nan 0.000 0.491 156 Q N 0.178 120.053 119.800 0.124 0.000 2.020 156 Q HA -0.147 4.193 4.340 0.000 0.000 0.198 156 Q C 1.556 177.556 176.000 0.001 0.000 0.974 156 Q CA 2.001 57.829 55.803 0.042 0.000 0.829 156 Q CB -0.990 27.756 28.738 0.014 0.000 0.894 156 Q HN 0.538 nan 8.270 nan 0.000 0.433 157 D N 1.433 121.852 120.400 0.032 0.000 2.133 157 D HA -0.127 4.513 4.640 0.000 0.000 0.195 157 D C 2.046 178.375 176.300 0.048 0.000 0.997 157 D CA 1.134 55.151 54.000 0.029 0.000 0.840 157 D CB -0.309 40.517 40.800 0.043 0.000 0.947 157 D HN 0.241 nan 8.370 nan 0.000 0.452 158 I N 0.234 120.868 120.570 0.106 0.000 2.226 158 I HA -0.224 3.946 4.170 0.000 0.000 0.245 158 I C 2.514 178.713 176.117 0.136 0.000 1.100 158 I CA 0.962 62.366 61.300 0.172 0.000 1.374 158 I CB -0.084 38.079 38.000 0.272 0.000 1.057 158 I HN -0.067 nan 8.210 nan 0.000 0.413 159 R N 0.731 121.215 120.500 -0.027 0.000 2.070 159 R HA -0.191 4.149 4.340 0.000 0.000 0.233 159 R C 2.128 178.253 176.300 -0.291 0.000 1.137 159 R CA 1.955 57.718 56.100 -0.561 0.000 0.945 159 R CB -0.258 29.431 30.300 -1.017 0.000 0.845 159 R HN 0.331 nan 8.270 nan 0.000 0.430 160 N N 0.884 119.455 118.700 -0.216 0.000 2.137 160 N HA -0.199 4.541 4.740 0.000 0.000 0.190 160 N C 1.754 177.241 175.510 -0.039 0.000 1.017 160 N CA 1.081 54.026 53.050 -0.175 0.000 0.859 160 N CB -0.270 38.135 38.487 -0.136 0.000 1.002 160 N HN 0.263 nan 8.380 nan 0.000 0.428 161 L N 0.159 121.404 121.223 0.036 0.000 2.072 161 L HA 0.009 4.349 4.340 0.000 0.000 0.205 161 L C 2.076 179.055 176.870 0.182 0.000 1.079 161 L CA 0.793 55.710 54.840 0.128 0.000 0.752 161 L CB -0.289 41.849 42.059 0.131 0.000 0.906 161 L HN 0.121 nan 8.230 nan 0.000 0.436 162 A N -0.740 122.192 122.820 0.186 0.000 2.070 162 A HA -0.274 4.046 4.320 0.000 0.000 0.220 162 A C 2.029 179.801 177.584 0.313 0.000 1.159 162 A CA 1.511 53.707 52.037 0.265 0.000 0.656 162 A CB -0.707 18.480 19.000 0.312 0.000 0.800 162 A HN 0.525 nan 8.150 nan 0.000 0.453 163 F N 0.198 120.135 119.950 -0.022 0.000 2.179 163 F HA 0.046 4.573 4.527 0.000 0.000 0.292 163 F C 1.783 177.397 175.800 -0.309 0.000 1.089 163 F CA 1.206 59.007 58.000 -0.332 0.000 1.295 163 F CB -0.242 38.228 39.000 -0.884 0.000 1.041 163 F HN 0.093 nan 8.300 nan 0.000 0.487 164 L N 0.313 121.377 121.223 -0.266 0.000 2.187 164 L HA -0.165 4.175 4.340 0.000 0.000 0.213 164 L C 2.619 179.250 176.870 -0.398 0.000 1.100 164 L CA 1.244 55.798 54.840 -0.476 0.000 0.765 164 L CB -1.530 40.394 42.059 -0.225 0.000 0.904 164 L HN 0.428 nan 8.230 nan 0.000 0.437 165 G N 0.265 108.970 108.800 -0.158 0.000 2.454 165 G HA2 -0.168 3.792 3.960 0.000 0.000 0.214 165 G HA3 -0.168 3.792 3.960 0.000 0.000 0.214 165 G C 1.535 176.337 174.900 -0.163 0.000 1.217 165 G CA 0.313 45.322 45.100 -0.152 0.000 0.799 165 G HN 0.171 nan 8.290 nan 0.000 0.538 166 I N 1.718 122.233 120.570 -0.091 0.000 2.185 166 I HA -0.301 3.869 4.170 0.000 0.000 0.246 166 I C 3.288 179.281 176.117 -0.207 0.000 1.088 166 I CA 1.360 62.612 61.300 -0.080 0.000 1.347 166 I CB -0.520 37.518 38.000 0.063 0.000 1.041 166 I HN 0.282 nan 8.210 nan 0.000 0.415 167 A N 0.337 122.910 122.820 -0.413 0.000 1.845 167 A HA -0.298 4.022 4.320 0.000 0.000 0.215 167 A C 2.288 179.774 177.584 -0.162 0.000 1.195 167 A CA 1.768 53.583 52.037 -0.370 0.000 0.616 167 A CB -1.203 17.446 19.000 -0.584 0.000 0.832 167 A HN 0.525 nan 8.150 nan 0.000 0.443 168 Y N 0.648 120.784 120.300 -0.272 0.000 2.439 168 Y HA -0.105 4.445 4.550 0.000 0.000 0.292 168 Y C 2.050 177.849 175.900 -0.168 0.000 1.130 168 Y CA 1.641 59.630 58.100 -0.185 0.000 1.254 168 Y CB -0.394 37.913 38.460 -0.255 0.000 1.000 168 Y HN 0.512 nan 8.280 nan 0.000 0.554 169 N N -1.190 117.378 118.700 -0.219 0.000 2.245 169 N HA -0.140 4.600 4.740 0.000 0.000 0.185 169 N C 1.777 177.178 175.510 -0.182 0.000 1.036 169 N CA 1.553 54.476 53.050 -0.212 0.000 0.857 169 N CB -0.163 38.277 38.487 -0.079 0.000 1.015 169 N HN 0.382 nan 8.380 nan 0.000 0.436 170 T N -1.259 113.214 114.554 -0.135 0.000 3.023 170 T HA 0.035 4.385 4.350 0.000 0.000 0.266 170 T C 1.240 175.863 174.700 -0.128 0.000 1.093 170 T CA 0.461 62.495 62.100 -0.109 0.000 1.129 170 T CB -0.172 68.650 68.868 -0.077 0.000 0.899 170 T HN 0.296 nan 8.240 nan 0.000 0.491 171 L N -0.644 120.489 121.223 -0.150 0.000 4.429 171 L HA -0.129 4.211 4.340 0.000 0.000 0.422 171 L C 0.305 177.092 176.870 -0.138 0.000 1.149 171 L CA 0.005 54.764 54.840 -0.135 0.000 0.972 171 L CB -1.426 40.558 42.059 -0.125 0.000 2.059 171 L HN 0.435 nan 8.230 nan 0.000 0.870 172 L N -0.205 120.945 121.223 -0.122 0.000 2.473 172 L HA 0.151 4.491 4.340 0.000 0.000 0.268 172 L C 1.316 178.133 176.870 -0.089 0.000 1.215 172 L CA 0.072 54.848 54.840 -0.106 0.000 0.823 172 L CB 0.423 42.440 42.059 -0.070 0.000 1.099 172 L HN 0.113 nan 8.230 nan 0.000 0.483 173 R N 0.851 121.306 120.500 -0.076 0.000 2.560 173 R HA 0.193 4.533 4.340 0.000 0.000 0.270 173 R C 1.387 177.698 176.300 0.018 0.000 1.074 173 R CA -0.345 55.730 56.100 -0.040 0.000 1.140 173 R CB 0.808 31.073 30.300 -0.058 0.000 1.073 173 R HN 0.613 nan 8.270 nan 0.000 0.527 174 I N -0.592 120.017 120.570 0.065 0.000 2.179 174 I HA -0.169 4.001 4.170 0.000 0.000 0.242 174 I C 1.884 178.059 176.117 0.097 0.000 1.088 174 I CA 1.737 63.117 61.300 0.133 0.000 1.357 174 I CB -0.623 37.480 38.000 0.172 0.000 1.051 174 I HN 0.581 nan 8.210 nan 0.000 0.409 175 A N 0.999 123.855 122.820 0.059 0.000 2.024 175 A HA -0.205 4.115 4.320 0.000 0.000 0.220 175 A C 2.217 179.832 177.584 0.052 0.000 1.164 175 A CA 1.949 54.017 52.037 0.051 0.000 0.643 175 A CB -0.696 18.334 19.000 0.049 0.000 0.806 175 A HN 0.655 nan 8.150 nan 0.000 0.451 176 E N -0.478 119.749 120.200 0.044 0.000 2.112 176 E HA -0.030 