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 3nfw_1_C DATA FIRST_RESID 2 DATA SEQUENCE TAEAIDQRTF RRVLGQFCTG VTIITTVHEG NPVGFACQSF AALSLDPPLV DATA SEQUENCE LFCPTKVSRS WKAIEASGRF CVNILHEKQQ HVSARFGSRE PDKFAGIDWR DATA SEQUENCE PSDLGSPIID GSLAHIDCTV HDVHDGGDHF VVFGKVHGLS EVPERKPRPL DATA SEQUENCE LFYRGEYTGI EPEKNTPAQW RDDLEAFLTA T 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.001 0.000 1.109 2 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 2 T CB 0.000 68.868 68.868 0.001 0.000 0.612 3 A N 1.619 124.439 122.820 0.000 0.000 1.930 3 A HA 0.172 4.492 4.320 0.001 0.000 0.217 3 A C 2.249 179.833 177.584 0.001 0.000 1.175 3 A CA 2.571 54.609 52.037 0.002 0.000 0.627 3 A CB -1.065 17.936 19.000 0.001 0.000 0.815 3 A HN 0.677 nan 8.150 nan 0.000 0.443 4 E N -0.235 119.962 120.200 -0.004 0.000 2.051 4 E HA -0.005 4.346 4.350 0.001 0.000 0.192 4 E C 2.298 178.894 176.600 -0.007 0.000 0.991 4 E CA 2.025 58.420 56.400 -0.009 0.000 0.799 4 E CB -1.177 28.514 29.700 -0.016 0.000 0.748 4 E HN 1.007 nan 8.360 nan 0.000 0.449 5 A N 0.276 123.094 122.820 -0.004 0.000 1.933 5 A HA 0.047 4.368 4.320 0.001 0.000 0.218 5 A C 2.492 180.082 177.584 0.010 0.000 1.175 5 A CA 1.501 53.538 52.037 0.001 0.000 0.628 5 A CB -0.352 18.649 19.000 0.001 0.000 0.814 5 A HN 0.511 nan 8.150 nan 0.000 0.444 6 I N -0.025 120.552 120.570 0.011 0.000 2.286 6 I HA -0.169 4.002 4.170 0.001 0.000 0.245 6 I C 2.766 178.900 176.117 0.028 0.000 1.104 6 I CA 1.344 62.655 61.300 0.017 0.000 1.397 6 I CB -0.778 37.229 38.000 0.013 0.000 1.072 6 I HN 0.507 nan 8.210 nan 0.000 0.417 7 D N 0.297 120.712 120.400 0.026 0.000 2.123 7 D HA -0.253 4.388 4.640 0.001 0.000 0.196 7 D C 2.066 178.406 176.300 0.066 0.000 0.992 7 D CA 1.600 55.624 54.000 0.040 0.000 0.833 7 D CB -0.600 40.214 40.800 0.024 0.000 0.954 7 D HN 0.522 nan 8.370 nan 0.000 0.455 8 Q N -1.206 118.616 119.800 0.038 0.000 2.172 8 Q HA -0.036 4.304 4.340 0.001 0.000 0.200 8 Q C 2.478 178.536 176.000 0.097 0.000 0.964 8 Q CA 0.891 56.717 55.803 0.038 0.000 0.855 8 Q CB -0.011 28.716 28.738 -0.019 0.000 0.918 8 Q HN 0.494 nan 8.270 nan 0.000 0.444 9 R N 0.194 120.735 120.500 0.070 0.000 2.081 9 R HA -0.126 4.214 4.340 0.001 0.000 0.235 9 R C 1.892 178.240 176.300 0.080 0.000 1.131 9 R CA 1.768 57.908 56.100 0.067 0.000 0.960 9 R CB -0.109 30.214 30.300 0.038 0.000 0.856 9 R HN 0.176 nan 8.270 nan 0.000 0.436 10 T N 0.666 115.268 114.554 0.080 0.000 2.746 10 T HA -0.166 4.184 4.350 0.001 0.000 0.267 10 T C 1.339 176.094 174.700 0.093 0.000 1.039 10 T CA 1.500 63.639 62.100 0.066 0.000 1.142 10 T CB -0.383 68.517 68.868 0.054 0.000 0.866 10 T HN 0.293 nan 8.240 nan 0.000 0.444 11 F N 2.292 122.239 119.950 -0.005 0.000 2.069 11 F HA -0.185 4.342 4.527 0.001 0.000 0.298 11 F C 2.535 178.335 175.800 0.001 0.000 1.113 11 F CA 1.422 59.419 58.000 -0.005 0.000 1.214 11 F CB -0.067 38.929 39.000 -0.007 0.000 0.978 11 F HN -0.057 nan 8.300 nan 0.000 0.474 12 R N 0.049 120.730 120.500 0.303 0.000 2.091 12 R HA -0.165 4.176 4.340 0.001 0.000 0.238 12 R C 2.326 178.650 176.300 0.040 0.000 1.136 12 R CA 1.841 58.052 56.100 0.184 0.000 0.959 12 R CB -0.505 29.890 30.300 0.160 0.000 0.856 12 R HN 0.351 nan 8.270 nan 0.000 0.437 13 R N 0.178 120.685 120.500 0.012 0.000 2.070 13 R HA -0.083 4.257 4.340 0.001 0.000 0.233 13 R C 2.397 178.648 176.300 -0.080 0.000 1.137 13 R CA 1.468 57.542 56.100 -0.044 0.000 0.945 13 R CB -0.486 29.793 30.300 -0.035 0.000 0.845 13 R HN 0.051 nan 8.270 nan 0.000 0.430 14 V N 1.377 121.237 119.914 -0.090 0.000 2.307 14 V HA -0.206 3.915 4.120 0.001 0.000 0.245 14 V C 2.274 178.284 176.094 -0.140 0.000 1.045 14 V CA 1.360 63.592 62.300 -0.114 0.000 1.024 14 V CB -0.402 31.347 31.823 -0.123 0.000 0.651 14 V HN 0.290 nan 8.190 nan 0.000 0.449 15 L N 0.884 121.967 121.223 -0.234 0.000 2.201 15 L HA -0.049 4.292 4.340 0.001 0.000 0.212 15 L C 2.545 179.403 176.870 -0.019 0.000 1.105 15 L CA 2.105 56.826 54.840 -0.199 0.000 0.775 15 L CB -1.919 39.908 42.059 -0.387 0.000 0.913 15 L HN 0.480 nan 8.230 nan 0.000 0.440 16 G N -1.203 107.579 108.800 -0.030 0.000 2.535 16 G HA2 -0.226 3.734 3.960 0.001 0.000 0.218 16 G HA3 -0.226 3.734 3.960 0.001 0.000 0.218 16 G C 1.406 176.270 174.900 -0.060 0.000 1.122 16 G CA -0.011 45.072 45.100 -0.028 0.000 0.769 16 G HN 0.371 nan 8.290 nan 0.000 0.549 17 Q N -0.749 119.042 119.800 -0.015 0.000 2.364 17 Q HA 0.005 4.346 4.340 0.001 0.000 0.207 17 Q C 0.190 176.379 176.000 0.316 0.000 0.970 17 Q CA 0.074 55.943 55.803 0.110 0.000 0.888 17 Q CB -0.008 28.781 28.738 0.085 0.000 0.951 17 Q HN 0.521 nan 8.270 nan 0.000 0.469 18 F N 1.314 121.330 119.950 0.108 0.000 2.405 18 F HA 0.111 4.638 4.527 0.000 0.000 0.358 18 F C 0.098 175.998 175.800 0.167 0.000 1.151 18 F CA -1.088 56.978 58.000 0.109 0.000 1.161 18 F CB 0.291 39.316 39.000 0.042 0.000 1.245 18 F HN -0.073 nan 8.300 nan 0.000 0.545 19 C N 5.808 124.976 119.300 -0.220 0.000 2.652 19 C HA 0.642 5.102 4.460 0.001 0.000 0.412 19 C C 0.437 175.233 174.990 -0.323 0.000 1.294 19 C CA 0.449 59.380 59.018 -0.145 0.000 2.127 19 C CB -0.705 26.881 27.740 -0.256 0.000 2.691 19 C HN 0.985 nan 8.230 nan 0.000 0.615 20 T N 2.829 117.356 114.554 -0.045 0.000 2.883 20 T HA 0.679 5.029 4.350 0.001 0.000 0.296 20 T C 0.198 174.941 174.700 0.072 0.000 1.117 20 T CA 0.027 62.132 62.100 0.008 0.000 1.006 20 T CB 1.148 70.103 68.868 0.145 0.000 1.191 20 T HN 1.106 nan 8.240 nan 0.000 0.508 21 G N -0.100 108.740 108.800 0.068 0.000 2.631 21 G HA2 0.523 4.483 3.960 0.001 0.000 0.271 21 G HA3 0.523 4.483 3.960 0.001 0.000 0.271 21 G C -0.884 174.063 174.900 0.078 0.000 1.302 21 G CA -0.563 44.579 45.100 0.069 0.000 1.002 21 G HN 0.962 nan 8.290 nan 0.000 0.519 22 V N -0.107 119.824 119.914 0.028 0.000 2.638 22 V HA 0.613 4.733 4.120 0.001 0.000 0.306 22 V C 0.211 176.231 176.094 -0.123 0.000 1.052 22 V CA -0.411 61.876 62.300 -0.022 0.000 0.885 22 V CB 1.688 33.532 31.823 0.035 0.000 0.999 22 V HN 1.178 nan 8.190 nan 0.000 0.424 23 T N 2.480 116.906 114.554 -0.213 0.000 2.912 23 T HA 0.775 5.126 4.350 0.001 0.000 0.288 23 T C -0.855 173.597 174.700 -0.414 0.000 1.030 23 T CA -0.762 61.136 62.100 -0.336 0.000 1.020 23 T CB 