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 1ap2_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVRPGASVKL ScTASGFNIK DDFMHWVKQR PEQGLEWIGR DATA SEQUENCE IDPANDNTKY APKFQDKATI IADTSSNTAY LQLSSLTSED TAVYYcARRE DATA SEQUENCE VYSYYSPLDV WGAGTTVTVP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.656 176.600 0.093 0.000 1.382 1 E CA 0.000 56.434 56.400 0.056 0.000 0.976 1 E CB 0.000 29.728 29.700 0.047 0.000 0.812 2 V N -0.627 119.360 119.914 0.122 0.000 2.547 2 V HA 0.818 4.939 4.120 0.003 0.000 0.299 2 V C -0.216 176.002 176.094 0.206 0.000 1.040 2 V CA -0.509 61.932 62.300 0.234 0.000 0.913 2 V CB 1.706 33.691 31.823 0.270 0.000 0.992 2 V HN 0.503 nan 8.190 nan 0.000 0.449 3 Q N 2.220 122.154 119.800 0.224 0.000 2.340 3 Q HA 0.592 4.934 4.340 0.003 0.000 0.276 3 Q C -2.099 173.968 176.000 0.112 0.000 1.048 3 Q CA -0.799 55.089 55.803 0.142 0.000 0.832 3 Q CB 2.807 31.587 28.738 0.070 0.000 1.373 3 Q HN 0.844 nan 8.270 nan 0.000 0.409 4 L N 3.517 124.802 121.223 0.105 0.000 2.313 4 L HA 0.296 4.638 4.340 0.003 0.000 0.273 4 L C -0.460 176.425 176.870 0.025 0.000 1.028 4 L CA -0.109 54.761 54.840 0.050 0.000 0.871 4 L CB 1.383 43.481 42.059 0.065 0.000 1.242 4 L HN 0.378 nan 8.230 nan 0.000 0.434 5 Q N 3.672 123.467 119.800 -0.008 0.000 2.295 5 Q HA 0.322 4.664 4.340 0.003 0.000 0.259 5 Q C -0.768 175.235 176.000 0.006 0.000 0.976 5 Q CA -0.213 55.592 55.803 0.004 0.000 0.923 5 Q CB 1.378 30.110 28.738 -0.010 0.000 1.185 5 Q HN 0.522 nan 8.270 nan 0.000 0.410 6 Q N 1.114 120.936 119.800 0.037 0.000 2.301 6 Q HA 0.362 4.704 4.340 0.003 0.000 0.267 6 Q C -0.190 175.849 176.000 0.065 0.000 1.035 6 Q CA -0.598 55.241 55.803 0.061 0.000 0.856 6 Q CB 1.991 30.784 28.738 0.091 0.000 1.337 6 Q HN 0.770 nan 8.270 nan 0.000 0.450 7 S N 0.058 115.806 115.700 0.081 0.000 2.606 7 S HA 0.380 4.852 4.470 0.003 0.000 0.257 7 S C 0.600 175.236 174.600 0.061 0.000 1.327 7 S CA -0.463 57.778 58.200 0.068 0.000 0.984 7 S CB 0.418 63.665 63.200 0.079 0.000 0.941 7 S HN 0.708 nan 8.310 nan 0.000 0.576 8 G N -0.396 108.432 108.800 0.047 0.000 2.651 8 G HA2 0.511 4.473 3.960 0.003 0.000 0.260 8 G HA3 0.511 4.473 3.960 0.003 0.000 0.260 8 G C 0.276 175.199 174.900 0.038 0.000 1.216 8 G CA -0.508 44.616 45.100 0.040 0.000 0.913 8 G HN 1.187 nan 8.290 nan 0.000 0.535 9 A N -0.587 122.253 122.820 0.034 0.000 2.429 9 A HA 0.512 4.834 4.320 0.003 0.000 0.242 9 A C 0.319 177.916 177.584 0.021 0.000 1.088 9 A CA 0.175 52.231 52.037 0.032 0.000 0.784 9 A CB 0.250 19.269 19.000 0.031 0.000 1.038 9 A HN 0.585 nan 8.150 nan 0.000 0.501 10 E N 0.080 120.291 120.200 0.017 0.000 2.340 10 E HA 0.441 4.793 4.350 0.003 0.000 0.273 10 E C -1.648 174.956 176.600 0.007 0.000 0.891 10 E CA -0.667 55.734 56.400 0.002 0.000 0.757 10 E CB 2.184 31.871 29.700 -0.022 0.000 1.231 10 E HN 0.459 nan 8.360 nan 0.000 0.439 11 L N 2.995 124.219 121.223 0.002 0.000 2.471 11 L HA 0.385 4.726 4.340 0.003 0.000 0.263 11 L C -1.353 175.515 176.870 -0.004 0.000 0.985 11 L CA -0.618 54.225 54.840 0.005 0.000 0.868 11 L CB 1.076 43.139 42.059 0.008 0.000 1.203 11 L HN 0.318 nan 8.230 nan 0.000 0.429 12 V N 3.183 123.093 119.914 -0.006 0.000 2.919 12 V HA 0.633 4.755 4.120 0.003 0.000 0.316 12 V C 0.341 176.431 176.094 -0.008 0.000 1.077 12 V CA -1.123 61.169 62.300 -0.013 0.000 0.977 12 V CB 2.130 33.938 31.823 -0.026 0.000 1.039 12 V HN 0.638 nan 8.190 nan 0.000 0.441 13 R N 1.426 121.919 120.500 -0.011 0.000 2.459 13 R HA 0.406 4.748 4.340 0.003 0.000 0.281 13 R C -2.590 173.705 176.300 -0.009 0.000 1.050 13 R CA -1.851 54.244 56.100 -0.007 0.000 1.055 13 R CB 1.211 31.506 30.300 -0.009 0.000 1.045 13 R HN 0.477 nan 8.270 nan 0.000 0.495 14 P HA -0.026 nan 4.420 nan 0.000 0.261 14 P C 0.566 177.859 177.300 -0.011 0.000 1.183 14 P CA 0.925 64.022 63.100 -0.005 0.000 0.761 14 P CB 0.428 32.127 31.700 -0.002 0.000 0.785 15 G N 1.805 110.596 108.800 -0.015 0.000 2.259 15 G HA2 -0.128 3.834 3.960 0.003 0.000 0.217 15 G HA3 -0.128 3.834 3.960 0.003 0.000 0.217 15 G C 0.445 175.329 174.900 -0.027 0.000 1.001 15 G CA -0.005 45.082 45.100 -0.020 0.000 0.627 15 G HN 0.836 nan 8.290 nan 0.000 0.501 16 A N 0.160 122.964 122.820 -0.028 0.000 2.296 16 A HA 0.829 5.151 4.320 0.003 0.000 0.264 16 A C 0.769 178.325 177.584 -0.048 0.000 1.097 16 A CA 1.109 53.124 52.037 -0.036 0.000 0.811 16 A CB 0.796 19.776 19.000 -0.033 0.000 1.072 16 A HN 1.003 nan 8.150 nan 0.000 0.495 17 S N -1.842 113.823 115.700 -0.058 0.000 2.758 17 S HA 0.725 5.197 4.470 0.003 0.000 0.292 17 S C -0.874 173.673 174.600 -0.088 0.000 1.131 17 S CA -0.420 57.734 58.200 -0.076 0.000 0.997 17 S CB 1.411 64.564 63.200 -0.079 0.000 1.111 17 S HN 1.068 nan 8.310 nan 0.000 0.552 18 V N 1.322 121.166 119.914 -0.117 0.000 3.023 18 V HA 0.468 4.590 4.120 0.003 0.000 0.294 18 V C -1.492 174.506 176.094 -0.161 0.000 1.324 18 V CA -0.663 61.559 62.300 -0.131 0.000 0.979 18 V CB 2.334 34.068 31.823 -0.149 0.000 1.093 18 V HN 0.787 nan 8.190 nan 0.000 0.434 19 K N 3.975 124.297 120.400 -0.130 0.000 2.292 19 K HA 0.744 5.066 4.320 0.003 0.000 0.257 19 K C -1.819 174.747 176.600 -0.057 0.000 0.940 19 K CA -0.685 55.535 56.287 -0.111 0.000 0.811 19 K CB 1.720 34.160 32.500 -0.101 0.000 1.120 19 K HN 0.380 nan 8.250 nan 0.000 0.428 20 L N 1.990 123.167 121.223 -0.077 0.000 2.346 20 L HA 0.452 4.794 4.340 0.003 0.000 0.274 20 L C -0.350 176.634 176.870 0.189 0.000 1.007 20 L CA -0.348 54.490 54.840 -0.003 0.000 0.818 20 L CB 1.871 43.831 42.059 -0.165 0.000 1.284 20 L HN 0.648 nan 8.230 nan 0.000 0.424 21 S N 0.037 115.869 115.700 0.220 0.000 2.532 21 S HA 0.636 5.107 4.470 0.003 0.000 0.301 21 S C -0.627 174.043 174.600 0.117 0.000 1.083 21 S CA -0.792 57.459 58.200 0.084 0.000 1.025 21 S CB 1.725 64.918 63.200 -0.011 0.000 1.056 21 S HN 0.680 nan 8.310 nan 0.000 0.494 22 c N 3.413 122.008 118.600 -0.008 0.000 2.653 22 c HA 0.586 5.158 4.570 0.003 0.000 0.291 22 c C 0.041 174.042 174.090 -0.147 0.000 1.064 22 c CA -0.175 56.105 56.329 -0.083 0.000 1.469 22 c CB -1.120 41.239 42.510 -0.252 0.000 1.861 22 c HN 0.950 nan 8.230 nan 0.000 0.434 23 T N 4.253 118.730 114.554 -0.128 0.000 2.869 23 T HA 0.584 4.935 4.350 0.003 0.000 0.295 23 T C 0.366 174.962 174.700 -0.173 0.000 0.987 23 T CA -0.017 61.994 62.100 -0.149 0.000 1.109 23 T CB 1.282 70.084 68.868 -0.110 0.000 0.932 23 T HN 0.970 nan 8.240 nan 0.000 0.518 24 A N 2.664 125.321 122.820 -0.272 0.000 2.312 24 A HA 0.704 5.026 4.320 0.003 0.000 0.326 24 A C -0.042 177.246 177.584 -0.494 0.000 1.172 24 A CA -0.741 50.996 52.037 -0.500 0.000 0.821 24 A CB 0.723 19.167 19.000 -0.925 0.000 1.166 24 A HN 0.747 nan 8.150 nan 0.000 0.493 25 S N 0.361 115.798 115.700 -0.438 0.000 2.594 25 S HA 0.679 5.150 4.470 0.003 0.000 0.296 25 S C 0.562 175.072 174.600 -0.151 0.000 1.124 25 S CA -0.038 58.016 58.200 -0.242 0.000 1.011 25 S CB 1.452 64.594 63.200 -0.097 0.000 1.016 25 S HN 2.322 nan 8.310 nan 0.000 0.485 26 G N 1.465 110.212 108.800 -0.088 0.000 2.159 26 G HA2 -0.116 3.845 3.960 0.003 0.000 0.227 26 G HA3 -0.116 3.845 3.960 0.003 0.000 0.227 26 G C -0.241 174.810 174.900 0.251 0.000 0.986 26 G CA 0.195 45.352 45.100 0.096 0.000 0.651 26 G HN 1.584 nan 8.290 nan 0.000 0.523 27 F N -1.785 118.164 119.950 -0.001 0.000 2.740 27 F HA 0.624 5.155 4.527 0.006 0.000 0.312 27 F C -1.217 174.586 175.800 0.005 0.000 1.121 27 F CA -1.489 56.512 58.000 0.002 0.000 0.977 27 F CB 0.361 39.362 39.000 0.002 0.000 1.265 27 F HN 0.076 nan 8.300 nan 0.000 0.443 28 N N 3.547 122.337 118.700 0.150 0.000 2.408 28 N HA 0.263 5.005 4.740 0.003 0.000 0.257 28 N C 1.126 176.745 175.510 0.182 0.000 1.064 28 N CA -0.459 52.631 53.050 0.066 0.000 0.952 28 N CB 1.020 39.546 38.487 0.066 0.000 1.093 28 N HN 0.918 nan 8.380 nan 0.000 0.490 29 I N 0.933 121.562 120.570 0.099 0.000 2.623 29 I HA -0.150 4.022 4.170 0.003 0.000 0.261 29 I C 1.308 177.529 176.117 0.173 0.000 1.204 29 I CA 1.213 62.621 61.300 0.179 0.000 1.444 29 I CB -0.032 38.010 38.000 0.071 0.000 1.094 29 I HN 0.412 nan 8.210 nan 0.000 0.451 30 K N 1.118 121.601 120.400 0.139 0.000 2.643 30 K HA -0.064 4.258 4.320 0.003 0.000 0.193 30 K C 0.083 176.806 176.600 0.205 0.000 1.027 30 K CA 0.711 57.084 