4.320 4.350 0.000 0.000 0.190 176 E C 1.792 178.441 176.600 0.082 0.000 0.979 176 E CA 0.888 57.311 56.400 0.039 0.000 0.814 176 E CB -0.155 29.544 29.700 -0.002 0.000 0.762 176 E HN 0.702 nan 8.360 nan 0.000 0.460 177 I N 0.897 121.534 120.570 0.112 0.000 2.439 177 I HA -0.157 4.013 4.170 0.000 0.000 0.251 177 I C 2.425 178.702 176.117 0.266 0.000 1.139 177 I CA 0.599 62.020 61.300 0.202 0.000 1.438 177 I CB -0.295 37.840 38.000 0.224 0.000 1.085 177 I HN 0.053 nan 8.210 nan 0.000 0.427 178 A N 1.010 123.930 122.820 0.167 0.000 2.015 178 A HA -0.113 4.207 4.320 0.000 0.000 0.219 178 A C 2.335 179.943 177.584 0.039 0.000 1.163 178 A CA 1.043 53.135 52.037 0.091 0.000 0.646 178 A CB -0.412 18.589 19.000 0.001 0.000 0.806 178 A HN 0.332 nan 8.150 nan 0.000 0.448 179 R N -0.615 119.951 120.500 0.110 0.000 2.240 179 R HA 0.205 4.545 4.340 0.000 0.000 0.203 179 R C -0.091 176.422 176.300 0.354 0.000 1.011 179 R CA -0.068 56.152 56.100 0.200 0.000 1.007 179 R CB -0.216 30.174 30.300 0.148 0.000 0.911 179 R HN 0.456 nan 8.270 nan 0.000 0.468 180 I N 3.302 124.043 120.570 0.285 0.000 2.752 180 I HA -0.121 4.049 4.170 0.000 0.000 0.289 180 I C 0.803 177.106 176.117 0.310 0.000 1.197 180 I CA 0.702 62.151 61.300 0.248 0.000 1.432 180 I CB 0.209 38.332 38.000 0.205 0.000 1.359 180 I HN 0.072 nan 8.210 nan 0.000 0.571 181 R N 5.011 125.611 120.500 0.167 0.000 2.810 181 R HA 0.416 4.756 4.340 0.000 0.000 0.245 181 R C 0.717 177.033 176.300 0.027 0.000 1.168 181 R CA -0.868 55.257 56.100 0.041 0.000 1.096 181 R CB 0.386 30.634 30.300 -0.086 0.000 1.259 181 R HN 0.314 nan 8.270 nan 0.000 0.518 182 V N 1.004 120.906 119.914 -0.021 0.000 2.667 182 V HA -0.193 3.927 4.120 0.000 0.000 0.252 182 V C 1.367 177.452 176.094 -0.015 0.000 1.065 182 V CA 1.851 64.137 62.300 -0.023 0.000 1.083 182 V CB -0.602 31.193 31.823 -0.046 0.000 0.692 182 V HN 0.661 nan 8.190 nan 0.000 0.468 183 K N -0.541 119.851 120.400 -0.014 0.000 2.367 183 K HA 0.118 4.438 4.320 0.000 0.000 0.194 183 K C 1.080 177.694 176.600 0.023 0.000 1.027 183 K CA 0.349 56.632 56.287 -0.007 0.000 1.075 183 K CB -0.177 32.307 32.500 -0.026 0.000 0.845 183 K HN 0.244 nan 8.250 nan 0.000 0.529 184 D N 1.142 121.583 120.400 0.069 0.000 2.350 184 D HA -0.052 4.588 4.640 0.000 0.000 0.216 184 D C 0.338 176.705 176.300 0.112 0.000 0.968 184 D CA 0.562 54.652 54.000 0.151 0.000 0.894 184 D CB -0.063 40.849 40.800 0.188 0.000 0.909 184 D HN 0.180 nan 8.370 nan 0.000 0.520 185 I N 1.115 121.720 120.570 0.059 0.000 2.575 185 I HA 0.161 4.331 4.170 0.000 0.000 0.285 185 I C 0.789 176.924 176.117 0.030 0.000 1.085 185 I CA -0.720 60.605 61.300 0.042 0.000 1.403 185 I CB 0.401 38.415 38.000 0.023 0.000 1.409 185 I HN -0.214 nan 8.210 nan 0.000 0.557 186 S N 6.433 122.151 115.700 0.030 0.000 2.595 186 S HA 0.747 5.217 4.470 0.000 0.000 0.281 186 S C -0.432 174.179 174.600 0.018 0.000 1.117 186 S CA -1.199 57.013 58.200 0.020 0.000 0.873 186 S CB 2.977 66.191 63.200 0.023 0.000 1.108 186 S HN 0.476 nan 8.310 nan 0.000 0.477 187 R N 0.401 120.909 120.500 0.013 0.000 2.720 187 R HA 0.767 5.107 4.340 0.000 0.000 0.272 187 R C 0.395 176.703 176.300 0.013 0.000 0.991 187 R CA -0.210 55.898 56.100 0.014 0.000 1.010 187 R CB 1.427 31.733 30.300 0.010 0.000 1.141 187 R HN 1.064 nan 8.270 nan 0.000 0.494 188 T N -4.275 110.287 114.554 0.014 0.000 3.265 188 T HA 0.182 4.532 4.350 0.000 0.000 0.263 188 T C -0.131 174.576 174.700 0.013 0.000 0.862 188 T CA -0.165 61.943 62.100 0.013 0.000 0.900 188 T CB 0.665 69.542 68.868 0.014 0.000 1.260 188 T HN 0.432 nan 8.240 nan 0.000 0.547 189 D N 0.485 120.894 120.400 0.015 0.000 2.445 189 D HA 0.463 5.103 4.640 0.000 0.000 0.236 189 D C 0.774 177.084 176.300 0.017 0.000 1.315 189 D CA 0.506 54.515 54.000 0.015 0.000 0.924 189 D CB 1.062 41.871 40.800 0.015 0.000 1.447 189 D HN 0.574 nan 8.370 nan 0.000 0.532 190 G N 1.034 109.843 108.800 0.015 0.000 2.241 190 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 190 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 190 G C 0.902 175.813 174.900 0.018 0.000 0.998 190 G CA 0.482 45.592 45.100 0.016 0.000 0.621 190 G HN 1.032 nan 8.290 nan 0.000 0.519 191 G N -0.018 108.793 108.800 0.019 0.000 4.172 191 G HA2 0.148 4.108 3.960 0.000 0.000 0.204 191 G HA3 0.148 4.108 3.960 0.000 0.000 0.204 191 G C 0.481 175.396 174.900 0.025 0.000 1.256 191 G CA 0.504 45.616 45.100 0.021 0.000 0.886 191 G HN 1.450 nan 8.290 nan 0.000 0.344 192 R N 2.205 122.722 120.500 0.029 0.000 2.503 192 R HA 0.177 4.517 4.340 0.000 0.000 0.271 192 R C 0.702 177.019 176.300 0.028 0.000 0.960 192 R CA 0.998 57.118 56.100 0.033 0.000 1.104 192 R CB -0.346 29.974 30.300 0.033 0.000 0.879 192 R HN 0.522 nan 8.270 nan 0.000 0.420 193 M N 1.038 120.657 119.600 0.032 0.000 2.527 193 M HA 0.531 5.011 4.480 0.000 0.000 0.283 193 M C -0.583 175.734 176.300 0.028 0.000 1.188 193 M CA -1.124 54.193 55.300 0.028 0.000 0.941 193 M CB 0.468 33.086 32.600 0.030 0.000 1.498 193 M HN 0.408 nan 8.290 nan 0.000 0.510 194 L N 0.599 121.840 121.223 0.029 0.000 2.350 194 L HA 0.683 5.023 4.340 0.000 0.000 0.260 194 L C -1.419 175.476 176.870 0.042 0.000 1.015 194 L CA -0.521 54.338 54.840 0.031 0.000 0.821 194 L CB 2.428 44.506 42.059 0.031 0.000 1.370 194 L HN 0.660 nan 8.230 nan 0.000 0.416 195 I N 2.269 122.865 120.570 0.043 0.000 2.439 195 I HA 0.299 4.469 4.170 0.000 0.000 0.285 195 I C -0.367 175.790 176.117 0.067 0.000 1.021 195 I CA -0.617 60.715 61.300 0.053 0.000 1.091 195 I CB 1.459 39.478 38.000 0.033 0.000 1.242 195 I HN 0.577 nan 8.210 nan 0.000 0.439 196 H N 7.187 126.266 119.070 0.014 0.000 2.690 196 H HA 0.427 4.983 4.556 0.000 0.000 0.365 196 H C -1.127 174.212 175.328 0.019 0.000 1.142 196 H CA 0.252 56.307 