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 2ans_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDLVT DATA SEQUENCE IRSESTFKNT EISFKLGVEF DEITADDRKV KSIITLDGGA LVQVQKWDGK DATA SEQUENCE STTIKRKRDG DKLVVECVMK GVTSTRVYER A 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.139 174.990 0.248 0.000 1.270 1 C CA 0.000 59.160 59.018 0.236 0.000 1.963 1 C CB 0.000 27.806 27.740 0.110 0.000 2.134 2 D N 0.857 121.352 120.400 0.159 0.000 2.349 2 D HA 0.328 4.971 4.640 0.006 0.000 0.215 2 D C 1.943 178.307 176.300 0.106 0.000 1.016 2 D CA 1.009 55.080 54.000 0.118 0.000 0.870 2 D CB 0.424 41.263 40.800 0.065 0.000 0.917 2 D HN 0.592 nan 8.370 nan 0.000 0.524 3 A N -0.535 122.319 122.820 0.056 0.000 2.067 3 A HA -0.021 4.303 4.320 0.006 0.000 0.217 3 A C 1.251 178.743 177.584 -0.153 0.000 1.156 3 A CA 0.615 52.581 52.037 -0.118 0.000 0.683 3 A CB -0.521 18.285 19.000 -0.323 0.000 0.808 3 A HN 0.266 nan 8.150 nan 0.000 0.455 4 F N -0.566 119.457 119.950 0.122 0.000 2.754 4 F HA 0.160 4.691 4.527 0.006 0.000 0.297 4 F C 0.855 176.849 175.800 0.323 0.000 1.122 4 F CA -0.195 57.889 58.000 0.140 0.000 1.400 4 F CB -0.144 38.860 39.000 0.007 0.000 1.117 4 F HN -0.190 nan 8.300 nan 0.000 0.587 5 V N 1.188 121.328 119.914 0.376 0.000 2.599 5 V HA 0.431 4.554 4.120 0.006 0.000 0.300 5 V C 0.682 176.926 176.094 0.250 0.000 1.034 5 V CA 0.701 63.163 62.300 0.270 0.000 1.115 5 V CB -0.012 31.895 31.823 0.139 0.000 0.934 5 V HN 0.503 nan 8.190 nan 0.000 0.485 6 G N 4.020 112.925 108.800 0.174 0.000 2.369 6 G HA2 0.186 4.149 3.960 0.006 0.000 0.295 6 G HA3 0.186 4.149 3.960 0.006 0.000 0.295 6 G C -0.737 174.065 174.900 -0.163 0.000 1.298 6 G CA -0.499 44.538 45.100 -0.105 0.000 0.940 6 G HN 0.600 nan 8.290 nan 0.000 0.536 7 T N 1.210 115.534 114.554 -0.383 0.000 2.788 7 T HA 0.574 4.928 4.350 0.006 0.000 0.296 7 T C -0.917 173.575 174.700 -0.346 0.000 1.009 7 T CA 0.056 62.033 62.100 -0.204 0.000 0.949 7 T CB 0.372 69.179 68.868 -0.102 0.000 0.946 7 T HN 0.465 nan 8.240 nan 0.000 0.453 8 W N 3.042 124.398 121.300 0.094 0.000 2.570 8 W HA 0.615 5.278 4.660 0.005 0.000 0.337 8 W C 0.200 176.867 176.519 0.247 0.000 1.067 8 W CA -1.161 56.283 57.345 0.165 0.000 1.229 8 W CB 1.024 30.597 29.460 0.189 0.000 1.355 8 W HN 0.455 nan 8.180 nan 0.000 0.555 9 K N 1.632 122.280 120.400 0.413 0.000 2.371 9 K HA 0.720 5.044 4.320 0.006 0.000 0.251 9 K C -1.149 175.442 176.600 -0.015 0.000 0.934 9 K CA -1.097 55.315 56.287 0.208 0.000 0.798 9 K CB 2.123 34.675 32.500 0.086 0.000 1.204 9 K HN 0.494 nan 8.250 nan 0.000 0.427 10 L N 3.267 124.277 121.223 -0.355 0.000 2.485 10 L HA 0.014 4.358 4.340 0.006 0.000 0.275 10 L C 0.486 177.165 176.870 -0.318 0.000 1.207 10 L CA 0.580 54.989 54.840 -0.719 0.000 0.855 10 L CB 1.331 42.985 42.059 -0.675 0.000 1.114 10 L HN 0.763 nan 8.230 nan 0.000 0.485 11 V N -0.090 119.657 119.914 -0.278 0.000 3.426 11 V HA 0.463 4.587 4.120 0.006 0.000 0.271 11 V C 0.221 176.243 176.094 -0.121 0.000 1.530 11 V CA 0.487 62.705 62.300 -0.137 0.000 1.021 11 V CB 0.100 31.884 31.823 -0.065 0.000 0.824 11 V HN 0.756 nan 8.190 nan 0.000 0.432 12 S N -0.247 115.359 115.700 -0.158 0.000 2.533 12 S HA 0.739 5.213 4.470 0.006 0.000 0.271 12 S C -1.109 173.411 174.600 -0.134 0.000 1.143 12 S CA 0.333 58.467 58.200 -0.110 0.000 0.891 12 S CB 2.080 65.241 63.200 -0.065 0.000 1.105 12 S HN 0.882 nan 8.310 nan 0.000 0.468 13 S N 2.584 118.227 115.700 -0.094 0.000 2.572 13 S HA 0.618 5.092 4.470 0.006 0.000 0.274 13 S C -1.881 172.711 174.600 -0.013 0.000 1.150 13 S CA -0.487 57.663 58.200 -0.084 0.000 0.944 13 S CB 1.233 64.362 63.200 -0.118 0.000 1.071 13 S HN 0.747 nan 8.310 nan 0.000 0.479 14 E N 2.719 122.930 120.200 0.018 0.000 2.263 14 E HA 0.399 4.752 4.350 0.006 0.000 0.268 14 E C -0.531 176.119 176.600 0.084 0.000 0.884 14 E CA -0.765 55.660 56.400 0.041 0.000 0.766 14 E CB 1.381 31.092 29.700 0.019 0.000 1.196 14 E HN 0.749 nan 8.360 nan 0.000 0.416 15 N N 0.848 119.604 118.700 0.093 0.000 2.741 15 N HA -0.243 4.501 4.740 0.006 0.000 0.251 15 N C 0.119 175.741 175.510 0.188 0.000 1.112 15 N CA 0.436 53.552 53.050 0.109 0.000 0.750 15 N CB -0.996 37.543 38.487 0.086 0.000 1.119 15 N HN 0.516 nan 8.380 nan 0.000 0.561 16 F N 0.784 120.753 119.950 0.033 0.000 2.234 16 F HA -0.021 4.509 4.527 0.005 0.000 0.299 16 F C 1.993 177.835 175.800 0.070 0.000 1.087 16 F CA 1.740 59.780 58.000 0.066 0.000 1.340 16 F CB -0.268 38.745 39.000 0.021 0.000 1.031 16 F HN 0.176 nan 8.300 nan 0.000 0.500 17 D N -0.514 119.862 120.400 -0.040 