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 1nks_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIGIVTGIP GVGKSTVLAK VKEILDNQGI NNKIINYGDF MLATALKLGY DATA SEQUENCE AKDRDEMRKL SVEKQKKLQI DAAKGIAEEA RAGGEGYLFI DTHAVIRTPS DATA SEQUENCE GYLPGLPSYV ITEINPSVIF LLEADPKIIL SRQKRDTTRN RNDYSDESVI DATA SEQUENCE LETINFARYA ATASAVLAGS TVKVIVNVEG DPSIAANEII RSMK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 K N 3.418 123.847 120.400 0.048 0.000 2.322 2 K HA 0.621 4.941 4.320 0.000 0.000 0.283 2 K C -1.203 175.362 176.600 -0.058 0.000 1.042 2 K CA -0.159 56.147 56.287 0.033 0.000 0.958 2 K CB 0.750 33.323 32.500 0.122 0.000 0.984 2 K HN 0.619 nan 8.250 nan 0.000 0.473 3 I N 2.846 123.359 120.570 -0.095 0.000 2.437 3 I HA 0.368 4.538 4.170 0.000 0.000 0.298 3 I C 0.487 176.512 176.117 -0.154 0.000 0.984 3 I CA -0.870 60.344 61.300 -0.143 0.000 1.214 3 I CB 1.926 39.870 38.000 -0.093 0.000 1.365 3 I HN 0.728 nan 8.210 nan 0.000 0.469 4 G N 6.498 115.197 108.800 -0.168 0.000 2.643 4 G HA2 0.686 4.646 3.960 0.000 0.000 0.305 4 G HA3 0.686 4.646 3.960 0.000 0.000 0.305 4 G C -0.912 174.076 174.900 0.146 0.000 1.387 4 G CA -0.467 44.644 45.100 0.018 0.000 0.982 4 G HN 0.460 nan 8.290 nan 0.000 0.501 5 I N 2.286 122.920 120.570 0.108 0.000 2.321 5 I HA 0.243 4.413 4.170 0.000 0.000 0.291 5 I C -0.313 175.951 176.117 0.246 0.000 0.998 5 I CA -0.884 60.485 61.300 0.114 0.000 1.227 5 I CB 1.909 39.902 38.000 -0.012 0.000 1.368 5 I HN 0.003 nan 8.210 nan 0.000 0.466 6 V N 5.562 125.620 119.914 0.240 0.000 2.350 6 V HA 0.350 4.470 4.120 0.000 0.000 0.276 6 V C 0.460 176.597 176.094 0.073 0.000 1.028 6 V CA -0.331 62.092 62.300 0.206 0.000 0.860 6 V CB 1.236 33.116 31.823 0.096 0.000 0.990 6 V HN 0.886 nan 8.190 nan 0.000 0.453 7 T N 1.661 116.261 114.554 0.076 0.000 2.930 7 T HA 0.943 5.293 4.350 0.000 0.000 0.290 7 T C -0.159 174.570 174.700 0.048 0.000 1.052 7 T CA -0.407 61.709 62.100 0.027 0.000 1.017 7 T CB 2.262 71.149 68.868 0.031 0.000 1.137 7 T HN 1.097 nan 8.240 nan 0.000 0.511 8 G N 0.907 109.750 108.800 0.072 0.000 2.667 8 G HA2 0.540 4.500 3.960 0.000 0.000 0.294 8 G HA3 0.540 4.500 3.960 0.000 0.000 0.294 8 G C -0.880 174.108 174.900 0.146 0.000 1.467 8 G CA -0.969 44.179 45.100 0.079 0.000 0.852 8 G HN 1.201 nan 8.290 nan 0.000 0.521 9 I N -0.854 119.782 120.570 0.110 0.000 2.612 9 I HA 0.593 4.763 4.170 0.000 0.000 0.295 9 I C -2.412 173.809 176.117 0.173 0.000 1.011 9 I CA -2.478 58.916 61.300 0.157 0.000 1.326 9 I CB 1.403 39.465 38.000 0.103 0.000 1.427 9 I HN 0.096 nan 8.210 nan 0.000 0.537 10 P HA 0.056 nan 4.420 nan 0.000 0.261 10 P C 0.754 178.190 177.300 0.227 0.000 1.173 10 P CA 1.355 64.601 63.100 0.243 0.000 0.760 10 P CB 0.514 32.372 31.700 0.264 0.000 0.783 11 G N 1.807 110.690 108.800 0.139 0.000 2.234 11 G HA2 -0.307 3.653 3.960 0.000 0.000 0.235 11 G HA3 -0.307 3.653 3.960 0.000 0.000 0.235 11 G C 0.907 175.831 174.900 0.041 0.000 0.997 11 G CA 0.222 45.378 45.100 0.093 0.000 0.623 11 G HN 0.537 nan 8.290 nan 0.000 0.514 12 V N -1.288 118.647 119.914 0.035 0.000 2.626 12 V HA 0.451 4.571 4.120 0.000 0.000 0.252 12 V C 2.030 178.126 176.094 0.004 0.000 1.067 12 V CA 2.140 64.445 62.300 0.007 0.000 1.081 12 V CB -0.446 31.379 31.823 0.004 0.000 0.686 12 V HN 2.389 nan 8.190 nan 0.000 0.468 13 G N 0.377 109.185 108.800 0.014 0.000 2.145 13 G HA2 -0.264 3.696 3.960 0.000 0.000 0.176 13 G HA3 -0.264 3.696 3.960 0.000 0.000 0.176 13 G C 0.662 175.555 174.900 -0.012 0.000 1.013 13 G CA 0.507 45.607 45.100 -0.000 0.000 0.689 13 G HN 0.680 nan 8.290 nan 0.000 0.506 14 K N 0.946 121.346 120.400 0.000 0.000 2.063 14 K HA -0.131 4.189 4.320 0.000 0.000 0.208 14 K C 2.789 179.371 176.600 -0.030 0.000 1.048 14 K CA 2.394 58.670 56.287 -0.018 0.000 0.928 14 K CB -0.264 32.235 32.500 -0.002 0.000 0.713 14 K HN 0.660 nan 8.250 nan 0.000 0.442 15 S N -0.192 115.501 115.700 -0.011 0.000 2.368 15 S HA -0.124 4.346 4.470 0.000 0.000 0.224 15 S C 1.959 176.541 174.600 -0.031 0.000 1.029 15 S CA 1.621 59.811 58.200 -0.017 0.000 0.988 15 S CB -0.813 62.387 63.200 0.001 0.000 0.838 15 S HN 0.353 nan 8.310 nan 0.000 0.462 16 T N 2.620 117.157 114.554 -0.027 0.000 2.684 16 T HA -0.050 4.300 4.350 0.000 0.000 0.267 16 T C 1.939 176.604 174.700 -0.058 0.000 1.036 16 T CA 1.481 63.559 62.100 -0.035 0.000 1.148 16 T CB -0.753 68.099 68.868 -0.027 0.000 0.863 16 T HN 0.284 nan 8.240 nan 0.000 0.436 17 V N 1.469 121.340 119.914 -0.072 0.000 2.343 17 V HA -0.129 3.991 4.120 0.000 0.000 0.247 17 V C 2.522 178.528 176.094 -0.146 0.000 1.051 17 V CA 1.447 63.681 62.300 -0.109 0.000 1.036 17 V CB -0.754 30.999 31.823 -0.117 0.000 0.654 17 V HN 0.409 nan 8.190 nan 0.000 0.451 18 L N 0.040 121.179 121.223 -0.139 0.000 2.046 18 L HA -0.182 4.158 4.340 0.000 0.000 0.208 18 L C 2.758 179.546 176.870 -0.137 0.000 1.077 18 L CA 1.626 56.364 54.840 -0.170 0.000 0.747 18 L CB -0.812 41.176 42.059 -0.117 0.000 0.896 18 L HN 0.359 nan 8.230 nan 0.000 0.432 19 A N -0.477 122.291 122.820 -0.086 0.000 1.917 19 A HA -0.246 4.074 4.320 0.000 0.000 0.219 19 A C 2.380 179.920 177.584 -0.073 0.000 1.182 19 A CA 1.748 53.748 52.037 -0.062 0.000 0.633 19 A CB -0.404 18.572 19.000 -0.040 0.000 0.819 19 A HN 0.182 nan 8.150 nan 0.000 0.448 20 K N -0.313 120.034 120.400 -0.088 0.000 2.097 20 K HA -0.035 4.285 4.320 0.000 0.000 0.205 20 K C 2.000 178.532 176.600 -0.114 0.000 1.050 20 K CA 1.300 57.535 56.287 -0.088 0.000 0.938 20 K CB -0.594 31.855 32.500 -0.085 0.000 0.718 20 K HN 0.362 nan 8.250 nan 0.000 0.442 21 V N 1.582 121.388 119.914 -0.180 0.000 2.343 21 V HA -0.222 3.898 4.120 0.000 0.000 0.247 21 V C 2.561 178.562 176.094 -0.155 0.000 1.051 21 V CA 1.681 63.836 62.300 -0.242 0.000 1.036 21 V CB -0.399 31.127 31.823 -0.495 0.000 0.654 21 V HN 0.345 nan 8.190 nan 0.000 0.451 22 K N 0.189 120.516 120.400 -0.122 0.000 2.026 22 K HA -0.255 4.065 4.320 0.000 0.000 0.208 22 K C 2.292 178.881 176.600 -0.019 0.000 1.048 22 K CA 2.015 58.278 56.287 -0.041 0.000 0.929 22 K CB -0.183 32.300 32.500 -0.028 0.000 0.713 22 K HN 0.604 nan 8.250 nan 0.000 0.439 23 E N 0.793 120.974 120.200 -0.031 0.000 2.049 23 E HA -0.226 4.124 4.350 0.000 0.000 0.198 23 E C 2.040 178.632 176.600 -0.013 0.000 1.007 23 E CA 1.748 58.136 56.400 -0.020 0.000 0.809 23 E CB -0.174 29.510 29.700 -0.026 0.000 0.749 23 E HN 0.379 nan 8.360 nan 0.000 0.450 24 I N 0.791 