1.846 70.422 68.868 -0.488 0.000 1.056 23 T HN 0.278 nan 8.240 nan 0.000 0.480 24 I N 2.760 123.059 120.570 -0.451 0.000 2.355 24 I HA 0.418 4.588 4.170 0.001 0.000 0.288 24 I C -0.196 175.598 176.117 -0.537 0.000 0.999 24 I CA -1.234 59.704 61.300 -0.604 0.000 1.163 24 I CB 1.114 38.674 38.000 -0.733 0.000 1.316 24 I HN 0.722 nan 8.210 nan 0.000 0.454 25 I N 6.196 126.369 120.570 -0.662 0.000 2.354 25 I HA 0.381 4.551 4.170 0.001 0.000 0.292 25 I C 0.400 176.394 176.117 -0.205 0.000 0.989 25 I CA -0.265 60.745 61.300 -0.484 0.000 1.188 25 I CB 1.911 39.414 38.000 -0.828 0.000 1.342 25 I HN 0.618 nan 8.210 nan 0.000 0.457 26 T N 0.977 115.517 114.554 -0.024 0.000 2.906 26 T HA 0.713 5.063 4.350 0.001 0.000 0.295 26 T C -0.499 174.274 174.700 0.122 0.000 1.075 26 T CA -0.692 61.450 62.100 0.070 0.000 1.005 26 T CB 2.513 71.411 68.868 0.050 0.000 1.136 26 T HN 0.568 nan 8.240 nan 0.000 0.498 27 T N -0.296 114.309 114.554 0.085 0.000 2.731 27 T HA 0.610 4.961 4.350 0.001 0.000 0.300 27 T C -1.769 172.919 174.700 -0.020 0.000 1.283 27 T CA -0.518 61.624 62.100 0.070 0.000 1.005 27 T CB 1.722 70.667 68.868 0.128 0.000 1.420 27 T HN 0.719 nan 8.240 nan 0.000 0.503 28 V N 2.593 122.511 119.914 0.005 0.000 2.448 28 V HA 0.541 4.662 4.120 0.001 0.000 0.295 28 V C -1.020 175.125 176.094 0.085 0.000 1.025 28 V CA -0.584 61.709 62.300 -0.012 0.000 0.859 28 V CB 1.227 33.039 31.823 -0.018 0.000 0.988 28 V HN 0.914 nan 8.190 nan 0.000 0.431 29 H N 3.563 122.610 119.070 -0.038 0.000 2.646 29 H HA 0.552 5.109 4.556 0.001 0.000 0.328 29 H C 0.372 175.687 175.328 -0.021 0.000 0.998 29 H CA 0.532 56.565 56.048 -0.025 0.000 1.225 29 H CB 1.265 31.014 29.762 -0.022 0.000 1.457 29 H HN 0.995 nan 8.280 nan 0.000 0.505 30 E N 2.838 122.837 120.200 -0.336 0.000 2.210 30 E HA -0.123 4.227 4.350 0.001 0.000 0.201 30 E C 1.282 177.812 176.600 -0.116 0.000 1.339 30 E CA 1.426 57.671 56.400 -0.258 0.000 0.699 30 E CB -2.667 26.816 29.700 -0.360 0.000 1.126 30 E HN 1.897 nan 8.360 nan 0.000 0.355 31 G N -0.909 107.855 108.800 -0.060 0.000 2.205 31 G HA2 -0.277 3.683 3.960 0.001 0.000 0.261 31 G HA3 -0.277 3.683 3.960 0.001 0.000 0.261 31 G C 0.220 175.120 174.900 0.001 0.000 0.980 31 G CA 0.485 45.575 45.100 -0.016 0.000 0.632 31 G HN 1.261 nan 8.290 nan 0.000 0.533 32 N N 1.163 119.849 118.700 -0.024 0.000 2.319 32 N HA 0.543 5.284 4.740 0.001 0.000 0.305 32 N C -2.920 172.502 175.510 -0.147 0.000 1.103 32 N CA -1.343 51.680 53.050 -0.045 0.000 0.815 32 N CB 2.623 41.100 38.487 -0.016 0.000 1.288 32 N HN 0.103 nan 8.380 nan 0.000 0.493 33 P HA 0.223 nan 4.420 nan 0.000 0.280 33 P C -0.686 176.383 177.300 -0.384 0.000 1.244 33 P CA -0.187 62.447 63.100 -0.776 0.000 0.784 33 P CB 1.157 31.686 31.700 -1.951 0.000 0.913 34 V N 2.316 122.166 119.914 -0.106 0.000 2.876 34 V HA 0.890 5.010 4.120 0.001 0.000 0.312 34 V C 0.466 176.792 176.094 0.387 0.000 1.085 34 V CA -0.342 62.098 62.300 0.234 0.000 0.945 34 V CB 2.212 34.120 31.823 0.141 0.000 1.017 34 V HN 0.949 nan 8.190 nan 0.000 0.428 35 G N 2.131 111.233 108.800 0.503 0.000 2.576 35 G HA2 0.768 4.728 3.960 0.001 0.000 0.290 35 G HA3 0.768 4.728 3.960 0.001 0.000 0.290 35 G C -1.734 173.402 174.900 0.393 0.000 1.442 35 G CA -0.483 44.820 45.100 0.338 0.000 0.792 35 G HN 1.133 nan 8.290 nan 0.000 0.491 36 F N -0.962 118.940 119.950 -0.080 0.000 2.631 36 F HA 0.865 5.392 4.527 0.001 0.000 0.308 36 F C -0.057 175.633 175.800 -0.183 0.000 1.097 36 F CA -1.341 56.642 58.000 -0.028 0.000 0.952 36 F CB 1.501 40.525 39.000 0.040 0.000 1.307 36 F HN 0.879 nan 8.300 nan 0.000 0.450 37 A N 1.646 124.367 122.820 -0.165 0.000 2.363 37 A HA 0.607 4.928 4.320 0.001 0.000 0.270 37 A C -0.807 176.596 177.584 -0.302 0.000 1.121 37 A CA -0.344 51.516 52.037 -0.295 0.000 0.800 37 A CB 0.458 19.401 19.000 -0.095 0.000 1.052 37 A HN 1.170 nan 8.150 nan 0.000 0.493 38 C N 2.320 121.394 119.300 -0.377 0.000 2.608 38 C HA 0.608 5.068 4.460 0.001 0.000 0.325 38 C C 0.721 175.659 174.990 -0.087 0.000 1.147 38 C CA -0.361 58.536 59.018 -0.202 0.000 1.359 38 C CB 1.229 28.741 27.740 -0.380 0.000 1.912 38 C HN 1.053 nan 8.230 nan 0.000 0.466 39 Q N 2.311 122.123 119.800 0.021 0.000 2.317 39 Q HA 0.154 4.495 4.340 0.001 0.000 0.220 39 Q C 0.659 176.770 176.000 0.185 0.000 0.873 39 Q CA 0.527 56.380 55.803 0.084 0.000 0.936 39 Q CB 0.175 28.950 28.738 0.062 0.000 1.105 39 Q HN 0.690 nan 8.270 nan 0.000 0.520 40 S N 0.445 116.268 115.700 0.204 0.000 3.324 40 S HA 0.292 4.762 4.470 0.001 0.000 0.229 40 S C -0.609 174.157 174.600 0.276 0.000 1.417 40 S CA -0.867 57.459 58.200 0.211 0.000 1.211 40 S CB -0.718 62.586 63.200 0.174 0.000 1.157 40 S HN 0.382 nan 8.310 nan 0.000 0.491 41 F N 1.383 121.406 119.950 0.122 0.000 2.492 41 F HA 0.801 5.329 4.527 0.001 0.000 0.327 41 F C -0.356 175.499 175.800 0.092 0.000 1.079 41 F CA -0.743 57.332 58.000 0.126 0.000 0.967 41 F CB 1.493 40.544 39.000 0.085 0.000 1.169 41 F HN 0.388 nan 8.300 nan 0.000 0.472 42 A N 3.286 125.542 122.820 -0.940 0.000 2.589 42 A HA 0.759 5.080 4.320 0.001 0.000 0.296 42 A C -1.463 175.638 177.584 -0.805 0.000 1.062 42 A CA -0.485 51.127 52.037 -0.708 0.000 0.686 42 A CB 0.671 19.480 19.000 -0.318 0.000 1.282 42 A HN 1.439 nan 8.150 nan 0.000 0.404 43 A N 0.556 123.084 122.820 -0.486 0.000 2.488 43 A HA 0.489 4.809 4.320 0.001 0.000 0.249 43 A C 0.640 178.062 177.584 -0.272 0.000 1.083 43 A CA 0.376 52.234 52.037 -0.299 0.000 0.768 43 A CB 0.152 19.054 19.000 -0.164 0.000 1.017 43 A HN 1.897 nan 8.150 nan 0.000 0.496 44 L N 2.353 123.425 121.223 -0.251 0.000 2.519 44 L HA 0.408 4.748 4.340 0.001 0.000 0.194 44 L C 0.727 177.467 176.870 -0.217 0.000 1.072 44 L CA 1.667 56.343 54.840 -0.273 0.000 0.845 44 L CB 0.097 41.923 42.059 -0.389 0.000 1.138 44 L HN 0.705 nan 8.230 nan 0.000 0.487 45 S N -1.824 113.767 115.700 -0.181 0.000 2.541 45 S HA 0.394 4.864 4.470 0.001 0.000 0.271 45 S C -0.060 174.476 174.600 -0.106 0.000 1.133 45 S CA -0.482 57.636 58.200 -0.137 0.000 0.876 45 S CB 1.358 64.476 63.200 -0.136 0.000 1.105 45 S HN 0.183 nan 8.310 nan 0.000 0.470 46 L N 2.665 123.839 121.223 -0.082 0.000 2.200 46 L HA 0.537 4.877 4.340 0.001 0.000 0.200 46 L C 0.142 176.977 176.870 -0.058 0.000 1.072 46 L CA 1.531 56.333 54.840 -0.065 0.000 0.787 46 L CB 0.015 42.043 42.059 -0.052 0.000 0.957 46 L HN 0.793 nan 8.230 nan 0.000 0.459 47 D N 0.780 121.150 120.400 -0.050 0.000 2.440 47 D HA 0.323 4.963 4.640 0.001 0.000 0.252 47 D C -2.433 173.848 176.300 -0.033 0.000 1.180 47 D CA -1.850 52.127 54.000 -0.039 0.000 0.894 47 D CB 0.996 41.781 40.800 -0.025 0.000 1.111 47 D HN 0.096 nan 8.370 nan 0.000 0.544 48 P HA 0.351 nan 4.420 nan 0.000 0.274 48 P C -2.705 174.535 177.300 -0.099 0.000 1.246 48 P CA -1.607 61.453 63.100 -0.067 0.000 0.795 48 P CB 0.295 31.948 31.700 -0.079 0.000 1.006 49 P HA 0.254 nan 4.420 nan 0.000 0.280 49 P C -0.771 176.438 177.300 -0.152 0.000 1.300 49 P CA 0.316 63.344 63.100 -0.120 0.000 0.785 49 P CB 0.466 32.101 31.700 -0.109 0.000 0.874 50 L N 3.978 125.118 121.223 -0.139 0.000 2.370 50 L HA 0.696 5.036 4.340 0.001 0.000 0.266 50 L C 0.526 177.326 176.870 -0.117 0.000 1.002 50 L CA -1.297 53.461 54.840 -0.137 0.000 0.818 50 L CB 2.342 44.290 42.059 -0.186 0.000 1.325 50 L HN 0.164 nan 8.230 nan 0.000 0.418 51 V N 0.155 120.048 119.914 -0.035 0.000 3.113 51 V HA 0.807 4.928 4.120 0.001 0.000 0.316 51 V C -0.872 175.228 176.094 0.009 0.000 1.125 51 V CA -0.830 61.444 62.300 -0.043 0.000 1.026 51 V CB 2.042 33.957 31.823 0.155 0.000 1.080 51 V HN 0.662 nan 8.190 nan 0.000 0.444 52 L N 0.549 121.724 121.223 -0.080 0.000 2.371 52 L HA 1.023 5.363 4.340 0.001 0.000 0.262 52 L C -0.712 176.290 176.870 0.221 0.000 1.006 52 L CA -0.693 54.196 54.840 0.081 0.000 0.818 52 L CB 1.780 43.837 42.059 -0.003 0.000 1.354 52 L HN 1.030 nan 8.230 nan 0.000 0.415 53 F N -0.923 119.111 119.950 0.140 0.000 2.662 53 F HA 0.843 5.370 4.527 0.000 0.000 0.312 53 F C -1.233 174.622 175.800 0.091 0.000 1.113 53 F CA -1.247 56.845 58.000 0.154 0.000 0.951 53 F CB 1.578 40.705 39.000 0.211 0.000 1.344 53 F HN 0.598 nan 8.300 nan 0.000 0.462 54 C N 3.509 122.950 119.300 0.236 0.000 2.521 54 C HA 0.510 4.971 4.460 0.001 0.000 0.291 54 C C -2.431 172.746 174.990 0.311 0.000 1.074 54 C CA -1.219 57.865 59.018 0.110 0.000 1.495 54 C CB 0.007 27.805 27.740 0.097 0.000 1.862 54 C HN 0.553 nan 8.230 nan 0.000 0.418 55 P HA 0.252 nan 4.420 nan 0.000 0.276 55 P C 0.254 177.507 177.300 -0.078 0.000 1.244 55 P CA 0.347 63.520 63.100 0.121 0.000 0.801 55 P CB 0.717 32.384 31.700 -0.055 0.000 1.006 56 T N -1.406 112.990 114.554 -0.263 0.000 2.900 56 T HA 0.108 4.459 4.350 0.001 0.000 0.307 56 T C 1.222 175.748 174.700 -0.290 0.000 1.065 56 T CA -0.275 61.479 62.100 -0.576 0.000 1.105 56 T CB 0.337 68.950 68.868 -0.426 0.000 0.979 56 T HN 0.308 nan 8.240 nan 0.000 0.544 57 K N 0.754 120.930 120.400 -0.373 0.000 2.283 57 K HA -0.005 4.316 4.320 0.001 0.000 0.202 57 K C 1.781 178.379 176.600 -0.004 0.000 1.048 57 K CA 1.113 57.265 56.287 -0.226 0.000 0.948 57 K CB -0.270 31.987 32.500 -0.404 0.000 0.742 57 K HN 0.667 nan 8.250 nan 0.000 0.458 58 V N -1.660 118.211 119.914 -0.071 0.000 3.577 58 V HA 0.096 4.216 4.120 0.001 0.000 0.294 58 V C 0.515 176.601 176.094 -0.013 0.000 1.317 58 V CA -0.402 61.883 62.300 -0.026 0.000 1.169 58 V CB 0.128 31.922 31.823 -0.049 0.000 1.011 58 V HN 0.008 nan 8.190 nan 0.000 0.426 59 S N 1.007 116.705 115.700 -0.002 0.000 2.465 59 S HA 0.243 4.713 4.470 0.001 0.000 0.280 59 S C 1.227 175.821 174.600 -0.009 0.000 1.232 59 S CA -0.139 58.033 58.200 -0.047 0.000 1.066 59 S CB 0.617 63.732 63.200 -0.142 0.000 0.929 59 S HN 0.680 nan 8.310 nan 0.000 0.494 60 R N 3.607 124.087 120.500 -0.034 0.000 2.092 60 R HA -0.041 4.299 4.340 0.001 0.000 0.231 60 R C 2.123 178.392 176.300 -0.051 0.000 1.119 60 R CA 1.835 57.917 56.100 -0.030 0.000 0.970 60 R CB -0.425 29.872 30.300 -0.005 0.000 0.864 60 R HN 0.678 nan 8.270 nan 0.000 0.440 61 S N 0.167 115.829 115.700 -0.063 0.000 2.368 61 S HA -0.171 4.299 4.470 0.001 0.000 0.224 61 S C 1.278 175.871 174.600 -0.013 0.000 1.029 61 S CA 1.099 59.283 58.200 -0.026 0.000 0.988 61 S CB -0.423 62.795 63.200 0.031 0.000 0.838 61 S HN 0.558 nan 8.310 nan 0.000 0.462 62 W N 2.735 123.890 121.300 -0.242 0.000 2.338 62 W HA -0.144 4.516 4.660 0.001 0.000 0.304 62 W C 1.526 177.974 176.519 -0.118 0.000 1.212 62 W CA 1.049 58.313 57.345 -0.135 0.000 1.264 62 W CB -0.128 29.263 29.460 -0.116 0.000 1.142 62 W HN 0.207 nan 8.180 nan 0.000 0.512 63 K N 0.500 120.703 120.400 -0.328 0.000 2.074 63 K HA -0.197 4.124 4.320 0.001 0.000 0.209 63 K C 2.220 178.520 176.600 -0.500 0.000 1.048 63 K CA 1.737 57.750 56.287 -0.456 0.000 0.926 63 K CB -0.810 31.543 32.500 -0.245 0.000 0.713 63 K HN 0.236 nan 8.250 nan 0.000 0.444 64 A N 1.312 123.879 122.820 -0.421 0.000 1.897 64 A HA -0.089 4.231 4.320 0.001 0.000 0.215 64 A C 2.221 179.615 177.584 -0.317 0.000 1.181 64 A CA 1.004 52.723 52.037 -0.531 0.000 0.620 64 A CB -0.465 18.305 19.000 -0.383 0.000 0.821 64 A HN 0.171 nan 8.150 nan 0.000 0.443 65 I N -0.475 119.978 120.570 -0.194 0.000 2.179 65 I HA -0.266 3.904 4.170 0.001 0.000 0.242 65 I C 2.554 178.528 176.117 -0.240 0.000 1.088 65 I CA 1.804 63.075 61.300 -0.047 0.000 1.357 65 I CB -0.339 37.802 38.000 0.235 0.000 1.051 65 I HN 0.527 nan 8.210 nan 0.000 0.409 66 E N 1.324 121.072 120.200 -0.752 0.000 2.085 66 E HA -0.268 4.082 4.350 0.001 0.000 0.194 66 E C 2.249 178.622 176.600 -0.379 0.000 0.994 66 E CA 1.439 57.345 56.400 -0.824 0.000 0.801 66 E CB -0.014 28.875 29.700 -1.353 0.000 0.743 66 E HN 0.505 nan 8.360 nan 0.000 0.453 67 A N 0.778 123.401 122.820 -0.328 0.000 1.898 67 A HA -0.168 4.153 4.320 0.001 0.000 0.216 67 A C 2.336 179.888 177.584 -0.053 0.000 1.181 67 A CA 1.985 53.924 52.037 -0.163 0.000 0.620 67 A CB -0.646 18.273 19.000 -0.136 0.000 0.819 67 A HN 0.442 nan 8.150 nan 0.000 0.442 68 S N -1.882 113.804 115.700 -0.024 0.000 2.436 68 S HA 0.311 4.781 4.470 0.001 0.000 0.228 68 S C 1.635 176.268 174.600 0.055 0.000 1.014 68 S CA 1.324 59.552 58.200 0.047 0.000 0.950 68 S CB -0.455 62.794 63.200 0.083 0.000 0.784 68 S HN 1.973 nan 8.310 nan 0.000 0.504 69 G N 1.117 109.955 108.800 0.062 0.000 2.162 69 G HA2 -0.253 3.707 3.960 0.001 0.000 0.260 69 G HA3 -0.253 3.707 3.960 0.001 0.000 0.260 69 G C 0.068 175.088 174.900 0.200 0.000 0.976 69 G CA 0.269 45.441 