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 1sgt_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTRAAQG EFPFMVRLSM XXXXXGcGGA LYAQDIVLTA AHcVNNTSIT DATA SEQUENCE ATGGVVDLXQ SGXAAVKVRS TKVLQAPGYN GXTXGKDWAL IKLAQPINXX DATA SEQUENCE XXQPTLKIAT XXTTAYNQGT FTVAGWGANR EXGGSQQRYL LKANVPFVSD DATA SEQUENCE AAcRSAYGNE LANEEIcAGT GGVDTcQGDS GGPMFRKDAD EWIQVGIVSW DATA SEQUENCE GYXGcARGYP GVYTEVSTFA SAIASAARTL 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.113 176.094 0.031 0.000 1.182 16 V CA 0.000 62.318 62.300 0.029 0.000 1.235 16 V CB 0.000 31.827 31.823 0.007 0.000 1.184 17 V N 3.119 123.052 119.914 0.032 0.000 2.509 17 V HA 0.735 4.853 4.120 -0.004 0.000 0.284 17 V C 1.333 177.443 176.094 0.027 0.000 1.047 17 V CA 0.878 63.195 62.300 0.029 0.000 0.952 17 V CB 1.129 32.968 31.823 0.028 0.000 0.988 17 V HN 1.661 nan 8.190 nan 0.000 0.469 18 G N 3.380 112.194 108.800 0.024 0.000 2.160 18 G HA2 -0.148 3.810 3.960 -0.004 0.000 0.251 18 G HA3 -0.148 3.810 3.960 -0.004 0.000 0.251 18 G C 0.478 175.389 174.900 0.020 0.000 1.008 18 G CA 0.051 45.164 45.100 0.021 0.000 0.724 18 G HN 1.326 nan 8.290 nan 0.000 0.514 19 G N -1.707 107.105 108.800 0.020 0.000 2.557 19 G HA2 0.705 4.662 3.960 -0.004 0.000 0.292 19 G HA3 0.705 4.662 3.960 -0.004 0.000 0.292 19 G C -0.179 174.733 174.900 0.019 0.000 1.237 19 G CA 0.557 45.667 45.100 0.018 0.000 0.978 19 G HN 0.804 nan 8.290 nan 0.000 0.498 20 T N -0.739 113.827 114.554 0.021 0.000 2.896 20 T HA 0.460 4.808 4.350 -0.004 0.000 0.297 20 T C -0.315 174.394 174.700 0.016 0.000 1.108 20 T CA -0.771 61.339 62.100 0.017 0.000 1.004 20 T CB 1.062 69.943 68.868 0.021 0.000 1.159 20 T HN 0.344 nan 8.240 nan 0.000 0.499 21 R N 1.811 122.310 120.500 -0.002 0.000 2.489 21 R HA 0.468 4.806 4.340 -0.004 0.000 0.287 21 R C 0.189 176.486 176.300 -0.004 0.000 1.053 21 R CA -0.168 55.925 56.100 -0.012 0.000 1.036 21 R CB 0.479 30.741 30.300 -0.064 0.000 0.966 21 R HN 0.701 nan 8.270 nan 0.000 0.432 22 A N 2.318 125.142 122.820 0.007 0.000 2.322 22 A HA 0.559 4.877 4.320 -0.004 0.000 0.269 22 A C 0.036 177.579 177.584 -0.068 0.000 1.094 22 A CA -0.354 51.677 52.037 -0.010 0.000 0.807 22 A CB 0.770 19.809 19.000 0.064 0.000 1.047 22 A HN 0.786 nan 8.150 nan 0.000 0.487 23 A N 0.920 123.659 122.820 -0.134 0.000 2.302 23 A HA 0.538 4.856 4.320 -0.004 0.000 0.285 23 A C 0.362 177.883 177.584 -0.104 0.000 1.105 23 A CA -0.441 51.535 52.037 -0.103 0.000 0.816 23 A CB 0.140 19.075 19.000 -0.108 0.000 1.067 23 A HN 0.975 nan 8.150 nan 0.000 0.489 24 Q N 0.514 120.285 119.800 -0.047 0.000 2.263 24 Q HA 0.378 4.716 4.340 -0.004 0.000 0.289 24 Q C 1.077 177.038 176.000 -0.065 0.000 1.061 24 Q CA 1.867 57.654 55.803 -0.026 0.000 0.927 24 Q CB 0.005 28.745 28.738 0.004 0.000 1.154 24 Q HN 2.045 nan 8.270 nan 0.000 0.378 25 G N 3.319 112.072 108.800 -0.079 0.000 2.176 25 G HA2 -0.358 3.600 3.960 -0.004 0.000 0.253 25 G HA3 -0.358 3.600 3.960 -0.004 0.000 0.253 25 G C 0.724 175.528 174.900 -0.159 0.000 0.979 25 G CA 0.488 45.534 45.100 -0.091 0.000 0.641 25 G HN 0.693 nan 8.290 nan 0.000 0.530 26 E N -0.594 119.430 120.200 -0.293 0.000 2.046 26 E HA 0.178 4.526 4.350 -0.004 0.000 0.190 26 E C 0.492 176.697 176.600 -0.659 0.000 0.982 26 E CA 0.413 56.494 56.400 -0.531 0.000 0.800 26 E CB 0.002 29.213 29.700 -0.815 0.000 0.756 26 E HN 0.542 nan 8.360 nan 0.000 0.449 27 F N 0.672 120.418 119.950 -0.341 0.000 2.531 27 F HA 0.297 4.822 4.527 -0.003 0.000 0.333 27 F C -1.866 173.313 175.800 -1.035 0.000 1.292 27 F CA -1.855 55.573 58.000 -0.953 0.000 1.184 27 F CB 1.654 40.098 39.000 -0.926 0.000 1.426 27 F HN 0.037 nan 8.300 nan 0.000 0.559 28 P HA -0.170 nan 4.420 nan 0.000 0.230 28 P C 1.183 178.382 177.300 -0.168 0.000 1.158 28 P CA 0.983 63.943 63.100 -0.233 0.000 0.769 28 P CB -0.281 31.382 31.700 -0.062 0.000 0.807 29 F N -2.623 117.326 119.950 -0.001 0.000 2.748 29 F HA 0.247 4.772 4.527 -0.004 0.000 0.299 29 F C 1.007 176.808 175.800 0.002 0.000 1.154 29 F CA -0.582 57.404 58.000 -0.023 0.000 1.446 29 F CB -1.301 37.645 39.000 -0.090 0.000 1.112 29 F HN -0.281 nan 8.300 nan 0.000 0.584 30 M N 2.729 122.239 119.600 -0.150 0.000 2.238 30 M HA 0.370 4.848 4.480 -0.004 0.000 0.347 30 M C -0.056 176.385 176.300 0.236 0.000 1.173 30 M CA -0.480 54.874 55.300 0.091 0.000 1.147 30 M CB 1.239 33.828 32.600 -0.017 0.000 1.547 30 M HN 0.095 nan 8.290 nan 0.000 0.455 31 V N 1.442 121.524 119.914 0.281 0.000 3.040 31 V HA 0.850 4.967 4.120 -0.004 0.000 0.312 31 V C -0.820 175.386 176.094 0.186 0.000 1.115 31 V CA -1.188 61.227 62.300 0.191 0.000 0.998 31 V CB 2.274 34.154 31.823 0.094 0.000 1.042 31 V HN 0.890 nan 8.190 nan 0.000 0.433 32 R N 2.207 122.633 120.500 -0.124 0.000 2.393 32 R HA 0.776 5.114 4.340 -0.004 0.000 0.310 32 R C -1.317 174.888 176.300 -0.158 0.000 0.968 32 R CA -0.582 55.336 56.100 -0.304 0.000 0.867 32 R CB 1.025 30.759 30.300 -0.944 0.000 1.124 32 R HN 0.923 nan 8.270 nan 0.000 0.450 33 L N 3.427 124.603 121.223 -0.079 0.000 2.322 33 L HA 0.362 4.700 4.340 -0.004 0.000 0.279 33 L C 1.362 178.186 176.870 -0.076 0.000 1.036 33 L CA -0.563 54.240 54.840 -0.062 0.000 0.807 33 L CB 2.037 44.078 42.059 -0.029 0.000 1.226 33 L HN 0.962 nan 8.230 nan 0.000 0.433 34 S N 1.643 117.300 115.700 -0.072 0.000 2.400 34 S HA -0.117 4.350 4.470 -0.004 0.000 0.232 34 S C 0.965 175.535 174.600 -0.051 0.000 1.025 34 S CA 0.728 58.887 58.200 -0.068 0.000 0.993 34 S CB -0.303 62.863 63.200 -0.058 0.000 0.808 34 S HN 0.663 nan 8.310 nan 0.000 0.478 42 c N -0.333 118.281 118.600 0.024 0.000 2.971 42 c HA 0.962 5.529 4.570 -0.004 0.000 0.310 42 c C 1.029 175.176 174.090 0.095 0.000 1.285 42 c CA -0.018 56.335 56.329 0.039 0.000 1.593 42 c CB 1.556 44.050 42.510 -0.026 0.000 2.076 42 c HN 0.658 nan 8.230 nan 0.000 0.472 43 G N -0.129 108.752 108.800 0.136 0.000 2.531 43 G HA2 0.779 4.737 3.960 -0.004 0.000 0.313 43 G HA3 0.779 4.737 3.960 -0.004 0.000 0.313 43 G C -0.361 174.623 174.900 0.140 0.000 1.238 43 G CA 0.091 45.326 45.100 0.225 0.000 0.994 43 G HN 1.290 nan 8.290 nan 0.000 0.493 44 G N -2.314 106.591 108.800 0.176 0.000 2.608 44 G HA2 0.744 4.702 3.960 -0.004 0.000 0.291 44 G HA3 0.744 4.702 3.960 -0.004 0.000 0.291 44 G C -1.465 173.538 174.900 0.172 0.000 1.425 44 G CA 0.194 45.373 45.100 0.131 0.000 0.787 44 G HN 1.471 nan 8.290 nan 0.000 0.484 45 A N -0.313 122.598 122.820 0.152 0.000 2.435 45 A HA 0.770 5.088 4.320 -0.004 0.000 0.304 45 A C -0.620 177.061 177.584 0.162 0.000 1.064 45 A CA -0.626 51.523 52.037 0.187 0.000 0.727 45 A CB 1.382 20.451 19.000 0.114 0.000 1.284 45 A HN 0.772 nan 8.150 nan 0.000 0.415 46 L N 2.880 124.211 121.223 0.180 0.000 2.433 46 L HA 0.105 4.442 4.340 -0.004 0.000 0.284 46 L C 0.838 177.773 176.870 0.108 0.000 1.120 46 L CA 0.013 54.937 54.840 0.140 0.000 0.879 46 L CB 0.160 42.296 42.059 0.129 0.000 1.232 46 L HN 1.031 nan 