0.000 2.149 17 D HA -0.159 4.484 4.640 0.006 0.000 0.201 17 D C 1.790 178.014 176.300 -0.126 0.000 0.972 17 D CA 1.348 55.250 54.000 -0.164 0.000 0.835 17 D CB -0.039 40.699 40.800 -0.102 0.000 0.966 17 D HN 0.166 nan 8.370 nan 0.000 0.476 18 D N -0.778 119.606 120.400 -0.027 0.000 2.178 18 D HA -0.163 4.480 4.640 0.006 0.000 0.202 18 D C 1.541 177.848 176.300 0.012 0.000 0.974 18 D CA 0.602 54.601 54.000 -0.001 0.000 0.841 18 D CB -0.177 40.647 40.800 0.040 0.000 0.953 18 D HN 0.361 nan 8.370 nan 0.000 0.478 19 Y N 1.180 121.428 120.300 -0.085 0.000 2.184 19 Y HA -0.072 4.482 4.550 0.006 0.000 0.290 19 Y C 2.330 178.148 175.900 -0.137 0.000 1.129 19 Y CA 1.272 59.330 58.100 -0.070 0.000 1.144 19 Y CB -0.286 38.172 38.460 -0.004 0.000 0.995 19 Y HN -0.183 nan 8.280 nan 0.000 0.513 20 M N 0.214 119.559 119.600 -0.426 0.000 2.159 20 M HA -0.222 4.261 4.480 0.006 0.000 0.263 20 M C 2.316 178.422 176.300 -0.324 0.000 1.063 20 M CA 2.000 57.002 55.300 -0.498 0.000 1.110 20 M CB -0.400 31.861 32.600 -0.566 0.000 1.374 20 M HN 0.203 nan 8.290 nan 0.000 0.411 21 K N 0.584 120.846 120.400 -0.229 0.000 2.026 21 K HA -0.185 4.139 4.320 0.006 0.000 0.208 21 K C 1.856 178.387 176.600 -0.114 0.000 1.048 21 K CA 1.358 57.565 56.287 -0.133 0.000 0.929 21 K CB 0.041 32.490 32.500 -0.085 0.000 0.713 21 K HN 0.159 nan 8.250 nan 0.000 0.439 22 E N 0.440 120.560 120.200 -0.133 0.000 2.110 22 E HA -0.146 4.207 4.350 0.006 0.000 0.193 22 E C 1.995 178.542 176.600 -0.088 0.000 0.988 22 E CA 1.534 57.877 56.400 -0.095 0.000 0.804 22 E CB -0.137 29.523 29.700 -0.068 0.000 0.745 22 E HN 0.426 nan 8.360 nan 0.000 0.458 23 V N -2.741 117.059 119.914 -0.189 0.000 3.217 23 V HA 0.211 4.335 4.120 0.006 0.000 0.264 23 V C 1.412 177.529 176.094 0.039 0.000 1.135 23 V CA 1.256 63.528 62.300 -0.048 0.000 1.142 23 V CB -0.233 31.439 31.823 -0.252 0.000 0.754 23 V HN 0.269 nan 8.190 nan 0.000 0.484 24 G N -0.405 108.375 108.800 -0.033 0.000 2.163 24 G HA2 -0.189 3.775 3.960 0.006 0.000 0.213 24 G HA3 -0.189 3.775 3.960 0.006 0.000 0.213 24 G C 0.014 174.900 174.900 -0.023 0.000 0.991 24 G CA -0.129 44.972 45.100 0.001 0.000 0.653 24 G HN 0.796 nan 8.290 nan 0.000 0.518 25 V N 1.117 120.984 119.914 -0.079 0.000 2.763 25 V HA 0.469 4.593 4.120 0.006 0.000 0.306 25 V C 1.672 177.744 176.094 -0.037 0.000 1.059 25 V CA 0.526 62.781 62.300 -0.075 0.000 1.138 25 V CB 0.993 32.727 31.823 -0.148 0.000 0.940 25 V HN 0.810 nan 8.190 nan 0.000 0.489 26 G N 1.989 110.791 108.800 0.002 0.000 2.483 26 G HA2 0.220 4.183 3.960 0.006 0.000 0.248 26 G HA3 0.220 4.183 3.960 0.006 0.000 0.248 26 G C 0.342 175.283 174.900 0.068 0.000 1.248 26 G CA -0.240 44.892 45.100 0.053 0.000 0.838 26 G HN 0.708 nan 8.290 nan 0.000 0.566 27 F N 2.550 122.482 119.950 -0.031 0.000 2.063 27 F HA -0.254 4.275 4.527 0.004 0.000 0.298 27 F C 2.581 178.364 175.800 -0.028 0.000 1.109 27 F CA 2.680 60.661 58.000 -0.032 0.000 1.212 27 F CB -0.120 38.867 39.000 -0.021 0.000 0.973 27 F HN 0.418 nan 8.300 nan 0.000 0.480 28 A N -1.121 121.865 122.820 0.276 0.000 1.968 28 A HA -0.096 4.228 4.320 0.006 0.000 0.217 28 A C 2.108 179.710 177.584 0.030 0.000 1.169 28 A CA 1.927 54.061 52.037 0.162 0.000 0.638 28 A CB -1.231 17.884 19.000 0.191 0.000 0.812 28 A HN 0.471 nan 8.150 nan 0.000 0.446 29 T N -0.484 114.085 114.554 0.025 0.000 2.896 29 T HA -0.048 4.306 4.350 0.006 0.000 0.263 29 T C 1.998 176.610 174.700 -0.148 0.000 1.050 29 T CA 1.033 63.140 62.100 0.011 0.000 1.140 29 T CB -0.168 68.746 68.868 0.076 0.000 0.877 29 T HN 0.480 nan 8.240 nan 0.000 0.457 30 R N 0.941 121.325 120.500 -0.193 0.000 2.096 30 R HA -0.016 4.327 4.340 0.006 0.000 0.235 30 R C 2.448 178.582 176.300 -0.277 0.000 1.127 30 R CA 1.033 56.962 56.100 -0.285 0.000 0.968 30 R CB -0.164 29.954 30.300 -0.303 0.000 0.861 30 R HN 0.170 nan 8.270 nan 0.000 0.440 31 K N 0.635 120.873 120.400 -0.271 0.000 1.985 31 K HA -0.133 4.191 4.320 0.006 0.000 0.210 31 K C 2.064 178.585 176.600 -0.132 0.000 1.047 31 K CA 1.691 57.847 56.287 -0.218 0.000 0.932 31 K CB -0.415 31.964 32.500 -0.203 0.000 0.716 31 K HN 0.169 nan 8.250 nan 0.000 0.439 32 V N -1.764 118.092 119.914 -0.097 0.000 2.548 32 V HA 0.005 4.129 4.120 0.006 0.000 0.249 32 V C 1.991 177.997 176.094 -0.146 0.000 1.055 32 V CA 1.649 63.921 62.300 -0.046 0.000 1.065 32 V CB -0.784 31.083 31.823 0.074 0.000 0.681 32 V HN 0.233 nan 8.190 nan 0.000 0.462 33 A N 1.244 123.831 122.820 -0.388 0.000 1.969 33 A HA 0.144 4.468 4.320 0.006 0.000 0.218 33 A C 2.331 179.831 177.584 -0.139 0.000 1.169 