121.347 120.570 -0.023 0.000 2.286 24 I HA -0.276 3.894 4.170 0.000 0.000 0.248 24 I C 2.446 178.572 176.117 0.015 0.000 1.115 24 I CA 0.824 62.118 61.300 -0.009 0.000 1.392 24 I CB -0.242 37.745 38.000 -0.021 0.000 1.065 24 I HN 0.234 nan 8.210 nan 0.000 0.418 25 L N 0.005 121.246 121.223 0.029 0.000 2.131 25 L HA -0.150 4.190 4.340 0.000 0.000 0.206 25 L C 2.132 179.028 176.870 0.043 0.000 1.087 25 L CA 0.952 55.832 54.840 0.067 0.000 0.767 25 L CB -0.577 41.563 42.059 0.134 0.000 0.917 25 L HN 0.175 nan 8.230 nan 0.000 0.441 26 D N 0.227 120.645 120.400 0.029 0.000 2.097 26 D HA -0.164 4.476 4.640 0.000 0.000 0.195 26 D C 1.923 178.231 176.300 0.013 0.000 0.989 26 D CA 1.068 55.080 54.000 0.020 0.000 0.827 26 D CB -0.301 40.507 40.800 0.014 0.000 0.966 26 D HN 0.231 nan 8.370 nan 0.000 0.456 27 N N 0.847 119.553 118.700 0.011 0.000 2.205 27 N HA -0.138 4.602 4.740 0.000 0.000 0.186 27 N C 1.359 176.875 175.510 0.010 0.000 1.015 27 N CA 0.704 53.758 53.050 0.008 0.000 0.862 27 N CB -0.227 38.262 38.487 0.004 0.000 0.986 27 N HN 0.465 nan 8.380 nan 0.000 0.429 28 Q N -0.251 119.559 119.800 0.016 0.000 2.365 28 Q HA 0.224 4.564 4.340 0.000 0.000 0.203 28 Q C 0.446 176.452 176.000 0.009 0.000 0.929 28 Q CA 0.092 55.904 55.803 0.016 0.000 0.948 28 Q CB 0.275 29.030 28.738 0.028 0.000 1.043 28 Q HN 0.302 nan 8.270 nan 0.000 0.505 29 G N 2.041 110.845 108.800 0.007 0.000 2.366 29 G HA2 -0.273 3.687 3.960 0.000 0.000 0.299 29 G HA3 -0.273 3.687 3.960 0.000 0.000 0.299 29 G C -0.124 174.770 174.900 -0.010 0.000 1.020 29 G CA 0.146 45.246 45.100 0.000 0.000 1.026 29 G HN 0.372 nan 8.290 nan 0.000 0.512 30 I N -0.008 120.558 120.570 -0.006 0.000 2.354 30 I HA 0.173 4.343 4.170 0.000 0.000 0.292 30 I C 0.508 176.602 176.117 -0.039 0.000 0.989 30 I CA -1.094 60.181 61.300 -0.042 0.000 1.188 30 I CB 1.354 39.330 38.000 -0.041 0.000 1.342 30 I HN 0.125 nan 8.210 nan 0.000 0.457 31 N N 5.555 124.209 118.700 -0.077 0.000 2.411 31 N HA 0.014 4.754 4.740 0.000 0.000 0.261 31 N C -0.953 174.541 175.510 -0.028 0.000 1.248 31 N CA 0.518 53.538 53.050 -0.051 0.000 0.885 31 N CB 0.121 38.569 38.487 -0.064 0.000 1.062 31 N HN 0.746 nan 8.380 nan 0.000 0.471 32 N N 0.409 119.136 118.700 0.045 0.000 2.504 32 N HA 0.367 5.107 4.740 0.000 0.000 0.268 32 N C -1.807 173.775 175.510 0.120 0.000 1.184 32 N CA -0.987 52.138 53.050 0.126 0.000 0.875 32 N CB 1.464 40.093 38.487 0.237 0.000 1.630 32 N HN 0.355 nan 8.380 nan 0.000 0.486 33 K N 1.574 122.063 120.400 0.148 0.000 2.468 33 K HA 0.561 4.881 4.320 0.000 0.000 0.252 33 K C -1.548 175.158 176.600 0.178 0.000 0.932 33 K CA -0.757 55.603 56.287 0.122 0.000 0.794 33 K CB 1.464 34.007 32.500 0.072 0.000 1.241 33 K HN 0.654 nan 8.250 nan 0.000 0.428 34 I N 5.923 126.580 120.570 0.144 0.000 2.420 34 I HA 0.325 4.495 4.170 0.000 0.000 0.282 34 I C -0.594 175.583 176.117 0.100 0.000 1.019 34 I CA -0.658 60.733 61.300 0.152 0.000 1.130 34 I CB 1.313 39.377 38.000 0.107 0.000 1.262 34 I HN 0.450 nan 8.210 nan 0.000 0.454 35 I N 5.903 126.524 120.570 0.085 0.000 2.321 35 I HA 0.200 4.370 4.170 0.000 0.000 0.291 35 I C 0.398 176.560 176.117 0.074 0.000 0.998 35 I CA -0.451 60.884 61.300 0.059 0.000 1.227 35 I CB 1.162 39.130 38.000 -0.052 0.000 1.368 35 I HN 0.549 nan 8.210 nan 0.000 0.466 36 N N 5.802 124.559 118.700 0.094 0.000 2.402 36 N HA -0.046 4.694 4.740 0.000 0.000 0.252 36 N C 0.747 176.343 175.510 0.144 0.000 1.118 36 N CA 0.162 53.273 53.050 0.102 0.000 0.945 36 N CB 0.559 39.098 38.487 0.087 0.000 1.147 36 N HN 0.572 nan 8.380 nan 0.000 0.495 37 Y N 4.158 124.476 120.300 0.029 0.000 2.151 37 Y HA -0.171 4.379 4.550 0.000 0.000 0.284 37 Y C 2.076 178.043 175.900 0.112 0.000 1.166 37 Y CA 2.463 60.595 58.100 0.053 0.000 1.163 37 Y CB -0.325 38.141 38.460 0.010 0.000 0.974 37 Y HN 0.641 nan 8.280 nan 0.000 0.511 38 G N -0.645 108.252 108.800 0.163 0.000 2.418 38 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 38 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 38 G C 1.297 176.214 174.900 0.028 0.000 1.158 38 G CA 1.148 46.307 45.100 0.098 0.000 0.771 38 G HN 0.372 nan 8.290 nan 0.000 0.545 39 D N -0.218 120.217 120.400 0.058 0.000 2.117 39 D HA -0.065 4.575 4.640 0.000 0.000 0.198 39 D C 1.878 178.199 176.300 0.036 0.000 0.982 39 D CA 0.370 54.398 54.000 0.047 0.000 0.828 39 D CB -0.334 40.509 40.800 0.072 0.000 0.967 39 D HN 0.306 nan 8.370 nan 0.000 0.464 40 F N 0.380 120.262 119.950 -0.114 0.000 2.407 40 F HA 0.028 4.555 4.527 0.000 0.000 0.299 40 F C 2.207 177.883 175.800 -0.208 0.000 1.097 40 F CA 0.601 58.517 58.000 -0.141 0.000 1.422 40 F CB 0.043 38.953 39.000 -0.150 0.000 1.067 40 F HN -0.149 nan 8.300 nan 0.000 0.539 41 M N -0.906 118.619 119.600 -0.124 0.000 2.160 41 M HA -0.091 4.389 4.480 0.000 0.000 0.264 41 M C 2.036 178.235 176.300 -0.168 0.000 1.073 41 M CA 1.270 56.447 55.300 -0.204 0.000 1.142 41 M CB -0.278 32.167 32.600 -0.260 0.000 1.358 41 M HN 0.256 nan 8.290 nan 0.000 0.422 42 L N 0.869 122.023 121.223 -0.115 0.000 2.012 42 L HA -0.091 4.249 4.340 0.000 0.000 0.210 42 L C 2.443 179.244 176.870 -0.116 0.000 1.073 42 L CA 2.354 57.142 54.840 -0.087 0.000 0.748 42 L CB -1.216 40.816 42.059 -0.046 0.000 0.891 42 L HN 0.348 nan 8.230 nan 0.000 0.431 43 A N -1.908 120.812 122.820 -0.167 0.000 1.940 43 A HA -0.211 4.109 4.320 0.000 0.000 0.219 43 A C 2.269 179.706 177.584 -0.245 0.000 1.176 43 A CA 2.310 54.217 52.037 -0.217 0.000 0.631 43 A CB -1.126 17.676 19.000 -0.330 0.000 0.814 43 A HN 0.517 nan 8.150 nan 0.000 0.446 44 T N -0.019 114.354 114.554 -0.302 0.000 2.812 44 T HA 0.070 4.420 4.350 0.000 0.000 0.264 44 T C 2.241 176.879 174.700 -0.103 0.000 1.042 44 T CA 1.334 63.294 62.100 -0.233 0.000 1.140 44 T CB -0.381 68.342 68.868 -0.241 0.000 0.870 44 T HN 0.589 nan 8.240 nan 0.000 0.445 45 A N 1.192 123.945 122.820 -0.112 0.000 1.902 45 A HA -0.006 4.314 4.320 0.000 0.000 0.217 45 A C 2.264 179.888 177.584 0.066 0.000 1.181 45 A CA 1.252 53.277 52.037 -0.020 0.000 0.623 45 A CB -0.818 18.144 19.000 -0.064 0.000 0.818 45 A HN 0.458 nan 8.150 nan 0.000 0.443 46 L N -0.782 120.439 121.223 -0.004 0.000 2.005 46 L HA -0.180 4.160 4.340 0.000 0.000 0.207 46 L C 2.591 179.463 176.870 0.005 0.000 1.072 46 L CA 1.776 56.616 54.840 -0.001 0.000 0.744 46 L CB -0.429 41.612 42.059 -0.030 0.000 0.895 46 L HN 0.302 nan 8.230 nan 0.000 0.433 47 K N 0.129 120.518 