8.230 nan 0.000 0.454 47 Y N 4.351 124.659 120.300 0.013 0.000 2.220 47 Y HA 0.108 4.656 4.550 -0.003 0.000 0.291 47 Y C 1.017 176.915 175.900 -0.003 0.000 1.129 47 Y CA 0.982 59.075 58.100 -0.013 0.000 1.161 47 Y CB 0.458 38.911 38.460 -0.012 0.000 0.997 47 Y HN 0.563 nan 8.280 nan 0.000 0.522 48 A N -0.455 122.351 122.820 -0.022 0.000 2.532 48 A HA 0.316 4.634 4.320 -0.004 0.000 0.290 48 A C 0.380 177.971 177.584 0.011 0.000 1.143 48 A CA -0.574 51.417 52.037 -0.076 0.000 0.728 48 A CB 1.134 20.117 19.000 -0.029 0.000 1.317 48 A HN 0.313 nan 8.150 nan 0.000 0.414 49 Q N -0.055 119.746 119.800 0.002 0.000 2.291 49 Q HA -0.154 4.183 4.340 -0.004 0.000 0.206 49 Q C -0.062 175.960 176.000 0.037 0.000 0.976 49 Q CA 1.684 57.501 55.803 0.023 0.000 0.875 49 Q CB 0.015 28.762 28.738 0.015 0.000 0.927 49 Q HN 0.804 nan 8.270 nan 0.000 0.450 50 D N -1.017 119.408 120.400 0.042 0.000 2.571 50 D HA 0.164 4.802 4.640 -0.004 0.000 0.239 50 D C -0.169 176.172 176.300 0.068 0.000 1.267 50 D CA -0.127 53.901 54.000 0.047 0.000 0.823 50 D CB 0.073 40.895 40.800 0.036 0.000 1.056 50 D HN 0.082 nan 8.370 nan 0.000 0.494 51 I N 0.678 121.307 120.570 0.098 0.000 2.500 51 I HA 0.260 4.428 4.170 -0.004 0.000 0.286 51 I C -0.779 175.432 176.117 0.157 0.000 1.063 51 I CA -1.165 60.218 61.300 0.137 0.000 1.062 51 I CB 2.607 40.738 38.000 0.218 0.000 1.223 51 I HN -0.287 nan 8.210 nan 0.000 0.435 52 V N 6.436 126.416 119.914 0.110 0.000 2.439 52 V HA 0.352 4.470 4.120 -0.004 0.000 0.282 52 V C -0.201 175.945 176.094 0.088 0.000 1.039 52 V CA -0.630 61.733 62.300 0.104 0.000 0.913 52 V CB 1.887 33.752 31.823 0.071 0.000 0.983 52 V HN 0.436 nan 8.190 nan 0.000 0.460 53 L N 5.325 126.607 121.223 0.097 0.000 2.295 53 L HA 0.817 5.155 4.340 -0.004 0.000 0.285 53 L C -0.050 176.854 176.870 0.056 0.000 1.035 53 L CA 1.109 55.978 54.840 0.047 0.000 0.806 53 L CB 1.625 43.689 42.059 0.008 0.000 1.214 53 L HN 0.833 nan 8.230 nan 0.000 0.426 54 T N 2.991 117.569 114.554 0.040 0.000 2.618 54 T HA 0.824 5.171 4.350 -0.004 0.000 0.293 54 T C -1.162 173.520 174.700 -0.030 0.000 1.093 54 T CA -0.042 62.062 62.100 0.006 0.000 1.061 54 T CB 0.956 69.810 68.868 -0.023 0.000 1.498 54 T HN 0.913 nan 8.240 nan 0.000 0.494 55 A N 0.311 123.053 122.820 -0.129 0.000 2.293 55 A HA 0.748 5.066 4.320 -0.004 0.000 0.302 55 A C 1.497 178.869 177.584 -0.353 0.000 1.119 55 A CA 0.260 52.165 52.037 -0.220 0.000 0.823 55 A CB 0.307 19.101 19.000 -0.344 0.000 1.097 55 A HN 1.199 nan 8.150 nan 0.000 0.491 56 A N 0.651 123.187 122.820 -0.472 0.000 1.972 56 A HA -0.154 4.164 4.320 -0.004 0.000 0.219 56 A C 1.731 178.931 177.584 -0.640 0.000 1.169 56 A CA 1.783 53.376 52.037 -0.741 0.000 0.635 56 A CB -0.989 17.228 19.000 -1.305 0.000 0.810 56 A HN 1.071 nan 8.150 nan 0.000 0.446 57 H N -2.360 116.420 119.070 -0.482 0.000 2.555 57 H HA 0.012 4.566 4.556 -0.004 0.000 0.269 57 H C 1.543 176.816 175.328 -0.091 0.000 0.988 57 H CA 1.118 57.060 56.048 -0.177 0.000 1.178 57 H CB -0.575 29.186 29.762 -0.002 0.000 1.373 57 H HN 0.408 nan 8.280 nan 0.000 0.588 58 c N 1.489 119.842 118.600 -0.412 0.000 2.514 58 c HA 0.125 4.693 4.570 -0.004 0.000 0.271 58 c C 1.820 175.832 174.090 -0.130 0.000 1.399 58 c CA 0.249 56.428 56.329 -0.249 0.000 1.765 58 c CB -0.560 41.785 42.510 -0.275 0.000 1.893 58 c HN 0.568 nan 8.230 nan 0.000 0.531 59 V N -1.609 118.221 119.914 -0.141 0.000 3.770 59 V HA 0.507 4.625 4.120 -0.004 0.000 0.288 59 V C -0.155 175.905 176.094 -0.057 0.000 1.291 59 V CA -0.996 61.248 62.300 -0.094 0.000 0.948 59 V CB -0.453 31.302 31.823 -0.112 0.000 1.269 59 V HN 0.143 nan 8.190 nan 0.000 0.469 60 N N 3.146 121.842 118.700 -0.006 0.000 2.098 60 N HA -0.038 4.700 4.740 -0.004 0.000 0.268 60 N C -0.453 175.052 175.510 -0.008 0.000 1.238 60 N CA 1.154 54.202 53.050 -0.005 0.000 0.822 60 N CB -0.682 37.804 38.487 -0.002 0.000 1.063 60 N HN 0.888 nan 8.380 nan 0.000 0.471 61 N N -0.207 118.489 118.700 -0.008 0.000 2.718 61 N HA 0.053 4.790 4.740 -0.004 0.000 0.260 61 N C -0.757 174.747 175.510 -0.010 0.000 1.089 61 N CA -0.401 52.643 53.050 -0.011 0.000 1.021 61 N CB 0.684 39.161 38.487 -0.016 0.000 1.618 61 N HN 0.468 nan 8.380 nan 0.000 0.554 62 T N -0.979 113.569 114.554 -0.010 0.000 3.182 62 T HA 0.135 4.483 4.350 -0.004 0.000 0.277 62 T C 1.089 175.781 174.700 -0.013 0.000 1.013 62 T CA 0.446 62.540 62.100 -0.010 0.000 0.900 62 T CB -0.339 68.524 68.868 -0.008 0.000 1.098 62 T HN 0.337 nan 8.240 nan 0.000 0.543 63 S N 0.583 116.274 115.700 -0.015 0.000 2.548 63 S HA 0.358 4.826 4.470 -0.004 0.000 0.215 63 S C 0.463 175.050 174.600 -0.022 0.000 0.976 63 S CA -0.597 57.592 58.200 -0.018 0.000 0.908 63 S CB -0.569 62.620 63.200 -0.018 0.000 0.781 63 S HN 0.577 nan 8.310 nan 0.000 0.519 64 I N 2.073 122.629 120.570 -0.022 0.000 2.428 64 I HA 0.337 4.505 4.170 -0.004 0.000 0.296 64 I C -0.221 175.879 176.117 -0.028 0.000 0.985 64 I CA -0.326 60.958 61.300 -0.027 0.000 1.260 64 I CB 1.861 39.845 38.000 -0.027 0.000 1.389 64 I HN -0.008 nan 8.210 nan 0.000 0.484 65 T N 4.816 119.348 114.554 -0.037 0.000 2.823 65 T HA 0.644 4.992 4.350 -0.004 0.000 0.279 65 T C -0.368 174.302 174.700 -0.051 0.000 0.998 65 T CA -0.557 61.518 62.100 -0.042 0.000 0.994 65 T CB 1.563 70.400 68.868 -0.051 0.000 0.960 65 T HN 0.656 nan 8.240 nan 0.000 0.448 66 A N 2.666 125.460 122.820 -0.043 0.000 2.288 66 A HA 0.684 5.002 4.320 -0.004 0.000 0.320 66 A C 0.143 177.689 177.584 -0.063 0.000 1.217 66 A CA -0.660 51.351 52.037 -0.044 0.000 0.840 66 A CB 0.540 19.533 19.000 -0.012 0.000 1.179 66 A HN 0.702 nan 8.150 nan 0.000 0.504 67 T N 2.103 116.594 114.554 -0.106 0.000 2.756 67 T HA 0.639 4.987 4.350 -0.004 0.000 0.290 67 T C 0.408 175.054 174.700 -0.089 0.000 0.985 67 T CA 0.052 62.076 62.100 -0.127 0.000 0.955 67 T CB 1.364 70.100 68.868 -0.220 0.000 0.930 67 T HN 1.014 nan 8.240 nan 0.000 0.451 68 G N 0.164 108.946 108.800 -0.031 0.000 2.714 68 G HA2 0.595 4.553 3.960 -0.004 0.000 0.292 68 G HA3 0.595 4.553 3.960 -0.004 0.000 0.292 68 G C 0.703 175.620 174.900 0.028 0.000 1.308 68 G CA -0.286 44.827 45.100 0.022 0.000 0.964 68 G HN 1.065 nan 8.290 nan 0.000 0.484 69 G N -2.219 106.611 108.800 0.050 0.000 2.184 69 G HA2 0.066 4.024 3.960 -0.004 0.000 0.264 69 G HA3 0.066 4.024 3.960 -0.004 0.000 0.264 69 G C 0.341 175.274 174.900 0.055 0.000 0.975 69 G CA 1.158 46.283 45.100 0.041 0.000 0.642 69 G HN 2.108 nan 8.290 nan 0.000 0.536 70 V N -2.650 117.321 119.914 0.096 0.000 3.007 70 V HA 0.816 4.934 4.120 -0.004 0.000 0.311 70 V C 1.209 177.458 176.094 0.258 0.000 1.120 70 V CA -0.081 62.294 62.300 0.125 0.000 0.980 70 V CB 1.410 33.283 31.823 0.083 0.000 1.033 70 V HN 1.184 nan 8.190 nan 0.000 0.429 71 V N -1.930 118.129 119.914 0.242 0.000 2.992 71 V HA 0.236 4.353 4.120 -0.004 0.000 0.250 71 V C 0.744 177.118 176.094 0.466 0.000 1.090 71 V CA 1.521 64.022 62.300 