56.287 0.144 0.000 1.033 30 K CB -0.002 32.563 32.500 0.108 0.000 0.827 30 K HN 0.583 nan 8.250 nan 0.000 0.500 31 D N -0.266 120.274 120.400 0.233 0.000 2.516 31 D HA 0.069 4.711 4.640 0.003 0.000 0.241 31 D C -0.795 175.637 176.300 0.220 0.000 1.246 31 D CA 0.040 54.207 54.000 0.279 0.000 0.808 31 D CB 0.771 41.715 40.800 0.239 0.000 1.147 31 D HN 0.151 nan 8.370 nan 0.000 0.527 32 D N -0.409 120.131 120.400 0.233 0.000 2.490 32 D HA 0.362 5.004 4.640 0.003 0.000 0.232 32 D C -0.843 175.683 176.300 0.377 0.000 1.053 32 D CA -0.497 53.623 54.000 0.199 0.000 0.914 32 D CB 1.590 42.477 40.800 0.145 0.000 1.431 32 D HN -0.259 nan 8.370 nan 0.000 0.483 33 F N 1.263 121.236 119.950 0.038 0.000 2.410 33 F HA 0.382 4.910 4.527 0.003 0.000 0.349 33 F C -0.213 175.643 175.800 0.094 0.000 1.117 33 F CA -0.982 57.049 58.000 0.051 0.000 1.104 33 F CB 1.100 40.167 39.000 0.113 0.000 1.122 33 F HN 0.054 nan 8.300 nan 0.000 0.483 34 M N 4.928 124.576 119.600 0.080 0.000 2.063 34 M HA 0.248 4.730 4.480 0.003 0.000 0.348 34 M C -0.512 175.730 176.300 -0.096 0.000 1.180 34 M CA -0.428 54.868 55.300 -0.005 0.000 1.059 34 M CB 0.139 32.706 32.600 -0.055 0.000 1.544 34 M HN 0.476 nan 8.290 nan 0.000 0.447 35 H N 1.136 120.101 119.070 -0.175 0.000 2.544 35 H HA 0.604 5.162 4.556 0.003 0.000 0.342 35 H C -1.276 173.849 175.328 -0.339 0.000 1.185 35 H CA 0.069 56.066 56.048 -0.086 0.000 1.264 35 H CB 1.181 30.996 29.762 0.088 0.000 1.607 35 H HN 0.622 nan 8.280 nan 0.000 0.550 36 W N 0.716 121.996 121.300 -0.033 0.000 2.900 36 W HA 0.560 5.220 4.660 0.000 0.000 0.336 36 W C -1.383 175.080 176.519 -0.092 0.000 1.064 36 W CA -0.546 56.755 57.345 -0.074 0.000 1.237 36 W CB 1.606 30.986 29.460 -0.133 0.000 1.391 36 W HN 0.239 nan 8.180 nan 0.000 0.468 37 V N 3.534 123.612 119.914 0.273 0.000 2.680 37 V HA 0.499 4.621 4.120 0.003 0.000 0.309 37 V C -0.309 175.904 176.094 0.199 0.000 1.052 37 V CA -1.434 61.013 62.300 0.244 0.000 0.908 37 V CB 1.811 33.860 31.823 0.376 0.000 1.001 37 V HN 0.400 nan 8.190 nan 0.000 0.431 38 K N 3.554 123.963 120.400 0.015 0.000 2.207 38 K HA 0.660 4.981 4.320 0.003 0.000 0.255 38 K C -1.026 175.539 176.600 -0.059 0.000 0.941 38 K CA -0.589 55.559 56.287 -0.232 0.000 0.825 38 K CB 1.958 34.246 32.500 -0.353 0.000 1.119 38 K HN 0.806 nan 8.250 nan 0.000 0.430 39 Q N 4.517 124.234 119.800 -0.137 0.000 2.294 39 Q HA 0.275 4.617 4.340 0.003 0.000 0.264 39 Q C -1.219 174.757 176.000 -0.040 0.000 0.992 39 Q CA -0.743 55.072 55.803 0.020 0.000 0.747 39 Q CB 1.355 30.215 28.738 0.203 0.000 1.262 39 Q HN 0.589 nan 8.270 nan 0.000 0.452 40 R N 3.470 123.970 120.500 0.001 0.000 2.543 40 R HA 0.260 4.602 4.340 0.003 0.000 0.268 40 R C -1.790 174.528 176.300 0.029 0.000 1.067 40 R CA -1.836 54.269 56.100 0.008 0.000 1.142 40 R CB 0.236 30.554 30.300 0.030 0.000 1.110 40 R HN 0.492 nan 8.270 nan 0.000 0.549 41 P HA -0.235 nan 4.420 nan 0.000 0.218 41 P C 0.392 177.713 177.300 0.035 0.000 1.147 41 P CA 1.391 64.510 63.100 0.032 0.000 0.827 41 P CB 0.240 31.957 31.700 0.029 0.000 0.778 42 E N -0.776 119.446 120.200 0.036 0.000 2.017 42 E HA -0.241 4.111 4.350 0.003 0.000 0.220 42 E C 1.833 178.456 176.600 0.038 0.000 1.032 42 E CA 2.258 58.680 56.400 0.037 0.000 0.888 42 E CB -0.213 29.513 29.700 0.043 0.000 0.801 42 E HN 0.320 nan 8.360 nan 0.000 0.503 43 Q N -2.926 116.902 119.800 0.047 0.000 7.883 43 Q HA -0.047 4.294 4.340 0.003 0.000 0.366 43 Q C 0.458 176.492 176.000 0.055 0.000 0.942 43 Q CA 0.791 56.621 55.803 0.046 0.000 0.542 43 Q CB -0.917 27.839 28.738 0.031 0.000 0.207 43 Q HN 0.269 nan 8.270 nan 0.000 0.892 44 G N 3.440 112.275 108.800 0.059 0.000 2.380 44 G HA2 0.430 4.391 3.960 0.003 0.000 0.242 44 G HA3 0.430 4.391 3.960 0.003 0.000 0.242 44 G C -0.076 174.886 174.900 0.104 0.000 1.298 44 G CA -0.113 45.031 45.100 0.073 0.000 0.878 44 G HN 0.159 nan 8.290 nan 0.000 0.542 45 L N 1.424 122.720 121.223 0.122 0.000 2.379 45 L HA 0.470 4.811 4.340 0.003 0.000 0.269 45 L C 0.350 177.344 176.870 0.208 0.000 1.084 45 L CA -0.394 54.552 54.840 0.176 0.000 0.802 45 L CB 1.252 43.428 42.059 0.195 