33 A CA 1.610 53.267 52.037 -0.633 0.000 0.635 33 A CB -1.300 17.156 19.000 -0.907 0.000 0.810 33 A HN 0.706 nan 8.150 nan 0.000 0.445 34 G N -0.916 107.847 108.800 -0.061 0.000 2.448 34 G HA2 -0.079 3.885 3.960 0.006 0.000 0.218 34 G HA3 -0.079 3.885 3.960 0.006 0.000 0.218 34 G C 1.451 176.368 174.900 0.028 0.000 1.135 34 G CA 0.818 45.969 45.100 0.085 0.000 0.784 34 G HN 0.471 nan 8.290 nan 0.000 0.543 35 M N 0.901 120.493 119.600 -0.013 0.000 2.659 35 M HA 0.252 4.735 4.480 0.006 0.000 0.243 35 M C 1.188 177.492 176.300 0.007 0.000 1.111 35 M CA -0.065 55.232 55.300 -0.004 0.000 1.070 35 M CB 0.285 32.884 32.600 -0.002 0.000 1.525 35 M HN 0.192 nan 8.290 nan 0.000 0.517 36 A N 0.759 123.585 122.820 0.010 0.000 2.309 36 A HA 0.480 4.803 4.320 0.006 0.000 0.298 36 A C -0.285 177.295 177.584 -0.007 0.000 1.165 36 A CA -0.498 51.557 52.037 0.031 0.000 0.821 36 A CB 0.441 19.494 19.000 0.089 0.000 1.102 36 A HN 0.167 nan 8.150 nan 0.000 0.500 37 K N 3.378 123.775 120.400 -0.005 0.000 2.459 37 K HA 0.334 4.658 4.320 0.006 0.000 0.218 37 K C -2.537 174.061 176.600 -0.005 0.000 1.067 37 K CA -1.618 54.641 56.287 -0.047 0.000 1.045 37 K CB 0.798 33.270 32.500 -0.048 0.000 1.623 37 K HN 0.564 nan 8.250 nan 0.000 0.509 38 P HA 0.111 nan 4.420 nan 0.000 0.272 38 P C -0.806 176.596 177.300 0.170 0.000 1.230 38 P CA -0.443 62.723 63.100 0.110 0.000 0.788 38 P CB 0.760 32.550 31.700 0.150 0.000 0.949 39 N N 1.092 119.907 118.700 0.192 0.000 2.417 39 N HA 0.371 5.114 4.740 0.006 0.000 0.274 39 N C -0.440 175.217 175.510 0.246 0.000 0.987 39 N CA -0.401 52.791 53.050 0.236 0.000 0.912 39 N CB 1.098 39.672 38.487 0.146 0.000 1.177 39 N HN 0.453 nan 8.380 nan 0.000 0.490 40 M N 3.049 122.836 119.600 0.313 0.000 2.157 40 M HA 0.475 4.959 4.480 0.006 0.000 0.354 40 M C -1.073 175.374 176.300 0.243 0.000 1.170 40 M CA -0.365 55.039 55.300 0.174 0.000 1.060 40 M CB 0.543 33.090 32.600 -0.088 0.000 1.615 40 M HN 0.411 nan 8.290 nan 0.000 0.460 41 I N 6.880 127.554 120.570 0.172 0.000 2.420 41 I HA 0.372 4.546 4.170 0.006 0.000 0.282 41 I C -0.864 175.341 176.117 0.146 0.000 1.019 41 I CA -0.381 61.015 61.300 0.159 0.000 1.130 41 I CB 1.147 39.203 38.000 0.094 0.000 1.262 41 I HN 0.625 nan 8.210 nan 0.000 0.454 42 I N 4.794 125.486 120.570 0.203 0.000 2.359 42 I HA 0.475 4.649 4.170 0.006 0.000 0.294 42 I C 0.174 176.358 176.117 0.112 0.000 0.987 42 I CA -0.201 61.196 61.300 0.162 0.000 1.225 42 I CB 1.851 39.988 38.000 0.229 0.000 1.366 42 I HN 0.508 nan 8.210 nan 0.000 0.466 43 S N 4.840 120.565 115.700 0.042 0.000 2.588 43 S HA 0.817 5.291 4.470 0.006 0.000 0.275 43 S C -1.231 173.341 174.600 -0.047 0.000 1.130 43 S CA -0.475 57.729 58.200 0.008 0.000 0.855 43 S CB 1.996 65.193 63.200 -0.005 0.000 1.116 43 S HN 0.300 nan 8.310 nan 0.000 0.472 44 V N 2.876 122.764 119.914 -0.044 0.000 2.789 44 V HA 0.606 4.730 4.120 0.006 0.000 0.311 44 V C -1.292 174.764 176.094 -0.064 0.000 1.073 44 V CA -0.921 61.333 62.300 -0.077 0.000 0.921 44 V CB 1.995 33.787 31.823 -0.051 0.000 1.009 44 V HN 0.917 nan 8.190 nan 0.000 0.426 45 N N 2.745 121.395 118.700 -0.083 0.000 2.577 45 N HA 0.618 5.362 4.740 0.006 0.000 0.275 45 N C 0.459 175.928 175.510 -0.067 0.000 1.091 45 N CA 0.457 53.468 53.050 -0.064 0.000 0.843 45 N CB 1.839 40.288 38.487 -0.063 0.000 1.295 45 N HN 1.151 nan 8.380 nan 0.000 0.530 46 G N 2.444 111.214 108.800 -0.050 0.000 2.574 46 G HA2 -0.378 3.585 3.960 0.006 0.000 0.301 46 G HA3 -0.378 3.585 3.960 0.006 0.000 0.301 46 G C 0.201 175.067 174.900 -0.057 0.000 1.166 46 G CA 0.790 45.863 45.100 -0.045 0.000 0.971 46 G HN 0.644 nan 8.290 nan 0.000 0.542 47 D N 0.394 120.756 120.400 -0.064 0.000 2.368 47 D HA 0.458 5.101 4.640 0.006 0.000 0.218 47 D C 0.512 176.737 176.300 -0.124 0.000 1.112 47 D CA -0.085 53.871 54.000 -0.074 0.000 0.834 47 D CB 0.459 41.230 40.800 -0.048 0.000 0.953 47 D HN 0.433 nan 8.370 nan 0.000 0.505 48 L N 1.161 122.292 121.223 -0.153 0.000 2.305 48 L HA 0.400 4.744 4.340 0.006 0.000 0.284 48 L C -0.883 175.793 176.870 -0.324 0.000 1.013 48 L CA -0.900 53.798 54.840 -0.236 0.000 0.819 48 L CB 1.897 43.852 42.059 -0.175 0.000 1.227 48 L HN -0.179 nan 8.230 nan 0.000 0.417 49 V N 3.235 122.792 119.914 -0.595 0.000 2.547 49 V HA 0.645 4.769 4.120 0.006 0.000 0.299 49 V C -0.036 175.617 176.094 -0.735 0.000 1.040 49 V CA -0.542 61.337 62.300 -0.703 0.000 0.913 49 V CB 1.807 33.035 31.823 -0.990 0.000 0.992 49 V HN 0.809 nan 8.190 nan 0.000 0.449 50 T N 5.470 119.816 114.554 -0.347 0.000 2.812 50 T HA 0.645 4.999 4.350 