56.048 0.012 0.000 1.417 196 H CB 1.488 31.256 29.762 0.010 0.000 1.446 196 H HN 0.435 nan 8.280 nan 0.000 0.599 197 I N 1.033 121.158 120.570 -0.742 0.000 3.458 197 I HA 0.318 4.488 4.170 0.000 0.000 0.316 197 I C 0.279 176.104 176.117 -0.487 0.000 1.202 197 I CA -0.460 60.535 61.300 -0.509 0.000 0.929 197 I CB 2.067 39.947 38.000 -0.201 0.000 1.340 197 I HN 0.779 nan 8.210 nan 0.000 0.481 211 K N 0.150 120.547 120.400 -0.004 0.000 2.435 211 K HA 0.814 5.134 4.320 0.000 0.000 0.251 211 K C -1.386 175.214 176.600 0.001 0.000 0.954 211 K CA -0.732 55.548 56.287 -0.012 0.000 0.820 211 K CB 2.095 34.582 32.500 -0.021 0.000 1.292 211 K HN 0.521 nan 8.250 nan 0.000 0.436 212 A N 2.668 125.485 122.820 -0.005 0.000 2.355 212 A HA 0.760 5.080 4.320 0.000 0.000 0.317 212 A C -1.038 176.547 177.584 0.001 0.000 1.094 212 A CA -0.671 51.368 52.037 0.003 0.000 0.764 212 A CB 0.598 19.600 19.000 0.003 0.000 1.230 212 A HN 0.528 nan 8.150 nan 0.000 0.448 213 L N 2.033 123.265 121.223 0.015 0.000 2.325 213 L HA 0.503 4.843 4.340 0.000 0.000 0.278 213 L C 1.151 178.042 176.870 0.035 0.000 1.023 213 L CA -0.575 54.280 54.840 0.024 0.000 0.811 213 L CB 2.033 44.115 42.059 0.039 0.000 1.249 213 L HN 0.927 nan 8.230 nan 0.000 0.431 214 S N 1.917 117.645 115.700 0.047 0.000 2.617 214 S HA 0.201 4.671 4.470 0.000 0.000 0.255 214 S C 1.014 175.655 174.600 0.068 0.000 1.318 214 S CA -0.422 57.813 58.200 0.060 0.000 0.978 214 S CB 0.543 63.795 63.200 0.086 0.000 0.961 214 S HN 0.596 nan 8.310 nan 0.000 0.582 215 L N 0.502 121.764 121.223 0.066 0.000 2.095 215 L HA 0.130 4.470 4.340 0.000 0.000 0.204 215 L C 2.889 179.806 176.870 0.078 0.000 1.080 215 L CA 1.161 56.038 54.840 0.062 0.000 0.759 215 L CB -1.345 40.743 42.059 0.049 0.000 0.914 215 L HN 0.991 nan 8.230 nan 0.000 0.439 216 G N -0.438 108.418 108.800 0.094 0.000 2.446 216 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 216 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 216 G C 1.610 176.596 174.900 0.144 0.000 1.168 216 G CA 0.980 46.145 45.100 0.109 0.000 0.771 216 G HN 0.178 nan 8.290 nan 0.000 0.551 217 V N 0.594 120.616 119.914 0.179 0.000 2.453 217 V HA -0.117 4.003 4.120 0.000 0.000 0.247 217 V C 3.163 179.344 176.094 0.145 0.000 1.048 217 V CA 2.326 64.747 62.300 0.201 0.000 1.049 217 V CB -0.478 31.455 31.823 0.183 0.000 0.672 217 V HN 0.404 nan 8.190 nan 0.000 0.457 218 T N -0.773 113.846 114.554 0.109 0.000 2.803 218 T HA -0.248 4.102 4.350 0.000 0.000 0.269 218 T C 1.914 176.666 174.700 0.086 0.000 1.052 218 T CA 1.596 63.748 62.100 0.086 0.000 1.136 218 T CB -0.183 68.723 68.868 0.064 0.000 0.864 218 T HN 0.385 nan 8.240 nan 0.000 0.467 219 K N 0.272 120.724 120.400 0.087 0.000 2.211 219 K HA 0.090 4.410 4.320 0.000 0.000 0.203 219 K C 2.041 178.700 176.600 0.097 0.000 1.050 219 K CA 0.677 57.010 56.287 0.078 0.000 0.945 219 K CB -0.088 32.453 32.500 0.067 0.000 0.732 219 K HN 0.315 nan 8.250 nan 0.000 0.451 220 L N 0.098 121.397 121.223 0.127 0.000 2.049 220 L HA -0.111 4.229 4.340 0.000 0.000 0.203 220 L C 1.905 178.890 176.870 0.192 0.000 1.074 220 L CA 0.591 55.526 54.840 0.159 0.000 0.749 220 L CB -0.168 42.006 42.059 0.193 0.000 0.907 220 L HN -0.059 nan 8.230 nan 0.000 0.439 221 V N -0.123 119.901 119.914 0.182 0.000 3.330 221 V HA -0.178 3.942 4.120 0.000 0.000 0.273 221 V C 1.839 178.032 176.094 0.165 0.000 1.179 221 V CA 1.230 63.649 62.300 0.198 0.000 1.174 221 V CB -1.049 30.858 31.823 0.139 0.000 0.794 221 V HN 0.495 nan 8.190 nan 0.000 0.527 222 E N 0.633 120.909 120.200 0.127 0.000 2.110 222 E HA -0.047 4.303 4.350 0.000 0.000 0.193 222 E C 2.257 178.898 176.600 0.068 0.000 0.950 222 E CA 0.406 56.847 56.400 0.069 0.000 0.840 222 E CB -0.189 29.541 29.700 0.049 0.000 0.809 222 E HN 0.395 nan 8.360 nan 0.000 0.465 223 R N 1.413 121.977 120.500 0.106 0.000 2.133 223 R HA -0.202 4.138 4.340 0.000 0.000 0.247 223 R C 2.012 178.401 176.300 0.148 0.000 1.151 223 R CA 1.932 58.096 56.100 0.108 0.000 0.971 223 R CB -0.446 29.931 30.300 0.129 0.000 0.866 223 R HN 0.489 nan 8.270 nan 0.000 0.447 224 W N 0.536 121.860 121.300 0.040 0.000 2.409 224 W HA -0.139 4.521 4.660 0.000 0.000 0.299 224 W C 1.429 177.952 176.519 0.008 0.000 1.203 224 W CA 0.952 58.322 57.345 0.042 0.000 1.298 224 W CB -0.123 29.378 29.460 0.069 0.000 1.127 224 W HN 0.101 nan 8.180 nan 0.000 0.528 225 I N 1.905 122.269 120.570 -0.344 0.000 2.361 225 I HA -0.333 3.837 4.170 0.000 0.000 0.251 225 I C 2.696 178.599 176.117 -0.357 0.000 1.133 225 I CA 1.868 62.899 61.300 -0.449 0.000 1.413 225 I CB -0.759 37.129 38.000 -0.188 0.000 1.073 225 I HN 0.068 nan 8.210 nan 0.000 0.424 226 S N 1.305 116.874 115.700 -0.217 0.000 2.325 226 S HA -0.100 4.370 4.470 0.000 0.000 0.214 226 S C 1.841 176.336 174.600 -0.175 0.000 1.031 226 S CA 0.850 58.957 58.200 -0.154 0.000 0.972 226 S CB -1.128 62.027 63.200 -0.075 0.000 0.908 226 S HN 0.317 nan 8.310 nan 0.000 0.453 227 V N 1.658 121.486 119.914 -0.144 0.000 3.559 227 V HA 0.223 4.343 4.120 0.000 0.000 0.272 227 V C 1.556 177.521 176.094 -0.216 0.000 1.235 227 V CA 1.134 63.370 62.300 -0.107 0.000 1.192 227 V CB -1.223 30.602 31.823 0.002 0.000 0.930 227 V HN 0.766 nan 8.190 nan 0.000 0.492 228 S N -1.439 114.004 115.700 -0.427 0.000 2.727 228 S HA 0.420 4.890 4.470 0.000 0.000 0.249 228 S C 1.674 176.054 174.600 -0.366 0.000 1.079 228 S CA 0.869 58.709 58.200 -0.599 0.000 0.912 228 S CB 0.296 62.599 63.200 -1.495 0.000 0.861 228 S HN 1.872 nan 8.310 nan 0.000 0.484 229 G N 1.769 110.377 108.800 -0.320 0.000 2.246 229 G HA2 -0.272 3.688 3.960 0.000 0.000 0.273 229 G HA3 -0.272 3.688 3.960 0.000 0.000 0.273 229 G C 0.737 175.527 174.900 -0.183 0.000 1.055 229 G CA 0.711 45.691 45.100 -0.200 0.000 0.851 229 G HN 1.509 