120.400 -0.020 0.000 2.152 47 K HA -0.107 4.213 4.320 0.000 0.000 0.206 47 K C 1.425 178.040 176.600 0.025 0.000 1.048 47 K CA 1.110 57.389 56.287 -0.014 0.000 0.933 47 K CB -0.098 32.373 32.500 -0.047 0.000 0.721 47 K HN 0.303 nan 8.250 nan 0.000 0.447 48 L N -0.351 120.924 121.223 0.087 0.000 2.791 48 L HA 0.227 4.567 4.340 0.000 0.000 0.239 48 L C 1.135 178.033 176.870 0.047 0.000 1.203 48 L CA -0.033 54.871 54.840 0.107 0.000 1.002 48 L CB 0.305 42.515 42.059 0.251 0.000 1.295 48 L HN 0.373 nan 8.230 nan 0.000 0.504 49 G N -0.185 108.642 108.800 0.045 0.000 2.507 49 G HA2 -0.471 3.489 3.960 0.000 0.000 0.240 49 G HA3 -0.471 3.489 3.960 0.000 0.000 0.240 49 G C 0.791 175.718 174.900 0.045 0.000 1.119 49 G CA 0.903 46.003 45.100 0.000 0.000 0.664 49 G HN 0.341 nan 8.290 nan 0.000 0.516 50 Y N 0.959 121.250 120.300 -0.015 0.000 2.144 50 Y HA 0.101 4.651 4.550 0.000 0.000 0.277 50 Y C 1.935 177.829 175.900 -0.010 0.000 1.229 50 Y CA 2.381 60.474 58.100 -0.010 0.000 1.144 50 Y CB -0.608 37.848 38.460 -0.008 0.000 0.953 50 Y HN 1.367 nan 8.280 nan 0.000 0.515 51 A N -1.549 121.365 122.820 0.156 0.000 2.586 51 A HA 0.599 4.919 4.320 0.000 0.000 0.291 51 A C -0.041 177.570 177.584 0.045 0.000 1.062 51 A CA -0.855 51.229 52.037 0.079 0.000 0.666 51 A CB 0.924 19.965 19.000 0.069 0.000 1.281 51 A HN 0.091 nan 8.150 nan 0.000 0.421 52 K N 0.632 121.048 120.400 0.026 0.000 2.438 52 K HA 0.246 4.566 4.320 0.000 0.000 0.205 52 K C -0.665 175.939 176.600 0.007 0.000 1.033 52 K CA 0.394 56.689 56.287 0.013 0.000 1.089 52 K CB 0.685 33.191 32.500 0.010 0.000 0.857 52 K HN 0.816 nan 8.250 nan 0.000 0.522 53 D N -1.277 119.128 120.400 0.008 0.000 2.807 53 D HA 0.044 4.684 4.640 0.000 0.000 0.279 53 D C 0.018 176.322 176.300 0.006 0.000 1.247 53 D CA -0.634 53.369 54.000 0.005 0.000 0.749 53 D CB 0.904 41.707 40.800 0.005 0.000 1.264 53 D HN -0.245 nan 8.370 nan 0.000 0.421 54 R N 0.084 120.588 120.500 0.006 0.000 2.070 54 R HA -0.077 4.263 4.340 0.000 0.000 0.232 54 R C 1.630 177.937 176.300 0.011 0.000 1.138 54 R CA 2.195 58.300 56.100 0.009 0.000 0.936 54 R CB -0.344 29.963 30.300 0.012 0.000 0.839 54 R HN 0.447 nan 8.270 nan 0.000 0.429 55 D N 0.194 120.600 120.400 0.010 0.000 2.116 55 D HA -0.212 4.428 4.640 0.000 0.000 0.193 55 D C 1.742 178.050 176.300 0.013 0.000 0.998 55 D CA 1.155 55.161 54.000 0.010 0.000 0.836 55 D CB -0.078 40.726 40.800 0.007 0.000 0.951 55 D HN 0.319 nan 8.370 nan 0.000 0.449 56 E N 0.391 120.599 120.200 0.014 0.000 2.070 56 E HA -0.191 4.159 4.350 0.000 0.000 0.197 56 E C 2.134 178.749 176.600 0.026 0.000 1.004 56 E CA 0.727 57.139 56.400 0.020 0.000 0.805 56 E CB -0.203 29.509 29.700 0.020 0.000 0.744 56 E HN 0.281 nan 8.360 nan 0.000 0.451 57 M N 0.146 119.759 119.600 0.021 0.000 2.175 57 M HA -0.169 4.311 4.480 0.000 0.000 0.264 57 M C 2.157 178.469 176.300 0.019 0.000 1.063 57 M CA 1.399 56.710 55.300 0.018 0.000 1.119 57 M CB 0.064 32.664 32.600 0.000 0.000 1.377 57 M HN -0.083 nan 8.290 nan 0.000 0.415 58 R N 0.188 120.699 120.500 0.019 0.000 2.115 58 R HA -0.055 4.285 4.340 0.000 0.000 0.226 58 R C 0.595 176.907 176.300 0.020 0.000 1.100 58 R CA 0.937 57.049 56.100 0.020 0.000 0.980 58 R CB -0.040 30.270 30.300 0.016 0.000 0.875 58 R HN 0.324 nan 8.270 nan 0.000 0.445 59 K N 0.952 121.364 120.400 0.020 0.000 3.173 59 K HA 0.141 4.461 4.320 0.000 0.000 0.255 59 K C -0.889 175.728 176.600 0.027 0.000 1.235 59 K CA -0.117 56.182 56.287 0.019 0.000 1.250 59 K CB 0.244 32.753 32.500 0.015 0.000 1.382 59 K HN -0.105 nan 8.250 nan 0.000 0.421 60 L N 0.469 121.712 121.223 0.033 0.000 2.330 60 L HA 0.277 4.617 4.340 0.000 0.000 0.271 60 L C -0.171 176.725 176.870 0.044 0.000 1.013 60 L CA -0.355 54.513 54.840 0.046 0.000 0.816 60 L CB 1.886 43.980 42.059 0.059 0.000 1.287 60 L HN 0.165 nan 8.230 nan 0.000 0.435 61 S N 1.261 116.990 115.700 0.047 0.000 2.563 61 S HA 0.010 4.480 4.470 0.000 0.000 0.294 61 S C 1.409 176.034 174.600 0.041 0.000 1.279 61 S CA -0.532 57.692 58.200 0.039 0.000 1.069 61 S CB 0.664 63.887 63.200 0.038 0.000 0.828 61 S HN 0.493 nan 8.310 nan 0.000 0.497 62 V N 2.782 122.715 119.914 0.032 0.000 2.317 62 V HA -0.278 3.842 4.120 0.000 0.000 0.251 62 V C 2.228 178.335 176.094 0.022 0.000 1.065 62 V CA 2.458 64.776 62.300 0.031 0.000 1.049 62 V CB -0.925 30.913 31.823 0.027 0.000 0.651 62 V HN 0.894 nan 8.190 nan 0.000 0.450 63 E N -0.625 119.586 120.200 0.017 0.000 2.204 63 E HA -0.138 4.212 4.350 0.000 0.000 0.194 63 E C 2.225 178.848 176.600 0.038 0.000 0.989 63 E CA 0.753 57.157 56.400 0.007 0.000 0.824 63 E CB -0.210 29.493 29.700 0.006 0.000 0.756 63 E HN 0.476 nan 8.360 nan 0.000 0.477 64 K N 0.603 121.048 120.400 0.075 0.000 2.031 64 K HA -0.029 4.291 4.320 0.000 0.000 0.205 64 K C 2.123 178.787 176.600 0.107 0.000 1.049 64 K CA 0.825 57.208 56.287 0.159 0.000 0.939 64 K CB -0.105 32.511 32.500 0.194 0.000 0.717 64 K HN 0.216 nan 8.250 nan 0.000 0.438 65 Q N 1.012 120.844 119.800 0.054 0.000 2.045 65 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 65 Q C 2.183 178.204 176.000 0.035 0.000 0.991 65 Q CA 1.571 57.389 55.803 0.025 0.000 0.851 65 Q CB -0.315 28.454 28.738 0.052 0.000 0.911 65 Q HN 0.319 nan 8.270 nan 0.000 0.418 66 K N 0.683 121.096 120.400 0.023 0.000 2.152 66 K HA -0.155 4.165 4.320 0.000 0.000 0.206 66 K C 2.046 178.634 176.600 -0.020 0.000 1.048 66 K CA 1.037 57.300 56.287 -0.040 0.000 0.933 66 K CB 0.150 32.496 32.500 -0.256 0.000 0.721 66 K HN -0.100 nan 8.250 nan 0.000 0.447 67 K N 0.737 121.148 120.400 0.018 0.000 2.031 67 K HA -0.092 4.228 4.320 0.000 0.000 0.205 67 K C 2.103 178.722 176.600 0.032 0.000 1.049 67 K CA 0.780 57.109 56.287 0.070 0.000 0.939 67 K CB -0.421 32.190 32.500 0.184 0.000 0.717 67 K HN 0.176 nan 8.250 nan 0.000 0.438 68 L N 2.376 123.519 121.223 -0.134 0.000 2.079 68 L HA -0.205 4.135 4.340 0.000 0.000 0.210 68 L C 2.191 179.004 176.870 -0.094 0.000 1.081 68 L CA 1.739 56.365 54.840 -0.358 0.000 0.752 68 L CB -0.463 41.255 42.059 -0.567 0.000 0.896 68 L HN 0.213 nan 8.230 nan 0.000 0.433 69 Q N -0.767 119.063 119.800 0.051 0.000 2.119 69 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 69 Q C 2.314 178.451 176.000 0.228 0.000 0.972 69 Q CA 1.757 57.680 55.803 0.201 0.000 0.847 69 Q CB -0.199 28.730 28.738 0.320 0.000 0.903 69 Q HN 0.569 nan 8.270 nan 0.000 0.433 70 I N 1.295 121.986 120.570 0.202 0.000 