45.100 0.119 0.000 0.655 69 G HN 0.693 nan 8.290 nan 0.000 0.533 70 R N -0.893 119.738 120.500 0.219 0.000 2.725 70 R HA 0.757 5.097 4.340 0.001 0.000 0.277 70 R C -0.569 175.937 176.300 0.343 0.000 0.987 70 R CA -0.600 55.623 56.100 0.205 0.000 0.901 70 R CB 1.652 32.015 30.300 0.105 0.000 1.207 70 R HN 0.592 nan 8.270 nan 0.000 0.463 71 F N -1.680 118.366 119.950 0.159 0.000 2.678 71 F HA 0.635 5.162 4.527 0.000 0.000 0.308 71 F C -1.254 174.601 175.800 0.092 0.000 1.118 71 F CA -1.303 56.770 58.000 0.121 0.000 0.959 71 F CB 1.065 40.156 39.000 0.151 0.000 1.305 71 F HN 0.520 nan 8.300 nan 0.000 0.443 72 C N 2.814 122.234 119.300 0.200 0.000 2.382 72 C HA 0.868 5.328 4.460 0.001 0.000 0.327 72 C C -0.605 174.453 174.990 0.114 0.000 1.250 72 C CA -0.439 58.640 59.018 0.103 0.000 1.707 72 C CB 0.860 28.636 27.740 0.060 0.000 2.272 72 C HN 0.762 nan 8.230 nan 0.000 0.506 73 V N 7.757 127.715 119.914 0.072 0.000 2.364 73 V HA 0.357 4.477 4.120 0.001 0.000 0.272 73 V C 0.026 176.050 176.094 -0.116 0.000 1.036 73 V CA -0.228 62.016 62.300 -0.093 0.000 0.880 73 V CB 0.879 32.599 31.823 -0.170 0.000 0.991 73 V HN 0.834 nan 8.190 nan 0.000 0.460 74 N N 5.524 124.119 118.700 -0.175 0.000 2.437 74 N HA 0.472 5.213 4.740 0.001 0.000 0.259 74 N C -0.650 174.748 175.510 -0.187 0.000 0.983 74 N CA -0.330 52.645 53.050 -0.125 0.000 0.937 74 N CB 2.303 40.719 38.487 -0.117 0.000 1.122 74 N HN 0.541 nan 8.380 nan 0.000 0.499 75 I N 3.339 123.828 120.570 -0.136 0.000 2.352 75 I HA 0.190 4.361 4.170 0.001 0.000 0.290 75 I C 0.441 176.519 176.117 -0.064 0.000 1.036 75 I CA -0.440 60.780 61.300 -0.133 0.000 1.336 75 I CB 0.782 38.722 38.000 -0.099 0.000 1.407 75 I HN 0.234 nan 8.210 nan 0.000 0.497 76 L N 5.978 127.159 121.223 -0.069 0.000 2.326 76 L HA 0.302 4.642 4.340 0.001 0.000 0.278 76 L C 0.603 177.486 176.870 0.022 0.000 1.092 76 L CA -0.487 54.336 54.840 -0.028 0.000 0.810 76 L CB 0.530 42.549 42.059 -0.067 0.000 1.153 76 L HN 0.574 nan 8.230 nan 0.000 0.439 77 H N 2.980 122.034 119.070 -0.028 0.000 2.615 77 H HA -0.006 4.551 4.556 0.001 0.000 0.363 77 H C 0.758 176.079 175.328 -0.013 0.000 1.148 77 H CA 0.114 56.157 56.048 -0.009 0.000 1.401 77 H CB 1.414 31.179 29.762 0.005 0.000 1.461 77 H HN 0.806 nan 8.280 nan 0.000 0.588 78 E N 2.796 122.877 120.200 -0.199 0.000 2.209 78 E HA -0.193 4.157 4.350 0.001 0.000 0.196 78 E C 1.022 177.697 176.600 0.125 0.000 0.993 78 E CA 1.145 57.522 56.400 -0.039 0.000 0.819 78 E CB -0.039 29.604 29.700 -0.096 0.000 0.745 78 E HN 0.524 nan 8.360 nan 0.000 0.477 79 K N 0.340 120.970 120.400 0.383 0.000 2.442 79 K HA -0.070 4.250 4.320 0.001 0.000 0.198 79 K C 1.341 178.068 176.600 0.211 0.000 1.042 79 K CA 0.830 57.262 56.287 0.241 0.000 0.958 79 K CB 0.065 32.667 32.500 0.170 0.000 0.766 79 K HN 0.269 nan 8.250 nan 0.000 0.474 80 Q N 0.344 120.231 119.800 0.146 0.000 2.212 80 Q HA 0.027 4.368 4.340 0.001 0.000 0.213 80 Q C 1.323 177.237 176.000 -0.142 0.000 0.874 80 Q CA -0.148 55.657 55.803 0.002 0.000 0.965 80 Q CB 0.518 29.227 28.738 -0.049 0.000 1.074 80 Q HN 0.285 nan 8.270 nan 0.000 0.473 81 Q N 0.510 120.262 119.800 -0.080 0.000 2.112 81 Q HA -0.274 4.067 4.340 0.001 0.000 0.206 81 Q C 1.727 177.601 176.000 -0.211 0.000 0.987 81 Q CA 2.229 57.865 55.803 -0.278 0.000 0.858 81 Q CB 0.007 28.579 28.738 -0.277 0.000 0.905 81 Q HN 0.775 nan 8.270 nan 0.000 0.420 82 H N -2.231 116.778 119.070 -0.102 0.000 2.387 82 H HA -0.092 4.464 4.556 0.001 0.000 0.299 82 H C 1.803 177.123 175.328 -0.013 0.000 1.099 82 H CA 1.467 57.489 56.048 -0.044 0.000 1.315 82 H CB -0.492 29.257 29.762 -0.022 0.000 1.380 82 H HN 0.055 nan 8.280 nan 0.000 0.513 83 V N 0.327 119.828 119.914 -0.689 0.000 2.307 83 V HA -0.274 3.847 4.120 0.001 0.000 0.245 83 V C 2.772 178.843 176.094 -0.039 0.000 1.045 83 V CA 1.806 63.898 62.300 -0.346 0.000 1.024 83 V CB -0.789 30.822 31.823 -0.353 0.000 0.651 83 V HN 0.610 nan 8.190 nan 0.000 0.449 84 S N -0.072 115.566 115.700 -0.103 0.000 2.359 84 S HA -0.229 4.242 4.470 0.001 0.000 0.224 84 S C 2.164 176.826 174.600 0.104 0.000 1.035 84 S CA 1.783 59.985 58.200 0.003 0.000 1.018 84 S CB -0.424 62.762 63.200 -0.022 0.000 0.876 84 S HN 0.621 nan 8.310 nan 0.000 0.448 85 A N 1.502 124.366 122.820 0.073 0.000 1.908 85 A HA -0.059 4.261 4.320 0.001 0.000 0.218 85 A C 2.346 179.972 177.584 0.069 0.000 1.181 85 A CA 2.300 54.410 52.037 0.122 0.000 0.627 85 A CB -1.375 17.692 19.000 0.113 0.000 0.818 85 A HN 0.686 nan 8.150 nan 0.000 0.445 86 R N -1.343 119.167 120.500 0.017 0.000 2.081 86 R HA -0.044 4.296 4.340 0.001 0.000 0.235 86 R C 1.954 178.163 176.300 -0.152 0.000 1.131 86 R CA 1.815 57.864 56.100 -0.087 0.000 0.960 86 R CB -1.618 28.581 30.300 -0.169 0.000 0.856 86 R HN 0.588 nan 8.270 nan 0.000 0.436 87 F N 0.598 120.494 119.950 -0.090 0.000 2.407 87 F HA 0.132 4.660 4.527 0.001 0.000 0.299 87 F C 2.570 178.361 175.800 -0.015 0.000 1.097 87 F CA 1.127 59.078 58.000 -0.081 0.000 1.422 87 F CB 0.014 38.936 39.000 -0.130 0.000 1.067 87 F HN 0.367 nan 8.300 nan 0.000 0.539 88 G N -1.016 107.870 108.800 0.144 0.000 2.985 88 G HA2 0.059 4.020 3.960 0.001 0.000 0.209 88 G HA3 0.059 4.020 3.960 0.001 0.000 0.209 88 G C 0.626 175.567 174.900 0.069 0.000 1.165 88 G CA 0.492 45.656 45.100 0.107 0.000 0.776 88 G HN 0.332 nan 8.290 nan 0.000 0.541 89 S N -0.770 114.952 115.700 0.037 0.000 2.745 89 S HA 0.468 4.939 4.470 0.001 0.000 0.292 89 S C 0.906 175.510 174.600 0.007 0.000 1.127 89 S CA -0.821 57.390 58.200 0.019 0.000 1.007 89 S CB 1.420 64.622 63.200 0.003 0.000 1.165 89 S HN 0.169 nan 8.310 nan 0.000 0.544 90 R N 0.037 120.539 120.500 0.004 0.000 2.359 90 R HA 0.269 4.609 4.340 0.001 0.000 0.231 90 R C 0.600 176.894 176.300 -0.011 0.000 0.913 90 R CA 0.498 56.599 56.100 0.002 0.000 1.075 90 R CB -0.764 29.541 30.300 0.009 0.000 1.087 90 R HN 0.859 nan 8.270 nan 0.000 0.515 91 E N 3.657 123.841 120.200 -0.027 0.000 2.415 91 E HA 0.095 4.446 4.350 0.001 0.000 0.263 91 E C -2.095 174.476 176.600 -0.048 0.000 0.995 91 E CA -1.611 54.767 56.400 -0.037 0.000 0.915 91 E CB -0.505 29.165 29.700 -0.051 0.000 0.951 91 E HN 0.044 nan 8.360 nan 0.000 0.449 92 P HA 0.407 nan 4.420 nan 0.000 0.274 92 P C 0.239 