nan 8.290 nan 0.000 0.500 230 V N -3.400 116.366 119.914 -0.247 0.000 3.041 230 V HA 0.406 4.526 4.120 0.000 0.000 0.260 230 V C 2.699 178.721 176.094 -0.119 0.000 1.105 230 V CA 1.723 63.926 62.300 -0.161 0.000 1.125 230 V CB -0.446 31.278 31.823 -0.165 0.000 0.730 230 V HN 1.311 nan 8.190 nan 0.000 0.479 231 A N 0.900 123.639 122.820 -0.135 0.000 1.972 231 A HA -0.209 4.111 4.320 0.000 0.000 0.219 231 A C 1.805 179.345 177.584 -0.074 0.000 1.169 231 A CA 1.872 53.852 52.037 -0.096 0.000 0.635 231 A CB -0.836 18.107 19.000 -0.096 0.000 0.810 231 A HN 0.544 nan 8.150 nan 0.000 0.446 232 D N -0.015 120.339 120.400 -0.076 0.000 2.239 232 D HA -0.091 4.549 4.640 0.000 0.000 0.202 232 D C 0.163 176.434 176.300 -0.048 0.000 0.993 232 D CA 1.645 55.610 54.000 -0.057 0.000 0.874 232 D CB -0.037 40.729 40.800 -0.056 0.000 0.922 232 D HN 0.493 nan 8.370 nan 0.000 0.464 233 D N -2.039 118.329 120.400 -0.052 0.000 2.763 233 D HA 0.115 4.755 4.640 0.000 0.000 0.235 233 D C -2.146 174.120 176.300 -0.056 0.000 1.334 233 D CA -1.870 52.101 54.000 -0.047 0.000 0.950 233 D CB 2.124 42.899 40.800 -0.041 0.000 1.433 233 D HN -0.206 nan 8.370 nan 0.000 0.580 234 P HA -0.067 nan 4.420 nan 0.000 0.222 234 P C 0.747 177.999 177.300 -0.080 0.000 1.147 234 P CA 0.606 63.671 63.100 -0.058 0.000 0.790 234 P CB 0.559 32.230 31.700 -0.048 0.000 0.780 235 N N -0.348 118.298 118.700 -0.091 0.000 2.270 235 N HA -0.045 4.695 4.740 0.000 0.000 0.181 235 N C 0.688 176.068 175.510 -0.215 0.000 1.016 235 N CA 0.527 53.493 53.050 -0.139 0.000 0.870 235 N CB -0.767 37.655 38.487 -0.108 0.000 0.979 235 N HN 0.133 nan 8.380 nan 0.000 0.431 236 N N 1.200 119.822 118.700 -0.130 0.000 2.294 236 N HA -0.086 4.654 4.740 0.000 0.000 0.248 236 N C -0.380 175.077 175.510 -0.089 0.000 1.242 236 N CA 0.451 53.451 53.050 -0.082 0.000 0.848 236 N CB 0.104 38.580 38.487 -0.018 0.000 1.084 236 N HN 0.102 nan 8.380 nan 0.000 0.457 237 Y N 1.371 121.706 120.300 0.060 0.000 2.326 237 Y HA 0.042 4.592 4.550 0.000 0.000 0.333 237 Y C 1.759 177.710 175.900 0.085 0.000 1.240 237 Y CA -0.280 57.870 58.100 0.083 0.000 1.365 237 Y CB 0.578 39.109 38.460 0.119 0.000 1.289 237 Y HN 0.414 nan 8.280 nan 0.000 0.548 238 L N 0.838 122.200 121.223 0.231 0.000 1.989 238 L HA -0.166 4.174 4.340 0.000 0.000 0.211 238 L C -0.025 176.940 176.870 0.157 0.000 1.071 238 L CA 1.615 56.489 54.840 0.057 0.000 0.749 238 L CB -0.107 41.872 42.059 -0.133 0.000 0.890 238 L HN 0.448 nan 8.230 nan 0.000 0.431 239 F N -0.621 119.562 119.950 0.387 0.000 2.404 239 F HA 0.332 4.859 4.527 0.000 0.000 0.339 239 F C 0.632 176.589 175.800 0.261 0.000 1.105 239 F CA -0.962 57.221 58.000 0.304 0.000 1.087 239 F CB 0.929 39.973 39.000 0.073 0.000 1.143 239 F HN 0.180 nan 8.300 nan 0.000 0.491 240 C N 1.618 121.234 119.300 0.526 0.000 3.340 240 C HA 0.660 5.120 4.460 0.000 0.000 0.333 240 C C -0.174 174.964 174.990 0.246 0.000 1.464 240 C CA -1.494 57.728 59.018 0.339 0.000 1.337 240 C CB 1.764 29.711 27.740 0.344 0.000 1.740 240 C HN 0.803 nan 8.230 nan 0.000 0.450 241 R N 0.074 120.674 120.500 0.166 0.000 2.784 241 R HA 0.515 4.855 4.340 0.000 0.000 0.266 241 R C -1.099 175.291 176.300 0.150 0.000 1.044 241 R CA 0.206 56.371 56.100 0.108 0.000 1.151 241 R CB 0.716 31.063 30.300 0.077 0.000 1.037 241 R HN 0.708 nan 8.270 nan 0.000 0.478 242 V N 5.171 125.145 119.914 0.099 0.000 2.629 242 V HA 0.165 4.285 4.120 0.000 0.000 0.263 242 V C 0.077 176.211 176.094 0.066 0.000 0.959 242 V CA -0.792 61.576 62.300 0.114 0.000 0.869 242 V CB 1.039 32.937 31.823 0.124 0.000 1.060 242 V HN 0.694 nan 8.190 nan 0.000 0.474 243 R N 2.646 123.183 120.500 0.061 0.000 2.924 243 R HA 0.019 4.359 4.340 0.000 0.000 0.272 243 R C 1.645 177.967 176.300 0.038 0.000 1.012 243 R CA 0.018 56.143 56.100 0.041 0.000 1.171 243 R CB 0.552 30.875 30.300 0.039 0.000 1.086 243 R HN 0.793 nan 8.270 nan 0.000 0.489 244 K N 0.351 120.768 120.400 0.028 0.000 2.520 244 K HA -0.175 4.145 4.320 0.000 0.000 0.197 244 K C 0.679 177.296 176.600 0.028 0.000 1.043 244 K CA 2.043 58.345 56.287 0.025 0.000 0.944 244 K CB -0.443 32.069 32.500 0.019 0.000 0.770 244 K HN 0.670 nan 8.250 nan 0.000 0.480 245 N N 0.085 118.804 118.700 0.032 0.000 2.322 245 N HA 0.098 4.838 4.740 0.000 0.000 0.216 245 N C 0.518 176.052 175.510 0.041 0.000 1.144 245 N CA -0.032 53.037 53.050 0.032 0.000 0.830 245 N CB 0.415 38.920 38.487 0.029 0.000 1.034 245 N HN 0.246 nan 8.380 nan 0.000 0.484 246 G N 0.204 109.034 108.800 0.050 0.000 2.233 246 G HA2 -0.279 3.681 3.960 0.000 0.000 0.270 246 G HA3 -0.279 3.681 3.960 0.000 0.000 0.270 246 G C -0.204 174.741 174.900 0.076 0.000 1.011 246 G CA 0.472 45.611 45.100 0.066 0.000 0.762 246 G HN 0.300 nan 8.290 nan 0.000 0.511 247 V N 0.376 120.333 119.914 0.071 0.000 2.357 247 V HA 0.761 4.881 4.120 0.000 0.000 0.284 247 V C 0.705 176.853 176.094 0.090 0.000 1.018 247 V CA -0.603 61.738 62.300 0.068 0.000 0.841 247 V CB 1.354 33.204 31.823 0.045 0.000 0.991 247 V HN 0.955 nan 8.190 nan 0.000 0.437 248 A N 3.900 126.783 122.820 0.105 0.000 2.388 248 A HA 0.744 5.064 4.320 0.000 0.000 0.257 248 A C 0.592 178.231 177.584 0.091 0.000 1.095 248 A CA 0.122 52.246 52.037 0.145 0.000 0.791 248 A CB 0.684 19.773 19.000 0.149 0.000 1.029 248 A HN 1.415 nan 8.150 nan 0.000 0.489 249 A N 4.271 127.161 122.820 0.116 0.000 2.937 249 A HA 0.623 4.943 4.320 0.000 0.000 0.338 249 A C -2.520 175.125 177.584 0.102 0.000 1.273 249 A CA -1.469 50.619 52.037 0.086 0.000 0.937 249 A CB -0.464 18.583 19.000 0.078 0.000 1.133 249 A HN 0.603 nan 8.150 nan 0.000 0.491 250 P HA 0.279 nan 4.420 nan 0.000 0.269 250 P C 0.075 177.430 177.300 0.092 0.000 1.217 250 P CA 0.371 63.520 63.100 0.082 0.000 0.783 250 P CB 0.825 32.529 31.700 0.007 