2.226 70 I HA -0.247 3.923 4.170 0.000 0.000 0.245 70 I C 1.751 177.955 176.117 0.144 0.000 1.100 70 I CA 1.040 62.454 61.300 0.190 0.000 1.374 70 I CB -0.285 37.808 38.000 0.156 0.000 1.057 70 I HN 0.115 nan 8.210 nan 0.000 0.413 71 D N 1.016 121.481 120.400 0.107 0.000 2.117 71 D HA -0.089 4.551 4.640 0.000 0.000 0.198 71 D C 2.280 178.657 176.300 0.129 0.000 0.982 71 D CA 1.450 55.512 54.000 0.103 0.000 0.828 71 D CB -0.015 40.836 40.800 0.085 0.000 0.967 71 D HN 0.301 nan 8.370 nan 0.000 0.464 72 A N 1.291 124.181 122.820 0.117 0.000 1.883 72 A HA -0.115 4.205 4.320 0.000 0.000 0.217 72 A C 2.353 180.084 177.584 0.245 0.000 1.186 72 A CA 2.458 54.620 52.037 0.209 0.000 0.624 72 A CB -0.841 18.167 19.000 0.014 0.000 0.822 72 A HN 0.236 nan 8.150 nan 0.000 0.444 73 A N -0.293 122.663 122.820 0.228 0.000 1.892 73 A HA -0.234 4.086 4.320 0.000 0.000 0.218 73 A C 2.119 179.781 177.584 0.130 0.000 1.188 73 A CA 2.204 54.362 52.037 0.202 0.000 0.631 73 A CB -0.520 18.598 19.000 0.196 0.000 0.822 73 A HN 0.539 nan 8.150 nan 0.000 0.447 74 K N -0.817 119.662 120.400 0.132 0.000 2.057 74 K HA -0.076 4.244 4.320 0.000 0.000 0.207 74 K C 2.123 178.794 176.600 0.120 0.000 1.049 74 K CA 1.189 57.539 56.287 0.106 0.000 0.931 74 K CB -0.527 32.033 32.500 0.100 0.000 0.714 74 K HN 0.479 nan 8.250 nan 0.000 0.440 75 G N 1.186 110.102 108.800 0.194 0.000 2.446 75 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 75 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 75 G C 1.511 176.527 174.900 0.194 0.000 1.168 75 G CA 0.984 46.262 45.100 0.297 0.000 0.771 75 G HN 0.164 nan 8.290 nan 0.000 0.551 76 I N 1.516 122.056 120.570 -0.049 0.000 2.163 76 I HA -0.210 3.960 4.170 0.000 0.000 0.243 76 I C 3.280 179.339 176.117 -0.097 0.000 1.085 76 I CA 1.078 62.195 61.300 -0.306 0.000 1.347 76 I CB -0.194 37.579 38.000 -0.379 0.000 1.044 76 I HN 0.244 nan 8.210 nan 0.000 0.408 77 A N -0.207 122.599 122.820 -0.022 0.000 2.024 77 A HA -0.249 4.071 4.320 0.000 0.000 0.220 77 A C 2.265 179.854 177.584 0.009 0.000 1.164 77 A CA 1.727 53.761 52.037 -0.006 0.000 0.643 77 A CB -0.545 18.463 19.000 0.013 0.000 0.806 77 A HN 0.475 nan 8.150 nan 0.000 0.451 78 E N -0.751 119.470 120.200 0.035 0.000 2.028 78 E HA -0.178 4.172 4.350 0.000 0.000 0.191 78 E C 2.027 178.650 176.600 0.039 0.000 0.988 78 E CA 0.878 57.306 56.400 0.047 0.000 0.799 78 E CB -0.098 29.647 29.700 0.075 0.000 0.755 78 E HN 0.433 nan 8.360 nan 0.000 0.447 79 E N 0.439 120.667 120.200 0.047 0.000 2.108 79 E HA -0.245 4.105 4.350 0.000 0.000 0.203 79 E C 1.826 178.430 176.600 0.006 0.000 1.022 79 E CA 1.388 57.810 56.400 0.037 0.000 0.823 79 E CB -0.437 29.272 29.700 0.016 0.000 0.744 79 E HN 0.310 nan 8.360 nan 0.000 0.456 80 A N 0.430 123.241 122.820 -0.016 0.000 1.902 80 A HA -0.160 4.160 4.320 0.000 0.000 0.217 80 A C 2.253 179.832 177.584 -0.009 0.000 1.181 80 A CA 1.609 53.634 52.037 -0.021 0.000 0.623 80 A CB -0.407 18.572 19.000 -0.036 0.000 0.818 80 A HN 0.126 nan 8.150 nan 0.000 0.443 81 R N -0.863 119.637 120.500 -0.000 0.000 2.115 81 R HA -0.023 4.317 4.340 0.000 0.000 0.230 81 R C 2.290 178.593 176.300 0.006 0.000 1.111 81 R CA 1.050 57.152 56.100 0.003 0.000 0.976 81 R CB -0.241 30.064 30.300 0.009 0.000 0.870 81 R HN 0.508 nan 8.270 nan 0.000 0.445 82 A N -0.289 122.538 122.820 0.012 0.000 1.970 82 A HA 0.019 4.339 4.320 0.000 0.000 0.216 82 A C 2.063 179.652 177.584 0.009 0.000 1.170 82 A CA 1.264 53.309 52.037 0.014 0.000 0.645 82 A CB -0.425 18.590 19.000 0.026 0.000 0.816 82 A HN 0.457 nan 8.150 nan 0.000 0.447 83 G N -1.261 107.542 108.800 0.005 0.000 2.744 83 G HA2 0.361 4.321 3.960 0.000 0.000 0.211 83 G HA3 0.361 4.321 3.960 0.000 0.000 0.211 83 G C 1.196 176.088 174.900 -0.013 0.000 1.143 83 G CA 0.707 45.807 45.100 -0.001 0.000 0.788 83 G HN 1.425 nan 8.290 nan 0.000 0.534 84 G N 0.556 109.348 108.800 -0.013 0.000 2.583 84 G HA2 -0.297 3.663 3.960 0.000 0.000 0.292 84 G HA3 -0.297 3.663 3.960 0.000 0.000 0.292 84 G C 0.071 174.949 174.900 -0.036 0.000 1.203 84 G CA 0.134 45.222 45.100 -0.020 0.000 0.987 84 G HN 0.449 nan 8.290 nan 0.000 0.554 85 E N 2.119 122.289 120.200 -0.049 0.000 2.383 85 E HA 0.521 4.871 4.350 0.000 0.000 0.264 85 E C 0.795 177.322 176.600 -0.122 0.000 1.050 85 E CA 0.830 57.181 56.400 -0.082 0.000 0.896 85 E CB 0.821 30.470 29.700 -0.085 0.000 0.982 85 E HN 2.075 nan 8.360 nan 0.000 0.424 86 G N 0.988 109.663 108.800 -0.208 0.000 2.302 86 G HA2 0.058 4.018 3.960 0.000 0.000 0.276 86 G HA3 0.058 4.018 3.960 0.000 0.000 0.276 86 G C -1.983 172.740 174.900 -0.296 0.000 1.316 86 G CA -0.990 43.917 45.100 -0.322 0.000 0.988 86 G HN 0.255 nan 8.290 nan 0.000 0.479 87 Y N -0.565 119.690 120.300 -0.076 0.000 2.346 87 Y HA 0.720 5.270 4.550 0.000 0.000 0.332 87 Y C -0.135 175.593 175.900 -0.286 0.000 0.985 87 Y CA -1.226 56.736 58.100 -0.231 0.000 1.112 87 Y CB 1.899 40.220 38.460 -0.232 0.000 1.170 87 Y HN 0.693 nan 8.280 nan 0.000 0.447 88 L N 4.693 125.783 121.223 -0.222 0.000 2.313 88 L HA 0.727 5.067 4.340 0.000 0.000 0.283 88 L C -1.889 174.772 176.870 -0.348 0.000 1.013 88 L CA -0.765 53.973 54.840 -0.170 0.000 0.816 88 L CB 0.371 42.378 42.059 -0.086 0.000 1.236 88 L HN 0.338 nan 8.230 nan 0.000 0.419 89 F N 5.517 125.498 119.950 0.053 0.000 2.458 89 F HA 0.585 5.112 4.527 0.000 0.000 0.336 89 F C -0.012 175.798 175.800 0.017 0.000 1.114 89 F CA -0.488 57.538 58.000 0.043 0.000 0.987 89 F CB 1.486 40.504 39.000 0.029 0.000 1.130 89 F HN 0.265 nan 8.300 nan 0.000 0.458 90 I N 2.380 123.049 120.570 0.165 0.000 2.354 90 I HA 0.202 4.372 4.170 0.000 0.000 0.292 90 I C -0.583 175.589 176.117 0.091 0.000 0.989 90 I CA -0.559 60.798 61.300 0.096 0.000 1.188 90 I CB 1.267 39.291 38.000 0.041 0.000 1.342 90 I HN 0.447 nan 8.210 nan 0.000 0.457 91 D N 5.380 125.821 120.400 0.068 0.000 2.396 91 D HA 0.348 4.988 4.640 0.000 0.000 0.225 91 D C -0.405 175.866 176.300 -0.047 0.000 1.121 91 D CA 0.165 54.170 54.000 0.008 0.000 0.853 91 D CB 0.912 41.718 40.800 0.009 0.000 1.043 91 D HN 0.559 nan 8.370 nan 0.000 0.500 92 T N 2.444 116.909 114.554 -0.148 0.000 2.618 92 T HA 0.337 4.687 4.350 0.000 0.000 0.293 92 T C -1.378 173.068 174.700 -0.423 0.000 1.093 92 T CA -0.574 61.359 62.100 -0.279 0.000 1.061 92 T CB 0.769 69.515 68.868 -0.203 0.000 1.498 92 T HN 0.361 nan 8.240 nan 0.000 0.494 93 H N -0.059 119.007 119.070 -0.007 0.000 2.529 