0.336 0.000 1.101 71 V CB -0.243 31.689 31.823 0.183 0.000 0.743 71 V HN 0.954 nan 8.190 nan 0.000 0.468 72 D N 1.146 121.728 120.400 0.305 0.000 2.359 72 D HA 0.361 4.999 4.640 -0.004 0.000 0.230 72 D C 0.178 176.478 176.300 -0.001 0.000 1.118 72 D CA -0.320 53.758 54.000 0.131 0.000 0.844 72 D CB 0.603 41.521 40.800 0.196 0.000 1.059 72 D HN 0.354 nan 8.370 nan 0.000 0.493 76 S N 0.477 116.159 115.700 -0.030 0.000 2.549 76 S HA 0.409 4.877 4.470 -0.004 0.000 0.286 76 S C 0.725 175.319 174.600 -0.010 0.000 1.314 76 S CA 0.436 58.637 58.200 0.002 0.000 1.062 76 S CB 0.517 63.733 63.200 0.027 0.000 0.865 76 S HN 0.347 nan 8.310 nan 0.000 0.498 80 A N 0.301 123.116 122.820 -0.008 0.000 2.531 80 A HA 0.491 4.809 4.320 -0.004 0.000 0.236 80 A C 0.153 177.725 177.584 -0.020 0.000 1.062 80 A CA 0.617 52.642 52.037 -0.021 0.000 0.760 80 A CB 0.104 19.075 19.000 -0.049 0.000 0.995 80 A HN 0.961 nan 8.150 nan 0.000 0.501 81 V N 4.070 123.973 119.914 -0.019 0.000 2.347 81 V HA 0.291 4.409 4.120 -0.004 0.000 0.280 81 V C 0.095 176.172 176.094 -0.027 0.000 1.021 81 V CA -0.353 61.938 62.300 -0.015 0.000 0.847 81 V CB 1.194 33.015 31.823 -0.003 0.000 0.990 81 V HN 0.862 nan 8.190 nan 0.000 0.444 82 K N 4.423 124.805 120.400 -0.030 0.000 2.358 82 K HA 0.749 5.067 4.320 -0.004 0.000 0.260 82 K C -1.299 175.285 176.600 -0.026 0.000 0.956 82 K CA -0.548 55.716 56.287 -0.038 0.000 0.834 82 K CB 2.338 34.810 32.500 -0.047 0.000 1.102 82 K HN 0.427 nan 8.250 nan 0.000 0.431 83 V N 3.030 122.930 119.914 -0.023 0.000 2.735 83 V HA 0.425 4.543 4.120 -0.004 0.000 0.310 83 V C -0.098 175.986 176.094 -0.016 0.000 1.061 83 V CA -1.093 61.199 62.300 -0.014 0.000 0.913 83 V CB 2.043 33.863 31.823 -0.004 0.000 1.005 83 V HN 0.690 nan 8.190 nan 0.000 0.428 84 R N 1.509 122.002 120.500 -0.013 0.000 2.459 84 R HA 0.546 4.883 4.340 -0.004 0.000 0.281 84 R C 0.309 176.606 176.300 -0.006 0.000 1.050 84 R CA -0.303 55.790 56.100 -0.012 0.000 1.055 84 R CB 1.484 31.777 30.300 -0.012 0.000 1.045 84 R HN 0.914 nan 8.270 nan 0.000 0.495 85 S N -0.234 115.462 115.700 -0.007 0.000 2.645 85 S HA 0.143 4.610 4.470 -0.004 0.000 0.266 85 S C 1.036 175.635 174.600 -0.001 0.000 1.258 85 S CA -0.181 58.018 58.200 -0.002 0.000 0.990 85 S CB 1.553 64.750 63.200 -0.006 0.000 0.967 85 S HN 0.792 nan 8.310 nan 0.000 0.556 86 T N -3.069 111.487 114.554 0.003 0.000 3.057 86 T HA 0.315 4.663 4.350 -0.004 0.000 0.254 86 T C 0.070 174.772 174.700 0.003 0.000 0.965 86 T CA -0.150 61.952 62.100 0.003 0.000 0.978 86 T CB -0.268 68.605 68.868 0.007 0.000 1.169 86 T HN 0.909 nan 8.240 nan 0.000 0.489 87 K N 0.280 120.684 120.400 0.006 0.000 2.556 87 K HA 0.749 5.067 4.320 -0.004 0.000 0.274 87 K C -2.061 174.540 176.600 0.001 0.000 0.966 87 K CA -1.013 55.276 56.287 0.003 0.000 0.865 87 K CB 2.412 34.916 32.500 0.007 0.000 1.444 87 K HN -0.012 nan 8.250 nan 0.000 0.433 88 V N 1.797 121.706 119.914 -0.008 0.000 2.709 88 V HA 0.446 4.564 4.120 -0.004 0.000 0.308 88 V C -1.103 174.976 176.094 -0.026 0.000 1.062 88 V CA -0.901 61.388 62.300 -0.020 0.000 0.901 88 V CB 1.800 33.601 31.823 -0.037 0.000 1.003 88 V HN 0.722 nan 8.190 nan 0.000 0.425 89 L N 4.260 125.469 121.223 -0.025 0.000 2.388 89 L HA 0.533 4.871 4.340 -0.004 0.000 0.267 89 L C -0.081 176.702 176.870 -0.144 0.000 0.995 89 L CA -0.151 54.664 54.840 -0.041 0.000 0.864 89 L CB 1.355 43.430 42.059 0.028 0.000 1.216 89 L HN 0.791 nan 8.230 nan 0.000 0.430 90 Q N 3.084 122.753 119.800 -0.218 0.000 2.299 90 Q HA 0.512 4.850 4.340 -0.004 0.000 0.246 90 Q C 0.006 175.628 176.000 -0.631 0.000 0.935 90 Q CA -0.461 55.109 55.803 -0.389 0.000 0.887 90 Q CB 1.717 30.294 28.738 -0.268 0.000 1.223 90 Q HN 0.781 nan 8.270 nan 0.000 0.439 91 A N 4.975 127.116 122.820 -1.133 0.000 2.566 91 A HA 0.183 4.501 4.320 -0.004 0.000 0.245 91 A C -2.212 175.073 177.584 -0.499 0.000 1.056 91 A CA -0.828 50.392 52.037 -1.362 0.000 0.757 91 A CB -0.448 17.615 19.000 -1.562 0.000 0.979 91 A HN 0.540 nan 8.150 nan 0.000 0.508 92 P HA 0.271 nan 4.420 nan 0.000 0.263 92 P C 1.012 178.283 177.300 -0.048 0.000 1.195 92 P CA 1.727 64.769 63.100 -0.095 0.000 0.762 92 P CB 0.667 32.364 31.700 -0.004 0.000 0.799 93 G N 2.232 111.013 108.800 -0.032 0.000 2.148 93 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.254 93 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.254 93 G C 0.020 174.906 174.900 -0.023 0.000 0.981 93 G CA -0.302 44.786 45.100 -0.019 0.000 0.670 93 G HN 0.601 nan 8.290 nan 0.000 0.528 94 Y N 1.769 121.975 120.300 -0.157 0.000 2.717 94 Y HA 0.296 4.844 4.550 -0.003 0.000 0.330 94 Y C 1.140 176.975 175.900 -0.108 0.000 1.217 94 Y CA 0.967 58.970 58.100 -0.162 0.000 1.506 94 Y CB 0.599 38.923 38.460 -0.226 0.000 1.268 94 Y HN 0.301 nan 8.280 nan 0.000 0.561 95 N N 3.377 121.573 118.700 -0.840 0.000 2.217 95 N HA 0.326 5.063 4.740 -0.004 0.000 0.239 95 N C -0.105 174.946 175.510 -0.765 0.000 1.330 95 N CA 0.313 52.987 53.050 -0.627 0.000 0.838 95 N CB 0.586 38.891 38.487 -0.304 0.000 1.287 95 N HN 1.048 nan 8.380 nan 0.000 0.498 101 K N -0.577 119.938 120.400 0.190 0.000 3.078 101 K HA -0.192 4.126 4.320 -0.004 0.000 0.261 101 K C -0.450 176.008 176.600 -0.237 0.000 0.947 101 K CA 0.984 57.148 56.287 -0.205 0.000 0.702 101 K CB -0.536 31.955 32.500 -0.016 0.000 1.318 101 K HN 0.451 nan 8.250 nan 0.000 0.473 102 D N 1.534 121.877 120.400 -0.095 0.000 2.608 102 D HA 0.064 4.702 4.640 -0.004 0.000 0.224 102 D C -0.389 175.837 176.300 -0.123 0.000 1.123 102 D CA -0.121 53.812 54.000 -0.111 0.000 1.030 102 D CB 0.048 40.934 40.800 0.143 0.000 1.093 102 D HN 0.346 nan 8.370 nan 0.000 0.497 103 W N 1.159 122.228 121.300 -0.385 0.000 3.167 103 W HA 0.734 5.392 4.660 -0.003 0.000 0.324 103 W C -1.861 174.485 176.519 -0.288 0.000 1.230 103 W CA -1.355 55.806 57.345 -0.305 0.000 1.184 103 W CB 0.602 29.876 29.460 -0.310 0.000 1.414 103 W HN 0.121 nan 8.180 nan 0.000 0.551 104 A N 2.523 125.396 122.820 0.088 0.000 2.594 104 A HA 0.811 5.129 4.320 -0.004 0.000 0.295 104 A C -2.172 175.499 177.584 0.144 0.000 1.071 104 A CA -0.980 51.045 52.037 -0.020 0.000 0.685 104 A CB 1.835 20.724 19.000 -0.186 0.000 1.285 104 A HN 0.672 nan 8.150 nan 0.000 0.405 105 L N 1.349 122.647 121.223 0.124 0.000 2.346 105 L HA 0.625 4.962 4.340 -0.004 0.000 0.276 105 L C -0.898 175.995 176.870 0.039 0.000 1.006 105 L CA -0.466 54.423 54.840 0.082 0.000 0.817 105 L CB 1.883 44.001 42.059 0.097 0.000 1.272 105 L HN 0.601 nan 8.230 nan 0.000 0.421 106 I N 2.748 123.340 120.570 0.036 0.000 2.382 106 I HA 0.284 4.452 4.170 -0.004 0.000 0.286 106 I C -0.252 175.888 176.117 0.039 0.000 1.002 106 I CA -0.754 60.560 61.300 0.024 0.000 1.135 106 I CB 1.826 39.833 38.000 0.011 0.000 1.288 106 I HN 0.431 nan 8.210 nan 0.000 0.448 107 K N 7.290 127.710 120.400 0.033 0.000 2.234 107 K HA 0.516 4.834 4.320 -0.004 0.000 0.282 107 K C -1.044 