0.000 0.898 251 S N -0.038 115.740 115.700 0.129 0.000 2.586 251 S HA 0.577 5.047 4.470 0.000 0.000 0.277 251 S C -0.610 174.100 174.600 0.184 0.000 1.131 251 S CA -0.068 58.212 58.200 0.134 0.000 0.848 251 S CB 0.505 63.793 63.200 0.145 0.000 1.091 251 S HN 0.355 nan 8.310 nan 0.000 0.453 252 A N 1.933 124.809 122.820 0.093 0.000 2.469 252 A HA 0.360 4.680 4.320 0.000 0.000 0.245 252 A C 1.647 179.276 177.584 0.076 0.000 1.221 252 A CA 1.049 53.054 52.037 -0.054 0.000 0.946 252 A CB -0.430 18.492 19.000 -0.130 0.000 1.049 252 A HN 1.283 nan 8.150 nan 0.000 0.529 253 T N -2.305 112.358 114.554 0.183 0.000 2.898 253 T HA 0.132 4.482 4.350 0.000 0.000 0.241 253 T C 1.120 175.980 174.700 0.267 0.000 1.024 253 T CA 1.254 63.462 62.100 0.180 0.000 1.174 253 T CB -0.348 68.582 68.868 0.103 0.000 0.873 253 T HN 0.221 nan 8.240 nan 0.000 0.422 254 S N 1.325 117.153 115.700 0.213 0.000 2.608 254 S HA 0.551 5.021 4.470 0.000 0.000 0.291 254 S C -0.683 173.927 174.600 0.016 0.000 1.146 254 S CA -0.895 57.370 58.200 0.108 0.000 1.043 254 S CB 1.084 64.320 63.200 0.059 0.000 1.037 254 S HN 0.777 nan 8.310 nan 0.000 0.520 255 Q N 2.904 122.565 119.800 -0.232 0.000 2.399 255 Q HA 0.554 4.894 4.340 0.000 0.000 0.276 255 Q C -0.956 174.922 176.000 -0.204 0.000 1.098 255 Q CA -1.016 54.500 55.803 -0.477 0.000 0.827 255 Q CB 0.977 29.082 28.738 -1.055 0.000 1.386 255 Q HN 0.580 nan 8.270 nan 0.000 0.443 256 L N 2.956 124.097 121.223 -0.135 0.000 2.559 256 L HA 0.038 4.378 4.340 0.000 0.000 0.274 256 L C 0.460 177.273 176.870 -0.096 0.000 1.205 256 L CA 0.058 54.848 54.840 -0.082 0.000 0.907 256 L CB 0.684 42.701 42.059 -0.069 0.000 1.153 256 L HN 0.933 nan 8.230 nan 0.000 0.490 257 S N 1.105 116.759 115.700 -0.076 0.000 2.576 257 S HA -0.013 4.457 4.470 0.000 0.000 0.272 257 S C 1.359 175.926 174.600 -0.054 0.000 1.352 257 S CA -0.148 58.019 58.200 -0.055 0.000 1.021 257 S CB 1.175 64.352 63.200 -0.037 0.000 0.887 257 S HN 0.786 nan 8.310 nan 0.000 0.542 258 T N 0.104 114.647 114.554 -0.018 0.000 2.821 258 T HA -0.180 4.170 4.350 0.000 0.000 0.267 258 T C 1.775 176.470 174.700 -0.008 0.000 1.046 258 T CA 1.142 63.243 62.100 0.002 0.000 1.139 258 T CB -0.489 68.401 68.868 0.035 0.000 0.871 258 T HN 0.710 nan 8.240 nan 0.000 0.454 259 R N 1.815 122.310 120.500 -0.007 0.000 2.105 259 R HA 0.043 4.383 4.340 0.000 0.000 0.239 259 R C 2.577 178.853 176.300 -0.039 0.000 1.135 259 R CA 1.498 57.593 56.100 -0.009 0.000 0.967 259 R CB -0.936 29.362 30.300 -0.004 0.000 0.861 259 R HN 0.502 nan 8.270 nan 0.000 0.442 260 A N 0.644 123.418 122.820 -0.077 0.000 1.877 260 A HA -0.109 4.211 4.320 0.000 0.000 0.216 260 A C 2.176 179.622 177.584 -0.229 0.000 1.186 260 A CA 1.486 53.443 52.037 -0.133 0.000 0.620 260 A CB -0.605 18.309 19.000 -0.144 0.000 0.822 260 A HN 0.365 nan 8.150 nan 0.000 0.443 261 L N -0.812 120.243 121.223 -0.279 0.000 2.083 261 L HA -0.218 4.122 4.340 0.000 0.000 0.209 261 L C 2.547 179.319 176.870 -0.163 0.000 1.083 261 L CA 1.650 56.190 54.840 -0.500 0.000 0.752 261 L CB -0.644 41.235 42.059 -0.300 0.000 0.899 261 L HN 0.468 nan 8.230 nan 0.000 0.433 262 E N 0.214 120.428 120.200 0.023 0.000 2.072 262 E HA -0.162 4.188 4.350 0.000 0.000 0.191 262 E C 2.270 178.948 176.600 0.130 0.000 0.985 262 E CA 1.012 57.509 56.400 0.161 0.000 0.801 262 E CB -0.304 29.452 29.700 0.094 0.000 0.750 262 E HN 0.536 nan 8.360 nan 0.000 0.452 263 G N 1.004 109.812 108.800 0.013 0.000 2.462 263 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 263 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 263 G C 1.537 176.427 174.900 -0.016 0.000 1.121 263 G CA 0.545 45.647 45.100 0.003 0.000 0.758 263 G HN 0.148 nan 8.290 nan 0.000 0.559 264 I N -0.669 119.820 120.570 -0.136 0.000 2.315 264 I HA -0.056 4.114 4.170 0.000 0.000 0.248 264 I C 2.341 178.414 176.117 -0.073 0.000 1.117 264 I CA 0.601 61.770 61.300 -0.220 0.000 1.404 264 I CB -0.170 37.486 38.000 -0.574 0.000 1.071 264 I HN 0.060 nan 8.210 nan 0.000 0.419 265 F N 1.401 121.367 119.950 0.027 0.000 2.113 265 F HA -0.166 4.361 4.527 0.000 0.000 0.297 265 F C 2.479 178.461 175.800 0.303 0.000 1.103 265 F CA 1.486 59.573 58.000 0.146 0.000 1.248 265 F CB -0.448 38.630 39.000 0.130 0.000 0.999 265 F HN 0.036 nan 8.300 nan 0.000 0.475 266 E N 0.029 120.458 120.200 0.382 0.000 2.007 266 E HA -0.220 4.130 4.350 0.000 0.000 0.194 266 E C 2.430 179.181 176.600 0.251 0.000 0.999 266 E CA 1.122 57.681 56.400 0.266 0.000 0.811 266 E CB -0.591 29.198 29.700 0.148 0.000 0.762 266 E HN 0.312 nan 8.360 nan 0.000 0.450 267 A N 1.066 123.985 122.820 0.164 0.000 1.881 267 A HA -0.314 4.006 4.320 0.000 0.000 0.219 267 A C 2.461 180.154 177.584 0.182 0.000 1.215 267 A CA 2.651 54.764 52.037 0.126 0.000 0.648 267 A CB -1.488 17.546 19.000 0.056 0.000 0.832 267 A HN 0.273 nan 8.150 nan 0.000 0.455 268 T N -1.464 113.222 114.554 0.219 0.000 2.721 268 T HA -0.229 4.121 4.350 0.000 0.000 0.268 268 T C 1.851 176.801 174.700 0.415 0.000 1.038 268 T CA 1.685 63.961 62.100 0.293 0.000 1.145 268 T CB -0.476 68.578 68.868 0.310 0.000 0.858 268 T HN 0.645 nan 8.240 nan 0.000 0.459 269 H N 0.852 120.138 119.070 0.359 0.000 2.307 269 H HA 0.101 4.657 4.556 0.000 0.000 0.303 269 H C 2.610 178.022 175.328 0.140 0.000 1.073 269 H CA 1.220 57.345 56.048 0.129 0.000 1.338 269 H CB -0.031 29.631 29.762 -0.167 0.000 1.389 269 H HN 0.184 nan 8.280 nan 0.000 0.503 270 R N 0.616 121.254 120.500 0.230 0.000 2.159 270 R HA -0.110 4.230 4.340 0.000 0.000 0.237 270 R C 2.450 178.799 176.300 0.081 0.000 1.131 270 R CA 0.563 56.750 56.100 0.145 0.000 0.982 270 R CB -0.190 30.181 30.300 0.119 0.000 0.868 270 R HN 0.337 nan 8.270 nan 0.000 0.453 271 L N 0.814 122.090 121.223 0.088 0.000 2.027 271 L HA -0.154 