177.523 177.300 -0.026 0.000 1.246 92 P CA 0.942 64.031 63.100 -0.018 0.000 0.795 92 P CB 0.151 31.851 31.700 -0.000 0.000 1.006 93 D N -0.283 120.116 120.400 -0.002 0.000 3.082 93 D HA -0.185 4.456 4.640 0.001 0.000 0.234 93 D C 0.818 177.103 176.300 -0.026 0.000 1.159 93 D CA 1.253 55.267 54.000 0.024 0.000 0.875 93 D CB -2.347 38.478 40.800 0.041 0.000 0.946 93 D HN 0.540 nan 8.370 nan 0.000 0.411 94 K N -1.144 119.192 120.400 -0.107 0.000 2.283 94 K HA 0.113 4.433 4.320 0.001 0.000 0.202 94 K C 1.373 177.684 176.600 -0.483 0.000 1.048 94 K CA 1.236 57.250 56.287 -0.456 0.000 0.948 94 K CB 0.124 32.077 32.500 -0.912 0.000 0.742 94 K HN 0.725 nan 8.250 nan 0.000 0.458 95 F N 0.996 120.859 119.950 -0.146 0.000 2.765 95 F HA 0.172 4.699 4.527 0.000 0.000 0.302 95 F C 0.912 176.768 175.800 0.094 0.000 1.111 95 F CA -0.646 57.356 58.000 0.003 0.000 1.359 95 F CB 0.157 39.139 39.000 -0.029 0.000 1.097 95 F HN -0.152 nan 8.300 nan 0.000 0.577 96 A N 0.454 123.376 122.820 0.170 0.000 2.522 96 A HA 0.409 4.730 4.320 0.001 0.000 0.256 96 A C 1.486 179.139 177.584 0.115 0.000 1.086 96 A CA 0.640 52.761 52.037 0.139 0.000 0.763 96 A CB -0.819 18.229 19.000 0.079 0.000 1.024 96 A HN 0.836 nan 8.150 nan 0.000 0.502 97 G N 1.659 110.540 108.800 0.135 0.000 2.148 97 G HA2 -0.218 3.742 3.960 0.001 0.000 0.254 97 G HA3 -0.218 3.742 3.960 0.001 0.000 0.254 97 G C -0.002 174.989 174.900 0.150 0.000 0.981 97 G CA 0.482 45.650 45.100 0.114 0.000 0.670 97 G HN 0.871 nan 8.290 nan 0.000 0.528 98 I N 1.284 121.982 120.570 0.214 0.000 2.382 98 I HA 0.284 4.454 4.170 0.001 0.000 0.286 98 I C -0.826 175.513 176.117 0.371 0.000 1.002 98 I CA -0.986 60.469 61.300 0.258 0.000 1.135 98 I CB 1.460 39.588 38.000 0.213 0.000 1.288 98 I HN -0.131 nan 8.210 nan 0.000 0.448 99 D N 7.761 128.321 120.400 0.266 0.000 2.390 99 D HA 0.248 4.889 4.640 0.001 0.000 0.249 99 D C -0.733 175.766 176.300 0.331 0.000 1.144 99 D CA 0.433 54.562 54.000 0.214 0.000 0.880 99 D CB 0.788 41.649 40.800 0.101 0.000 1.182 99 D HN 0.428 nan 8.370 nan 0.000 0.451 100 W N 1.785 123.149 121.300 0.106 0.000 3.075 100 W HA 0.587 5.248 4.660 0.000 0.000 0.334 100 W C -1.085 175.450 176.519 0.026 0.000 1.243 100 W CA -1.062 56.336 57.345 0.090 0.000 1.170 100 W CB 1.009 30.574 29.460 0.175 0.000 1.452 100 W HN 0.364 nan 8.180 nan 0.000 0.572 101 R N 0.755 121.342 120.500 0.145 0.000 2.740 101 R HA 0.642 4.982 4.340 0.001 0.000 0.273 101 R C -3.094 173.307 176.300 0.167 0.000 0.998 101 R CA -1.890 54.164 56.100 -0.076 0.000 0.900 101 R CB 2.064 32.315 30.300 -0.083 0.000 1.223 101 R HN -0.012 nan 8.270 nan 0.000 0.466 102 P HA 0.043 nan 4.420 nan 0.000 0.276 102 P C -0.131 177.199 177.300 0.049 0.000 1.230 102 P CA -0.241 62.952 63.100 0.155 0.000 0.776 102 P CB 1.278 33.047 31.700 0.115 0.000 0.888 103 S N 1.530 117.250 115.700 0.033 0.000 2.617 103 S HA 0.055 4.526 4.470 0.001 0.000 0.255 103 S C 0.912 175.524 174.600 0.020 0.000 1.318 103 S CA -0.017 58.180 58.200 -0.006 0.000 0.978 103 S CB 0.044 63.242 63.200 -0.002 0.000 0.961 103 S HN 0.320 nan 8.310 nan 0.000 0.582 104 D N 0.282 120.700 120.400 0.030 0.000 2.182 104 D HA -0.043 4.597 4.640 0.001 0.000 0.201 104 D C 1.466 177.777 176.300 0.018 0.000 0.986 104 D CA 1.167 55.183 54.000 0.027 0.000 0.847 104 D CB -0.356 40.466 40.800 0.037 0.000 0.942 104 D HN 0.503 nan 8.370 nan 0.000 0.467 105 L N -1.267 119.969 121.223 0.022 0.000 2.592 105 L HA 0.226 4.566 4.340 0.001 0.000 0.227 105 L C 1.510 178.395 176.870 0.025 0.000 1.127 105 L CA 0.384 55.231 54.840 0.011 0.000 0.884 105 L CB 0.211 42.273 42.059 0.005 0.000 1.065 105 L HN 0.143 nan 8.230 nan 0.000 0.457 106 G N -0.719 108.103 108.800 0.037 0.000 2.176 106 G HA2 -0.237 3.723 3.960 0.001 0.000 0.232 106 G HA3 -0.237 3.723 3.960 0.001 0.000 0.232 106 G C 0.261 175.205 174.900 0.073 0.000 0.986 106 G CA 0.082 45.215 45.100 0.056 0.000 0.643 106 G HN 0.276 nan 8.290 nan 0.000 0.522 107 S N 1.933 117.670 115.700 0.061 0.000 2.586 107 S HA 0.577 5.047 4.470 0.001 0.000 0.274 107 S C -2.345 172.290 174.600 0.058 0.000 1.281 107 S CA -0.912 57.318 58.200 0.051 0.000 1.035 107 S CB 1.705 64.941 63.200 0.061 0.000 0.962 107 S HN 0.161 nan 8.310 nan 0.000 0.512 108 P HA 0.210 nan 4.420 nan 0.000 0.271 108 P C -0.891 176.471 177.300 0.103 0.000 1.233 108 P CA 0.135 63.266 63.100 0.051 0.000 0.764 108 P CB 0.046 31.519 31.700 -0.378 0.000 0.825 109 I N 4.897 125.555 120.570 0.148 0.000 2.315 109 I HA 0.270 4.441 4.170 0.001 0.000 0.291 109 I C 0.590 176.809 176.117 0.171 0.000 1.006 109 I CA -0.611 60.713 61.300 0.039 0.000 1.265 109 I CB 0.675 38.573 38.000 -0.171 0.000 1.387 109 I HN 0.142 nan 8.210 nan 0.000 0.475 110 I N 5.780 126.435 120.570 0.142 0.000 2.352 110 I HA 0.088 4.259 4.170 0.001 0.000 0.290 110 I C -0.005 176.186 176.117 0.122 0.000 1.036 110 I CA -0.417 60.991 61.300 0.180 0.000 1.336 110 I CB 0.438 38.498 38.000 0.100 0.000 1.407 110 I HN 0.465 nan 8.210 nan 0.000 0.497 111 D N 4.955 125.439 120.400 0.140 0.000 2.443 111 D HA 0.256 4.896 4.640 0.001 0.000 0.239 111 D C 1.062 177.403 176.300 0.068 0.000 1.136 111 D CA 1.083 55.136 54.000 0.089 0.000 0.879 111 D CB 1.075 41.922 40.800 0.080 0.000 1.195 111 D HN 0.864 nan 8.370 nan 0.000 0.443 112 G N 1.224 110.049 108.800 0.042 0.000 2.175 112 G HA2 -0.253 3.708 3.960 0.001 0.000 0.244 112 G HA3 -0.253 3.708 3.960 0.001 0.000 0.244 112 G C 0.454 175.366 174.900 0.019 0.000 0.982 112 G CA 0.244 45.350 45.100 0.010 0.000 0.641 112 G HN 0.514 nan 8.290 nan 0.000 0.527 113 S N -0.244 115.484 115.700 0.046 0.000 2.603 113 S HA 0.518 4.989 4.470 0.001 0.000 0.268 113 S C 1.787 176.434 174.600 0.078 0.000 1.317 113 S CA -0.188 58.047 58.200 0.058 0.000 1.012 113 S CB 1.376 64.602 63.200 0.044 0.000 0.926 113 S HN 0.289 nan 8.310 nan 0.000 0.539 114 L N 0.849 122.127 121.223 0.092 0.000 2.093 114 L HA 0.097 4.437 4.340 0.001 0.000 0.208 114 L C 0.966 177.869 176.870 0.055 0.000 1.085 114 L CA 1.022 55.916 54.840 0.091 0.000 0.755 114 L CB -0.316 41.789 42.059 0.077 0.000 0.904 114 L HN 0.769 nan 8.230 nan 0.000 0.435 115 A N -1.736 121.109 122.820 0.042 0.000 2.586 115 A HA 0.583 4.903 4.320 0.001 0.000 0.291 115 A C -1.630 