175.573 176.600 0.028 0.000 1.039 107 K CA -0.104 56.206 56.287 0.039 0.000 0.928 107 K CB 0.664 33.186 32.500 0.036 0.000 1.039 107 K HN 0.512 nan 8.250 nan 0.000 0.470 108 L N 3.665 124.907 121.223 0.031 0.000 2.360 108 L HA 0.411 4.749 4.340 -0.004 0.000 0.271 108 L C 1.200 178.080 176.870 0.017 0.000 1.057 108 L CA -0.617 54.236 54.840 0.021 0.000 0.803 108 L CB 1.589 43.663 42.059 0.024 0.000 1.207 108 L HN 0.882 nan 8.230 nan 0.000 0.445 109 A N 1.926 124.752 122.820 0.010 0.000 1.968 109 A HA -0.015 4.303 4.320 -0.004 0.000 0.217 109 A C 0.633 178.222 177.584 0.009 0.000 1.169 109 A CA 1.105 53.146 52.037 0.008 0.000 0.638 109 A CB -0.037 18.965 19.000 0.003 0.000 0.812 109 A HN 0.814 nan 8.150 nan 0.000 0.446 110 Q N -1.078 118.728 119.800 0.010 0.000 2.416 110 Q HA 0.445 4.782 4.340 -0.004 0.000 0.281 110 Q C -2.990 173.019 176.000 0.014 0.000 1.067 110 Q CA -2.314 53.495 55.803 0.010 0.000 0.809 110 Q CB 2.309 31.051 28.738 0.006 0.000 1.418 110 Q HN 0.058 nan 8.270 nan 0.000 0.411 111 P HA 0.157 nan 4.420 nan 0.000 0.271 111 P C -0.788 176.523 177.300 0.018 0.000 1.218 111 P CA 0.081 63.192 63.100 0.018 0.000 0.780 111 P CB 0.738 32.448 31.700 0.016 0.000 0.901 112 I N 2.465 123.049 120.570 0.023 0.000 2.312 112 I HA 0.213 4.381 4.170 -0.004 0.000 0.290 112 I C 1.057 177.189 176.117 0.026 0.000 1.008 112 I CA -0.566 60.748 61.300 0.024 0.000 1.226 112 I CB 0.755 38.774 38.000 0.031 0.000 1.371 112 I HN 0.339 nan 8.210 nan 0.000 0.468 119 P HA 0.072 nan 4.420 nan 0.000 0.268 119 P C -0.146 177.237 177.300 0.138 0.000 1.205 119 P CA 0.315 63.477 63.100 0.104 0.000 0.771 119 P CB 0.475 32.263 31.700 0.147 0.000 0.858 120 T N 0.453 115.052 114.554 0.075 0.000 2.849 120 T HA 0.575 4.923 4.350 -0.004 0.000 0.276 120 T C -0.458 174.229 174.700 -0.022 0.000 0.971 120 T CA -0.741 61.379 62.100 0.034 0.000 0.949 120 T CB 0.527 69.360 68.868 -0.058 0.000 1.093 120 T HN 0.235 nan 8.240 nan 0.000 0.545 121 L N 0.375 121.513 121.223 -0.142 0.000 2.381 121 L HA 0.580 4.917 4.340 -0.004 0.000 0.274 121 L C -0.165 176.581 176.870 -0.207 0.000 0.988 121 L CA -0.769 53.860 54.840 -0.351 0.000 0.824 121 L CB 1.584 43.143 42.059 -0.833 0.000 1.263 121 L HN 0.862 nan 8.230 nan 0.000 0.410 122 K N 5.355 125.655 120.400 -0.167 0.000 2.326 122 K HA 0.437 4.755 4.320 -0.004 0.000 0.275 122 K C -0.380 176.189 176.600 -0.051 0.000 1.018 122 K CA -0.408 55.819 56.287 -0.099 0.000 0.962 122 K CB 0.560 33.014 32.500 -0.078 0.000 0.953 122 K HN 0.760 nan 8.250 nan 0.000 0.475 123 I N 0.185 120.767 120.570 0.020 0.000 2.707 123 I HA 0.513 4.681 4.170 -0.004 0.000 0.309 123 I C -0.301 175.837 176.117 0.035 0.000 1.001 123 I CA -1.112 60.210 61.300 0.037 0.000 1.129 123 I CB 1.861 39.913 38.000 0.087 0.000 1.308 123 I HN 0.590 nan 8.210 nan 0.000 0.466 124 A N 3.457 126.301 122.820 0.040 0.000 2.454 124 A HA 0.519 4.837 4.320 -0.004 0.000 0.260 124 A C 0.457 178.075 177.584 0.057 0.000 1.106 124 A CA 0.102 52.186 52.037 0.079 0.000 0.780 124 A CB -0.315 18.743 19.000 0.097 0.000 1.044 124 A HN 0.904 nan 8.150 nan 0.000 0.498 129 T N -1.420 113.112 114.554 -0.038 0.000 3.163 129 T HA 0.510 4.858 4.350 -0.004 0.000 0.252 129 T C 2.064 176.699 174.700 -0.108 0.000 1.056 129 T CA 0.648 62.722 62.100 -0.043 0.000 0.947 129 T CB -0.368 68.476 68.868 -0.040 0.000 1.016 129 T HN 1.089 nan 8.240 nan 0.000 0.554 130 A N 0.844 123.542 122.820 -0.203 0.000 2.024 130 A HA 0.027 4.345 4.320 -0.004 0.000 0.220 130 A C 1.385 178.662 177.584 -0.512 0.000 1.164 130 A CA 0.909 52.688 52.037 -0.430 0.000 0.643 130 A CB -0.764 17.854 19.000 -0.637 0.000 0.806 130 A HN 0.660 nan 8.150 nan 0.000 0.451 131 Y N -0.605 119.692 120.300 -0.004 0.000 2.555 131 Y HA 0.215 4.763 4.550 -0.004 0.000 0.259 131 Y C 0.290 176.241 175.900 0.086 0.000 1.179 131 Y CA -0.879 57.244 58.100 0.039 0.000 1.230 131 Y CB -0.006 38.496 38.460 0.070 0.000 1.146 131 Y HN 0.179 nan 8.280 nan 0.000 0.526 132 N N 2.848 121.598 118.700 0.083 0.000 3.254 132 N HA 0.079 4.817 4.740 -0.004 0.000 0.308 132 N C -0.474 174.871 175.510 -0.275 0.000 1.281 132 N CA 0.081 53.159 53.050 0.048 0.000 1.212 132 N CB -0.426 38.062 38.487 0.001 0.000 1.478 132 N HN 0.572 nan 8.380 nan 0.000 0.548 133 Q N -2.269 117.459 119.800 -0.119 0.000 2.829 133 Q HA 0.575 4.913 4.340 -0.004 0.000 0.296 133 Q C -0.055 175.721 176.000 -0.372 0.000 0.893 133 Q CA -0.933 54.528 55.803 -0.570 0.000 0.772 133 Q CB 0.754 29.179 28.738 -0.521 0.000 1.489 133 Q HN 0.120 nan 8.270 nan 0.000 0.420 134 G N 0.216 108.790 108.800 -0.376 0.000 2.527 134 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.227 134 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.227 134 G C -0.846 173.681 174.900 -0.623 0.000 1.291 134 G CA -0.313 44.575 45.100 -0.354 0.000 0.904 134 G HN 0.887 nan 8.290 nan 0.000 0.577 135 T N 1.419 115.687 114.554 -0.477 0.000 2.767 135 T HA 0.639 4.986 4.350 -0.004 0.000 0.284 135 T C -0.179 174.287 174.700 -0.390 0.000 0.973 135 T CA 0.108 61.961 62.100 -0.411 0.000 0.996 135 T CB 0.644 69.419 68.868 -0.156 0.000 0.927 135 T HN 0.468 nan 8.240 nan 0.000 0.456 136 F N 0.750 120.658 119.950 -0.070 0.000 2.509 136 F HA 0.597 5.122 4.527 -0.004 0.000 0.334 136 F C 1.031 176.663 175.800 -0.279 0.000 1.060 136 F CA -1.150 56.744 58.000 -0.176 0.000 0.997 136 F CB 1.639 40.499 39.000 -0.234 0.000 1.271 136 F HN 0.293 nan 8.300 nan 0.000 0.488 137 T N 1.664 116.020 114.554 -0.331 0.000 2.856 137 T HA 0.609 4.957 4.350 -0.004 0.000 0.283 137 T C -0.789 173.385 174.700 -0.877 0.000 1.008 137 T CA -0.690 61.040 62.100 -0.616 0.000 0.997 137 T CB 1.690 70.010 68.868 -0.912 0.000 0.992 137 T HN 0.494 nan 8.240 nan 0.000 0.454 138 V N -0.537 119.067 119.914 -0.515 0.000 3.001 138 V HA 1.075 5.193 4.120 -0.004 0.000 0.314 138 V C -0.614 175.328 176.094 -0.254 0.000 1.099 138 V CA -1.314 60.787 62.300 -0.331 0.000 0.989 138 V CB 1.444 33.212 31.823 -0.093 0.000 1.040 138 V HN 1.166 nan 8.190 nan 0.000 0.434 139 A N 0.853 123.597 122.820 -0.128 0.000 2.549 139 A HA 1.073 5.390 4.320 -0.004 0.000 0.297 139 A C -0.168 177.332 177.584 -0.139 0.000 1.061 139 A CA -0.053 51.890 52.037 -0.156 0.000 0.690 139 A CB 1.677 20.539 19.000 -0.229 0.000 1.287 139 A HN 2.429 nan 8.150 nan 0.000 0.402 140 G N -0.692 107.968 108.800 -0.234 0.000 2.451 140 G HA2 0.456 4.414 3.960 -0.004 0.000 0.292 140 G HA3 0.456 4.414 3.960 -0.004 0.000 0.292 140 G C -0.878 173.872 174.900 -0.248 0.000 1.427 140 G CA -0.446 44.543 45.100 -0.184 0.000 0.792 140 G HN 0.741 nan 8.290 nan 0.000 0.498 141 W N 1.092 122.421 121.300 0.049 0.000 3.102 141 W HA 0.370 5.028 4.660 -0.004 0.000 0.401 141 W C 1.015 177.554 176.519 0.033 0.000 1.070 141 W CA -0.155 57.214 57.345 0.039 0.000 1.921 141 W CB 0.890 30.360 29.460 0.018 0.000 1.118 141 W HN 0.770 nan 8.180 nan 0.000 0.647 142 G N 0.760 109.676 108.800 0.194 0.000 2.588 