93 H HA 0.677 5.233 4.556 0.000 0.000 0.348 93 H C 0.725 176.043 175.328 -0.016 0.000 1.152 93 H CA -0.057 55.996 56.048 0.009 0.000 1.202 93 H CB 1.909 31.691 29.762 0.034 0.000 1.562 93 H HN 0.712 nan 8.280 nan 0.000 0.515 94 A N 2.930 125.824 122.820 0.122 0.000 1.903 94 A HA 0.134 4.454 4.320 0.000 0.000 0.213 94 A C 0.716 178.344 177.584 0.073 0.000 1.185 94 A CA 1.224 53.291 52.037 0.051 0.000 0.628 94 A CB 0.194 19.209 19.000 0.025 0.000 0.830 94 A HN 0.406 nan 8.150 nan 0.000 0.446 95 V N -2.911 117.072 119.914 0.116 0.000 2.925 95 V HA 0.725 4.845 4.120 0.000 0.000 0.311 95 V C -1.033 175.138 176.094 0.129 0.000 1.104 95 V CA -1.033 61.348 62.300 0.135 0.000 0.954 95 V CB 1.636 33.558 31.823 0.165 0.000 1.022 95 V HN 0.147 nan 8.190 nan 0.000 0.427 96 I N 3.571 124.193 120.570 0.086 0.000 2.355 96 I HA 0.511 4.681 4.170 0.000 0.000 0.288 96 I C 0.505 176.619 176.117 -0.004 0.000 0.999 96 I CA -0.498 60.779 61.300 -0.039 0.000 1.163 96 I CB 1.492 39.449 38.000 -0.072 0.000 1.316 96 I HN 0.645 nan 8.210 nan 0.000 0.454 97 R N 4.411 124.895 120.500 -0.026 0.000 2.370 97 R HA 0.396 4.736 4.340 0.000 0.000 0.309 97 R C 0.026 176.211 176.300 -0.192 0.000 1.059 97 R CA -0.342 55.671 56.100 -0.145 0.000 0.981 97 R CB 0.048 30.248 30.300 -0.166 0.000 0.972 97 R HN 0.654 nan 8.270 nan 0.000 0.437 98 T N -0.703 113.710 114.554 -0.234 0.000 2.930 98 T HA 0.368 4.718 4.350 0.000 0.000 0.290 98 T C -2.047 172.532 174.700 -0.202 0.000 1.052 98 T CA -2.168 59.828 62.100 -0.174 0.000 1.017 98 T CB 2.277 71.076 68.868 -0.116 0.000 1.137 98 T HN 0.156 nan 8.240 nan 0.000 0.511 99 P HA -0.033 nan 4.420 nan 0.000 0.217 99 P C 1.567 178.790 177.300 -0.128 0.000 1.150 99 P CA 0.961 63.982 63.100 -0.132 0.000 0.832 99 P CB 0.028 31.671 31.700 -0.095 0.000 0.787 100 S N -1.336 114.298 115.700 -0.110 0.000 2.603 100 S HA 0.298 4.768 4.470 0.000 0.000 0.229 100 S C 0.913 175.441 174.600 -0.119 0.000 0.972 100 S CA 0.650 58.796 58.200 -0.090 0.000 0.935 100 S CB -1.170 61.996 63.200 -0.057 0.000 0.769 100 S HN 0.351 nan 8.310 nan 0.000 0.536 101 G N -0.270 108.407 108.800 -0.205 0.000 2.373 101 G HA2 -0.050 3.910 3.960 0.000 0.000 0.634 101 G HA3 -0.050 3.910 3.960 0.000 0.000 0.634 101 G C -1.277 173.408 174.900 -0.357 0.000 1.267 101 G CA -0.732 44.182 45.100 -0.310 0.000 1.008 101 G HN 0.230 nan 8.290 nan 0.000 0.497 102 Y N -0.534 119.680 120.300 -0.144 0.000 2.402 102 Y HA 0.512 5.062 4.550 0.000 0.000 0.333 102 Y C 0.862 176.740 175.900 -0.037 0.000 1.076 102 Y CA -0.079 57.956 58.100 -0.108 0.000 1.299 102 Y CB 1.265 39.625 38.460 -0.167 0.000 1.197 102 Y HN 0.592 nan 8.280 nan 0.000 0.517 103 L N 7.859 129.152 121.223 0.117 0.000 2.287 103 L HA 0.594 4.934 4.340 0.000 0.000 0.287 103 L C -2.596 174.332 176.870 0.097 0.000 1.022 103 L CA -2.538 52.354 54.840 0.087 0.000 0.814 103 L CB 1.007 43.094 42.059 0.048 0.000 1.217 103 L HN 0.309 nan 8.230 nan 0.000 0.420 104 P HA 0.147 nan 4.420 nan 0.000 0.267 104 P C 0.450 177.762 177.300 0.019 0.000 1.205 104 P CA 0.006 63.138 63.100 0.054 0.000 0.765 104 P CB 0.937 32.654 31.700 0.028 0.000 0.828 105 G N 2.537 111.344 108.800 0.013 0.000 2.551 105 G HA2 0.029 3.989 3.960 0.000 0.000 0.216 105 G HA3 0.029 3.989 3.960 0.000 0.000 0.216 105 G C 0.398 175.216 174.900 -0.138 0.000 1.137 105 G CA 0.067 45.151 45.100 -0.026 0.000 0.798 105 G HN 0.449 nan 8.290 nan 0.000 0.536 106 L N 2.297 123.439 121.223 -0.135 0.000 2.637 106 L HA 0.323 4.663 4.340 0.000 0.000 0.241 106 L C -2.351 174.402 176.870 -0.196 0.000 1.398 106 L CA -1.764 52.964 54.840 -0.187 0.000 0.895 106 L CB 1.477 43.440 42.059 -0.161 0.000 1.183 106 L HN -0.092 nan 8.230 nan 0.000 0.497 107 P HA 0.063 nan 4.420 nan 0.000 0.272 107 P C 1.003 178.044 177.300 -0.431 0.000 1.230 107 P CA -0.100 62.772 63.100 -0.380 0.000 0.788 107 P CB 1.261 32.572 31.700 -0.648 0.000 0.949 108 S N 1.844 117.371 115.700 -0.288 0.000 2.389 108 S HA -0.300 4.170 4.470 0.000 0.000 0.231 108 S C 1.973 176.502 174.600 -0.119 0.000 1.052 108 S CA 1.980 60.094 58.200 -0.142 0.000 1.053 108 S CB -2.064 61.131 63.200 -0.008 0.000 0.886 108 S HN 0.621 nan 8.310 nan 0.000 0.456 109 Y N 0.865 121.179 120.300 0.023 0.000 2.439 109 Y HA 0.323 4.873 4.550 0.000 0.000 0.292 109 Y C 2.119 178.040 175.900 0.037 0.000 1.130 109 Y CA 0.276 58.395 58.100 0.031 0.000 1.254 109 Y CB -0.806 37.676 38.460 0.037 0.000 1.000 109 Y HN 0.147 nan 8.280 nan 0.000 0.554 110 V N 0.213 120.038 119.914 -0.148 0.000 2.374 110 V HA -0.153 3.967 4.120 0.000 0.000 0.241 110 V C 2.295 178.356 176.094 -0.055 0.000 1.034 110 V CA 1.254 63.527 62.300 -0.045 0.000 1.037 110 V CB -0.549 31.200 31.823 -0.123 0.000 0.682 110 V HN 0.374 nan 8.190 nan 0.000 0.463 111 I N 1.369 121.870 120.570 -0.116 0.000 2.264 111 I HA -0.240 3.930 4.170 0.000 0.000 0.248 111 I C 2.522 178.611 176.117 -0.046 0.000 1.111 111 I CA 2.408 63.656 61.300 -0.087 0.000 1.382 111 I CB -0.352 37.586 38.000 -0.104 0.000 1.060 111 I HN 0.546 nan 8.210 nan 0.000 0.418 112 T N -3.126 111.414 114.554 -0.023 0.000 3.085 112 T HA 0.008 4.358 4.350 0.000 0.000 0.263 112 T C 1.681 176.390 174.700 0.015 0.000 1.127 112 T CA 0.534 62.633 62.100 -0.002 0.000 1.103 112 T CB -0.199 68.676 68.868 0.013 0.000 0.921 112 T HN 0.248 nan 8.240 nan 0.000 0.510 113 E N 1.272 121.488 120.200 0.027 0.000 2.086 113 E HA 0.205 4.555 4.350 0.000 0.000 0.190 113 E C 2.138 178.753 176.600 0.025 0.000 0.975 113 E CA 0.535 56.960 56.400 0.042 0.000 0.813 113 E CB -0.176 29.569 29.700 0.074 0.000 0.768 113 E HN 0.567 nan 8.360 nan 0.000 0.457 114 I N 1.039 121.615 120.570 0.009 0.000 2.406 114 I HA -0.145 4.025 4.170 0.000 0.000 0.249 114 I C 0.028 176.131 176.117 -0.024 0.000 1.122 114 I CA 0.329 61.623 61.300 -0.009 0.000 1.431 114 I CB -0.241 37.745 38.000 -0.024 0.000 1.087 114 I HN 0.011 nan 8.210 nan 0.000 0.424 115 N N 1.381 120.063 118.700 -0.029 0.000 2.667 115 N HA -0.110 4.630 4.740 0.000 0.000 0.263 115 N C -2.187 173.294 175.510 -0.048 0.000 1.038 115 N CA 0.320 53.349 53.050 -0.035 0.000 0.749 115 N CB -1.252 37.221 38.487 -0.023 0.000 0.892 115 N HN 0.345 nan 8.380 nan 0.000 0.546 116 P HA 0.188 nan 4.420 nan 0.000 0.274 116 P C 0.544 177.789 177.300 -0.091 0.000 1.246 116 P CA -0.318 62.733 63.100 -0.081 0.000 0.795 116 P CB 0.960 32.604 31.700 -0.094 0.000 1.006 117 S N -0.385 115.252 115.700 -0.104 0.000 2.388 117 S