4.186 4.340 0.000 0.000 0.206 271 L C 1.858 178.717 176.870 -0.018 0.000 1.074 271 L CA 1.854 56.722 54.840 0.047 0.000 0.745 271 L CB -0.378 41.726 42.059 0.075 0.000 0.898 271 L HN 0.190 nan 8.230 nan 0.000 0.433 272 I N -1.496 119.040 120.570 -0.057 0.000 2.480 272 I HA -0.241 3.929 4.170 0.000 0.000 0.251 272 I C 1.288 177.106 176.117 -0.499 0.000 1.124 272 I CA 0.864 61.991 61.300 -0.289 0.000 1.444 272 I CB -0.066 37.698 38.000 -0.393 0.000 1.098 272 I HN 0.198 nan 8.210 nan 0.000 0.428 273 Y N 0.703 120.858 120.300 -0.241 0.000 2.557 273 Y HA 0.485 5.035 4.550 0.000 0.000 0.247 273 Y C 1.168 177.016 175.900 -0.087 0.000 1.164 273 Y CA -0.113 57.872 58.100 -0.193 0.000 1.218 273 Y CB 0.040 38.313 38.460 -0.312 0.000 1.210 273 Y HN 0.129 nan 8.280 nan 0.000 0.529 274 G N 1.165 110.004 108.800 0.066 0.000 2.860 274 G HA2 0.001 3.961 3.960 0.000 0.000 0.553 274 G HA3 0.001 3.961 3.960 0.000 0.000 0.553 274 G C 0.314 175.266 174.900 0.086 0.000 1.439 274 G CA -0.746 44.390 45.100 0.060 0.000 0.879 274 G HN 0.640 nan 8.290 nan 0.000 0.545 284 L N -0.214 121.009 121.223 -0.000 0.000 2.249 284 L HA 0.351 4.691 4.340 0.000 0.000 0.207 284 L C 1.581 178.248 176.870 -0.339 0.000 1.090 284 L CA 1.371 56.139 54.840 -0.119 0.000 0.802 284 L CB 0.048 42.050 42.059 -0.096 0.000 0.947 284 L HN 0.276 nan 8.230 nan 0.000 0.453 285 A N -2.129 120.470 122.820 -0.370 0.000 3.200 285 A HA 0.424 4.744 4.320 0.000 0.000 0.208 285 A C -1.303 176.017 177.584 -0.440 0.000 1.360 285 A CA -0.516 51.036 52.037 -0.807 0.000 0.892 285 A CB 0.087 18.802 19.000 -0.475 0.000 1.600 285 A HN 0.021 nan 8.150 nan 0.000 0.501 286 W N 0.529 121.700 121.300 -0.216 0.000 2.449 286 W HA 0.594 5.255 4.660 0.000 0.000 0.331 286 W C 0.084 176.581 176.519 -0.036 0.000 1.119 286 W CA -0.429 56.882 57.345 -0.058 0.000 1.240 286 W CB 1.335 30.895 29.460 0.167 0.000 1.251 286 W HN 0.821 nan 8.180 nan 0.000 0.576 287 S N -0.574 115.165 115.700 0.065 0.000 2.704 287 S HA 0.564 5.034 4.470 0.000 0.000 0.296 287 S C 0.934 175.327 174.600 -0.344 0.000 1.138 287 S CA -0.278 57.935 58.200 0.022 0.000 0.875 287 S CB 1.398 64.741 63.200 0.238 0.000 1.151 287 S HN 0.610 nan 8.310 nan 0.000 0.500 288 G N 0.680 109.440 108.800 -0.066 0.000 2.562 288 G HA2 -0.266 3.694 3.960 0.000 0.000 0.223 288 G HA3 -0.266 3.694 3.960 0.000 0.000 0.223 288 G C 0.985 175.799 174.900 -0.142 0.000 1.102 288 G CA 1.605 46.683 45.100 -0.036 0.000 0.742 288 G HN 1.064 nan 8.290 nan 0.000 0.587 289 H N -1.587 117.296 119.070 -0.312 0.000 2.475 289 H HA 0.476 5.032 4.556 0.000 0.000 0.276 289 H C 1.350 176.481 175.328 -0.329 0.000 1.126 289 H CA 0.198 56.094 56.048 -0.254 0.000 1.023 289 H CB -0.222 29.489 29.762 -0.085 0.000 1.669 289 H HN 0.089 nan 8.280 nan 0.000 0.573 290 S N 0.388 115.723 115.700 -0.608 0.000 2.406 290 S HA 0.052 4.523 4.470 0.000 0.000 0.228 290 S C 2.257 176.688 174.600 -0.281 0.000 1.020 290 S CA 0.825 58.730 58.200 -0.492 0.000 0.965 290 S CB 0.028 62.967 63.200 -0.433 0.000 0.798 290 S HN 0.655 nan 8.310 nan 0.000 0.488 291 A N 2.031 124.701 122.820 -0.250 0.000 1.930 291 A HA -0.049 4.271 4.320 0.000 0.000 0.217 291 A C 2.129 179.749 177.584 0.061 0.000 1.175 291 A CA 0.982 53.089 52.037 0.118 0.000 0.627 291 A CB -0.343 18.771 19.000 0.190 0.000 0.815 291 A HN 0.388 nan 8.150 nan 0.000 0.443 292 R N -0.664 119.810 120.500 -0.043 0.000 2.066 292 R HA -0.073 4.267 4.340 0.000 0.000 0.232 292 R C 2.046 178.334 176.300 -0.019 0.000 1.131 292 R CA 1.479 57.586 56.100 0.011 0.000 0.955 292 R CB -0.657 29.691 30.300 0.081 0.000 0.851 292 R HN 0.358 nan 8.270 nan 0.000 0.432 293 V N 0.465 120.226 119.914 -0.256 0.000 2.332 293 V HA -0.193 3.927 4.120 0.000 0.000 0.248 293 V C 2.400 178.391 176.094 -0.171 0.000 1.055 293 V CA 2.185 64.210 62.300 -0.459 0.000 1.038 293 V CB -0.970 30.434 31.823 -0.698 0.000 0.651 293 V HN 0.588 nan 8.190 nan 0.000 0.450 294 G N -0.626 108.138 108.800 -0.060 0.000 2.422 294 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 294 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 294 G C 1.751 176.746 174.900 0.159 0.000 1.146 294 G CA 1.032 46.167 45.100 0.058 0.000 0.769 294 G HN 0.613 nan 8.290 nan 0.000 0.547 295 A N 1.180 124.084 122.820 0.140 0.000 1.898 295 A HA 0.318 4.638 4.320 0.000 0.000 0.216 295 A C 2.829 180.412 177.584 -0.003 0.000 1.181 295 A CA 2.122 54.140 52.037 -0.032 0.000 0.620 295 A CB -0.814 17.993 19.000 -0.323 0.000 0.819 295 A HN 0.753 nan 8.150 nan 0.000 0.442 296 A N -0.134 122.708 122.820 0.035 0.000 1.883 296 A HA -0.210 4.110 4.320 0.000 0.000 0.217 296 A C 2.263 179.870 177.584 0.038 0.000 1.186 296 A CA 1.783 53.855 52.037 0.058 0.000 0.624 296 A CB -0.519 18.538 19.000 0.094 0.000 0.822 296 A HN 0.543 nan 8.150 nan 0.000 0.444 297 R N -0.461 120.059 120.500 0.033 0.000 2.082 297 R HA -0.138 4.202 4.340 0.000 0.000 0.234 297 R C 1.902 178.226 176.300 0.040 0.000 1.136 297 R CA 1.659 57.777 56.100 0.030 0.000 0.935 297 R CB -0.497 29.815 30.300 0.021 0.000 0.842 297 R HN 0.508 nan 8.270 nan 0.000 0.430 298 D N 0.271 120.711 120.400 0.067 0.000 2.133 298 D HA -0.218 4.422 4.640 0.000 0.000 0.195 298 D C 1.921 178.255 176.300 0.057 0.000 0.997 298 D CA 1.511 55.559 54.000 0.080 0.000 0.840 298 D CB -0.120 40.780 40.800 0.166 0.000 0.947 298 D HN 0.280 nan 8.370 nan 0.000 0.452 299 M N 0.470 120.094 119.600 0.040 0.000 2.077 299 M HA -0.111 4.369 4.480 0.000 0.000 0.261 299 M C 2.407 178.720 176.300 0.021 0.000 1.070 299 M CA 1.334 56.647 55.300 0.022 0.000 1.125 299 M CB -0.250 32.355 32.600 0.008 0.000 1.339 299 M HN -0.045 nan 8.290 nan 0.000 0.409 300 A N 0.746 123.579 122.820 0.021 0.000 2.042 300 A HA -0.216 4.104 4.320 0.000 0.000 0.222 300 A C 2.074 179.666 177.584 0.013 