0.006 0.000 0.282 50 T C -0.429 174.268 174.700 -0.004 0.000 0.990 50 T CA -0.151 61.859 62.100 -0.150 0.000 0.960 50 T CB 1.102 69.919 68.868 -0.085 0.000 0.948 50 T HN 0.424 nan 8.240 nan 0.000 0.438 51 I N 3.116 123.751 120.570 0.109 0.000 2.437 51 I HA 0.404 4.578 4.170 0.006 0.000 0.279 51 I C 0.208 176.387 176.117 0.103 0.000 1.028 51 I CA -0.659 60.719 61.300 0.131 0.000 1.142 51 I CB 1.207 39.319 38.000 0.186 0.000 1.266 51 I HN 0.296 nan 8.210 nan 0.000 0.461 52 R N 3.907 124.456 120.500 0.083 0.000 2.407 52 R HA 0.551 4.895 4.340 0.006 0.000 0.303 52 R C -0.641 175.709 176.300 0.085 0.000 0.981 52 R CA -0.195 55.950 56.100 0.075 0.000 0.905 52 R CB 1.654 31.990 30.300 0.060 0.000 1.099 52 R HN 0.541 nan 8.270 nan 0.000 0.459 53 S N 2.810 118.561 115.700 0.085 0.000 2.605 53 S HA 0.317 4.791 4.470 0.006 0.000 0.308 53 S C -1.367 173.292 174.600 0.098 0.000 1.113 53 S CA -0.718 57.544 58.200 0.103 0.000 1.049 53 S CB 1.079 64.344 63.200 0.108 0.000 1.001 53 S HN 0.657 nan 8.310 nan 0.000 0.480 54 E N 2.282 122.545 120.200 0.105 0.000 2.210 54 E HA 0.662 5.016 4.350 0.006 0.000 0.266 54 E C -0.848 175.813 176.600 0.102 0.000 0.883 54 E CA -0.672 55.781 56.400 0.088 0.000 0.761 54 E CB 1.995 31.737 29.700 0.069 0.000 1.156 54 E HN 0.692 nan 8.360 nan 0.000 0.412 55 S N 0.455 116.215 115.700 0.100 0.000 2.661 55 S HA 0.271 4.745 4.470 0.006 0.000 0.268 55 S C 0.510 175.173 174.600 0.106 0.000 1.162 55 S CA -0.683 57.587 58.200 0.116 0.000 0.817 55 S CB 1.279 64.583 63.200 0.173 0.000 1.141 55 S HN 0.299 nan 8.310 nan 0.000 0.477 56 T N 0.911 115.537 114.554 0.120 0.000 2.857 56 T HA 0.033 4.387 4.350 0.006 0.000 0.266 56 T C 1.374 176.158 174.700 0.141 0.000 1.048 56 T CA 1.584 63.748 62.100 0.106 0.000 1.139 56 T CB -0.611 68.317 68.868 0.100 0.000 0.874 56 T HN 0.514 nan 8.240 nan 0.000 0.455 57 F N 2.070 122.042 119.950 0.037 0.000 2.069 57 F HA 0.153 4.683 4.527 0.004 0.000 0.298 57 F C 0.749 176.571 175.800 0.037 0.000 1.113 57 F CA 0.923 58.947 58.000 0.040 0.000 1.214 57 F CB 0.110 39.143 39.000 0.056 0.000 0.978 57 F HN -0.025 nan 8.300 nan 0.000 0.474 58 K N -0.329 119.965 120.400 -0.178 0.000 2.639 58 K HA 0.187 4.511 4.320 0.006 0.000 0.279 58 K C -1.907 174.657 176.600 -0.059 0.000 0.976 58 K CA -0.749 55.369 56.287 -0.281 0.000 0.861 58 K CB 0.730 32.846 32.500 -0.641 0.000 1.436 58 K HN -0.058 nan 8.250 nan 0.000 0.400 59 N N 1.738 120.409 118.700 -0.049 0.000 2.400 59 N HA 0.369 5.112 4.740 0.006 0.000 0.288 59 N C -1.051 174.462 175.510 0.005 0.000 1.024 59 N CA -0.255 52.798 53.050 0.005 0.000 0.894 59 N CB 1.938 40.429 38.487 0.006 0.000 1.173 59 N HN 0.705 nan 8.380 nan 0.000 0.487 60 T N -1.855 112.721 114.554 0.037 0.000 2.901 60 T HA 0.639 4.993 4.350 0.006 0.000 0.293 60 T C -0.727 174.006 174.700 0.055 0.000 1.084 60 T CA -0.878 61.247 62.100 0.042 0.000 1.008 60 T CB 2.629 71.531 68.868 0.056 0.000 1.170 60 T HN 0.445 nan 8.240 nan 0.000 0.509 61 E N 1.191 121.428 120.200 0.061 0.000 2.349 61 E HA 0.459 4.813 4.350 0.006 0.000 0.290 61 E C -1.503 175.151 176.600 0.091 0.000 0.901 61 E CA -0.864 55.578 56.400 0.069 0.000 0.800 61 E CB 1.299 31.026 29.700 0.046 0.000 1.303 61 E HN 0.862 nan 8.360 nan 0.000 0.397 62 I N 0.553 121.201 120.570 0.129 0.000 2.465 62 I HA 0.650 4.824 4.170 0.006 0.000 0.291 62 I C -0.708 175.503 176.117 0.156 0.000 1.014 62 I CA -0.620 60.787 61.300 0.177 0.000 1.093 62 I CB 2.218 40.393 38.000 0.292 0.000 1.267 62 I HN 0.162 nan 8.210 nan 0.000 0.431 63 S N 5.788 121.510 115.700 0.037 0.000 2.472 63 S HA 0.864 5.337 4.470 0.006 0.000 0.303 63 S C -0.744 173.724 174.600 -0.219 0.000 1.099 63 S CA -0.500 57.628 58.200 -0.120 0.000 1.077 63 S CB 1.206 64.337 63.200 -0.115 0.000 1.031 63 S HN 0.636 nan 8.310 nan 0.000 0.487 64 F N -0.159 119.534 119.950 -0.427 0.000 2.745 64 F HA 0.708 5.238 4.527 0.006 0.000 0.316 64 F C -1.301 174.321 175.800 -0.296 0.000 1.155 64 F CA -1.368 56.280 58.000 -0.587 0.000 0.937 64 F CB 1.065 39.401 39.000 -1.105 0.000 1.361 64 F HN 0.212 nan 8.300 nan 0.000 0.472 65 K N 1.563 121.936 120.400 -0.044 0.000 2.292 65 K HA 0.528 4.851 4.320 0.006 0.000 0.257 65 K C -1.410 175.277 176.600 0.145 0.000 0.940 65 K CA -1.036 55.237 56.287 -0.023 0.000 0.811 65 K CB 2.289 34.779 32.500 -0.016 0.000 1.120 65 K HN 0.509 nan 8.250 nan 0.000 0.428 66 L N 1.984 123.283 121.223 0.127 0.000 2.578 66 L HA -0.037 4.307 4.340 0.006 0.000 0.279 66 L C 1.446 178.389 176.870 0.121 0.000 1.227 66 L CA 1.892 56.831 54.840 0.164 0.000 0.900 66 L CB -0.243 