HA 0.081 4.551 4.470 0.000 0.000 0.223 117 S C 0.839 175.341 174.600 -0.163 0.000 1.034 117 S CA 0.496 58.631 58.200 -0.110 0.000 0.963 117 S CB 0.001 63.141 63.200 -0.100 0.000 0.827 117 S HN 0.363 nan 8.310 nan 0.000 0.481 118 V N 1.503 121.278 119.914 -0.232 0.000 2.841 118 V HA 0.505 4.625 4.120 0.000 0.000 0.310 118 V C -0.998 174.831 176.094 -0.442 0.000 1.090 118 V CA -0.710 61.347 62.300 -0.404 0.000 0.930 118 V CB 2.010 33.420 31.823 -0.689 0.000 1.014 118 V HN 0.189 nan 8.190 nan 0.000 0.425 119 I N 3.680 123.984 120.570 -0.442 0.000 2.382 119 I HA 0.475 4.645 4.170 0.000 0.000 0.286 119 I C -1.100 174.805 176.117 -0.354 0.000 1.002 119 I CA -0.133 60.988 61.300 -0.298 0.000 1.135 119 I CB 1.241 39.144 38.000 -0.162 0.000 1.288 119 I HN 0.423 nan 8.210 nan 0.000 0.448 120 F N 6.345 126.287 119.950 -0.014 0.000 2.399 120 F HA 0.521 5.048 4.527 0.000 0.000 0.334 120 F C 0.014 175.802 175.800 -0.021 0.000 1.097 120 F CA -0.628 57.364 58.000 -0.013 0.000 1.076 120 F CB 1.149 40.148 39.000 -0.002 0.000 1.162 120 F HN 0.178 nan 8.300 nan 0.000 0.495 121 L N 4.474 125.796 121.223 0.164 0.000 2.316 121 L HA 0.364 4.704 4.340 0.000 0.000 0.280 121 L C -1.128 175.783 176.870 0.069 0.000 1.006 121 L CA -0.813 54.073 54.840 0.076 0.000 0.836 121 L CB 1.294 43.368 42.059 0.024 0.000 1.221 121 L HN 0.391 nan 8.230 nan 0.000 0.418 122 L N 4.226 125.479 121.223 0.050 0.000 2.281 122 L HA 0.375 4.715 4.340 0.000 0.000 0.285 122 L C 0.019 176.891 176.870 0.004 0.000 1.074 122 L CA 0.407 55.258 54.840 0.019 0.000 0.817 122 L CB 0.829 42.891 42.059 0.004 0.000 1.168 122 L HN 0.547 nan 8.230 nan 0.000 0.434 123 E N 1.915 122.111 120.200 -0.008 0.000 2.369 123 E HA 0.887 5.237 4.350 0.000 0.000 0.270 123 E C -1.216 175.367 176.600 -0.027 0.000 0.909 123 E CA -0.930 55.457 56.400 -0.023 0.000 0.775 123 E CB 2.350 32.034 29.700 -0.027 0.000 1.270 123 E HN 0.645 nan 8.360 nan 0.000 0.445 124 A N 1.087 123.884 122.820 -0.037 0.000 2.567 124 A HA 0.357 4.677 4.320 0.000 0.000 0.289 124 A C -1.353 176.206 177.584 -0.042 0.000 1.177 124 A CA -0.710 51.306 52.037 -0.036 0.000 0.694 124 A CB 1.345 20.324 19.000 -0.035 0.000 1.292 124 A HN 0.634 nan 8.150 nan 0.000 0.425 125 D N 0.214 120.593 120.400 -0.036 0.000 2.425 125 D HA 0.209 4.849 4.640 0.000 0.000 0.247 125 D C -1.485 174.787 176.300 -0.048 0.000 1.147 125 D CA -1.136 52.843 54.000 -0.037 0.000 0.879 125 D CB 1.230 42.014 40.800 -0.027 0.000 1.179 125 D HN 0.056 nan 8.370 nan 0.000 0.456 126 P HA -0.164 nan 4.420 nan 0.000 0.217 126 P C 0.933 178.200 177.300 -0.055 0.000 1.148 126 P CA 1.483 64.540 63.100 -0.072 0.000 0.828 126 P CB 0.369 32.031 31.700 -0.064 0.000 0.783 127 K N -0.560 119.819 120.400 -0.035 0.000 1.984 127 K HA -0.064 4.256 4.320 0.000 0.000 0.209 127 K C 2.098 178.685 176.600 -0.022 0.000 1.046 127 K CA 1.202 57.476 56.287 -0.023 0.000 0.934 127 K CB -0.711 31.780 32.500 -0.015 0.000 0.717 127 K HN 0.092 nan 8.250 nan 0.000 0.438 128 I N 1.012 121.568 120.570 -0.024 0.000 2.315 128 I HA -0.300 3.870 4.170 0.000 0.000 0.251 128 I C 2.064 178.168 176.117 -0.022 0.000 1.125 128 I CA 1.362 62.650 61.300 -0.020 0.000 1.392 128 I CB -0.302 37.685 38.000 -0.021 0.000 1.065 128 I HN 0.194 nan 8.210 nan 0.000 0.424 129 I N -0.044 120.502 120.570 -0.040 0.000 2.617 129 I HA -0.228 3.942 4.170 0.000 0.000 0.256 129 I C 2.381 178.484 176.117 -0.024 0.000 1.167 129 I CA 0.836 62.108 61.300 -0.048 0.000 1.469 129 I CB -0.036 37.897 38.000 -0.111 0.000 1.098 129 I HN 0.219 nan 8.210 nan 0.000 0.436 130 L N 0.181 121.391 121.223 -0.021 0.000 2.131 130 L HA -0.151 4.189 4.340 0.000 0.000 0.206 130 L C 2.812 179.695 176.870 0.021 0.000 1.087 130 L CA 1.505 56.352 54.840 0.011 0.000 0.767 130 L CB -0.249 41.815 42.059 0.009 0.000 0.917 130 L HN 0.370 nan 8.230 nan 0.000 0.441 131 S N -0.181 115.524 115.700 0.009 0.000 2.382 131 S HA -0.199 4.271 4.470 0.000 0.000 0.228 131 S C 1.826 176.436 174.600 0.017 0.000 1.027 131 S CA 0.681 58.888 58.200 0.011 0.000 0.991 131 S CB -0.346 62.857 63.200 0.004 0.000 0.823 131 S HN 0.396 nan 8.310 nan 0.000 0.469 132 R N 0.638 121.149 120.500 0.018 0.000 2.340 132 R HA 0.233 4.573 4.340 0.000 0.000 0.215 132 R C 1.931 178.257 176.300 0.043 0.000 1.017 132 R CA 0.135 56.250 56.100 0.025 0.000 1.111 132 R CB -0.068 30.244 30.300 0.020 0.000 1.049 132 R HN 0.560 nan 8.270 nan 0.000 0.490 133 Q N 0.344 120.175 119.800 0.051 0.000 2.287 133 Q HA 0.001 4.341 4.340 0.000 0.000 0.201 133 Q C 1.231 177.258 176.000 0.044 0.000 0.946 133 Q CA 0.992 56.837 55.803 0.069 0.000 0.868 133 Q CB 0.550 29.345 28.738 0.095 0.000 0.967 133 Q HN 0.293 nan 8.270 nan 0.000 0.516 134 K N -0.266 120.155 120.400 0.034 0.000 2.334 134 K HA 0.160 4.480 4.320 0.000 0.000 0.195 134 K C 1.943 178.554 176.600 0.018 0.000 1.045 134 K CA -0.153 56.148 56.287 0.024 0.000 1.004 134 K CB 0.369 32.882 32.500 0.021 0.000 0.837 134 K HN -0.102 nan 8.250 nan 0.000 0.510 135 R N 1.510 122.021 120.500 0.018 0.000 2.090 135 R HA -0.031 4.309 4.340 0.000 0.000 0.228 135 R C -0.362 175.946 176.300 0.014 0.000 1.110 135 R CA 1.284 57.392 56.100 0.014 0.000 0.973 135 R CB 0.152 30.459 30.300 0.012 0.000 0.869 135 R HN 0.081 nan 8.270 nan 0.000 0.440 136 D N -0.643 119.768 120.400 0.018 0.000 2.440 136 D HA 0.142 4.782 4.640 0.000 0.000 0.252 136 D C -1.223 175.089 176.300 0.020 0.000 1.180 136 D CA -0.004 54.006 54.000 0.017 0.000 0.894 136 D CB 1.775 42.586 40.800 0.017 0.000 1.111 136 D HN -0.193 nan 8.370 nan 0.000 0.544 137 T N 1.636 116.199 114.554 0.015 0.000 3.341 137 T HA 0.093 4.443 4.350 0.000 0.000 0.234 137 T C 0.586 175.293 174.700 0.012 0.000 0.890 137 T CA -0.181 61.927 62.100 0.014 0.000 0.952 137 T CB -0.426 68.448 68.868 0.010 0.000 1.146 137 T HN 0.356 nan 8.240 nan 0.000 0.591 138 T N 0.125 114.688 114.554 0.015 0.000 3.855 138 T HA 0.508 4.858 4.350 0.000 0.000 0.306 138 T C 0.955 175.665 174.700 0.016 0.000 1.575 138 T CA -0.794 61.315 62.100 0.015 0.000 1.214 138 T CB 0.358 69.236 68.868 0.017 0.000 1.262 138 T HN 0.155 nan 8.240 nan 0.000 0.883 139 R N 0.996 121.502 120.500 0.011 0.000 1.422 139 R HA -0.089 4.251 4.340 0.000 0.000 0.153 139 R C 0.121 176.420 176.300 -0.003 0.000 0.806 139 R CA 0.905 57.008 56.100 0.005 0.000 1.868 139 R CB -1.816 28.490 30.300 0.009 0.000 0.905 139 R HN 0.736 nan 8.270 nan 0.000 0.617 140 N N 1.807 120.507 118.700 0.001 