0.000 1.167 300 A CA 1.815 53.860 52.037 0.014 0.000 0.649 300 A CB -0.703 18.304 19.000 0.011 0.000 0.809 300 A HN 0.532 nan 8.150 nan 0.000 0.457 301 R N -0.775 119.736 120.500 0.018 0.000 2.100 301 R HA 0.184 4.524 4.340 0.000 0.000 0.220 301 R C 2.009 178.319 176.300 0.017 0.000 1.091 301 R CA 0.889 56.999 56.100 0.017 0.000 0.986 301 R CB -0.323 29.990 30.300 0.020 0.000 0.888 301 R HN 0.388 nan 8.270 nan 0.000 0.444 302 A N 1.427 124.259 122.820 0.020 0.000 2.261 302 A HA 0.252 4.572 4.320 0.000 0.000 0.208 302 A C 0.717 178.310 177.584 0.014 0.000 1.223 302 A CA 0.453 52.501 52.037 0.019 0.000 0.833 302 A CB -0.645 18.369 19.000 0.024 0.000 0.830 302 A HN 0.398 nan 8.150 nan 0.000 0.483 303 G N -0.460 108.347 108.800 0.012 0.000 2.905 303 G HA2 0.109 4.069 3.960 0.000 0.000 0.209 303 G HA3 0.109 4.069 3.960 0.000 0.000 0.209 303 G C -0.322 174.583 174.900 0.009 0.000 0.658 303 G CA 0.095 45.200 45.100 0.009 0.000 0.826 303 G HN 1.724 nan 8.290 nan 0.000 0.359 304 V N 0.021 119.940 119.914 0.009 0.000 2.760 304 V HA 0.862 4.982 4.120 0.000 0.000 0.309 304 V C 0.761 176.860 176.094 0.009 0.000 1.077 304 V CA -0.505 61.801 62.300 0.010 0.000 0.910 304 V CB 1.499 33.330 31.823 0.012 0.000 1.008 304 V HN 2.181 nan 8.190 nan 0.000 0.424 305 S N 3.525 119.230 115.700 0.009 0.000 2.998 305 S HA -0.055 4.415 4.470 0.000 0.000 0.348 305 S C 1.086 175.692 174.600 0.011 0.000 1.210 305 S CA 0.387 58.592 58.200 0.008 0.000 1.118 305 S CB -0.375 62.831 63.200 0.010 0.000 0.832 305 S HN 1.276 nan 8.310 nan 0.000 0.516 306 I N 6.778 127.351 120.570 0.005 0.000 2.236 306 I HA -0.030 4.141 4.170 0.000 0.000 0.249 306 I C -1.260 174.867 176.117 0.016 0.000 1.102 306 I CA 1.396 62.697 61.300 0.003 0.000 1.365 306 I CB -0.990 37.002 38.000 -0.013 0.000 1.051 306 I HN 0.565 nan 8.210 nan 0.000 0.420 307 P HA -0.119 nan 4.420 nan 0.000 0.225 307 P C 1.388 178.713 177.300 0.042 0.000 1.156 307 P CA 1.074 64.192 63.100 0.031 0.000 0.787 307 P CB -0.195 31.517 31.700 0.022 0.000 0.802 308 E N -0.192 120.028 120.200 0.033 0.000 2.516 308 E HA -0.020 4.330 4.350 0.000 0.000 0.199 308 E C 1.240 177.868 176.600 0.047 0.000 1.069 308 E CA 0.344 56.764 56.400 0.032 0.000 0.876 308 E CB -0.453 29.259 29.700 0.020 0.000 0.843 308 E HN 0.224 nan 8.360 nan 0.000 0.530 309 I N 0.152 120.762 120.570 0.066 0.000 3.956 309 I HA 0.033 4.203 4.170 0.000 0.000 0.333 309 I C 1.385 177.620 176.117 0.197 0.000 1.302 309 I CA -0.068 61.295 61.300 0.105 0.000 1.122 309 I CB 0.270 38.318 38.000 0.080 0.000 1.013 309 I HN 0.175 nan 8.210 nan 0.000 0.405 310 M N 0.269 119.966 119.600 0.160 0.000 2.486 310 M HA -0.065 4.415 4.480 0.000 0.000 0.264 310 M C 2.204 178.581 176.300 0.129 0.000 1.125 310 M CA 1.055 56.484 55.300 0.215 0.000 1.144 310 M CB 0.044 32.736 32.600 0.153 0.000 1.353 310 M HN 0.183 nan 8.290 nan 0.000 0.466 311 Q N 0.699 120.545 119.800 0.076 0.000 2.050 311 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 311 Q C 1.779 177.786 176.000 0.012 0.000 0.980 311 Q CA 2.222 58.043 55.803 0.029 0.000 0.840 311 Q CB -0.621 28.127 28.738 0.018 0.000 0.898 311 Q HN 0.370 nan 8.270 nan 0.000 0.424 312 A N 1.001 123.847 122.820 0.043 0.000 1.912 312 A HA -0.148 4.172 4.320 0.000 0.000 0.217 312 A C 2.017 179.569 177.584 -0.053 0.000 1.309 312 A CA 1.901 53.951 52.037 0.022 0.000 0.726 312 A CB -1.622 17.443 19.000 0.108 0.000 0.840 312 A HN 0.679 nan 8.150 nan 0.000 0.473 313 G N -1.705 107.048 108.800 -0.079 0.000 4.291 313 G HA2 0.486 4.446 3.960 0.000 0.000 0.304 313 G HA3 0.486 4.446 3.960 0.000 0.000 0.304 313 G C 0.756 175.291 174.900 -0.609 0.000 1.264 313 G CA 0.508 45.315 45.100 -0.487 0.000 1.039 313 G HN 1.681 nan 8.290 nan 0.000 0.578 314 G N 0.217 108.870 108.800 -0.247 0.000 2.195 314 G HA2 -0.254 3.706 3.960 0.000 0.000 0.256 314 G HA3 -0.254 3.706 3.960 0.000 0.000 0.256 314 G C 0.136 174.907 174.900 -0.216 0.000 0.817 314 G CA -0.038 44.956 45.100 -0.176 0.000 1.235 314 G HN 0.303 nan 8.290 nan 0.000 0.358 315 W N -0.245 121.061 121.300 0.010 0.000 2.804 315 W HA 0.767 5.427 4.660 0.000 0.000 0.352 315 W C 0.644 177.160 176.519 -0.005 0.000 1.153 315 W CA -0.368 56.982 57.345 0.008 0.000 1.119 315 W CB 2.223 31.692 29.460 0.015 0.000 1.448 315 W HN 0.381 nan 8.180 nan 0.000 0.600 316 T N 0.356 115.127 114.554 0.361 0.000 2.618 316 T HA 0.159 4.509 4.350 0.000 0.000 0.286 316 T C -0.969 173.782 174.700 0.085 0.000 1.027 316 T CA -0.728 61.468 62.100 0.159 0.000 1.063 316 T CB 0.669 69.609 68.868 0.119 0.000 1.440 316 T HN 0.328 nan 8.240 nan 0.000 0.505 317 N N 0.942 119.656 118.700 0.022 0.000 2.642 317 N HA -0.143 4.597 4.740 0.000 0.000 0.269 317 N C 1.071 176.523 175.510 -0.096 0.000 1.073 317 N CA 0.771 53.796 53.050 -0.042 0.000 0.748 317 N CB -2.009 36.439 38.487 -0.065 0.000 0.894 317 N HN 0.526 nan 8.380 nan 0.000 0.548 318 V N -1.661 118.214 119.914 -0.065 0.000 2.708 318 V HA -0.368 3.752 4.120 0.000 0.000 0.264 318 V C 1.989 177.989 176.094 -0.158 0.000 1.124 318 V CA 2.343 64.591 62.300 -0.087 0.000 1.138 318 V CB -0.522 31.269 31.823 -0.054 0.000 0.706 318 V HN 0.729 nan 8.190 nan 0.000 0.493 319 N N -0.368 118.234 118.700 -0.163 0.000 2.171 319 N HA -0.094 4.646 4.740 0.000 0.000 0.184 319 N C 1.867 177.179 175.510 -0.329 0.000 1.021 319 N CA 1.090 54.021 53.050 -0.198 0.000 0.854 319 N CB -0.012 38.388 38.487 -0.145 0.000 0.994 319 N HN 0.349 nan 8.380 nan 0.000 0.426 320 I N 1.444 121.767 120.570 -0.411 0.000 2.151 320 I HA -0.227 3.943 4.170 0.000 0.000 0.243 320 I C 2.192 177.654 176.117 -1.092 0.000 1.080 320 I CA 1.088 61.975 61.300 -0.688 0.000 1.339 320 I CB -1.011 36.594 38.000 -0.658 0.000 1.039 320 I HN 0.000 nan 8.210 nan 0.000 0.409 321 V N -0.055 119.302 119.914 -0.927 