0.000 1.175 45 L HN 0.536 nan 8.230 nan 0.000 0.448 46 E N 1.141 121.484 120.200 0.239 0.000 2.260 46 E HA 0.124 4.476 4.350 0.003 0.000 0.266 46 E C -1.688 175.092 176.600 0.300 0.000 0.887 46 E CA -0.700 55.877 56.400 0.296 0.000 0.777 46 E CB 1.829 31.739 29.700 0.351 0.000 1.205 46 E HN 0.390 nan 8.360 nan 0.000 0.414 47 W N 4.229 125.631 121.300 0.170 0.000 2.210 47 W HA 0.185 4.847 4.660 0.003 0.000 0.330 47 W C -0.007 176.559 176.519 0.078 0.000 1.334 47 W CA 0.196 57.621 57.345 0.134 0.000 1.227 47 W CB 0.433 29.990 29.460 0.163 0.000 1.178 47 W HN 0.670 nan 8.180 nan 0.000 0.560 48 I N 3.787 123.987 120.570 -0.616 0.000 3.039 48 I HA 0.418 4.590 4.170 0.003 0.000 0.270 48 I C 1.329 176.918 176.117 -0.880 0.000 1.150 48 I CA 0.891 61.733 61.300 -0.764 0.000 1.448 48 I CB -0.180 37.398 38.000 -0.705 0.000 1.197 48 I HN 0.566 nan 8.210 nan 0.000 0.450 49 G N 0.479 108.407 108.800 -1.453 0.000 2.320 49 G HA2 0.454 4.416 3.960 0.003 0.000 0.297 49 G HA3 0.454 4.416 3.960 0.003 0.000 0.297 49 G C -1.549 172.891 174.900 -0.767 0.000 1.344 49 G CA -0.879 43.367 45.100 -1.424 0.000 0.851 49 G HN 0.196 nan 8.290 nan 0.000 0.567 50 R N -1.160 119.046 120.500 -0.490 0.000 2.922 50 R HA 0.925 5.267 4.340 0.003 0.000 0.256 50 R C -0.951 175.073 176.300 -0.459 0.000 1.138 50 R CA -1.007 54.821 56.100 -0.453 0.000 0.995 50 R CB 1.878 31.774 30.300 -0.674 0.000 1.226 50 R HN 0.963 nan 8.270 nan 0.000 0.481 51 I N -0.539 119.741 120.570 -0.483 0.000 2.908 51 I HA 0.289 4.461 4.170 0.003 0.000 0.300 51 I C -1.685 174.065 176.117 -0.611 0.000 1.385 51 I CA -0.806 60.224 61.300 -0.450 0.000 1.004 51 I CB 2.744 40.603 38.000 -0.235 0.000 1.309 51 I HN 0.775 nan 8.210 nan 0.000 0.449 52 D N 6.992 127.070 120.400 -0.537 0.000 2.472 52 D HA 0.377 5.019 4.640 0.003 0.000 0.234 52 D C -2.030 174.184 176.300 -0.143 0.000 1.088 52 D CA -2.122 51.604 54.000 -0.457 0.000 0.882 52 D CB 1.855 42.410 40.800 -0.409 0.000 1.037 52 D HN 0.158 nan 8.370 nan 0.000 0.520 53 P HA -0.135 nan 4.420 nan 0.000 0.218 53 P C 0.931 178.251 177.300 0.033 0.000 1.146 53 P CA 0.958 64.062 63.100 0.006 0.000 0.813 53 P CB 0.399 32.124 31.700 0.042 0.000 0.778 54 A N -0.270 122.585 122.820 0.059 0.000 1.854 54 A HA -0.147 4.175 4.320 0.003 0.000 0.214 54 A C 2.080 179.694 177.584 0.049 0.000 1.192 54 A CA 1.548 53.632 52.037 0.078 0.000 0.611 54 A CB -1.062 18.013 19.000 0.126 0.000 0.832 54 A HN 0.198 nan 8.150 nan 0.000 0.442 55 N N -2.006 116.711 118.700 0.029 0.000 2.415 55 N HA 0.008 4.750 4.740 0.003 0.000 0.174 55 N C -0.300 175.205 175.510 -0.008 0.000 1.048 55 N CA 0.825 53.884 53.050 0.014 0.000 0.895 55 N CB 0.374 38.870 38.487 0.015 0.000 1.036 55 N HN 0.343 nan 8.380 nan 0.000 0.449 56 D N -0.139 120.240 120.400 -0.035 0.000 2.926 56 D HA -0.095 4.547 4.640 0.003 0.000 0.199 56 D C -0.962 175.295 176.300 -0.071 0.000 0.996 56 D CA 0.420 54.394 54.000 -0.044 0.000 1.001 56 D CB -1.468 39.324 40.800 -0.013 0.000 1.060 56 D HN 0.167 nan 8.370 nan 0.000 0.444 57 N N 0.462 119.102 118.700 -0.100 0.000 2.530 57 N HA 0.410 5.152 4.740 0.003 0.000 0.273 57 N C 0.295 175.684 175.510 -0.203 0.000 1.173 57 N CA 0.532 53.514 53.050 -0.113 0.000 0.967 57 N CB 0.994 39.428 38.487 -0.088 0.000 1.109 57 N HN 0.277 nan 8.380 nan 0.000 0.453 58 T N -1.803 112.638 114.554 -0.190 0.000 2.927 58 T HA 0.713 5.065 4.350 0.003 0.000 0.286 58 T C -0.440 174.072 174.700 -0.314 0.000 1.040 58 T CA -0.842 61.050 62.100 -0.346 0.000 1.010 58 T CB 1.875 70.474 68.868 -0.448 0.000 1.177 58 T HN 0.260 nan 8.240 nan 0.000 0.546 59 K N 0.733 120.843 120.400 -0.484 0.000 2.707 59 K HA 0.426 4.748 4.320 0.003 0.000 0.283 59 K C -2.172 174.226 176.600 -0.336 0.000 1.105 59 K CA -0.433 55.738 56.287 -0.194 0.000 1.018 59 K CB 0.313 32.858 32.500 0.074 0.000 1.315 59 K HN 0.707 nan 8.250 nan 0.000 0.495 60 Y N 0.830 121.100 120.300 -0.050 0.000 2.519 60 Y HA 0.744 5.295 4.550 0.002 0.000 0.324 60 Y C 0.706 176.605 175.900 -0.002 0.000 1.214 60 Y CA -1.196 56.807 58.100 -0.161 0.000 1.260 60 Y CB 1.375 39.789 38.460 -0.076 0.000 1.311 60 Y HN 0.531 nan 