0.000 2.684 140 N HA -0.222 4.518 4.740 0.000 0.000 0.284 140 N C 0.291 175.787 175.510 -0.023 0.000 1.067 140 N CA 0.950 53.998 53.050 -0.004 0.000 0.791 140 N CB -0.015 38.472 38.487 0.001 0.000 0.934 140 N HN 0.398 nan 8.380 nan 0.000 0.566 141 R N 1.971 122.444 120.500 -0.044 0.000 2.320 141 R HA -0.012 4.328 4.340 0.000 0.000 0.211 141 R C 0.610 176.856 176.300 -0.090 0.000 0.931 141 R CA 0.462 56.519 56.100 -0.071 0.000 1.071 141 R CB -0.542 29.702 30.300 -0.095 0.000 1.025 141 R HN 0.603 nan 8.270 nan 0.000 0.495 142 N N 1.317 119.977 118.700 -0.067 0.000 2.704 142 N HA -0.259 4.481 4.740 0.000 0.000 0.259 142 N C -0.690 174.765 175.510 -0.091 0.000 0.957 142 N CA 0.914 53.933 53.050 -0.052 0.000 0.804 142 N CB -0.659 37.815 38.487 -0.022 0.000 0.917 142 N HN 0.271 nan 8.380 nan 0.000 0.545 143 D N -0.553 119.726 120.400 -0.202 0.000 2.271 143 D HA 0.013 4.653 4.640 0.000 0.000 0.206 143 D C -0.162 175.999 176.300 -0.231 0.000 0.967 143 D CA 0.632 54.471 54.000 -0.269 0.000 0.867 143 D CB 0.051 40.606 40.800 -0.409 0.000 0.960 143 D HN 0.461 nan 8.370 nan 0.000 0.509 144 Y N 1.374 121.672 120.300 -0.004 0.000 2.594 144 Y HA 0.196 4.746 4.550 0.000 0.000 0.344 144 Y C 1.641 177.543 175.900 0.004 0.000 1.185 144 Y CA -0.762 57.340 58.100 0.004 0.000 1.565 144 Y CB -0.386 38.081 38.460 0.011 0.000 1.415 144 Y HN -0.142 nan 8.280 nan 0.000 0.488 145 S N 1.047 116.826 115.700 0.132 0.000 2.446 145 S HA -0.124 4.346 4.470 0.000 0.000 0.200 145 S C 0.574 175.227 174.600 0.087 0.000 1.248 145 S CA 0.909 59.156 58.200 0.078 0.000 1.813 145 S CB -0.365 62.866 63.200 0.052 0.000 0.870 145 S HN 0.719 nan 8.310 nan 0.000 0.371 146 D N 1.309 121.753 120.400 0.074 0.000 2.432 146 D HA 0.089 4.729 4.640 0.000 0.000 0.258 146 D C 0.979 177.312 176.300 0.056 0.000 1.146 146 D CA -0.396 53.638 54.000 0.056 0.000 1.015 146 D CB 0.585 41.410 40.800 0.041 0.000 1.107 146 D HN 0.641 nan 8.370 nan 0.000 0.529 147 E N -0.572 119.642 120.200 0.025 0.000 2.338 147 E HA -0.201 4.149 4.350 0.000 0.000 0.197 147 E C 1.557 178.161 176.600 0.005 0.000 1.007 147 E CA 1.032 57.430 56.400 -0.005 0.000 0.849 147 E CB -0.170 29.520 29.700 -0.016 0.000 0.774 147 E HN 0.393 nan 8.360 nan 0.000 0.506 148 S N 0.521 116.240 115.700 0.031 0.000 2.423 148 S HA -0.074 4.396 4.470 0.000 0.000 0.231 148 S C 2.017 176.660 174.600 0.071 0.000 1.014 148 S CA 0.773 58.999 58.200 0.044 0.000 0.965 148 S CB -0.100 63.129 63.200 0.048 0.000 0.785 148 S HN 0.203 nan 8.310 nan 0.000 0.495 149 V N 1.650 121.620 119.914 0.092 0.000 2.453 149 V HA -0.009 4.111 4.120 0.000 0.000 0.247 149 V C 2.376 178.554 176.094 0.139 0.000 1.048 149 V CA 1.564 63.958 62.300 0.158 0.000 1.049 149 V CB -0.473 31.480 31.823 0.217 0.000 0.672 149 V HN 0.544 nan 8.190 nan 0.000 0.457 150 I N -0.844 119.716 120.570 -0.016 0.000 2.179 150 I HA -0.222 3.948 4.170 0.000 0.000 0.242 150 I C 2.405 178.463 176.117 -0.099 0.000 1.088 150 I CA 1.105 62.266 61.300 -0.232 0.000 1.357 150 I CB -0.414 37.391 38.000 -0.325 0.000 1.051 150 I HN 0.271 nan 8.210 nan 0.000 0.409 151 L N 1.052 122.248 121.223 -0.045 0.000 2.012 151 L HA -0.252 4.088 4.340 0.000 0.000 0.210 151 L C 2.529 179.398 176.870 -0.001 0.000 1.073 151 L CA 1.979 56.803 54.840 -0.027 0.000 0.748 151 L CB -1.210 40.849 42.059 -0.001 0.000 0.891 151 L HN 0.366 nan 8.230 nan 0.000 0.431 152 E N -1.673 118.570 120.200 0.071 0.000 2.150 152 E HA -0.184 4.166 4.350 0.000 0.000 0.193 152 E C 1.776 178.459 176.600 0.138 0.000 0.985 152 E CA 1.582 58.077 56.400 0.158 0.000 0.814 152 E CB 0.165 30.012 29.700 0.245 0.000 0.752 152 E HN 0.429 nan 8.360 nan 0.000 0.466 153 T N 0.853 115.477 114.554 0.115 0.000 2.851 153 T HA -0.013 4.337 4.350 0.000 0.000 0.262 153 T C 1.849 176.528 174.700 -0.036 0.000 1.043 153 T CA 0.819 62.979 62.100 0.101 0.000 1.140 153 T CB -0.101 68.939 68.868 0.287 0.000 0.872 153 T HN 0.160 nan 8.240 nan 0.000 0.446 154 I N 1.672 122.203 120.570 -0.064 0.000 2.163 154 I HA -0.233 3.937 4.170 0.000 0.000 0.243 154 I C 2.414 178.397 176.117 -0.224 0.000 1.085 154 I CA 1.041 62.274 61.300 -0.113 0.000 1.347 154 I CB -0.238 37.701 38.000 -0.102 0.000 1.044 154 I HN 0.183 nan 8.210 nan 0.000 0.408 155 N N 0.485 119.002 118.700 -0.305 0.000 2.142 155 N HA -0.143 4.597 4.740 0.000 0.000 0.186 155 N C 1.784 176.557 175.510 -1.229 0.000 1.023 155 N CA 1.462 54.107 53.050 -0.674 0.000 0.852 155 N CB -0.461 37.696 38.487 -0.550 0.000 0.998 155 N HN 0.221 nan 8.380 nan 0.000 0.424 156 F N 1.331 120.774 119.950 -0.845 0.000 2.234 156 F HA -0.032 4.495 4.527 0.000 0.000 0.299 156 F C 2.280 177.805 175.800 -0.459 0.000 1.087 156 F CA 0.831 58.395 58.000 -0.726 0.000 1.340 156 F CB -0.311 38.147 39.000 -0.903 0.000 1.031 156 F HN 0.024 nan 8.300 nan 0.000 0.500 157 A N 0.030 122.719 122.820 -0.219 0.000 1.898 157 A HA -0.164 4.156 4.320 0.000 0.000 0.216 157 A C 2.279 179.781 177.584 -0.136 0.000 1.181 157 A CA 1.377 53.350 52.037 -0.107 0.000 0.620 157 A CB -0.574 18.392 19.000 -0.058 0.000 0.819 157 A HN 0.269 nan 8.150 nan 0.000 0.442 158 R N -1.539 118.813 120.500 -0.247 0.000 2.081 158 R HA -0.156 4.184 4.340 0.000 0.000 0.235 158 R C 2.043 178.295 176.300 -0.081 0.000 1.131 158 R CA 1.897 57.886 56.100 -0.185 0.000 0.960 158 R CB -0.478 29.679 30.300 -0.238 0.000 0.856 158 R HN 0.675 nan 8.270 nan 0.000 0.436 159 Y N -0.130 120.088 120.300 -0.136 0.000 2.163 159 Y HA -0.064 4.486 4.550 0.000 0.000 0.288 159 Y C 2.445 178.297 175.900 -0.079 0.000 1.136 159 Y CA 0.495 58.511 58.100 -0.141 0.000 1.147 159 Y CB -1.125 37.192 38.460 -0.237 0.000 0.987 159 Y HN 0.078 nan 8.280 nan 0.000 0.509 160 A N 0.311 123.181 122.820 0.083 0.000 1.902 160 A HA -0.063 4.257 4.320 0.000 0.000 0.217 160 A C 2.506 180.096 177.584 0.011 0.000 1.181 160 A CA 1.944 54.014 52.037 0.056 0.000 0.623 160 A CB -1.195 17.840 19.000 0.059 0.000 0.818 160 A HN 0.397 nan 8.150 nan 0.000 0.443 161 A N -0.979 121.835 122.820 -0.009 0.000 1.930 161 A HA -0.055 4.265 4.320 0.000 0.000 0.217 161 A C 2.284 179.849 177.584 -0.032 0.000 1.175 161 A CA 2.207 54.226 52.037 -0.030 0.000 0.627 161 A CB -1.137 17.841 19.000 -0.036 0.000 0.815 161 A HN 0.433 nan 8.150 nan 0.000 0.443 162 T N 0.231 114.776 114.554 -0.015 0.000 2.857 162 T HA 0.066 4.416 4.350 0.000 0.000 0.266 162 T C 2.221 176.909 174.700 -0.019 0.000 1.048 162 T CA 1.315 63.404 62.100 -0.018 0.000 