41.873 42.059 0.095 0.000 1.144 66 L HN 1.038 nan 8.230 nan 0.000 0.496 67 G N 2.666 111.541 108.800 0.125 0.000 2.189 67 G HA2 -0.220 3.743 3.960 0.006 0.000 0.267 67 G HA3 -0.220 3.743 3.960 0.006 0.000 0.267 67 G C 0.132 175.094 174.900 0.103 0.000 0.975 67 G CA 0.204 45.360 45.100 0.092 0.000 0.644 67 G HN 0.555 nan 8.290 nan 0.000 0.537 68 V N 1.110 121.109 119.914 0.142 0.000 2.370 68 V HA 0.470 4.593 4.120 0.006 0.000 0.283 68 V C 0.646 176.885 176.094 0.242 0.000 1.023 68 V CA -0.776 61.612 62.300 0.146 0.000 0.857 68 V CB 1.741 33.634 31.823 0.117 0.000 0.985 68 V HN 0.447 nan 8.190 nan 0.000 0.443 69 E N 4.310 124.619 120.200 0.181 0.000 2.413 69 E HA 0.291 4.645 4.350 0.006 0.000 0.263 69 E C -1.094 175.677 176.600 0.285 0.000 1.015 69 E CA -0.101 56.402 56.400 0.171 0.000 0.916 69 E CB 0.561 30.299 29.700 0.063 0.000 0.947 69 E HN 0.571 nan 8.360 nan 0.000 0.440 70 F N 0.948 120.908 119.950 0.017 0.000 2.662 70 F HA 0.464 4.995 4.527 0.006 0.000 0.312 70 F C -0.999 174.810 175.800 0.014 0.000 1.113 70 F CA -1.410 56.605 58.000 0.026 0.000 0.951 70 F CB 0.935 39.965 39.000 0.051 0.000 1.344 70 F HN 0.139 nan 8.300 nan 0.000 0.462 71 D N 1.534 122.000 120.400 0.109 0.000 2.210 71 D HA 0.274 4.918 4.640 0.006 0.000 0.249 71 D C -1.029 175.288 176.300 0.029 0.000 1.078 71 D CA 0.091 54.090 54.000 -0.002 0.000 0.875 71 D CB 2.005 42.832 40.800 0.045 0.000 1.175 71 D HN 0.740 nan 8.370 nan 0.000 0.440 72 E N 1.989 122.142 120.200 -0.078 0.000 2.314 72 E HA 0.304 4.658 4.350 0.006 0.000 0.272 72 E C -1.230 175.341 176.600 -0.049 0.000 0.884 72 E CA -0.702 55.679 56.400 -0.031 0.000 0.753 72 E CB 1.688 31.314 29.700 -0.123 0.000 1.213 72 E HN 0.218 nan 8.360 nan 0.000 0.432 73 I N 4.351 124.912 120.570 -0.015 0.000 2.371 73 I HA 0.116 4.289 4.170 0.006 0.000 0.282 73 I C 0.816 176.909 176.117 -0.040 0.000 1.031 73 I CA -0.340 60.938 61.300 -0.037 0.000 1.180 73 I CB 0.510 38.501 38.000 -0.016 0.000 1.336 73 I HN 0.586 nan 8.210 nan 0.000 0.467 74 T N 2.225 116.730 114.554 -0.082 0.000 2.802 74 T HA 0.327 4.681 4.350 0.006 0.000 0.305 74 T C 1.491 176.179 174.700 -0.021 0.000 1.053 74 T CA 0.049 62.112 62.100 -0.062 0.000 1.058 74 T CB 1.391 70.179 68.868 -0.134 0.000 0.988 74 T HN 0.582 nan 8.240 nan 0.000 0.539 75 A N 1.399 124.244 122.820 0.041 0.000 1.940 75 A HA -0.105 4.219 4.320 0.006 0.000 0.219 75 A C 1.950 179.594 177.584 0.099 0.000 1.176 75 A CA 1.692 53.775 52.037 0.076 0.000 0.631 75 A CB -0.907 18.240 19.000 0.245 0.000 0.814 75 A HN 1.004 nan 8.150 nan 0.000 0.446 76 D N -1.125 119.346 120.400 0.118 0.000 2.323 76 D HA 0.040 4.684 4.640 0.006 0.000 0.239 76 D C -0.613 175.687 176.300 -0.000 0.000 1.129 76 D CA 0.686 54.748 54.000 0.103 0.000 0.865 76 D CB -0.719 40.107 40.800 0.043 0.000 0.913 76 D HN 0.426 nan 8.370 nan 0.000 0.517 77 D N -0.121 120.260 120.400 -0.032 0.000 2.775 77 D HA -0.143 4.500 4.640 0.006 0.000 0.235 77 D C -0.551 175.695 176.300 -0.089 0.000 1.120 77 D CA 0.458 54.426 54.000 -0.053 0.000 0.708 77 D CB -0.871 39.912 40.800 -0.028 0.000 1.084 77 D HN 0.345 nan 8.370 nan 0.000 0.434 78 R N 0.913 121.314 120.500 -0.165 0.000 2.407 78 R HA 0.370 4.713 4.340 0.006 0.000 0.303 78 R C 0.188 176.372 176.300 -0.194 0.000 0.981 78 R CA -0.776 55.171 56.100 -0.255 0.000 0.905 78 R CB 1.366 31.317 30.300 -0.583 0.000 1.099 78 R HN -0.051 nan 8.270 nan 0.000 0.459 79 K N 4.143 124.476 120.400 -0.112 0.000 2.250 79 K HA 0.194 4.517 4.320 0.006 0.000 0.280 79 K C -0.505 176.071 176.600 -0.040 0.000 1.098 79 K CA -0.349 55.903 56.287 -0.058 0.000 0.916 79 K CB 0.543 33.038 32.500 -0.008 0.000 1.209 79 K HN 0.457 nan 8.250 nan 0.000 0.461 80 V N 0.785 120.646 119.914 -0.089 0.000 3.019 80 V HA 0.612 4.735 4.120 0.006 0.000 0.317 80 V C -1.001 175.041 176.094 -0.087 0.000 1.094 80 V CA -1.156 61.117 62.300 -0.044 0.000 1.000 80 V CB 1.679 33.421 31.823 -0.135 0.000 1.060 80 V HN 0.460 nan 8.190 nan 0.000 0.443 81 K N 1.767 122.130 120.400 -0.062 0.000 2.293 81 K HA 0.693 5.017 4.320 0.006 0.000 0.267 81 K C -0.358 176.098 176.600 -0.240 0.000 1.010 81 K CA 0.141 56.343 56.287 -0.141 0.000 0.875 81 K CB 1.508 33.973 32.500 -0.058 0.000 1.106 81 K HN 0.888 nan 8.250 nan 0.000 0.450 82 S N 1.956 117.335 115.700 -0.535 0.000 2.638 82 S HA 0.688 5.162 4.470 0.006 0.000 0.298 82 S C -0.990 173.311 174.600 -0.499 0.000 1.111 82 S CA -0.755 57.055 58.200 -0.649 0.000 1.027 82 S CB 0.986 63.527 63.200 -1.098 0.000 1.064 82 S HN 0.511 nan 8.310 nan 0.000 0.525 83 I N 1.826 122.257 120.570 -0.231 0.000 