8.280 nan 0.000 0.505 61 A N 1.524 124.462 122.820 0.198 0.000 2.331 61 A HA 0.384 4.706 4.320 0.003 0.000 0.283 61 A C -1.920 175.817 177.584 0.255 0.000 1.142 61 A CA -1.555 50.687 52.037 0.342 0.000 0.812 61 A CB 0.168 19.461 19.000 0.488 0.000 1.074 61 A HN 0.620 nan 8.150 nan 0.000 0.497 62 P HA -0.249 nan 4.420 nan 0.000 0.217 62 P C 1.024 178.335 177.300 0.019 0.000 1.151 62 P CA 2.071 65.229 63.100 0.097 0.000 0.849 62 P CB 0.079 31.829 31.700 0.083 0.000 0.787 63 K N -2.735 117.643 120.400 -0.036 0.000 2.418 63 K HA 0.049 4.370 4.320 0.003 0.000 0.195 63 K C 1.184 177.562 176.600 -0.370 0.000 1.035 63 K CA 1.047 57.197 56.287 -0.228 0.000 1.003 63 K CB -0.516 31.775 32.500 -0.348 0.000 0.793 63 K HN 0.092 nan 8.250 nan 0.000 0.494 64 F N 2.090 122.043 119.950 0.005 0.000 2.602 64 F HA 0.100 4.629 4.527 0.003 0.000 0.284 64 F C 2.468 178.195 175.800 -0.122 0.000 1.111 64 F CA 0.097 58.079 58.000 -0.031 0.000 1.405 64 F CB -0.159 38.838 39.000 -0.005 0.000 1.121 64 F HN 0.044 nan 8.300 nan 0.000 0.603 65 Q N 0.541 120.360 119.800 0.032 0.000 2.197 65 Q HA -0.299 4.042 4.340 0.003 0.000 0.211 65 Q C 0.347 176.154 176.000 -0.322 0.000 0.993 65 Q CA 2.482 58.125 55.803 -0.266 0.000 0.883 65 Q CB -0.802 27.879 28.738 -0.096 0.000 0.916 65 Q HN 0.340 nan 8.270 nan 0.000 0.418 66 D N -0.083 120.220 120.400 -0.161 0.000 2.434 66 D HA 0.101 4.742 4.640 0.003 0.000 0.232 66 D C 0.770 177.001 176.300 -0.116 0.000 1.166 66 D CA 0.361 54.275 54.000 -0.142 0.000 0.830 66 D CB 0.359 41.102 40.800 -0.095 0.000 0.960 66 D HN 0.508 nan 8.370 nan 0.000 0.497 67 K N -1.534 118.797 120.400 -0.115 0.000 2.705 67 K HA 0.322 4.643 4.320 0.003 0.000 0.197 67 K C -0.074 176.475 176.600 -0.086 0.000 1.624 67 K CA -0.287 55.961 56.287 -0.065 0.000 1.197 67 K CB 0.546 33.053 32.500 0.012 0.000 1.603 67 K HN -0.033 nan 8.250 nan 0.000 0.597 68 A N 0.943 123.699 122.820 -0.108 0.000 2.306 68 A HA 0.690 5.012 4.320 0.003 0.000 0.330 68 A C -0.922 176.543 177.584 -0.198 0.000 1.146 68 A CA -0.431 51.529 52.037 -0.129 0.000 0.827 68 A CB 1.455 20.422 19.000 -0.055 0.000 1.178 68 A HN 0.194 nan 8.150 nan 0.000 0.490 69 T N 2.194 116.693 114.554 -0.091 0.000 3.031 69 T HA 0.415 4.767 4.350 0.003 0.000 0.305 69 T C -0.659 174.060 174.700 0.033 0.000 0.985 69 T CA 0.026 62.140 62.100 0.024 0.000 1.008 69 T CB 0.452 69.286 68.868 -0.056 0.000 1.005 69 T HN 0.456 nan 8.240 nan 0.000 0.444 70 I N 4.471 125.127 120.570 0.142 0.000 2.297 70 I HA 0.419 4.590 4.170 0.003 0.000 0.291 70 I C -0.471 175.680 176.117 0.058 0.000 1.033 70 I CA -0.567 60.741 61.300 0.014 0.000 1.253 70 I CB 0.701 38.684 38.000 -0.029 0.000 1.396 70 I HN 0.472 nan 8.210 nan 0.000 0.476 71 I N 5.616 126.252 120.570 0.110 0.000 2.648 71 I HA 0.721 4.893 4.170 0.003 0.000 0.304 71 I C 0.044 176.290 176.117 0.214 0.000 1.009 71 I CA -0.292 61.092 61.300 0.140 0.000 1.114 71 I CB 1.978 40.049 38.000 0.118 0.000 1.293 71 I HN 0.571 nan 8.210 nan 0.000 0.449 72 A N 2.347 125.262 122.820 0.157 0.000 2.422 72 A HA 0.672 4.994 4.320 0.003 0.000 0.302 72 A C -1.557 176.107 177.584 0.133 0.000 1.041 72 A CA -0.414 51.702 52.037 0.131 0.000 0.708 72 A CB 1.275 20.308 19.000 0.056 0.000 1.257 72 A HN 0.626 nan 8.150 nan 0.000 0.414 73 D N 2.178 122.658 120.400 0.135 0.000 2.438 73 D HA 0.329 4.971 4.640 0.003 0.000 0.257 73 D C 1.154 177.488 176.300 0.057 0.000 1.148 73 D CA 0.173 54.244 54.000 0.118 0.000 0.902 73 D CB 0.820 41.738 40.800 0.198 0.000 1.062 73 D HN 0.387 nan 8.370 nan 0.000 0.518 74 T N 0.464 115.043 114.554 0.042 0.000 2.720 74 T HA -0.229 4.123 4.350 0.003 0.000 0.268 74 T C 1.903 176.614 174.700 0.018 0.000 1.037 74 T CA 1.554 63.669 62.100 0.026 0.000 1.144 74 T CB -0.281 68.605 68.868 0.031 0.000 0.864 74 T HN 0.403 nan 8.240 nan 0.000 0.444 75 S N 1.940 117.656 115.700 0.026 0.000 2.440 75 S HA -0.147 4.325 4.470 0.003 0.000 0.240 75 S C 1.880 176.489 174.600 0.015 0.000 1.014 75 S CA 1.582 59.794 58.200 0.020 0.000 0.980 75 S CB -0.530 62.685 63.200 0.026 0.000 0.775 75 S HN 0.698 nan 8.310 nan 0.000 0.499 76 S N -0.643 115.068 115.700 0.018 