142 G HA2 0.412 4.370 3.960 -0.004 0.000 0.278 142 G HA3 0.412 4.370 3.960 -0.004 0.000 0.278 142 G C -0.014 174.947 174.900 0.102 0.000 1.307 142 G CA -0.459 44.722 45.100 0.135 0.000 1.016 142 G HN 0.052 nan 8.290 nan 0.000 0.503 143 A N -0.012 122.854 122.820 0.076 0.000 2.520 143 A HA 0.231 4.548 4.320 -0.004 0.000 0.235 143 A C 1.228 178.843 177.584 0.051 0.000 1.065 143 A CA 0.317 52.389 52.037 0.058 0.000 0.764 143 A CB 0.116 19.141 19.000 0.042 0.000 1.002 143 A HN 0.837 nan 8.150 nan 0.000 0.502 144 N N 0.989 119.718 118.700 0.048 0.000 2.268 144 N HA 0.080 4.817 4.740 -0.004 0.000 0.204 144 N C 0.005 175.534 175.510 0.030 0.000 1.124 144 N CA 0.079 53.154 53.050 0.041 0.000 0.838 144 N CB -0.036 38.479 38.487 0.047 0.000 0.994 144 N HN 0.816 nan 8.380 nan 0.000 0.489 145 R N -1.609 118.907 120.500 0.026 0.000 2.709 145 R HA 0.298 4.636 4.340 -0.004 0.000 0.270 145 R C -1.189 175.116 176.300 0.008 0.000 1.038 145 R CA -0.789 55.320 56.100 0.015 0.000 0.872 145 R CB 0.974 31.283 30.300 0.016 0.000 1.259 145 R HN -0.103 nan 8.270 nan 0.000 0.473 149 G N 0.838 109.646 108.800 0.013 0.000 2.611 149 G HA2 0.496 4.454 3.960 -0.004 0.000 0.273 149 G HA3 0.496 4.454 3.960 -0.004 0.000 0.273 149 G C 0.641 175.557 174.900 0.027 0.000 1.305 149 G CA 0.665 45.777 45.100 0.021 0.000 1.010 149 G HN 1.087 nan 8.290 nan 0.000 0.509 150 S N -0.936 114.784 115.700 0.033 0.000 2.713 150 S HA 0.469 4.937 4.470 -0.004 0.000 0.283 150 S C -0.183 174.448 174.600 0.052 0.000 1.161 150 S CA -0.812 57.410 58.200 0.036 0.000 0.999 150 S CB 1.492 64.710 63.200 0.030 0.000 1.039 150 S HN 0.535 nan 8.310 nan 0.000 0.548 151 Q N 1.373 121.205 119.800 0.053 0.000 2.392 151 Q HA 0.255 4.592 4.340 -0.004 0.000 0.262 151 Q C -0.123 175.933 176.000 0.093 0.000 1.003 151 Q CA 0.139 55.989 55.803 0.078 0.000 0.888 151 Q CB 0.322 29.096 28.738 0.060 0.000 1.260 151 Q HN 0.627 nan 8.270 nan 0.000 0.435 152 Q N 1.361 121.252 119.800 0.152 0.000 2.222 152 Q HA 0.225 4.563 4.340 -0.004 0.000 0.252 152 Q C 0.786 176.905 176.000 0.198 0.000 0.926 152 Q CA -0.245 55.666 55.803 0.179 0.000 0.899 152 Q CB 1.466 30.325 28.738 0.202 0.000 1.250 152 Q HN 0.602 nan 8.270 nan 0.000 0.441 153 R N 1.043 121.591 120.500 0.079 0.000 2.075 153 R HA -0.006 4.332 4.340 -0.004 0.000 0.226 153 R C -0.180 176.030 176.300 -0.149 0.000 1.114 153 R CA 1.010 57.009 56.100 -0.168 0.000 0.972 153 R CB 0.404 30.419 30.300 -0.475 0.000 0.869 153 R HN 0.454 nan 8.270 nan 0.000 0.437 154 Y N 0.268 120.746 120.300 0.297 0.000 2.387 154 Y HA 0.273 4.821 4.550 -0.004 0.000 0.336 154 Y C -0.306 175.641 175.900 0.079 0.000 1.067 154 Y CA -1.380 56.871 58.100 0.252 0.000 1.114 154 Y CB 1.276 39.802 38.460 0.110 0.000 1.208 154 Y HN -0.059 nan 8.280 nan 0.000 0.458 155 L N 4.254 125.469 121.223 -0.013 0.000 2.455 155 L HA 0.258 4.595 4.340 -0.004 0.000 0.272 155 L C -1.017 175.725 176.870 -0.212 0.000 1.174 155 L CA 0.453 54.913 54.840 -0.634 0.000 0.869 155 L CB -0.174 41.442 42.059 -0.738 0.000 1.130 155 L HN 0.527 nan 8.230 nan 0.000 0.474 156 L N 5.505 126.598 121.223 -0.217 0.000 2.330 156 L HA 0.634 4.972 4.340 -0.004 0.000 0.271 156 L C -0.389 176.444 176.870 -0.062 0.000 1.013 156 L CA -0.929 53.870 54.840 -0.069 0.000 0.816 156 L CB 1.664 43.710 42.059 -0.022 0.000 1.287 156 L HN 0.660 nan 8.230 nan 0.000 0.435 157 K N 1.087 121.493 120.400 0.010 0.000 2.443 157 K HA 0.985 5.303 4.320 -0.004 0.000 0.251 157 K C -1.418 175.188 176.600 0.010 0.000 0.972 157 K CA -0.858 55.441 56.287 0.020 0.000 0.833 157 K CB 2.655 35.276 32.500 0.201 0.000 1.317 157 K HN 0.611 nan 8.250 nan 0.000 0.441 158 A N 1.366 124.167 122.820 -0.031 0.000 2.610 158 A HA 0.514 4.832 4.320 -0.004 0.000 0.291 158 A C -1.792 175.762 177.584 -0.050 0.000 1.086 158 A CA -1.120 50.907 52.037 -0.017 0.000 0.677 158 A CB 1.392 20.388 19.000 -0.007 0.000 1.278 158 A HN 0.840 nan 8.150 nan 0.000 0.414 159 N N -0.547 118.139 118.700 -0.024 0.000 2.399 159 N HA 0.606 5.344 4.740 -0.004 0.000 0.295 159 N C -0.869 174.628 175.510 -0.022 0.000 1.048 159 N CA -0.507 52.523 53.050 -0.034 0.000 0.886 159 N CB 2.342 40.821 38.487 -0.013 0.000 1.185 159 N HN 0.788 nan 8.380 nan 0.000 0.487 160 V N -0.076 119.823 119.914 -0.025 0.000 2.760 160 V HA 0.712 4.830 4.120 -0.004 0.000 0.309 160 V C -2.817 173.258 176.094 -0.032 0.000 1.077 160 V CA -2.528 59.773 62.300 0.001 0.000 0.910 160 V CB 1.986 33.834 31.823 0.042 0.000 1.008 160 V HN 0.462 nan 8.190 nan 0.000 0.424 161 P HA 0.348 nan 4.420 nan 0.000 0.277 161 P C -0.601 176.676 177.300 -0.038 0.000 1.240 161 P CA -0.368 62.666 63.100 -0.111 0.000 0.798 161 P CB 0.503 32.165 31.700 -0.064 0.000 0.979 162 F N 3.030 122.815 119.950 -0.276 0.000 2.602 162 F HA 0.182 4.707 4.527 -0.004 0.000 0.367 162 F C -0.585 175.232 175.800 0.029 0.000 1.126 162 F CA 0.350 58.344 58.000 -0.009 0.000 1.321 162 F CB 0.292 39.231 39.000 -0.100 0.000 1.094 162 F HN -0.001 nan 8.300 nan 0.000 0.594 163 V N 6.209 125.648 119.914 -0.792 0.000 2.487 163 V HA 0.281 4.399 4.120 -0.004 0.000 0.298 163 V C -0.300 175.143 176.094 -1.084 0.000 1.028 163 V CA -0.707 61.199 62.300 -0.658 0.000 0.860 163 V CB 1.473 33.134 31.823 -0.269 0.000 0.991 163 V HN 0.990 nan 8.190 nan 0.000 0.427 164 S N 2.454 117.705 115.700 -0.747 0.000 2.576 164 S HA 0.047 4.515 4.470 -0.004 0.000 0.272 164 S C 0.797 175.299 174.600 -0.163 0.000 1.352 164 S CA -0.180 57.809 58.200 -0.352 0.000 1.021 164 S CB 0.649 63.843 63.200 -0.009 0.000 0.887 164 S HN 0.699 nan 8.310 nan 0.000 0.542 165 D N 1.802 122.202 120.400 -0.000 0.000 2.149 165 D HA -0.068 4.570 4.640 -0.004 0.000 0.198 165 D C 2.206 178.529 176.300 0.038 0.000 0.990 165 D CA 1.803 55.831 54.000 0.047 0.000 0.839 165 D CB -0.828 40.032 40.800 0.100 0.000 0.948 165 D HN 0.722 nan 8.370 nan 0.000 0.460 166 A N 1.016 123.855 122.820 0.030 0.000 1.873 166 A HA -0.033 4.285 4.320 -0.004 0.000 0.215 166 A C 2.329 179.911 177.584 -0.003 0.000 1.186 166 A CA 2.237 54.287 52.037 0.022 0.000 0.616 166 A CB -0.749 18.265 19.000 0.024 0.000 0.823 166 A HN 0.234 nan 8.150 nan 0.000 0.442 167 A N -1.405 121.396 122.820 -0.032 0.000 1.933 167 A HA -0.183 4.135 4.320 -0.004 0.000 0.218 167 A C 2.357 179.901 177.584 -0.067 0.000 1.175 167 A CA 1.635 53.636 52.037 -0.060 0.000 0.628 167 A CB -1.304 17.647 19.000 -0.083 0.000 0.814 167 A HN 0.673 nan 8.150 nan 0.000 0.444 168 c N -0.968 117.606 118.600 -0.043 0.000 2.440 168 c HA -0.002 4.566 4.570 -0.004 0.000 0.278 168 c C 2.790 176.924 174.090 0.074 0.000 1.295 168 c CA 1.227 57.566 56.329 0.016 0.000 1.738 168 c CB -1.200 41.343 42.510 0.056 0.000 1.987 168 c HN 0.671 nan 8.230 nan 0.000 0.492 169 R N 0.710 121.256 120.500 0.076 0.000 2.115 169 R HA -0.115 4.223 4.340 -0.004 0.000 0.230 169 R C 2.380 178.703 176.300 0.039 0.000 1.111 169 R CA 1.807 57.968 56.100 0.101 0.000 0.976 169 R CB -0.288 30.064 30.300 0.085 0.000 0.870 169 R HN 0.726 nan 8.270 nan 0.000 0.445 170 S N -0.482 115.209 115.700 -0.015 0.000 2.419 170 S HA -0.116 4.352 4.470 -0.004 0.000 0.235 170 S C 1.853 176.387 174.600 -0.110 0.000 1.019 170 S CA 1.106 59.274 58.200 -0.053 0.000 0.982 170 S CB 0.037 63.199 63.200 -0.062 0.000 0.789 170 S HN 0.427 nan 8.310 nan 0.000 0.490 171 A N -0.066 122.645 122.820 -0.181 0.000 1.924 171 A HA 0.369 4.687 4.320 -0.004 0.000 0.211 171 A C 1.648 179.070 177.584 -0.270 0.000 1.198 171 A CA 0.504 52.314 52.037 -0.379 0.000 0.657 171 A CB -0.525 18.043 19.000 -0.721 0.000 0.852 171 A HN 0.584 nan 8.150 nan 0.000 0.454 172 Y N -0.266 120.104 120.300 0.117 0.000 2.449 172 Y HA 0.373 4.921 4.550 -0.004 0.000 0.254 172 Y C 1.918 177.903 175.900 0.141 0.000 1.140 172 Y CA -0.099 58.121 58.100 0.200 0.000 1.272 172 Y CB -0.322 38.337 38.460 0.331 0.000 1.114 172 Y HN 0.488 nan 8.280 nan 0.000 0.525 173 G N 2.017 110.941 108.800 0.207 0.000 2.596 173 G HA2 -0.489 3.469 3.960 -0.004 0.000 0.295 173 G HA3 -0.489 3.469 3.960 -0.004 0.000 0.295 173 G C 1.071 176.061 174.900 0.150 0.000 1.240 173 G CA 0.677 45.858 45.100 0.136 0.000 0.985 173 G HN 0.481 nan 8.290 nan 0.000 0.555 174 N N 1.463 120.226 118.700 0.105 0.000 2.550 174 N HA 0.007 4.745 4.740 -0.004 0.000 0.186 174 N C 1.655 177.217 175.510 0.086 0.000 1.110 174 N CA 2.050 55.150 53.050 0.083 0.000 0.912 174 N CB -0.202 38.313 38.487 0.046 0.000 0.968 174 N HN 0.823 nan 8.380 nan 0.000 0.448 175 E N -0.488 119.785 120.200 0.122 0.000 2.208 175 E HA -0.026 4.321 4.350 -0.004 0.000 0.193 175 E C 0.896 177.609 176.600 0.188 0.000 0.988 175 E CA 0.087 56.531 56.400 0.073 0.000 0.828 175 E CB 0.086 29.817 29.700 0.051 0.000 0.763 175 E HN 0.364 nan 8.360 nan 0.000 0.478 176 L N -1.122 120.277 121.223 0.293 0.000 2.739 176 L HA 0.175 4.513 4.340 -0.004 0.000 0.175 176 L C 0.798 177.797 176.870 0.216 0.000 1.140 176 L CA 0.966 55.996 54.840 0.316 0.000 1.033 176 L CB 0.491 42.730 42.059 0.300 0.000 1.834 176 L HN -0.085 nan 8.230 nan 0.000 0.498 177 A N -1.630 121.276 122.820 0.144 0.000 1.757 177 A HA 0.198 4.516 4.320 -0.004 0.000 0.205 177 A C 1.546 179.203 177.584 0.122 0.000 1.791 177 A CA 0.159 52.274 52.037 0.131 0.000 1.282 177 A CB -0.339 18.725 19.000 0.107 0.000 1.297 177 A HN 0.652 nan 8.150 nan 0.000 0.422 178 N N 0.829 119.590 118.700 0.101 0.000 2.396 178 N HA -0.024 4.713 4.740 -0.004 0.000 0.180 178 N C 0.980 176.523 175.510 0.055 0.000 1.028 178 N CA 1.217 54.304 53.050 0.061 0.000 0.893 178 N CB 0.017 38.524 38.487 0.033 0.000 0.967 178 N HN 0.686 nan 8.380 nan 0.000 0.440 179 E N -0.304 119.984 120.200 0.147 0.000 2.498 179 E HA 0.151 4.498 4.350 -0.004 0.000 0.203 179 E C -0.426 176.380 176.600 0.343 0.000 1.013 179 E CA 0.138 56.705 56.400 0.277 0.000 0.927 179 E CB 0.710 30.677 29.700 0.444 0.000 1.012 179 E HN 0.349 nan 8.360 nan 0.000 0.482 180 E N 0.949 121.297 120.200 0.247 0.000 2.314 180 E HA 0.497 4.844 4.350 -0.004 0.000 0.272 180 E C -1.283 175.429 176.600 0.187 0.000 0.884 180 E CA -0.577 55.961 56.400 0.229 0.000 0.753 180 E CB 3.044 32.875 29.700 0.218 0.000 1.213 180 E HN -0.040 nan 8.360 nan 0.000 0.432 181 I N 1.646 122.330 120.570 0.190 0.000 2.498 181 I HA 0.429 4.597 4.170 -0.004 0.000 0.290 181 I C -1.108 175.126 176.117 0.194 0.000 1.032 181 I CA -0.519 60.903 61.300 0.203 0.000 1.073 181 I CB 0.793 38.916 38.000 0.205 0.000 1.251 181 I HN 0.624 nan 8.210 nan 0.000 0.426 182 c N 5.955 124.621 118.600 0.109 0.000 2.358 182 c HA 0.994 5.561 4.570 -0.004 0.000 0.354 182 c C 0.252 174.406 174.090 0.107 0.000 1.183 182 c CA -0.248 56.145 56.329 0.108 0.000 2.150 182 c CB 0.806 43.319 42.510 0.004 0.000 2.361 182 c HN 0.873 nan 8.230 nan 0.000 0.535 183 A N 1.028 123.965 122.820 0.195 0.000 2.604 183 A HA 0.982 5.300 4.320 -0.004 0.000 0.295 183 A C -0.307 177.367 177.584 0.151 0.000 1.067 183 A CA 0.350 52.481 52.037 0.156 0.000 0.683 183 A CB 1.194 20.287 19.000 0.155 0.000 1.281 183 A HN 2.297 nan 8.150 nan 0.000 0.407 184 G N -0.496 108.353 108.800 0.081 0.000 2.278 184 G HA2 0.503 4.461 3.960 -0.004 0.000 0.265 184 G HA3 0.503 4.461 3.960 -0.004 0.000 0.265 184 G C 0.881 175.794 174.900 0.021 0.000 1.329 184 G CA 1.080 46.220 45.100 0.066 0.000 1.017 184 G HN 2.584 nan 8.290 nan 0.000 0.472 185 T N -2.260 112.289 114.554 -0.009 0.000 8.690 185 T HA 0.143 4.491 4.350 -0.004 0.000 0.415 185 T C 2.751 177.460 174.700 0.015 0.000 1.464 185 T CA 2.426 64.528 62.100 0.004 0.000 2.475 185 T CB -1.636 67.234 68.868 0.004 0.000 2.994 185 T HN 3.023 nan 8.240 nan 0.000 1.290 186 G N 0.689 109.500 108.800 0.019 0.000 2.569 186 G HA2 0.248 4.205 3.960 -0.004 0.000 0.259 186 G HA3 0.248 4.205 3.960 -0.004 0.000 0.259 186 G C 1.212 176.129 174.900 0.029 0.000 1.263 186 G CA 1.034 46.156 45.100 0.037 0.000 0.928 186 G HN 2.364 nan 8.290 nan 0.000 0.572 187 G N -3.603 105.217 108.800 0.033 0.000 2.345 187 G HA2 0.096 4.054 3.960 -0.004 0.000 0.218 187 G HA3 0.096 4.054 3.960 -0.004 0.000 0.218 187 G C 0.401 175.318 174.900 0.028 0.000 1.058 187 G CA 1.087 46.203 45.100 0.026 0.000 0.632 187 G HN 2.099 nan 8.290 nan 0.000 0.508 188 V N 1.333 121.266 119.914 0.032 0.000 2.577 188 V HA 0.789 4.907 4.120 -0.004 0.000 0.303 188 V C -0.548 175.576 176.094 0.050 0.000 1.042 188 V CA -0.029 62.292 62.300 0.034 0.000 0.872 188 V CB 1.847 33.686 31.823 0.026 0.000 0.998 188 V HN 0.538 nan 8.190 nan 0.000 0.423 189 D N 1.452 121.885 120.400 0.054 0.000 2.764 189 D HA 0.395 5.033 4.640 -0.004 0.000 0.293 189 D C -0.440 175.904 176.300 0.073 0.000 1.287 189 D CA -0.049 53.998 54.000 0.079 0.000 0.768 189 D CB 2.100 42.942 40.800 0.070 0.000 1.288 189 D HN 0.652 nan 8.370 nan 0.000 0.426 190 T N -1.621 112.987 114.554 0.092 0.000 2.874 190 T HA 0.678 5.026 4.350 -0.004 0.000 0.281 190 T C 0.294 175.014 174.700 0.033 0.000 0.994 190 T CA -0.471 61.669 62.100 0.067 0.000 1.015 190 T CB 1.257 70.178 68.868 0.088 0.000 1.028 190 T HN 0.529 nan 8.240 nan 0.000 0.523 191 c N 1.197 119.818 118.600 0.036 0.000 3.335 191 c HA 0.545 5.113 4.570 -0.004 0.000 0.356 191 c C -0.824 173.293 174.090 0.044 0.000 1.570 191 c CA -0.872 55.475 56.329 0.029 0.000 1.271 191 c CB 1.505 44.031 42.510 0.028 0.000 1.873 191 c HN 1.217 nan 8.230 nan 0.000 0.439 192 Q N 1.241 121.066 119.800 0.041 0.000 2.269 192 Q HA 0.393 4.731 4.340 -0.004 0.000 0.300 192 Q C 0.821 176.865 176.000 0.073 0.000 1.070 192 Q CA 1.030 56.866 55.803 0.055 0.000 0.957 192 Q CB 0.073 28.834 28.738 0.039 0.000 1.131 192 Q HN 1.852 nan 8.270 nan 0.000 0.377 193 G N 2.932 111.786 108.800 0.089 0.000 2.213 193 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.236 193 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.236 193 G C 0.310 175.286 174.900 0.127 0.000 0.991 193 G CA 0.164 45.326 45.100 0.103 0.000 0.629 193 G HN 0.698 nan 8.290 nan 0.000 