175.981 177.584 0.045 0.000 1.062 115 A CA -0.636 51.408 52.037 0.012 0.000 0.666 115 A CB 0.873 19.859 19.000 -0.024 0.000 1.281 115 A HN 0.364 nan 8.150 nan 0.000 0.421 116 H N -1.386 117.679 119.070 -0.009 0.000 2.895 116 H HA 0.860 5.417 4.556 0.001 0.000 0.373 116 H C -1.466 173.857 175.328 -0.007 0.000 1.174 116 H CA -1.108 54.928 56.048 -0.019 0.000 1.144 116 H CB 1.213 30.974 29.762 -0.001 0.000 1.793 116 H HN 0.565 nan 8.280 nan 0.000 0.551 117 I N 1.986 122.609 120.570 0.088 0.000 2.512 117 I HA 0.202 4.372 4.170 0.001 0.000 0.287 117 I C -1.109 175.060 176.117 0.087 0.000 1.069 117 I CA -0.682 60.645 61.300 0.044 0.000 1.056 117 I CB 1.915 39.947 38.000 0.054 0.000 1.229 117 I HN 0.621 nan 8.210 nan 0.000 0.429 118 D N 5.693 126.144 120.400 0.085 0.000 2.317 118 D HA 0.518 5.158 4.640 0.001 0.000 0.234 118 D C -1.105 175.173 176.300 -0.037 0.000 1.112 118 D CA 0.142 54.174 54.000 0.052 0.000 0.840 118 D CB 1.006 41.880 40.800 0.124 0.000 1.078 118 D HN 0.446 nan 8.370 nan 0.000 0.486 119 C N 1.777 120.951 119.300 -0.211 0.000 2.971 119 C HA 0.812 5.272 4.460 0.001 0.000 0.310 119 C C 0.058 174.913 174.990 -0.225 0.000 1.285 119 C CA -0.787 58.021 59.018 -0.350 0.000 1.593 119 C CB 1.595 28.779 27.740 -0.927 0.000 2.076 119 C HN 0.726 nan 8.230 nan 0.000 0.472 120 T N -1.377 113.186 114.554 0.016 0.000 2.912 120 T HA 0.654 5.005 4.350 0.001 0.000 0.288 120 T C -0.599 174.272 174.700 0.285 0.000 1.030 120 T CA -0.532 61.664 62.100 0.161 0.000 1.020 120 T CB 0.963 70.002 68.868 0.286 0.000 1.056 120 T HN 0.456 nan 8.240 nan 0.000 0.480 121 V N 2.714 122.878 119.914 0.418 0.000 2.485 121 V HA 0.145 4.265 4.120 0.001 0.000 0.287 121 V C 1.040 177.364 176.094 0.384 0.000 1.022 121 V CA 0.292 62.896 62.300 0.507 0.000 1.067 121 V CB 0.019 32.106 31.823 0.441 0.000 0.967 121 V HN 1.109 nan 8.190 nan 0.000 0.479 122 H N 2.229 121.463 119.070 0.273 0.000 2.788 122 H HA 0.328 4.884 4.556 0.001 0.000 0.262 122 H C 0.135 175.534 175.328 0.119 0.000 0.968 122 H CA 0.503 56.672 56.048 0.200 0.000 1.218 122 H CB 0.750 30.654 29.762 0.237 0.000 1.443 122 H HN 0.719 nan 8.280 nan 0.000 0.478 123 D N -0.646 119.792 120.400 0.063 0.000 2.663 123 D HA 0.304 4.945 4.640 0.001 0.000 0.233 123 D C -1.617 174.474 176.300 -0.348 0.000 1.240 123 D CA -0.419 53.422 54.000 -0.265 0.000 0.774 123 D CB 2.133 42.650 40.800 -0.473 0.000 1.443 123 D HN -0.068 nan 8.370 nan 0.000 0.441 124 V N 3.186 122.811 119.914 -0.482 0.000 2.623 124 V HA 0.466 4.587 4.120 0.001 0.000 0.304 124 V C -0.728 175.035 176.094 -0.552 0.000 1.054 124 V CA -0.710 61.341 62.300 -0.416 0.000 0.882 124 V CB 2.048 33.746 31.823 -0.208 0.000 1.002 124 V HN 0.545 nan 8.190 nan 0.000 0.424 125 H N 1.432 120.380 119.070 -0.202 0.000 2.622 125 H HA 0.393 4.949 4.556 0.001 0.000 0.363 125 H C -0.853 174.502 175.328 0.045 0.000 1.151 125 H CA -0.731 55.256 56.048 -0.102 0.000 1.184 125 H CB 2.462 32.130 29.762 -0.156 0.000 1.643 125 H HN 0.763 nan 8.280 nan 0.000 0.531 126 D N 0.505 121.019 120.400 0.190 0.000 2.425 126 D HA 0.207 4.847 4.640 0.001 0.000 0.247 126 D C 0.433 176.753 176.300 0.033 0.000 1.147 126 D CA 0.298 54.365 54.000 0.112 0.000 0.879 126 D CB 0.566 41.403 40.800 0.062 0.000 1.179 126 D HN 0.748 nan 8.370 nan 0.000 0.456 127 G N 2.248 111.018 108.800 -0.049 0.000 4.904 127 G HA2 0.524 4.484 3.960 0.001 0.000 0.265 127 G HA3 0.524 4.484 3.960 0.001 0.000 0.265 127 G C 0.678 175.534 174.900 -0.072 0.000 1.227 127 G CA 0.122 45.194 45.100 -0.047 0.000 0.926 127 G HN 0.914 nan 8.290 nan 0.000 0.581 128 G N 2.043 110.792 108.800 -0.085 0.000 2.557 128 G HA2 -0.358 3.602 3.960 0.001 0.000 0.292 128 G HA3 -0.358 3.602 3.960 0.001 0.000 0.292 128 G C 1.045 175.869 174.900 -0.126 0.000 1.162 128 G CA 0.996 46.042 45.100 -0.089 0.000 0.964 128 G HN 0.948 nan 8.290 nan 0.000 0.541 129 D N 1.069 121.423 120.400 -0.076 0.000 2.340 129 D HA 0.322 4.963 4.640 0.001 0.000 0.220 129 D C 0.840 177.033 176.300 -0.178 0.000 1.039 129 D CA 0.939 54.875 54.000 -0.108 0.000 0.866 129 D CB -0.095 40.666 40.800 -0.066 0.000 0.913 129 D HN 0.675 nan 8.370 nan 0.000 0.523 130 H N -1.401 117.498 119.070 -0.284 0.000 2.797 130 H HA 0.573 5.129 4.556 0.001 0.000 0.362 130 H C -0.849 174.198 175.328 -0.468 0.000 1.183 130 H CA -0.865 54.998 56.048 -0.308 0.000 1.197 130 H CB 0.959 30.635 29.762 -0.143 0.000 1.835 130 H HN -0.175 nan 8.280 nan 0.000 0.567 131 F N -0.266 119.605 119.950 -0.132 0.000 2.450 131 F HA 0.498 5.025 4.527 0.000 0.000 0.328 131 F C -0.140 175.510 175.800 -0.250 0.000 1.068 131 F CA -0.853 56.997 58.000 -0.250 0.000 1.007 131 F CB 1.093 39.781 39.000 -0.521 0.000 1.251 131 F HN 0.076 nan 8.300 nan 0.000 0.492 132 V N 2.834 122.740 119.914 -0.013 0.000 2.357 132 V HA 0.450 4.571 4.120 0.001 0.000 0.284 132 V C -0.650 175.324 176.094 -0.200 0.000 1.018 132 V CA -0.741 61.514 62.300 -0.074 0.000 0.841 132 V CB 1.334 33.194 31.823 0.063 0.000 0.991 132 V HN 0.483 nan 8.190 nan 0.000 0.437 133 V N 5.450 125.125 119.914 -0.398 0.000 2.417 133 V HA 0.516 4.636 4.120 0.001 0.000 0.291 133 V C -0.496 175.631 176.094 0.055 0.000 1.024 133 V CA -0.558 61.472 62.300 -0.450 0.000 0.861 133 V CB 1.558 32.691 31.823 -1.151 0.000 0.985 133 V HN 0.579 nan 8.190 nan 0.000 0.436 134 F N 2.625 122.581 119.950 0.009 0.000 2.394 134 F HA 0.726 5.253 4.527 0.001 0.000 0.340 134 F C 0.886 176.892 175.800 0.343 0.000 1.105 134 F CA -1.354 56.744 58.000 0.164 0.000 1.124 134 F CB 1.587 40.703 39.000 0.192 0.000 1.145 134 F HN 0.537 nan 8.300 nan 0.000 0.505 135 G N 2.442 111.592 108.800 0.582 0.000 2.415 135 G HA2 0.441 4.401 3.960 0.001 0.000 0.327 135 G HA3 0.441 4.401 3.960 0.001 0.000 0.327 135 G C -1.150 173.844 174.900 0.157 0.000 1.182 135 G CA -0.825 44.582 45.100 0.512 0.000 0.924 135 G HN 0.543 nan 8.290 nan 0.000 0.470 136 K N 2.033 122.437 120.400 0.007 0.000 2.234 136 K HA 0.441 4.761 4.320 0.001 0.000 0.282 136 K C -0.277 176.064 176.600 -0.431 0.000 1.039 136 K CA -0.533 55.586 56.287 -0.280 0.000 0.928 136 K CB 1.161 33.421 32.500 -0.400 0.000 1.039 136 K HN 0.196 nan 8.250 nan 0.000 0.470 137 V N 6.028 125.707 119.914 -0.391 0.000 2.455 137 V HA 0.081 4.201 4.120 0.001 0.000 0.273 