0.000 2.666 76 S HA 0.316 4.788 4.470 0.003 0.000 0.239 76 S C 0.421 175.001 174.600 -0.032 0.000 1.031 76 S CA 0.212 58.415 58.200 0.006 0.000 1.015 76 S CB -0.526 62.697 63.200 0.039 0.000 0.981 76 S HN 0.500 nan 8.310 nan 0.000 0.547 77 N N 1.069 119.745 118.700 -0.040 0.000 2.721 77 N HA -0.135 4.607 4.740 0.003 0.000 0.249 77 N C -1.076 174.362 175.510 -0.119 0.000 1.072 77 N CA 1.322 54.321 53.050 -0.084 0.000 0.710 77 N CB -1.551 36.862 38.487 -0.123 0.000 0.993 77 N HN 0.599 nan 8.380 nan 0.000 0.547 78 T N -0.372 114.114 114.554 -0.113 0.000 2.876 78 T HA 0.812 5.164 4.350 0.003 0.000 0.289 78 T C -0.289 174.249 174.700 -0.270 0.000 1.014 78 T CA -0.006 61.955 62.100 -0.232 0.000 0.986 78 T CB 1.857 70.534 68.868 -0.320 0.000 1.021 78 T HN 0.332 nan 8.240 nan 0.000 0.458 79 A N 2.447 125.092 122.820 -0.292 0.000 2.350 79 A HA 0.857 5.178 4.320 0.003 0.000 0.324 79 A C -1.674 175.822 177.584 -0.147 0.000 1.118 79 A CA -0.642 51.334 52.037 -0.101 0.000 0.783 79 A CB 0.792 19.821 19.000 0.049 0.000 1.236 79 A HN 0.792 nan 8.150 nan 0.000 0.457 80 Y N 0.215 120.647 120.300 0.220 0.000 2.524 80 Y HA 0.600 5.150 4.550 -0.001 0.000 0.344 80 Y C -0.170 175.617 175.900 -0.188 0.000 1.012 80 Y CA -0.820 57.336 58.100 0.093 0.000 1.068 80 Y CB 2.163 40.616 38.460 -0.012 0.000 1.249 80 Y HN 0.570 nan 8.280 nan 0.000 0.468 81 L N 3.199 124.174 121.223 -0.413 0.000 2.353 81 L HA 0.433 4.775 4.340 0.003 0.000 0.270 81 L C -1.152 175.425 176.870 -0.488 0.000 1.003 81 L CA -0.431 53.862 54.840 -0.912 0.000 0.862 81 L CB 1.112 41.971 42.059 -2.000 0.000 1.221 81 L HN 0.721 nan 8.230 nan 0.000 0.430 82 Q N 3.635 123.250 119.800 -0.309 0.000 2.322 82 Q HA 0.376 4.718 4.340 0.003 0.000 0.256 82 Q C -1.248 174.616 176.000 -0.226 0.000 0.960 82 Q CA -0.671 54.998 55.803 -0.224 0.000 0.934 82 Q CB 1.690 30.335 28.738 -0.154 0.000 1.200 82 Q HN 0.407 nan 8.270 nan 0.000 0.435 83 L N 2.805 123.892 121.223 -0.226 0.000 2.313 83 L HA 0.403 4.745 4.340 0.003 0.000 0.283 83 L C -0.126 176.668 176.870 -0.127 0.000 1.013 83 L CA 0.050 54.781 54.840 -0.183 0.000 0.816 83 L CB 1.536 43.456 42.059 -0.233 0.000 1.236 83 L HN 0.615 nan 8.230 nan 0.000 0.419 84 S N 1.512 117.155 115.700 -0.095 0.000 2.593 84 S HA 0.652 5.124 4.470 0.003 0.000 0.297 84 S C -0.136 174.432 174.600 -0.053 0.000 1.112 84 S CA 0.032 58.187 58.200 -0.076 0.000 1.043 84 S CB 1.288 64.442 63.200 -0.077 0.000 1.054 84 S HN 0.868 nan 8.310 nan 0.000 0.516 85 S N 1.994 117.666 115.700 -0.047 0.000 3.267 85 S HA -0.122 4.349 4.470 0.003 0.000 0.389 85 S C -0.011 174.576 174.600 -0.022 0.000 0.863 85 S CA -0.288 57.892 58.200 -0.033 0.000 1.354 85 S CB -1.994 61.187 63.200 -0.032 0.000 1.008 85 S HN 0.770 nan 8.310 nan 0.000 0.602 86 L N 2.582 123.793 121.223 -0.021 0.000 2.436 86 L HA 0.783 5.125 4.340 0.003 0.000 0.265 86 L C 1.272 178.145 176.870 0.005 0.000 1.168 86 L CA 0.886 55.724 54.840 -0.004 0.000 0.815 86 L CB 0.904 42.957 42.059 -0.010 0.000 1.109 86 L HN 1.060 nan 8.230 nan 0.000 0.462 87 T N -2.468 112.098 114.554 0.021 0.000 2.812 87 T HA 0.319 4.671 4.350 0.003 0.000 0.294 87 T C 0.982 175.702 174.700 0.034 0.000 1.159 87 T CA -0.211 61.901 62.100 0.020 0.000 1.008 87 T CB 1.126 70.003 68.868 0.016 0.000 1.289 87 T HN 0.308 nan 8.240 nan 0.000 0.514 88 S N -0.058 115.659 115.700 0.028 0.000 2.374 88 S HA -0.119 4.353 4.470 0.003 0.000 0.227 88 S C 1.747 176.376 174.600 0.048 0.000 1.037 88 S CA 1.791 60.011 58.200 0.034 0.000 1.024 88 S CB -0.685 62.530 63.200 0.025 0.000 0.861 88 S HN 0.824 nan 8.310 nan 0.000 0.456 89 E N 1.112 121.339 120.200 0.046 0.000 2.331 89 E HA -0.095 4.256 4.350 0.003 0.000 0.199 89 E C 1.140 177.797 176.600 0.095 0.000 1.008 89 E CA 0.710 57.144 56.400 0.057 0.000 0.843 89 E CB -0.143 29.581 29.700 0.040 0.000 0.761 89 E HN 0.409 nan 8.360 nan 0.000 0.507 90 D N -0.690 119.776 120.400 0.111 0.000 2.349 90 D HA -0.012 4.630 4.640 0.003 0.000 0.215 90 D C -0.147 176.282 176.300 0.214 0.000 1.016 90 D CA 0.338 54.450 54.000 0.187 0.000 0.870 90 D CB 0.136 41.026 40.800 0.150 0.000 0.917 90 D HN 0.019 nan 