2.627 83 I HA 0.494 4.667 4.170 0.006 0.000 0.288 83 I C -1.877 174.229 176.117 -0.019 0.000 1.202 83 I CA -0.251 61.035 61.300 -0.023 0.000 1.050 83 I CB 0.860 38.852 38.000 -0.013 0.000 1.264 83 I HN 0.606 nan 8.210 nan 0.000 0.429 84 I N 7.155 127.743 120.570 0.030 0.000 2.406 84 I HA 0.523 4.697 4.170 0.006 0.000 0.290 84 I C -0.251 175.880 176.117 0.023 0.000 0.999 84 I CA -0.437 60.828 61.300 -0.059 0.000 1.124 84 I CB 2.064 39.886 38.000 -0.298 0.000 1.289 84 I HN 0.670 nan 8.210 nan 0.000 0.441 85 T N 3.444 117.997 114.554 -0.002 0.000 2.908 85 T HA 0.527 4.881 4.350 0.006 0.000 0.290 85 T C -0.671 174.028 174.700 -0.002 0.000 1.034 85 T CA -0.801 61.309 62.100 0.017 0.000 1.010 85 T CB 2.183 71.060 68.868 0.014 0.000 1.068 85 T HN 0.259 nan 8.240 nan 0.000 0.481 86 L N 2.719 123.952 121.223 0.017 0.000 2.315 86 L HA 0.459 4.803 4.340 0.006 0.000 0.278 86 L C -0.612 176.274 176.870 0.027 0.000 1.088 86 L CA -0.087 54.764 54.840 0.019 0.000 0.899 86 L CB -0.322 41.763 42.059 0.044 0.000 1.277 86 L HN 0.743 nan 8.230 nan 0.000 0.431 87 D N 3.577 123.989 120.400 0.019 0.000 2.303 87 D HA 0.431 5.074 4.640 0.006 0.000 0.236 87 D C 0.941 177.261 176.300 0.033 0.000 1.068 87 D CA 0.380 54.393 54.000 0.022 0.000 0.830 87 D CB 1.571 42.376 40.800 0.009 0.000 1.109 87 D HN 0.730 nan 8.370 nan 0.000 0.496 88 G N 2.940 111.761 108.800 0.035 0.000 2.341 88 G HA2 -0.163 3.800 3.960 0.006 0.000 0.292 88 G HA3 -0.163 3.800 3.960 0.006 0.000 0.292 88 G C 1.070 176.004 174.900 0.058 0.000 1.021 88 G CA 0.715 45.838 45.100 0.038 0.000 0.905 88 G HN 1.406 nan 8.290 nan 0.000 0.508 89 G N -2.485 106.362 108.800 0.078 0.000 2.162 89 G HA2 0.196 4.159 3.960 0.006 0.000 0.260 89 G HA3 0.196 4.159 3.960 0.006 0.000 0.260 89 G C 0.547 175.580 174.900 0.221 0.000 0.976 89 G CA 1.288 46.462 45.100 0.123 0.000 0.655 89 G HN 2.382 nan 8.290 nan 0.000 0.533 90 A N -0.098 122.819 122.820 0.161 0.000 2.355 90 A HA 0.797 5.120 4.320 0.006 0.000 0.317 90 A C 0.125 177.693 177.584 -0.026 0.000 1.094 90 A CA -0.661 51.477 52.037 0.168 0.000 0.764 90 A CB 1.099 20.157 19.000 0.097 0.000 1.230 90 A HN 0.702 nan 8.150 nan 0.000 0.448 91 L N 2.606 123.661 121.223 -0.280 0.000 2.433 91 L HA 0.268 4.611 4.340 0.006 0.000 0.275 91 L C -0.672 176.087 176.870 -0.186 0.000 1.128 91 L CA -0.246 54.399 54.840 -0.326 0.000 0.875 91 L CB 0.727 42.438 42.059 -0.581 0.000 1.171 91 L HN 0.425 nan 8.230 nan 0.000 0.463 92 V N 4.491 124.339 119.914 -0.111 0.000 2.357 92 V HA 0.265 4.388 4.120 0.006 0.000 0.284 92 V C -0.005 176.038 176.094 -0.084 0.000 1.018 92 V CA -0.537 61.715 62.300 -0.079 0.000 0.841 92 V CB 1.544 33.343 31.823 -0.041 0.000 0.991 92 V HN 0.736 nan 8.190 nan 0.000 0.437 93 Q N 3.934 123.677 119.800 -0.094 0.000 2.293 93 Q HA 0.687 5.031 4.340 0.006 0.000 0.261 93 Q C -1.635 174.329 176.000 -0.059 0.000 0.960 93 Q CA -0.452 55.290 55.803 -0.102 0.000 0.882 93 Q CB 2.097 30.753 28.738 -0.138 0.000 1.275 93 Q HN 0.580 nan 8.270 nan 0.000 0.445 94 V N 4.265 124.145 119.914 -0.057 0.000 2.495 94 V HA 0.347 4.471 4.120 0.006 0.000 0.298 94 V C -0.757 175.318 176.094 -0.032 0.000 1.031 94 V CA -0.690 61.599 62.300 -0.018 0.000 0.871 94 V CB 1.773 33.590 31.823 -0.009 0.000 0.988 94 V HN 0.822 nan 8.190 nan 0.000 0.432 95 Q N 3.537 123.362 119.800 0.041 0.000 2.333 95 Q HA 0.581 4.925 4.340 0.006 0.000 0.268 95 Q C -1.185 174.965 176.000 0.251 0.000 1.007 95 Q CA -0.772 55.073 55.803 0.070 0.000 0.810 95 Q CB 2.532 31.294 28.738 0.039 0.000 1.264 95 Q HN 0.558 nan 8.270 nan 0.000 0.452 96 K N 2.344 122.859 120.400 0.192 0.000 2.221 96 K HA 0.665 4.989 4.320 0.006 0.000 0.258 96 K C -1.452 175.346 176.600 0.330 0.000 0.944 96 K CA -0.503 55.903 56.287 0.197 0.000 0.823 96 K CB 1.273 33.801 32.500 0.047 0.000 1.113 96 K HN 0.598 nan 8.250 nan 0.000 0.431 97 W N 1.191 122.462 121.300 -0.048 0.000 3.818 97 W HA 0.327 4.990 4.660 0.006 0.000 0.283 97 W C -1.507 174.992 176.519 -0.034 0.000 1.265 97 W CA -0.790 56.530 57.345 -0.043 0.000 1.226 97 W CB 0.698 30.132 29.460 -0.045 0.000 1.281 97 W HN 0.526 nan 8.180 nan 0.000 0.539 98 D N 3.115 123.447 120.400 -0.113 0.000 2.686 98 D HA -0.130 4.514 4.640 0.006 0.000 0.235 98 D C 1.537 177.656 176.300 -0.303 0.000 1.160 98 D CA 2.873 56.756 54.000 -0.194 0.000 0.645 98 D CB -1.165 39.541 40.800 -0.156 0.000 1.039 98 D HN 1.725 nan 8.370 nan 0.000 0.423 99 G N -0.856 107.800 108.800 -0.240 0.000 2.257 99 G HA2 -0.413 3.551 3.960 0.006 0.000 0.267 99 G HA3 -0.413 3.551 3.960 0.006 0.000 0.267 99 G C 0.563 175.273 