0.517 194 D N 1.016 121.484 120.400 0.113 0.000 2.333 194 D HA 0.188 4.826 4.640 -0.004 0.000 0.208 194 D C 1.477 177.844 176.300 0.112 0.000 0.984 194 D CA 0.745 54.813 54.000 0.114 0.000 0.873 194 D CB 0.064 40.916 40.800 0.087 0.000 0.935 194 D HN 0.378 nan 8.370 nan 0.000 0.521 195 S N -0.499 115.269 115.700 0.114 0.000 2.554 195 S HA 0.241 4.709 4.470 -0.004 0.000 0.290 195 S C 1.638 176.260 174.600 0.036 0.000 1.309 195 S CA 0.895 59.164 58.200 0.115 0.000 1.047 195 S CB 0.800 64.103 63.200 0.172 0.000 0.828 195 S HN 0.481 nan 8.310 nan 0.000 0.509 196 G N 1.813 110.620 108.800 0.012 0.000 2.304 196 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.252 196 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.252 196 G C 0.463 175.408 174.900 0.074 0.000 1.014 196 G CA 0.109 45.204 45.100 -0.008 0.000 0.619 196 G HN 1.193 nan 8.290 nan 0.000 0.525 197 G N 1.413 110.280 108.800 0.112 0.000 2.544 197 G HA2 0.524 4.482 3.960 -0.004 0.000 0.242 197 G HA3 0.524 4.482 3.960 -0.004 0.000 0.242 197 G C -1.661 173.335 174.900 0.160 0.000 1.247 197 G CA 0.030 45.217 45.100 0.145 0.000 0.840 197 G HN 0.406 nan 8.290 nan 0.000 0.578 198 P HA 0.226 nan 4.420 nan 0.000 0.278 198 P C -0.612 176.819 177.300 0.219 0.000 1.238 198 P CA -0.404 62.810 63.100 0.190 0.000 0.794 198 P CB 1.371 33.171 31.700 0.167 0.000 0.955 199 M N 4.481 124.124 119.600 0.072 0.000 2.167 199 M HA 0.542 5.020 4.480 -0.004 0.000 0.333 199 M C -1.468 174.736 176.300 -0.160 0.000 1.030 199 M CA -0.746 54.426 55.300 -0.213 0.000 0.963 199 M CB 0.465 32.754 32.600 -0.519 0.000 1.589 199 M HN 0.323 nan 8.290 nan 0.000 0.431 200 F N 2.595 122.420 119.950 -0.208 0.000 2.664 200 F HA 0.916 5.441 4.527 -0.004 0.000 0.317 200 F C -1.159 174.703 175.800 0.105 0.000 1.108 200 F CA -1.027 56.901 58.000 -0.119 0.000 0.957 200 F CB 1.208 40.058 39.000 -0.249 0.000 1.365 200 F HN 0.710 nan 8.300 nan 0.000 0.475 201 R N -0.139 120.611 120.500 0.416 0.000 2.762 201 R HA 0.569 4.907 4.340 -0.004 0.000 0.271 201 R C -1.676 174.924 176.300 0.500 0.000 1.038 201 R CA -1.368 55.035 56.100 0.505 0.000 0.906 201 R CB 1.000 31.532 30.300 0.386 0.000 1.259 201 R HN 0.370 nan 8.270 nan 0.000 0.457 202 K N 1.048 121.596 120.400 0.245 0.000 2.174 202 K HA 0.110 4.428 4.320 -0.004 0.000 0.275 202 K C -0.299 176.199 176.600 -0.170 0.000 1.015 202 K CA -0.158 56.093 56.287 -0.060 0.000 0.933 202 K CB 1.253 33.638 32.500 -0.191 0.000 1.025 202 K HN 0.774 nan 8.250 nan 0.000 0.463 203 D N 1.081 121.297 120.400 -0.308 0.000 2.373 203 D HA -0.009 4.629 4.640 -0.004 0.000 0.265 203 D C 0.750 176.991 176.300 -0.098 0.000 1.316 203 D CA 0.655 54.337 54.000 -0.530 0.000 1.005 203 D CB -0.894 39.496 40.800 -0.683 0.000 0.936 203 D HN 0.336 nan 8.370 nan 0.000 0.299 204 A N 0.048 122.859 122.820 -0.014 0.000 2.477 204 A HA -0.333 3.985 4.320 -0.004 0.000 0.330 204 A C 0.825 178.362 177.584 -0.079 0.000 1.481 204 A CA 2.331 54.346 52.037 -0.037 0.000 1.208 204 A CB -2.231 16.750 19.000 -0.031 0.000 0.778 204 A HN 0.771 nan 8.150 nan 0.000 0.440 205 D N -1.801 118.536 120.400 -0.106 0.000 2.751 205 D HA -0.164 4.474 4.640 -0.004 0.000 0.233 205 D C -0.116 176.036 176.300 -0.246 0.000 1.149 205 D CA 1.836 55.732 54.000 -0.174 0.000 0.682 205 D CB -1.041 39.671 40.800 -0.147 0.000 1.068 205 D HN 0.846 nan 8.370 nan 0.000 0.429 206 E N -0.546 119.527 120.200 -0.212 0.000 2.195 206 E HA 0.369 4.717 4.350 -0.004 0.000 0.271 206 E C -0.170 176.342 176.600 -0.146 0.000 0.923 206 E CA -0.971 55.313 56.400 -0.193 0.000 0.790 206 E CB 0.711 30.354 29.700 -0.095 0.000 1.155 206 E HN 0.219 nan 8.360 nan 0.000 0.402 207 W N 2.989 124.275 121.300 -0.023 0.000 2.181 207 W HA 0.250 4.908 4.660 -0.003 0.000 0.335 207 W C 0.279 176.708 176.519 -0.149 0.000 1.310 207 W CA -0.165 57.160 57.345 -0.034 0.000 1.226 207 W CB 0.398 29.818 29.460 -0.067 0.000 1.155 207 W HN 0.280 nan 8.180 nan 0.000 0.565 208 I N 2.076 122.750 120.570 0.173 0.000 2.619 208 I HA 0.131 4.299 4.170 -0.004 0.000 0.292 208 I C -0.760 175.380 176.117 0.037 0.000 1.100 208 I CA -0.963 60.332 61.300 -0.008 0.000 1.043 208 I CB 1.835 39.741 38.000 -0.158 0.000 1.239 208 I HN 0.361 nan 8.210 nan 0.000 0.420 209 Q N 5.409 125.195 119.800 -0.024 0.000 2.322 209 Q HA 0.314 4.652 4.340 -0.004 0.000 0.256 209 Q C 0.152 176.143 176.000 -0.015 0.000 0.960 209 Q CA -0.355 55.441 55.803 -0.011 0.000 0.934 209 Q CB 1.418 30.128 28.738 -0.047 0.000 1.200 209 Q HN 0.701 nan 8.270 nan 0.000 0.435 210 V N 0.736 120.607 119.914 -0.071 0.000 3.621 210 V HA 0.560 4.678 4.120 -0.004 0.000 0.263 210 V C 0.445 176.455 176.094 -0.140 0.000 1.272 210 V CA 0.710 62.935 62.300 -0.125 0.000 1.080 210 V CB 0.621 32.290 31.823 -0.257 0.000 0.816 210 V HN 0.585 nan 8.190 nan 0.000 0.451 211 G N -0.219 108.498 108.800 -0.139 0.000 2.694 211 G HA2 0.739 4.697 3.960 -0.004 0.000 0.290 211 G HA3 0.739 4.697 3.960 -0.004 0.000 0.290 211 G C -1.665 173.294 174.900 0.099 0.000 1.386 211 G CA -0.885 44.200 45.100 -0.024 0.000 0.872 211 G HN 0.181 nan 8.290 nan 0.000 0.475 212 I N 0.732 121.423 120.570 0.202 0.000 2.406 212 I HA 0.258 4.426 4.170 -0.004 0.000 0.290 212 I C 0.108 176.375 176.117 0.249 0.000 0.999 212 I CA -1.043 60.374 61.300 0.194 0.000 1.124 212 I CB 2.260 40.343 38.000 0.138 0.000 1.289 212 I HN 0.126 nan 8.210 nan 0.000 0.441 213 V N 5.282 125.331 119.914 0.225 0.000 2.509 213 V HA -0.058 4.060 4.120 -0.004 0.000 0.297 213 V C 0.866 176.970 176.094 0.018 0.000 1.014 213 V CA 0.821 63.128 62.300 0.011 0.000 1.127 213 V CB 0.709 32.574 31.823 0.070 0.000 0.925 213 V HN 0.981 nan 8.190 nan 0.000 0.480 214 S N 4.927 120.554 115.700 -0.122 0.000 3.066 214 S HA 0.356 4.823 4.470 -0.004 0.000 0.235 214 S C 0.036 174.721 174.600 0.143 0.000 0.995 214 S CA 0.133 58.418 58.200 0.141 0.000 0.835 214 S CB 0.504 63.816 63.200 0.187 0.000 0.814 214 S HN 0.893 nan 8.310 nan 0.000 0.594 215 W N -0.283 120.889 121.300 -0.215 0.000 2.803 215 W HA 0.615 5.274 4.660 -0.002 0.000 0.424 215 W C -0.461 175.938 176.519 -0.199 0.000 1.092 215 W CA -0.408 56.813 57.345 -0.207 0.000 1.184 215 W CB 0.258 29.589 29.460 -0.215 0.000 1.470 215 W HN 0.616 nan 8.180 nan 0.000 0.598 216 G N -0.450 108.450 108.800 0.166 0.000 2.338 216 G HA2 0.395 4.353 3.960 -0.004 0.000 0.295 216 G HA3 0.395 4.353 3.960 -0.004 0.000 0.295 216 G C -2.839 172.267 174.900 0.343 0.000 1.461 216 G CA -0.919 44.194 45.100 0.022 0.000 0.817 216 G HN 0.941 nan 8.290 nan 0.000 0.556 220 c N -0.489 118.065 118.600 -0.076 0.000 2.551 220 c HA 0.756 5.324 4.570 -0.004 0.000 0.332 220 c C 1.050 175.148 174.090 0.013 0.000 1.139 220 c CA 0.532 56.856 56.329 -0.009 0.000 1.328 220 c CB 0.338 42.844 42.510 -0.006 0.000 1.903 220 c HN 2.576 nan 8.230 nan 0.000 0.459 221 A N 2.098 124.945 122.820 0.045 0.000 2.847 221 A HA -0.218 4.100 4.320 -0.004 0.000 0.263 221 A C 1.058 178.679 