8.370 nan 0.000 0.524 91 T N 1.682 116.315 114.554 0.131 0.000 2.761 91 T HA 0.432 4.784 4.350 0.003 0.000 0.287 91 T C 0.279 175.034 174.700 0.091 0.000 0.931 91 T CA -0.016 62.154 62.100 0.116 0.000 1.164 91 T CB 0.780 69.690 68.868 0.070 0.000 0.876 91 T HN 0.132 nan 8.240 nan 0.000 0.534 92 A N 3.383 126.268 122.820 0.108 0.000 2.552 92 A HA 0.696 5.017 4.320 0.003 0.000 0.308 92 A C -1.464 176.079 177.584 -0.068 0.000 1.114 92 A CA -0.759 51.247 52.037 -0.051 0.000 0.610 92 A CB 0.801 19.656 19.000 -0.242 0.000 1.402 92 A HN 0.516 nan 8.150 nan 0.000 0.563 93 V N 0.623 120.397 119.914 -0.234 0.000 2.417 93 V HA 0.543 4.665 4.120 0.003 0.000 0.291 93 V C -1.554 174.260 176.094 -0.467 0.000 1.024 93 V CA -0.257 61.894 62.300 -0.249 0.000 0.861 93 V CB 0.898 32.547 31.823 -0.290 0.000 0.985 93 V HN 0.632 nan 8.190 nan 0.000 0.436 94 Y N 4.306 124.475 120.300 -0.218 0.000 2.356 94 Y HA 0.624 5.176 4.550 0.004 0.000 0.334 94 Y C -0.255 175.620 175.900 -0.042 0.000 0.958 94 Y CA -0.842 57.236 58.100 -0.037 0.000 1.196 94 Y CB 0.894 39.419 38.460 0.109 0.000 1.137 94 Y HN 0.537 nan 8.280 nan 0.000 0.485 95 Y N 1.713 122.214 120.300 0.335 0.000 2.403 95 Y HA 0.575 5.127 4.550 0.003 0.000 0.323 95 Y C 0.413 176.296 175.900 -0.027 0.000 1.226 95 Y CA -1.341 56.892 58.100 0.222 0.000 1.235 95 Y CB 1.210 39.882 38.460 0.354 0.000 1.248 95 Y HN 0.666 nan 8.280 nan 0.000 0.489 96 c N 0.569 119.082 118.600 -0.144 0.000 2.441 96 c HA 1.012 5.584 4.570 0.003 0.000 0.318 96 c C -0.301 173.514 174.090 -0.458 0.000 1.222 96 c CA -0.674 55.228 56.329 -0.712 0.000 1.474 96 c CB 0.052 41.869 42.510 -1.155 0.000 2.125 96 c HN 1.044 nan 8.230 nan 0.000 0.479 97 A N 3.415 125.889 122.820 -0.576 0.000 2.485 97 A HA 1.089 5.411 4.320 0.003 0.000 0.292 97 A C -0.580 176.794 177.584 -0.349 0.000 1.147 97 A CA -0.864 50.791 52.037 -0.637 0.000 0.750 97 A CB 1.582 19.774 19.000 -1.347 0.000 1.331 97 A HN 1.240 nan 8.150 nan 0.000 0.419 98 R N -0.158 120.171 120.500 -0.285 0.000 2.867 98 R HA 0.867 5.209 4.340 0.003 0.000 0.268 98 R C -0.755 175.442 176.300 -0.172 0.000 1.014 98 R CA -0.749 55.281 56.100 -0.116 0.000 0.946 98 R CB 1.165 31.427 30.300 -0.063 0.000 1.208 98 R HN 0.806 nan 8.270 nan 0.000 0.477 99 R N 0.732 121.188 120.500 -0.073 0.000 2.522 99 R HA 0.252 4.593 4.340 0.003 0.000 0.283 99 R C -1.206 175.010 176.300 -0.140 0.000 1.074 99 R CA -0.491 55.519 56.100 -0.151 0.000 0.925 99 R CB 1.817 32.026 30.300 -0.152 0.000 1.205 99 R HN 0.877 nan 8.270 nan 0.000 0.436 100 E N 4.049 124.130 120.200 -0.198 0.000 2.299 100 E HA 0.038 4.389 4.350 0.003 0.000 0.272 100 E C 1.129 177.597 176.600 -0.220 0.000 1.043 100 E CA -0.209 56.096 56.400 -0.159 0.000 0.895 100 E CB 1.545 31.161 29.700 -0.140 0.000 1.011 100 E HN 0.552 nan 8.360 nan 0.000 0.432 101 V N 0.961 120.713 119.914 -0.270 0.000 2.725 101 V HA -0.105 4.017 4.120 0.003 0.000 0.247 101 V C 0.812 176.731 176.094 -0.292 0.000 1.058 101 V CA 0.635 62.664 62.300 -0.451 0.000 1.080 101 V CB -0.642 30.719 31.823 -0.771 0.000 0.713 101 V HN 0.543 nan 8.190 nan 0.000 0.465 102 Y N 3.711 123.932 120.300 -0.132 0.000 2.603 102 Y HA 0.506 5.057 4.550 0.002 0.000 0.341 102 Y C 0.795 176.659 175.900 -0.060 0.000 1.272 102 Y CA 0.574 58.630 58.100 -0.073 0.000 1.891 102 Y CB -0.642 37.795 38.460 -0.037 0.000 1.910 102 Y HN 0.579 nan 8.280 nan 0.000 0.432 103 S N -0.687 115.043 115.700 0.050 0.000 2.680 103 S HA 0.067 4.539 4.470 0.003 0.000 0.284 103 S C 0.045 174.680 174.600 0.058 0.000 1.055 103 S CA -1.061 57.176 58.200 0.062 0.000 0.849 103 S CB -0.135 63.078 63.200 0.022 0.000 1.068 103 S HN 0.282 nan 8.310 nan 0.000 0.453 104 Y N 2.287 122.595 120.300 0.014 0.000 2.014 104 Y HA 0.019 4.570 4.550 0.003 0.000 0.272 104 Y C 0.572 176.528 175.900 0.093 0.000 1.164 104 Y CA 2.789 60.913 58.100 0.040 0.000 1.114 104 Y CB -0.098 38.392 38.460 0.049 0.000 0.961 104 Y HN 0.852 nan 8.280 nan 0.000 0.489 105 Y N -0.507 119.848 120.300 0.091 0.000 2.513 105 Y HA 0.461 5.013 4.550 0.004 0.000 0.340 105 Y C -1.293 174.604 175.900 -0.005 0.000 1.055 105 Y CA -0.861 57.229 