137 V C 0.711 176.530 176.094 -0.458 0.000 1.045 137 V CA -0.239 61.868 62.300 -0.321 0.000 0.976 137 V CB 0.922 32.654 31.823 -0.151 0.000 0.993 137 V HN 0.880 nan 8.190 nan 0.000 0.475 138 H N 3.158 122.204 119.070 -0.040 0.000 2.750 138 H HA 0.392 4.949 4.556 0.001 0.000 0.263 138 H C 0.853 176.177 175.328 -0.007 0.000 0.964 138 H CA 0.871 56.907 56.048 -0.021 0.000 1.205 138 H CB 1.697 31.448 29.762 -0.018 0.000 1.454 138 H HN 0.726 nan 8.280 nan 0.000 0.503 139 G N 0.684 109.530 108.800 0.077 0.000 2.632 139 G HA2 0.514 4.474 3.960 0.001 0.000 0.292 139 G HA3 0.514 4.474 3.960 0.001 0.000 0.292 139 G C -1.608 173.296 174.900 0.006 0.000 1.465 139 G CA -0.657 44.475 45.100 0.053 0.000 0.824 139 G HN 0.204 nan 8.290 nan 0.000 0.509 140 L N -1.289 119.899 121.223 -0.058 0.000 2.724 140 L HA 0.946 5.286 4.340 0.001 0.000 0.258 140 L C -0.740 175.981 176.870 -0.249 0.000 0.967 140 L CA -0.799 53.920 54.840 -0.201 0.000 0.891 140 L CB 1.928 43.913 42.059 -0.123 0.000 1.456 140 L HN 1.396 nan 8.230 nan 0.000 0.416 141 S N -0.623 114.821 115.700 -0.428 0.000 2.552 141 S HA 0.574 5.044 4.470 0.001 0.000 0.272 141 S C -1.446 173.037 174.600 -0.196 0.000 1.150 141 S CA -0.667 57.386 58.200 -0.246 0.000 0.849 141 S CB 1.880 64.992 63.200 -0.148 0.000 1.113 141 S HN 1.022 nan 8.310 nan 0.000 0.458 142 E N 0.755 120.911 120.200 -0.073 0.000 2.207 142 E HA 0.661 5.011 4.350 0.001 0.000 0.270 142 E C -0.976 175.633 176.600 0.015 0.000 0.927 142 E CA -1.267 55.121 56.400 -0.020 0.000 0.799 142 E CB 1.632 31.329 29.700 -0.005 0.000 1.172 142 E HN 0.424 nan 8.360 nan 0.000 0.404 143 V N 3.678 123.615 119.914 0.039 0.000 2.470 143 V HA 0.180 4.301 4.120 0.001 0.000 0.276 143 V C -1.619 174.495 176.094 0.034 0.000 1.040 143 V CA -1.170 61.157 62.300 0.044 0.000 1.008 143 V CB 0.114 31.966 31.823 0.049 0.000 0.990 143 V HN 0.735 nan 8.190 nan 0.000 0.477 144 P HA 0.433 nan 4.420 nan 0.000 0.277 144 P C 0.467 177.781 177.300 0.022 0.000 1.240 144 P CA 0.779 63.893 63.100 0.023 0.000 0.798 144 P CB 1.142 32.854 31.700 0.019 0.000 0.979 145 E N -0.476 119.738 120.200 0.023 0.000 4.129 145 E HA -0.295 4.055 4.350 0.001 0.000 0.360 145 E C 0.662 177.276 176.600 0.023 0.000 0.598 145 E CA 1.571 57.983 56.400 0.020 0.000 1.308 145 E CB -2.173 27.535 29.700 0.014 0.000 1.777 145 E HN 0.803 nan 8.360 nan 0.000 0.397 146 R N 1.447 121.964 120.500 0.028 0.000 2.401 146 R HA 0.317 4.658 4.340 0.001 0.000 0.299 146 R C -0.026 176.323 176.300 0.083 0.000 1.064 146 R CA -0.059 56.062 56.100 0.034 0.000 1.000 146 R CB 0.412 30.728 30.300 0.028 0.000 0.973 146 R HN 0.395 nan 8.270 nan 0.000 0.438 147 K N 6.156 126.624 120.400 0.113 0.000 2.412 147 K HA 0.086 4.407 4.320 0.001 0.000 0.281 147 K C -2.004 174.699 176.600 0.173 0.000 1.027 147 K CA -1.303 55.065 56.287 0.134 0.000 0.989 147 K CB 0.675 33.255 32.500 0.133 0.000 0.935 147 K HN 0.524 nan 8.250 nan 0.000 0.475 148 P HA 0.093 nan 4.420 nan 0.000 0.260 148 P C -0.917 176.363 177.300 -0.034 0.000 1.651 148 P CA -0.148 62.973 63.100 0.035 0.000 1.139 148 P CB 0.368 32.084 31.700 0.027 0.000 1.756 149 R N 3.945 124.350 120.500 -0.158 0.000 2.576 149 R HA 0.348 4.688 4.340 0.001 0.000 0.283 149 R C -2.716 173.328 176.300 -0.427 0.000 1.493 149 R CA -1.834 54.101 56.100 -0.275 0.000 1.170 149 R CB 1.986 32.116 30.300 -0.283 0.000 1.189 149 R HN 0.331 nan 8.270 nan 0.000 0.542 150 P HA 0.109 nan 4.420 nan 0.000 0.278 150 P C -0.159 177.076 177.300 -0.108 0.000 1.238 150 P CA -0.759 62.253 63.100 -0.148 0.000 0.794 150 P CB 1.168 32.830 31.700 -0.064 0.000 0.955 151 L N 3.898 125.082 121.223 -0.066 0.000 2.410 151 L HA 0.200 4.540 4.340 0.001 0.000 0.273 151 L C -0.480 176.437 176.870 0.077 0.000 1.144 151 L CA 0.277 55.120 54.840 0.006 0.000 0.863 151 L CB -0.559 41.501 42.059 0.001 0.000 1.140 151 L HN 0.233 nan 8.230 nan 0.000 0.463 152 L N 4.906 126.209 121.223 0.133 0.000 2.322 152 L HA 0.538 4.878 4.340 0.001 0.000 0.269 152 L C -1.025 176.045 176.870 0.334 0.000 1.012 152 L CA -0.714 54.227 54.840 0.170 0.000 0.815 152 L CB 1.685 43.788 42.059 0.074 0.000 1.295 152 L HN 0.495 nan 8.230 nan 0.000 0.438 153 F N 1.835 121.850 119.950 0.109 0.000 2.536 153 F HA 0.537 5.064 4.527 0.000 0.000 0.322 153 F C -1.268 174.610 175.800 0.131 0.000 1.144 153 F CA -0.567 57.484 58.000 0.085 0.000 0.924 153 F CB 1.455 40.476 39.000 0.034 0.000 1.181 153 F HN 0.270 nan 8.300 nan 0.000 0.438 154 Y N 5.433 125.483 120.300 -0.417 0.000 2.399 154 Y HA 0.412 4.962 4.550 0.001 0.000 0.327 154 Y C 0.002 175.684 175.900 -0.363 0.000 1.111 154 Y CA -1.567 56.371 58.100 -0.270 0.000 1.047 154 Y CB 1.152 39.519 38.460 -0.154 0.000 1.259 154 Y HN 0.704 nan 8.280 nan 0.000 0.434 155 R N 4.074 124.149 120.500 -0.708 0.000 3.405 155 R HA -0.221 4.119 4.340 0.001 0.000 0.258 155 R C 0.963 176.970 176.300 -0.488 0.000 1.030 155 R CA 1.261 56.994 56.100 -0.611 0.000 0.691 155 R CB -1.827 28.009 30.300 -0.774 0.000 1.093 155 R HN 1.634 nan 8.270 nan 0.000 0.448 156 G N -0.784 107.638 108.800 -0.630 0.000 2.148 156 G HA2 -0.332 3.628 3.960 0.001 0.000 0.254 156 G HA3 -0.332 3.628 3.960 0.001 0.000 0.254 156 G C -0.091 174.328 174.900 -0.802 0.000 0.981 156 G CA 0.753 45.487 45.100 -0.609 0.000 0.670 156 G HN 0.536 nan 8.290 nan 0.000 0.528 157 E N -1.062 118.553 120.200 -0.976 0.000 2.312 157 E HA 0.572 4.922 4.350 0.001 0.000 0.267 157 E C -0.787 175.492 176.600 -0.534 0.000 0.894 157 E CA -1.136 54.920 56.400 -0.574 0.000 0.773 157 E CB 1.251 30.803 29.700 -0.246 0.000 1.241 157 E HN 0.167 nan 8.360 nan 0.000 0.432 158 Y N 0.650 120.941 120.300 -0.015 0.000 2.411 158 Y HA 0.282 4.832 4.550 0.000 0.000 0.333 158 Y C 0.917 176.843 175.900 0.043 0.000 1.186 158 Y CA 0.388 58.552 58.100 0.107 0.000 1.381 158 Y CB 1.251 39.804 38.460 0.156 0.000 1.273 158 Y HN 0.424 nan 8.280 nan 0.000 0.546 159 T N 0.118 114.809 114.554 0.228 0.000 2.626 159 T HA 0.825 5.176 4.350 0.001 0.000 0.299 159 T C -0.643 174.106 174.700 0.081 0.000 1.181 159 T CA -0.124 62.048 62.100 0.120 0.000 1.053 159 T CB 1.379 70.295 68.868 0.079 0.000 1.566 159 T HN 0.899 nan 8.240 nan 0.000 0.486 160 G N 0.241 109.058 108.800 0.028 0.000 2.645 160 G HA2 0.608 4.569 3.960 