174.900 -0.316 0.000 0.984 99 G CA 1.170 46.136 45.100 -0.223 0.000 0.626 99 G HN 0.542 nan 8.290 nan 0.000 0.540 100 K N -0.008 120.052 120.400 -0.567 0.000 2.109 100 K HA 0.709 5.032 4.320 0.006 0.000 0.243 100 K C -0.112 176.091 176.600 -0.661 0.000 1.006 100 K CA 0.071 55.928 56.287 -0.716 0.000 0.917 100 K CB 1.652 33.465 32.500 -1.145 0.000 1.081 100 K HN 0.193 nan 8.250 nan 0.000 0.468 101 S N -0.154 115.290 115.700 -0.428 0.000 2.535 101 S HA 0.377 4.850 4.470 0.006 0.000 0.272 101 S C -1.656 173.016 174.600 0.120 0.000 1.149 101 S CA -0.586 57.567 58.200 -0.079 0.000 0.888 101 S CB 1.855 65.029 63.200 -0.042 0.000 1.110 101 S HN 0.539 nan 8.310 nan 0.000 0.463 102 T N 2.144 116.880 114.554 0.304 0.000 2.912 102 T HA 0.703 5.057 4.350 0.006 0.000 0.299 102 T C -1.321 173.491 174.700 0.187 0.000 1.052 102 T CA -0.201 62.075 62.100 0.294 0.000 0.996 102 T CB 1.636 70.761 68.868 0.428 0.000 1.070 102 T HN 0.573 nan 8.240 nan 0.000 0.465 103 T N 4.740 119.378 114.554 0.140 0.000 2.792 103 T HA 0.594 4.948 4.350 0.006 0.000 0.280 103 T C -0.350 174.365 174.700 0.025 0.000 0.990 103 T CA -0.476 61.660 62.100 0.061 0.000 0.960 103 T CB 0.490 69.379 68.868 0.034 0.000 0.939 103 T HN 0.520 nan 8.240 nan 0.000 0.439 104 I N 3.249 123.814 120.570 -0.010 0.000 2.405 104 I HA 0.367 4.541 4.170 0.006 0.000 0.280 104 I C 0.128 176.200 176.117 -0.075 0.000 1.027 104 I CA -0.733 60.536 61.300 -0.052 0.000 1.161 104 I CB 1.189 39.165 38.000 -0.040 0.000 1.300 104 I HN 0.320 nan 8.210 nan 0.000 0.463 105 K N 7.084 127.439 120.400 -0.074 0.000 2.234 105 K HA 0.484 4.807 4.320 0.006 0.000 0.277 105 K C -0.532 176.020 176.600 -0.081 0.000 1.038 105 K CA -0.602 55.642 56.287 -0.071 0.000 0.888 105 K CB 0.906 33.380 32.500 -0.043 0.000 1.091 105 K HN 0.535 nan 8.250 nan 0.000 0.467 106 R N 4.375 124.813 120.500 -0.105 0.000 2.288 106 R HA 0.205 4.548 4.340 0.006 0.000 0.326 106 R C -0.796 175.552 176.300 0.081 0.000 0.959 106 R CA -0.661 55.384 56.100 -0.092 0.000 0.834 106 R CB 1.322 31.494 30.300 -0.213 0.000 1.157 106 R HN 0.624 nan 8.270 nan 0.000 0.470 107 K N 1.679 122.153 120.400 0.122 0.000 2.395 107 K HA 0.532 4.856 4.320 0.006 0.000 0.247 107 K C -0.531 176.091 176.600 0.035 0.000 0.973 107 K CA -1.221 55.181 56.287 0.191 0.000 0.828 107 K CB 1.915 34.464 32.500 0.082 0.000 1.272 107 K HN 0.059 nan 8.250 nan 0.000 0.439 108 R N 1.242 121.690 120.500 -0.088 0.000 2.368 108 R HA 0.251 4.595 4.340 0.006 0.000 0.302 108 R C -1.221 175.022 176.300 -0.095 0.000 1.002 108 R CA -0.497 55.481 56.100 -0.203 0.000 0.929 108 R CB 0.778 30.859 30.300 -0.365 0.000 1.073 108 R HN 0.944 nan 8.270 nan 0.000 0.464 109 D N 1.068 121.427 120.400 -0.068 0.000 2.328 109 D HA 0.368 5.011 4.640 0.006 0.000 0.243 109 D C 0.558 176.852 176.300 -0.010 0.000 1.324 109 D CA 0.492 54.475 54.000 -0.029 0.000 0.966 109 D CB 0.491 41.281 40.800 -0.017 0.000 1.324 109 D HN 0.670 nan 8.370 nan 0.000 0.549 110 G N 3.742 112.538 108.800 -0.007 0.000 2.536 110 G HA2 -0.334 3.630 3.960 0.006 0.000 0.280 110 G HA3 -0.334 3.630 3.960 0.006 0.000 0.280 110 G C 0.750 175.672 174.900 0.036 0.000 1.152 110 G CA 0.360 45.466 45.100 0.011 0.000 0.970 110 G HN 0.625 nan 8.290 nan 0.000 0.549 111 D N 1.663 122.097 120.400 0.058 0.000 2.340 111 D HA 0.087 4.731 4.640 0.006 0.000 0.220 111 D C 0.936 177.350 176.300 0.190 0.000 1.039 111 D CA 1.260 55.322 54.000 0.104 0.000 0.866 111 D CB -0.060 40.784 40.800 0.073 0.000 0.913 111 D HN 0.902 nan 8.370 nan 0.000 0.523 112 K N -0.075 120.406 120.400 0.136 0.000 2.352 112 K HA 0.583 4.907 4.320 0.006 0.000 0.240 112 K C -1.035 175.549 176.600 -0.026 0.000 1.017 112 K CA -1.098 55.277 56.287 0.146 0.000 0.851 112 K CB 2.341 34.899 32.500 0.098 0.000 1.261 112 K HN -0.032 nan 8.250 nan 0.000 0.451 113 L N 2.141 123.283 121.223 -0.135 0.000 2.316 113 L HA 0.345 4.689 4.340 0.006 0.000 0.280 113 L C -1.315 175.487 176.870 -0.113 0.000 1.006 113 L CA -1.044 53.585 54.840 -0.352 0.000 0.836 113 L CB 1.638 43.138 42.059 -0.932 0.000 1.221 113 L HN 0.454 nan 8.230 nan 0.000 0.418 114 V N 5.540 125.409 119.914 -0.074 0.000 2.481 114 V HA 0.355 4.478 4.120 0.006 0.000 0.286 114 V C -0.113 175.959 176.094 -0.037 0.000 1.042 114 V CA -0.481 61.809 62.300 -0.018 0.000 0.928 114 V CB 1.776 33.591 31.823 -0.013 0.000 0.986 114 V HN 0.466 nan 8.190 nan 0.000 0.462 115 V N 4.857 124.762 119.914 -0.015 0.000 2.376 115 V HA 0.402 4.525 4.120 0.006 0.000 0.287 115 V C -0.190 175.868 176.094 -0.060 0.000 1.015 115 V CA -0.647 61.619 62.300 -0.056 