177.584 0.061 0.000 1.391 221 A CA 1.767 53.835 52.037 0.051 0.000 0.866 221 A CB -1.553 17.467 19.000 0.034 0.000 1.057 221 A HN 0.939 nan 8.150 nan 0.000 0.673 222 R N -1.295 119.259 120.500 0.090 0.000 0.725 222 R HA 0.439 4.777 4.340 -0.004 0.000 0.054 222 R C 2.007 178.398 176.300 0.150 0.000 0.611 222 R CA 0.096 56.272 56.100 0.127 0.000 2.152 222 R CB -0.680 29.736 30.300 0.193 0.000 0.594 222 R HN 1.292 nan 8.270 nan 0.000 0.790 223 G N 0.176 108.896 108.800 -0.134 0.000 2.340 223 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.302 223 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.302 223 G C -0.275 174.229 174.900 -0.659 0.000 1.027 223 G CA 1.532 46.398 45.100 -0.389 0.000 0.695 223 G HN 0.438 nan 8.290 nan 0.000 0.541 224 Y N 0.647 120.918 120.300 -0.048 0.000 2.681 224 Y HA 0.415 4.963 4.550 -0.004 0.000 0.347 224 Y C -2.006 173.932 175.900 0.063 0.000 1.029 224 Y CA -2.500 55.568 58.100 -0.054 0.000 1.279 224 Y CB 1.622 40.165 38.460 0.138 0.000 1.096 224 Y HN -0.017 nan 8.280 nan 0.000 0.580 225 P HA 0.162 nan 4.420 nan 0.000 0.272 225 P C 0.594 178.003 177.300 0.183 0.000 1.240 225 P CA -0.179 63.009 63.100 0.147 0.000 0.791 225 P CB 1.021 32.770 31.700 0.082 0.000 0.978 226 G N -0.195 108.677 108.800 0.120 0.000 2.467 226 G HA2 0.443 4.401 3.960 -0.004 0.000 0.257 226 G HA3 0.443 4.401 3.960 -0.004 0.000 0.257 226 G C -0.748 174.035 174.900 -0.194 0.000 1.227 226 G CA -0.372 44.684 45.100 -0.074 0.000 0.835 226 G HN 0.337 nan 8.290 nan 0.000 0.556 227 V N 1.659 121.166 119.914 -0.679 0.000 2.459 227 V HA 0.488 4.606 4.120 -0.004 0.000 0.295 227 V C -0.906 174.753 176.094 -0.725 0.000 1.029 227 V CA -0.583 61.286 62.300 -0.718 0.000 0.874 227 V CB 0.897 31.791 31.823 -1.547 0.000 0.985 227 V HN 0.662 nan 8.190 nan 0.000 0.438 228 Y N 0.584 120.787 120.300 -0.161 0.000 2.536 228 Y HA 0.463 5.011 4.550 -0.003 0.000 0.347 228 Y C 0.834 176.768 175.900 0.056 0.000 1.000 228 Y CA -0.965 57.114 58.100 -0.035 0.000 1.051 228 Y CB 1.892 40.321 38.460 -0.052 0.000 1.259 228 Y HN 0.546 nan 8.280 nan 0.000 0.468 229 T N 1.500 116.204 114.554 0.250 0.000 2.902 229 T HA -0.019 4.329 4.350 -0.004 0.000 0.301 229 T C -0.043 174.828 174.700 0.286 0.000 1.012 229 T CA -0.182 62.090 62.100 0.288 0.000 1.151 229 T CB 0.171 69.185 68.868 0.243 0.000 0.946 229 T HN 0.524 nan 8.240 nan 0.000 0.542 230 E N 3.214 123.615 120.200 0.335 0.000 1.941 230 E HA 0.185 4.533 4.350 -0.004 0.000 0.275 230 E C 0.893 177.626 176.600 0.222 0.000 1.113 230 E CA -0.414 56.113 56.400 0.212 0.000 0.878 230 E CB 0.149 29.947 29.700 0.163 0.000 1.070 230 E HN 0.440 nan 8.360 nan 0.000 0.399 231 V N 3.400 123.407 119.914 0.155 0.000 2.332 231 V HA -0.332 3.785 4.120 -0.004 0.000 0.248 231 V C 2.291 178.419 176.094 0.055 0.000 1.055 231 V CA 2.222 64.599 62.300 0.127 0.000 1.038 231 V CB -0.671 31.184 31.823 0.053 0.000 0.651 231 V HN 0.797 nan 8.190 nan 0.000 0.450 232 S N -0.301 115.410 115.700 0.019 0.000 2.402 232 S HA -0.281 4.187 4.470 -0.004 0.000 0.233 232 S C 1.870 176.412 174.600 -0.096 0.000 1.030 232 S CA 2.066 60.254 58.200 -0.021 0.000 1.003 232 S CB -1.000 62.199 63.200 -0.003 0.000 0.813 232 S HN 0.609 nan 8.310 nan 0.000 0.477 233 T N 1.166 115.606 114.554 -0.190 0.000 2.833 233 T HA 0.083 4.431 4.350 -0.004 0.000 0.269 233 T C 0.871 175.235 174.700 -0.561 0.000 1.054 233 T CA 1.276 63.114 62.100 -0.438 0.000 1.135 233 T CB -0.431 68.004 68.868 -0.722 0.000 0.869 233 T HN 0.602 nan 8.240 nan 0.000 0.466 234 F N 0.264 120.174 119.950 -0.066 0.000 2.678 234 F HA 0.525 5.049 4.527 -0.004 0.000 0.305 234 F C 2.136 177.749 175.800 -0.312 0.000 1.090 234 F CA -0.445 57.442 58.000 -0.189 0.000 1.272 234 F CB -0.256 38.536 39.000 -0.346 0.000 1.060 234 F HN 0.049 nan 8.300 nan 0.000 0.576 235 A N 0.814 123.578 122.820 -0.093 0.000 1.873 235 A HA -0.285 4.033 4.320 -0.004 0.000 0.218 235 A C 2.442 179.959 177.584 -0.112 0.000 1.193 235 A CA 2.664 54.637 52.037 -0.106 0.000 0.629 235 A CB -1.214 17.760 19.000 -0.043 0.000 0.826 235 A HN 0.405 nan 8.150 nan 0.000 0.447 236 S N 0.232 115.890 115.700 -0.069 0.000 2.368 236 S HA -0.011 4.457 4.470 -0.004 0.000 0.225 236 S C 2.144 176.712 174.600 -0.054 0.000 1.030 236 S CA 1.556 59.731 58.200 -0.042 0.000 0.999 236 S CB -0.907 62.283 63.200 -0.016 0.000 0.844 236 S HN 1.045 nan 8.310 nan 0.000 0.459 237 A N 1.961 124.749 122.820 -0.055 0.000 1.908 237 A HA 0.038 4.356 4.320 -0.004 0.000 0.218 237 A C 2.252 179.708 177.584 -0.214 0.000 1.181 237 A CA 1.582 53.608 52.037 -0.017 0.000 0.627 237 A CB -0.868 18.223 19.000 0.151 0.000 0.818 237 A HN 0.579 nan 8.150 nan 0.000 0.445 238 I N -0.401 119.864 120.570 -0.509 0.000 2.202 238 I HA -0.246 3.922 4.170 -0.004 0.000 0.242 238 I C 2.977 178.868 176.117 -0.376 0.000 1.091 238 I CA 1.004 61.872 61.300 -0.720 0.000 1.368 238 I CB -0.323 37.153 38.000 -0.874 0.000 1.058 238 I HN 0.347 nan 8.210 nan 0.000 0.410 239 A N -0.022 122.677 122.820 -0.201 0.000 1.908 239 A HA -0.210 4.108 4.320 -0.004 0.000 0.218 239 A C 2.483 180.075 177.584 0.013 0.000 1.181 239 A CA 2.306 54.340 52.037 -0.005 0.000 0.627 239 A CB -0.755 18.273 19.000 0.047 0.000 0.818 239 A HN 0.385 nan 8.150 nan 0.000 0.445 240 S N -0.349 115.348 115.700 -0.005 0.000 2.368 240 S HA 0.010 4.477 4.470 -0.004 0.000 0.224 240 S C 2.314 176.940 174.600 0.044 0.000 1.029 240 S CA 1.110 59.327 58.200 0.028 0.000 0.988 240 S CB -0.434 62.789 63.200 0.037 0.000 0.838 240 S HN 0.795 nan 8.310 nan 0.000 0.462 241 A N 1.485 124.332 122.820 0.044 0.000 1.930 241 A HA 0.148 4.466 4.320 -0.004 0.000 0.217 241 A C 2.316 179.939 177.584 0.065 0.000 1.175 241 A CA 1.604 53.695 52.037 0.091 0.000 0.627 241 A CB -0.970 18.145 19.000 0.192 0.000 0.815 241 A HN 0.504 nan 8.150 nan 0.000 0.443 242 A N -0.283 122.553 122.820 0.028 0.000 1.972 242 A HA -0.140 4.178 4.320 -0.004 0.000 0.219 242 A C 2.205 179.849 177.584 0.100 0.000 1.169 242 A CA 1.462 53.543 52.037 0.073 0.000 0.635 242 A CB -0.418 18.661 19.000 0.132 0.000 0.810 242 A HN 0.544 nan 8.150 nan 0.000 0.446 243 R N -0.677 119.873 120.500 0.083 0.000 2.115 243 R HA -0.082 4.255 4.340 -0.004 0.000 0.230 243 R C 2.154 178.487 176.300 0.056 0.000 1.111 243 R CA 1.673 57.814 56.100 0.069 0.000 0.976 243 R CB -0.405 29.930 30.300 0.057 0.000 0.870 243 R HN 0.706 nan 8.270 nan 0.000 0.445 244 T N -1.771 112.816 114.554 0.055 0.000 3.129 244 T HA 0.114 4.462 4.350 -0.004 0.000 0.251 244 T C 0.650 175.377 174.700 0.046 0.000 1.117 244 T CA -0.077 62.051 62.100 0.048 0.000 1.034 244 T CB 0.103 69.001 68.868 0.049 0.000 0.968 244 T HN -0.139 nan 8.240 nan 0.000 0.526 245 L N 0.000 121.255 121.223 0.053 0.000 2.949 245 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 245 L CA 0.000 54.870 54.840 0.050 0.000 0.813 245 L CB 0.000 42.095 42.059 0.061 0.000 0.961 245 L HN 0.000 nan 8.230 nan 0.000 0.502