0.001 0.000 0.292 160 G HA3 0.608 4.569 3.960 0.001 0.000 0.292 160 G C -0.979 173.903 174.900 -0.030 0.000 1.415 160 G CA -0.444 44.652 45.100 -0.007 0.000 0.785 160 G HN 1.045 nan 8.290 nan 0.000 0.483 161 I N -2.150 118.394 120.570 -0.042 0.000 2.834 161 I HA 0.796 4.966 4.170 0.001 0.000 0.305 161 I C -0.247 175.850 176.117 -0.034 0.000 1.008 161 I CA -0.696 60.577 61.300 -0.045 0.000 1.273 161 I CB 1.796 39.769 38.000 -0.045 0.000 1.432 161 I HN 0.367 nan 8.210 nan 0.000 0.557 162 E N 5.623 125.803 120.200 -0.033 0.000 2.035 162 E HA 0.380 4.731 4.350 0.001 0.000 0.271 162 E C -2.077 174.510 176.600 -0.020 0.000 0.953 162 E CA -2.785 53.601 56.400 -0.023 0.000 0.777 162 E CB 1.019 30.705 29.700 -0.023 0.000 1.104 162 E HN 0.420 nan 8.360 nan 0.000 0.408 163 P HA -0.129 nan 4.420 nan 0.000 0.222 163 P C 0.819 178.114 177.300 -0.009 0.000 1.147 163 P CA 1.267 64.361 63.100 -0.011 0.000 0.790 163 P CB 0.183 31.880 31.700 -0.006 0.000 0.780 164 E N 1.226 121.420 120.200 -0.009 0.000 2.409 164 E HA -0.158 4.192 4.350 0.001 0.000 0.198 164 E C 1.791 178.383 176.600 -0.013 0.000 1.024 164 E CA 1.058 57.452 56.400 -0.009 0.000 0.861 164 E CB -1.044 28.651 29.700 -0.008 0.000 0.788 164 E HN 0.429 nan 8.360 nan 0.000 0.521 165 K N 0.256 120.646 120.400 -0.016 0.000 2.426 165 K HA 0.070 4.391 4.320 0.001 0.000 0.193 165 K C -0.036 176.553 176.600 -0.018 0.000 1.028 165 K CA -0.232 56.043 56.287 -0.020 0.000 1.047 165 K CB 0.245 32.729 32.500 -0.026 0.000 0.821 165 K HN 0.168 nan 8.250 nan 0.000 0.513 166 N N 2.085 120.777 118.700 -0.013 0.000 2.447 166 N HA 0.007 4.747 4.740 0.001 0.000 0.263 166 N C -0.780 174.724 175.510 -0.010 0.000 1.226 166 N CA 0.755 53.800 53.050 -0.008 0.000 0.906 166 N CB 0.899 39.385 38.487 -0.002 0.000 1.060 166 N HN -0.087 nan 8.380 nan 0.000 0.468 167 T N 2.648 117.196 114.554 -0.011 0.000 2.928 167 T HA 0.426 4.776 4.350 0.001 0.000 0.296 167 T C -2.257 172.430 174.700 -0.023 0.000 1.000 167 T CA -1.015 61.072 62.100 -0.022 0.000 0.989 167 T CB 1.581 70.428 68.868 -0.035 0.000 1.005 167 T HN 0.264 nan 8.240 nan 0.000 0.442 168 P HA 0.582 nan 4.420 nan 0.000 0.269 168 P C -1.280 175.975 177.300 -0.076 0.000 1.215 168 P CA -0.557 62.526 63.100 -0.028 0.000 0.780 168 P CB 0.420 32.104 31.700 -0.027 0.000 0.898 169 A N 1.728 124.502 122.820 -0.077 0.000 2.356 169 A HA 0.591 4.912 4.320 0.001 0.000 0.310 169 A C -0.946 176.448 177.584 -0.316 0.000 1.075 169 A CA -0.521 51.373 52.037 -0.238 0.000 0.746 169 A CB 1.211 20.128 19.000 -0.137 0.000 1.221 169 A HN 0.477 nan 8.150 nan 0.000 0.443 170 Q N 0.237 119.701 119.800 -0.560 0.000 2.377 170 Q HA 0.711 5.051 4.340 0.001 0.000 0.271 170 Q C -1.657 173.915 176.000 -0.714 0.000 1.077 170 Q CA 0.134 55.692 55.803 -0.408 0.000 0.820 170 Q CB 1.958 30.568 28.738 -0.214 0.000 1.347 170 Q HN 0.732 nan 8.270 nan 0.000 0.444 171 W N -0.317 120.929 121.300 -0.090 0.000 2.915 171 W HA 0.708 5.367 4.660 -0.002 0.000 0.337 171 W C 0.705 177.187 176.519 -0.063 0.000 1.102 171 W CA -0.563 56.722 57.345 -0.101 0.000 1.224 171 W CB 1.301 30.683 29.460 -0.131 0.000 1.416 171 W HN 0.675 nan 8.180 nan 0.000 0.503 172 R N 0.495 121.087 120.500 0.153 0.000 2.507 172 R HA 0.104 4.444 4.340 0.001 0.000 0.230 172 R C 0.007 176.358 176.300 0.085 0.000 0.897 172 R CA 0.372 56.524 56.100 0.086 0.000 1.006 172 R CB -0.259 30.061 30.300 0.033 0.000 1.341 172 R HN 0.446 nan 8.270 nan 0.000 0.604 173 D N 2.173 122.639 120.400 0.110 0.000 2.383 173 D HA -0.013 4.627 4.640 0.001 0.000 0.245 173 D C 0.215 176.556 176.300 0.069 0.000 1.263 173 D CA -0.000 54.049 54.000 0.082 0.000 0.936 173 D CB 0.807 41.660 40.800 0.089 0.000 1.053 173 D HN 0.501 nan 8.370 nan 0.000 0.507 174 D N 3.292 123.720 120.400 0.047 0.000 2.264 174 D HA -0.182 4.458 4.640 0.001 0.000 0.208 174 D C 1.836 178.147 176.300 0.018 0.000 0.966 174 D CA 0.353 54.370 54.000 0.029 0.000 0.864 174 D CB -0.013 40.800 40.800 0.022 0.000 0.933 174 D HN 0.444 nan 8.370 nan 0.000 0.499 175 L N -0.058 121.179 121.223 0.023 0.000 2.465 175 L HA 0.012 4.353 4.340 0.001 0.000 0.224 175 L C 1.261 178.141 176.870 0.017 0.000 1.145 175 L CA 0.774 55.624 54.840 0.016 0.000 0.834 175 L CB -0.119 41.950 42.059 0.018 0.000 0.944 175 L HN -0.067 nan 8.230 nan 0.000 0.451 176 E N 0.082 120.299 120.200 0.027 0.000 2.758 176 E HA 0.255 4.605 4.350 0.001 0.000 0.215 176 E C 0.377 176.991 176.600 0.023 0.000 0.985 176 E CA -0.101 56.322 56.400 0.038 0.000 1.102 176 E CB 0.648 30.392 29.700 0.074 0.000 1.042 176 E HN 0.168 nan 8.360 nan 0.000 0.480 177 A N 1.459 124.265 122.820 -0.024 0.000 2.566 177 A HA 0.090 4.410 4.320 0.001 0.000 0.245 177 A C -0.018 177.527 177.584 -0.064 0.000 1.056 177 A CA 0.051 52.023 52.037 -0.109 0.000 0.757 177 A CB -0.375 18.573 19.000 -0.085 0.000 0.979 177 A HN 0.012 nan 8.150 nan 0.000 0.508 178 F N 1.851 121.476 119.950 -0.541 0.000 2.563 178 F HA 0.068 4.596 4.527 0.002 0.000 0.363 178 F C 1.493 177.111 175.800 -0.302 0.000 1.123 178 F CA -0.413 57.319 58.000 -0.448 0.000 1.307 178 F CB 0.235 38.868 39.000 -0.611 0.000 1.115 178 F HN 0.522 nan 8.300 nan 0.000 0.592 179 L N 1.412 122.596 121.223 -0.065 0.000 2.275 179 L HA -0.158 4.182 4.340 0.001 0.000 0.215 179 L C 1.904 178.751 176.870 -0.038 0.000 1.119 179 L CA 1.578 56.377 54.840 -0.069 0.000 0.790 179 L CB -0.563 41.438 42.059 -0.097 0.000 0.919 179 L HN 0.797 nan 8.230 nan 0.000 0.443 180 T N -3.591 110.959 114.554 -0.006 0.000 3.134 180 T HA 0.453 4.804 4.350 0.001 0.000 0.260 180 T C 0.593 175.320 174.700 0.046 0.000 1.027 180 T CA -0.073 62.043 62.100 0.026 0.000 0.913 180 T CB 0.100 68.997 68.868 0.048 0.000 1.046 180 T HN 0.133 nan 8.240 nan 0.000 0.553 181 A N 1.386 124.198 122.820 -0.013 0.000 2.386 181 A HA 0.578 4.899 4.320 0.001 0.000 0.248 181 A C 0.808 178.422 177.584 0.050 0.000 1.082 181 A CA -0.324 51.699 52.037 -0.024 0.000 0.789 181 A CB 0.039 18.834 19.000 -0.342 0.000 1.025 181 A HN 0.399 nan 8.150 nan 0.000 0.490 182 T N 0.000 114.626 114.554 0.120 0.000 3.816 182 T HA 0.000 4.350 4.350 0.001 0.000 0.228 182 T CA 0.000 62.156 62.100 0.093 0.000 1.349 182 T CB 0.000 68.927 68.868 0.099 0.000 0.612 182 T HN 0.000 nan 8.240 nan 0.000 0.658