58.100 -0.017 0.000 1.020 105 Y CB 1.769 40.249 38.460 0.033 0.000 1.301 105 Y HN -0.002 nan 8.280 nan 0.000 0.453 106 S N 7.839 122.958 115.700 -0.968 0.000 2.652 106 S HA 0.599 5.071 4.470 0.003 0.000 0.273 106 S C -3.415 170.683 174.600 -0.837 0.000 1.172 106 S CA -1.085 56.692 58.200 -0.704 0.000 1.009 106 S CB 2.106 65.100 63.200 -0.343 0.000 1.094 106 S HN 0.469 nan 8.310 nan 0.000 0.471 107 P HA 0.310 nan 4.420 nan 0.000 0.277 107 P C -0.348 176.821 177.300 -0.219 0.000 1.276 107 P CA -0.722 62.169 63.100 -0.348 0.000 0.788 107 P CB 0.525 32.169 31.700 -0.092 0.000 1.114 108 L N 1.528 122.678 121.223 -0.122 0.000 2.384 108 L HA 0.033 4.375 4.340 0.003 0.000 0.258 108 L C 1.415 178.384 176.870 0.166 0.000 1.266 108 L CA -0.144 54.630 54.840 -0.109 0.000 1.162 108 L CB -0.623 41.333 42.059 -0.172 0.000 1.375 108 L HN 0.365 nan 8.230 nan 0.000 0.420 109 D N 0.769 121.200 120.400 0.052 0.000 2.087 109 D HA -0.079 4.563 4.640 0.003 0.000 0.201 109 D C 0.843 177.299 176.300 0.259 0.000 0.980 109 D CA 0.590 54.661 54.000 0.119 0.000 0.849 109 D CB -0.280 40.518 40.800 -0.004 0.000 1.001 109 D HN 0.147 nan 8.370 nan 0.000 0.452 110 V N 0.149 120.141 119.914 0.130 0.000 2.583 110 V HA 0.268 4.390 4.120 0.003 0.000 0.287 110 V C -0.617 175.635 176.094 0.263 0.000 1.051 110 V CA -0.501 61.908 62.300 0.181 0.000 1.010 110 V CB 0.500 32.352 31.823 0.048 0.000 0.988 110 V HN 0.187 nan 8.190 nan 0.000 0.478 111 W N 1.343 122.622 121.300 -0.034 0.000 2.962 111 W HA 0.717 5.380 4.660 0.004 0.000 0.341 111 W C 0.487 177.014 176.519 0.014 0.000 1.155 111 W CA -0.722 56.605 57.345 -0.029 0.000 1.165 111 W CB 1.534 30.949 29.460 -0.075 0.000 1.435 111 W HN 0.823 nan 8.180 nan 0.000 0.546 112 G N 0.234 109.183 108.800 0.248 0.000 2.599 112 G HA2 0.452 4.413 3.960 0.003 0.000 0.264 112 G HA3 0.452 4.413 3.960 0.003 0.000 0.264 112 G C 0.646 175.724 174.900 0.297 0.000 1.200 112 G CA -0.039 45.174 45.100 0.188 0.000 0.896 112 G HN 0.729 nan 8.290 nan 0.000 0.536 113 A N -0.770 122.184 122.820 0.222 0.000 2.119 113 A HA 0.480 4.802 4.320 0.003 0.000 0.217 113 A C 1.558 179.333 177.584 0.318 0.000 1.153 113 A CA 1.473 53.653 52.037 0.237 0.000 0.692 113 A CB -0.881 18.205 19.000 0.143 0.000 0.799 113 A HN 2.583 nan 8.150 nan 0.000 0.458 114 G N -1.276 107.683 108.800 0.265 0.000 3.172 114 G HA2 0.150 4.112 3.960 0.003 0.000 0.686 114 G HA3 0.150 4.112 3.960 0.003 0.000 0.686 114 G C -0.171 174.714 174.900 -0.024 0.000 1.009 114 G CA 0.007 45.082 45.100 -0.042 0.000 0.787 114 G HN 1.387 nan 8.290 nan 0.000 0.559 115 T N 1.194 115.760 114.554 0.019 0.000 2.779 115 T HA 0.709 5.061 4.350 0.003 0.000 0.280 115 T C 0.746 175.496 174.700 0.083 0.000 0.987 115 T CA 0.441 62.581 62.100 0.067 0.000 0.966 115 T CB 0.887 69.819 68.868 0.106 0.000 0.933 115 T HN 1.051 nan 8.240 nan 0.000 0.442 116 T N 4.091 118.679 114.554 0.058 0.000 2.884 116 T HA 0.464 4.816 4.350 0.003 0.000 0.298 116 T C -0.144 174.618 174.700 0.104 0.000 0.998 116 T CA -0.543 61.604 62.100 0.078 0.000 1.124 116 T CB 0.901 69.796 68.868 0.046 0.000 0.931 116 T HN 0.566 nan 8.240 nan 0.000 0.531 117 V N 4.169 124.182 119.914 0.165 0.000 2.409 117 V HA 0.390 4.512 4.120 0.003 0.000 0.290 117 V C 0.026 176.190 176.094 0.116 0.000 1.017 117 V CA -0.872 61.502 62.300 0.123 0.000 0.841 117 V CB 1.639 33.530 31.823 0.113 0.000 1.003 117 V HN 1.088 nan 8.190 nan 0.000 0.426 118 T N 3.424 118.017 114.554 0.064 0.000 2.797 118 T HA 0.591 4.943 4.350 0.003 0.000 0.279 118 T C 0.636 175.358 174.700 0.037 0.000 0.991 118 T CA -0.472 61.660 62.100 0.053 0.000 0.979 118 T CB 2.305 71.196 68.868 0.039 0.000 0.943 118 T HN 0.181 nan 8.240 nan 0.000 0.444 119 V N 2.584 122.521 119.914 0.038 0.000 2.695 119 V HA 0.178 4.300 4.120 0.003 0.000 0.230 119 V C -1.582 174.523 176.094 0.018 0.000 1.110 119 V CA -0.204 62.110 62.300 0.024 0.000 1.159 119 V CB -1.166 30.673 31.823 0.028 0.000 0.875 119 V HN 0.621 nan 8.190 nan 0.000 0.502 120 P HA 0.000 nan 4.420 nan 0.000 0.216 120 P CA 0.000 63.109 63.100 0.016 0.000 0.800 120 P CB 0.000 31.711 31.700 0.018 0.000 0.726