0.000 2.594 321 V HA -0.282 3.838 4.120 0.000 0.000 0.253 321 V C 2.387 178.227 176.094 -0.424 0.000 1.069 321 V CA 1.375 63.225 62.300 -0.749 0.000 1.082 321 V CB -0.552 31.003 31.823 -0.446 0.000 0.680 321 V HN 0.322 nan 8.190 nan 0.000 0.469 322 M N 0.479 119.862 119.600 -0.362 0.000 2.193 322 M HA -0.002 4.478 4.480 0.000 0.000 0.265 322 M C 1.688 177.859 176.300 -0.215 0.000 1.071 322 M CA 1.437 56.606 55.300 -0.218 0.000 1.140 322 M CB -0.799 31.698 32.600 -0.173 0.000 1.369 322 M HN 0.261 nan 8.290 nan 0.000 0.423 323 N N -1.073 117.427 118.700 -0.333 0.000 2.635 323 N HA -0.134 4.606 4.740 0.000 0.000 0.191 323 N C 0.631 176.051 175.510 -0.150 0.000 1.155 323 N CA 0.904 53.793 53.050 -0.267 0.000 0.927 323 N CB -0.151 38.130 38.487 -0.343 0.000 0.976 323 N HN 0.412 nan 8.380 nan 0.000 0.448 324 Y N -0.165 120.029 120.300 -0.178 0.000 2.472 324 Y HA 0.291 4.841 4.550 0.000 0.000 0.288 324 Y C 1.761 177.589 175.900 -0.120 0.000 1.154 324 Y CA -0.207 57.794 58.100 -0.166 0.000 1.238 324 Y CB -0.540 37.787 38.460 -0.223 0.000 1.287 324 Y HN -0.006 nan 8.280 nan 0.000 0.524 325 I N 0.689 121.289 120.570 0.049 0.000 3.749 325 I HA 0.143 4.313 4.170 0.000 0.000 0.314 325 I C 1.848 177.956 176.117 -0.014 0.000 1.278 325 I CA 0.103 61.409 61.300 0.010 0.000 1.158 325 I CB -0.224 37.774 38.000 -0.004 0.000 1.018 325 I HN 0.067 nan 8.210 nan 0.000 0.435 326 R N 2.611 123.097 120.500 -0.024 0.000 2.088 326 R HA -0.198 4.142 4.340 0.000 0.000 0.232 326 R C 1.528 177.816 176.300 -0.019 0.000 1.136 326 R CA 2.078 58.159 56.100 -0.032 0.000 0.926 326 R CB -1.389 28.887 30.300 -0.041 0.000 0.837 326 R HN 0.533 nan 8.270 nan 0.000 0.429 327 N N 2.152 120.845 118.700 -0.012 0.000 2.535 327 N HA -0.051 4.689 4.740 0.000 0.000 0.203 327 N C 0.030 175.537 175.510 -0.005 0.000 1.301 327 N CA 0.247 53.292 53.050 -0.009 0.000 0.859 327 N CB -0.069 38.414 38.487 -0.007 0.000 1.055 327 N HN 0.236 nan 8.380 nan 0.000 0.457 328 L N 0.615 121.835 121.223 -0.005 0.000 2.475 328 L HA 0.124 4.464 4.340 0.000 0.000 0.253 328 L C 0.526 177.394 176.870 -0.003 0.000 1.198 328 L CA 0.308 55.147 54.840 -0.002 0.000 0.814 328 L CB 0.690 42.748 42.059 -0.001 0.000 1.134 328 L HN -0.001 nan 8.230 nan 0.000 0.478 329 D N -1.120 119.279 120.400 -0.001 0.000 2.305 329 D HA -0.064 4.576 4.640 0.000 0.000 0.206 329 D C 1.703 178.002 176.300 -0.003 0.000 0.974 329 D CA 0.749 54.748 54.000 -0.002 0.000 0.871 329 D CB 0.524 41.324 40.800 0.000 0.000 0.947 329 D HN 0.586 nan 8.370 nan 0.000 0.516 330 S N 0.040 115.738 115.700 -0.003 0.000 2.562 330 S HA 0.025 4.495 4.470 0.000 0.000 0.221 330 S C 1.004 175.599 174.600 -0.008 0.000 0.975 330 S CA 0.290 58.488 58.200 -0.004 0.000 0.918 330 S CB 0.171 63.370 63.200 -0.002 0.000 0.772 330 S HN 0.114 nan 8.310 nan 0.000 0.531 331 E N 1.826 122.020 120.200 -0.010 0.000 2.496 331 E HA 0.126 4.476 4.350 0.000 0.000 0.200 331 E C 1.200 177.791 176.600 -0.016 0.000 1.016 331 E CA 0.225 56.615 56.400 -0.016 0.000 0.962 331 E CB -0.278 29.409 29.700 -0.021 0.000 1.071 331 E HN 0.705 nan 8.360 nan 0.000 0.457 332 T N -1.743 112.804 114.554 -0.012 0.000 2.904 332 T HA 0.186 4.536 4.350 0.000 0.000 0.267 332 T C 1.181 175.873 174.700 -0.013 0.000 1.059 332 T CA 0.572 62.665 62.100 -0.012 0.000 1.137 332 T CB 0.044 68.907 68.868 -0.009 0.000 0.879 332 T HN 0.295 nan 8.240 nan 0.000 0.467 333 G N 0.013 108.806 108.800 -0.013 0.000 2.587 333 G HA2 0.325 4.286 3.960 0.000 0.000 0.686 333 G HA3 0.325 4.286 3.960 0.000 0.000 0.686 333 G C 0.561 175.455 174.900 -0.011 0.000 1.236 333 G CA -0.372 44.720 45.100 -0.013 0.000 0.820 333 G HN 0.703 nan 8.290 nan 0.000 0.645 334 A N 0.232 123.046 122.820 -0.011 0.000 1.933 334 A HA 0.099 4.419 4.320 0.000 0.000 0.218 334 A C 2.563 180.142 177.584 -0.008 0.000 1.175 334 A CA 2.813 54.845 52.037 -0.009 0.000 0.628 334 A CB -0.344 18.651 19.000 -0.009 0.000 0.814 334 A HN 0.999 nan 8.150 nan 0.000 0.444 335 M N -0.396 119.199 119.600 -0.009 0.000 2.065 335 M HA -0.106 4.374 4.480 0.000 0.000 0.259 335 M C 2.185 178.480 176.300 -0.007 0.000 1.069 335 M CA 1.399 56.694 55.300 -0.008 0.000 1.110 335 M CB -1.298 31.297 32.600 -0.009 0.000 1.328 335 M HN 0.197 nan 8.290 nan 0.000 0.405 336 V N -0.204 119.706 119.914 -0.008 0.000 2.255 336 V HA -0.322 3.798 4.120 0.000 0.000 0.247 336 V C 2.545 178.636 176.094 -0.006 0.000 1.051 336 V CA 2.272 64.568 62.300 -0.006 0.000 1.018 336 V CB -0.789 31.030 31.823 -0.007 0.000 0.641 336 V HN 0.497 nan 8.190 nan 0.000 0.445 337 R N -0.551 119.946 120.500 -0.006 0.000 2.096 337 R HA -0.217 4.123 4.340 0.000 0.000 0.240 337 R C 2.232 178.530 176.300 -0.004 0.000 1.139 337 R CA 1.968 58.065 56.100 -0.005 0.000 0.952 337 R CB -0.340 29.957 30.300 -0.005 0.000 0.854 337 R HN 0.392 nan 8.270 nan 0.000 0.436 338 L N 0.677 121.897 121.223 -0.005 0.000 2.027 338 L HA -0.135 4.205 4.340 0.000 0.000 0.206 338 L C 2.370 179.237 176.870 -0.004 0.000 1.074 338 L CA 1.448 56.286 54.840 -0.004 0.000 0.745 338 L CB -0.426 41.630 42.059 -0.005 0.000 0.898 338 L HN 0.225 nan 8.230 nan 0.000 0.433 339 L N -0.702 120.519 121.223 -0.004 0.000 2.083 339 L HA -0.197 4.143 4.340 0.000 0.000 0.209 339 L C 1.252 178.120 176.870 -0.003 0.000 1.083 339 L CA 1.083 55.920 54.840 -0.004 0.000 0.752 339 L CB -0.378 41.679 42.059 -0.004 0.000 0.899 339 L HN 0.328 nan 8.230 nan 0.000 0.433 340 E N 0.494 120.692 120.200 -0.003 0.000 2.320 340 E HA 0.074 4.424 4.350 0.000 0.000 0.234 340 E C -0.498 176.101 176.600 -0.002 0.000 1.290 340 E CA -0.192 56.206 56.400 -0.003 0.000 1.545 340 E CB -0.181 29.518 29.700 -0.003 0.000 1.379 340 E HN 0.259 nan 8.360 nan 0.000 0.437 341 D N 0.000 120.399 120.400 -0.002 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683