0.000 0.834 115 V CB 1.384 33.168 31.823 -0.065 0.000 1.001 115 V HN 0.920 nan 8.190 nan 0.000 0.428 116 E N 3.653 123.807 120.200 -0.077 0.000 2.113 116 E HA 0.442 4.796 4.350 0.006 0.000 0.273 116 E C -1.123 175.386 176.600 -0.152 0.000 0.924 116 E CA -0.497 55.846 56.400 -0.095 0.000 0.764 116 E CB 1.604 31.268 29.700 -0.060 0.000 1.104 116 E HN 0.664 nan 8.360 nan 0.000 0.406 117 C N 3.581 122.711 119.300 -0.283 0.000 2.264 117 C HA 0.522 4.986 4.460 0.006 0.000 0.324 117 C C 0.316 175.022 174.990 -0.473 0.000 1.267 117 C CA -0.980 57.730 59.018 -0.512 0.000 1.618 117 C CB -0.450 26.633 27.740 -1.095 0.000 2.278 117 C HN 0.565 nan 8.230 nan 0.000 0.499 118 V N 2.291 122.140 119.914 -0.109 0.000 2.715 118 V HA 0.807 4.931 4.120 0.006 0.000 0.310 118 V C -0.664 175.606 176.094 0.293 0.000 1.054 118 V CA -0.625 61.728 62.300 0.088 0.000 0.928 118 V CB 1.937 33.788 31.823 0.048 0.000 1.007 118 V HN 0.848 nan 8.190 nan 0.000 0.437 119 M N 4.072 123.848 119.600 0.293 0.000 2.272 119 M HA 0.427 4.911 4.480 0.006 0.000 0.240 119 M C -0.921 175.452 176.300 0.122 0.000 0.991 119 M CA -0.389 55.045 55.300 0.224 0.000 1.008 119 M CB 1.805 34.543 32.600 0.229 0.000 2.221 119 M HN 0.974 nan 8.290 nan 0.000 0.469 120 K N 1.652 122.094 120.400 0.070 0.000 3.257 120 K HA -0.201 4.123 4.320 0.006 0.000 0.270 120 K C 0.787 177.412 176.600 0.043 0.000 0.984 120 K CA 1.174 57.483 56.287 0.037 0.000 0.739 120 K CB -2.020 30.490 32.500 0.016 0.000 1.351 120 K HN 1.271 nan 8.250 nan 0.000 0.463 121 G N -1.771 107.058 108.800 0.048 0.000 2.347 121 G HA2 -0.377 3.587 3.960 0.006 0.000 0.247 121 G HA3 -0.377 3.587 3.960 0.006 0.000 0.247 121 G C 0.265 175.198 174.900 0.056 0.000 1.037 121 G CA 0.133 45.258 45.100 0.042 0.000 0.622 121 G HN 0.361 nan 8.290 nan 0.000 0.521 122 V N 2.344 122.307 119.914 0.081 0.000 2.508 122 V HA 0.532 4.656 4.120 0.006 0.000 0.281 122 V C 0.584 176.755 176.094 0.129 0.000 1.041 122 V CA 0.858 63.221 62.300 0.104 0.000 1.016 122 V CB 1.311 33.209 31.823 0.124 0.000 0.984 122 V HN 0.374 nan 8.190 nan 0.000 0.478 123 T N 3.891 118.495 114.554 0.083 0.000 2.841 123 T HA 0.437 4.791 4.350 0.006 0.000 0.283 123 T C -0.366 174.348 174.700 0.023 0.000 1.000 123 T CA -0.425 61.695 62.100 0.033 0.000 0.977 123 T CB 1.638 70.513 68.868 0.012 0.000 0.979 123 T HN 0.646 nan 8.240 nan 0.000 0.446 124 S N 1.836 117.503 115.700 -0.055 0.000 2.519 124 S HA 0.633 5.107 4.470 0.006 0.000 0.309 124 S C -0.678 173.893 174.600 -0.049 0.000 1.100 124 S CA -0.518 57.676 58.200 -0.010 0.000 1.059 124 S CB 0.786 64.012 63.200 0.044 0.000 1.008 124 S HN 0.639 nan 8.310 nan 0.000 0.478 125 T N 5.745 120.292 114.554 -0.011 0.000 2.786 125 T HA 0.494 4.848 4.350 0.006 0.000 0.283 125 T C -0.628 174.055 174.700 -0.028 0.000 0.992 125 T CA -0.630 61.456 62.100 -0.024 0.000 0.954 125 T CB 0.664 69.525 68.868 -0.013 0.000 0.934 125 T HN 0.578 nan 8.240 nan 0.000 0.440 126 R N 2.337 122.821 120.500 -0.026 0.000 2.409 126 R HA 0.590 4.933 4.340 0.006 0.000 0.313 126 R C -1.075 175.259 176.300 0.057 0.000 0.953 126 R CA -0.798 55.282 56.100 -0.034 0.000 0.849 126 R CB 1.827 32.097 30.300 -0.049 0.000 1.171 126 R HN 0.343 nan 8.270 nan 0.000 0.458 127 V N 4.313 124.218 119.914 -0.016 0.000 2.439 127 V HA 0.305 4.429 4.120 0.006 0.000 0.282 127 V C -0.702 175.394 176.094 0.004 0.000 1.039 127 V CA -0.483 61.840 62.300 0.039 0.000 0.913 127 V CB 0.643 32.468 31.823 0.004 0.000 0.983 127 V HN 0.547 nan 8.190 nan 0.000 0.460 128 Y N 2.480 122.774 120.300 -0.010 0.000 2.429 128 Y HA 0.572 5.126 4.550 0.006 0.000 0.342 128 Y C 0.248 176.272 175.900 0.207 0.000 1.004 128 Y CA -0.844 57.304 58.100 0.081 0.000 1.075 128 Y CB 1.767 40.265 38.460 0.063 0.000 1.214 128 Y HN 0.641 nan 8.280 nan 0.000 0.455 129 E N 2.842 123.282 120.200 0.400 0.000 2.222 129 E HA 0.353 4.707 4.350 0.006 0.000 0.267 129 E C -0.869 175.947 176.600 0.360 0.000 0.884 129 E CA -1.120 55.496 56.400 0.361 0.000 0.764 129 E CB 1.355 31.148 29.700 0.156 0.000 1.169 129 E HN 0.674 nan 8.360 nan 0.000 0.413 130 R N 2.533 123.135 120.500 0.171 0.000 2.538 130 R HA 0.180 4.524 4.340 0.006 0.000 0.282 130 R C -0.279 175.930 176.300 -0.152 0.000 1.009 130 R CA 0.330 56.233 56.100 -0.328 0.000 1.063 130 R CB 0.479 30.392 30.300 -0.645 0.000 0.945 130 R HN 0.548 nan 8.270 nan 0.000 0.414 131 A N 0.000 122.726 122.820 -0.157 0.000 2.254 131 A HA 0.000 4.324 4.320 0.006 0.000 0.244 131 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 131 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486