1.139 162 T CB -0.382 68.486 68.868 -0.001 0.000 0.874 162 T HN 0.568 nan 8.240 nan 0.000 0.455 163 A N 1.687 124.504 122.820 -0.005 0.000 1.877 163 A HA -0.091 4.229 4.320 0.000 0.000 0.216 163 A C 2.599 180.168 177.584 -0.025 0.000 1.186 163 A CA 1.897 53.928 52.037 -0.010 0.000 0.620 163 A CB -0.927 18.076 19.000 0.004 0.000 0.822 163 A HN 0.441 nan 8.150 nan 0.000 0.443 164 S N 0.079 115.758 115.700 -0.035 0.000 2.383 164 S HA -0.075 4.395 4.470 0.000 0.000 0.229 164 S C 2.223 176.789 174.600 -0.056 0.000 1.030 164 S CA 1.198 59.365 58.200 -0.054 0.000 1.002 164 S CB -0.449 62.710 63.200 -0.069 0.000 0.829 164 S HN 0.802 nan 8.310 nan 0.000 0.467 165 A N 1.036 123.823 122.820 -0.055 0.000 1.930 165 A HA -0.003 4.317 4.320 0.000 0.000 0.217 165 A C 2.319 179.873 177.584 -0.050 0.000 1.175 165 A CA 1.252 53.252 52.037 -0.062 0.000 0.627 165 A CB -0.781 18.178 19.000 -0.067 0.000 0.815 165 A HN 0.346 nan 8.150 nan 0.000 0.443 166 V N 0.134 120.024 119.914 -0.039 0.000 2.407 166 V HA -0.238 3.882 4.120 0.000 0.000 0.248 166 V C 2.540 178.617 176.094 -0.029 0.000 1.055 166 V CA 1.823 64.103 62.300 -0.032 0.000 1.049 166 V CB -0.675 31.132 31.823 -0.026 0.000 0.662 166 V HN 0.564 nan 8.190 nan 0.000 0.455 167 L N -0.101 121.104 121.223 -0.030 0.000 2.046 167 L HA -0.124 4.216 4.340 0.000 0.000 0.208 167 L C 2.478 179.331 176.870 -0.028 0.000 1.077 167 L CA 1.752 56.576 54.840 -0.026 0.000 0.747 167 L CB -0.559 41.482 42.059 -0.030 0.000 0.896 167 L HN 0.374 nan 8.230 nan 0.000 0.432 168 A N -1.156 121.641 122.820 -0.038 0.000 2.147 168 A HA 0.315 4.635 4.320 0.000 0.000 0.211 168 A C 1.589 179.151 177.584 -0.038 0.000 1.160 168 A CA 0.709 52.724 52.037 -0.037 0.000 0.781 168 A CB -0.001 18.969 19.000 -0.049 0.000 0.842 168 A HN 0.496 nan 8.150 nan 0.000 0.475 169 G N -0.154 108.621 108.800 -0.040 0.000 2.142 169 G HA2 -0.141 3.819 3.960 0.000 0.000 0.225 169 G HA3 -0.141 3.819 3.960 0.000 0.000 0.225 169 G C 0.279 175.147 174.900 -0.052 0.000 1.015 169 G CA 0.712 45.788 45.100 -0.040 0.000 0.716 169 G HN 1.536 nan 8.290 nan 0.000 0.508 170 S N -0.502 115.158 115.700 -0.065 0.000 2.681 170 S HA 0.860 5.330 4.470 0.000 0.000 0.299 170 S C 0.682 175.222 174.600 -0.100 0.000 1.113 170 S CA 0.735 58.882 58.200 -0.088 0.000 1.013 170 S CB 1.730 64.871 63.200 -0.099 0.000 1.076 170 S HN 1.372 nan 8.310 nan 0.000 0.534 171 T N 0.069 114.545 114.554 -0.129 0.000 2.874 171 T HA 0.653 5.003 4.350 0.000 0.000 0.281 171 T C -0.166 174.435 174.700 -0.164 0.000 0.994 171 T CA -0.736 61.286 62.100 -0.129 0.000 1.015 171 T CB 0.736 69.523 68.868 -0.136 0.000 1.028 171 T HN 0.757 nan 8.240 nan 0.000 0.523 172 V N 0.648 120.481 119.914 -0.135 0.000 2.495 172 V HA 0.680 4.800 4.120 0.000 0.000 0.298 172 V C -0.197 175.825 176.094 -0.119 0.000 1.031 172 V CA -0.984 61.234 62.300 -0.137 0.000 0.871 172 V CB 1.488 33.261 31.823 -0.083 0.000 0.988 172 V HN 0.864 nan 8.190 nan 0.000 0.432 173 K N 2.715 123.038 120.400 -0.128 0.000 2.426 173 K HA 0.616 4.936 4.320 0.000 0.000 0.254 173 K C -1.378 175.257 176.600 0.059 0.000 0.936 173 K CA -0.539 55.730 56.287 -0.030 0.000 0.801 173 K CB 2.413 34.915 32.500 0.004 0.000 1.139 173 K HN 0.564 nan 8.250 nan 0.000 0.424 174 V N 5.430 125.373 119.914 0.048 0.000 2.465 174 V HA 0.396 4.516 4.120 0.000 0.000 0.279 174 V C 0.254 176.389 176.094 0.067 0.000 1.045 174 V CA -0.563 61.766 62.300 0.048 0.000 0.938 174 V CB 1.152 32.983 31.823 0.013 0.000 0.986 174 V HN 0.520 nan 8.190 nan 0.000 0.467 175 I N 5.265 125.873 120.570 0.063 0.000 2.447 175 I HA 0.361 4.531 4.170 0.000 0.000 0.287 175 I C -0.224 175.894 176.117 0.002 0.000 1.023 175 I CA -0.555 60.765 61.300 0.033 0.000 1.083 175 I CB 1.998 40.008 38.000 0.016 0.000 1.245 175 I HN 0.260 nan 8.210 nan 0.000 0.434 176 V N 5.521 125.429 119.914 -0.009 0.000 2.530 176 V HA 0.206 4.326 4.120 0.000 0.000 0.282 176 V C 0.419 176.497 176.094 -0.027 0.000 1.048 176 V CA -0.570 61.719 62.300 -0.017 0.000 0.997 176 V CB 1.233 33.046 31.823 -0.017 0.000 0.987 176 V HN 0.690 nan 8.190 nan 0.000 0.477 177 N N 4.281 122.964 118.700 -0.029 0.000 2.462 177 N HA 0.247 4.987 4.740 0.000 0.000 0.242 177 N C -0.657 174.835 175.510 -0.029 0.000 1.010 177 N CA -0.275 52.755 53.050 -0.035 0.000 0.939 177 N CB 1.273 39.739 38.487 -0.035 0.000 1.127 177 N HN 0.435 nan 8.380 nan 0.000 0.509 178 V N 3.578 123.474 119.914 -0.029 0.000 2.479 178 V HA -0.004 4.116 4.120 0.000 0.000 0.281 178 V C 1.734 177.814 176.094 -0.023 0.000 1.031 178 V CA -0.200 62.086 62.300 -0.024 0.000 1.038 178 V CB 0.796 32.605 31.823 -0.023 0.000 0.981 178 V HN 0.759 nan 8.190 nan 0.000 0.478 179 E N 5.465 125.654 120.200 -0.019 0.000 2.048 179 E HA -0.197 4.153 4.350 0.000 0.000 0.202 179 E C 1.974 178.564 176.600 -0.015 0.000 1.021 179 E CA 2.261 58.651 56.400 -0.016 0.000 0.825 179 E CB -0.780 28.912 29.700 -0.013 0.000 0.756 179 E HN 0.771 nan 8.360 nan 0.000 0.454 180 G N 0.225 109.016 108.800 -0.015 0.000 2.739 180 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 180 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 180 G C 0.355 175.245 174.900 -0.017 0.000 1.298 180 G CA 0.913 46.004 45.100 -0.014 0.000 0.804 180 G HN 0.445 nan 8.290 nan 0.000 0.623 181 D N 0.263 120.652 120.400 -0.020 0.000 2.225 181 D HA 0.396 5.036 4.640 0.000 0.000 0.248 181 D C -1.676 174.605 176.300 -0.031 0.000 1.096 181 D CA -2.378 51.608 54.000 -0.024 0.000 0.863 181 D CB 2.032 42.819 40.800 -0.022 0.000 1.156 181 D HN -0.019 nan 8.370 nan 0.000 0.450 182 P HA 0.107 nan 4.420 nan 0.000 0.257 182 P C 1.062 178.327 177.300 -0.060 0.000 1.241 182 P CA 0.052 63.123 63.100 -0.048 0.000 0.816 182 P CB 0.528 32.199 31.700 -0.048 0.000 1.150 183 S N -0.720 114.950 115.700 -0.050 0.000 2.453 183 S HA -0.002 4.468 4.470 0.000 0.000 0.231 183 S C 1.635 176.202 174.600 -0.055 0.000 1.005 183 S CA 0.555 58.724 58.200 -0.053 0.000 0.949 183 S CB -0.868 62.309 63.200 -0.038 0.000 0.774 183 S HN -0.003 nan 8.310 nan 0.000 0.510 184 I N 1.321 121.862 120.570 -0.048 0.000 2.163 184 I HA -0.166 4.004 4.170 0.000 0.000 0.240 184 I C 2.671 178.752 176.117 -0.061 0.000 1.081 184 I CA 1.215 62.489 61.300 -0.045 0.000 1.353 184 I CB -0.490 37.490 38.000 -0.034 0.000 1.054 184 I HN 0.283 nan 8.210 nan 0.000 0.407 185 A N 0.670 123.446 122.820 -0.073 0.000 1.883 185 A HA -0.248 4.072 4.320 0.000 0.000 0.217 185 A C 2.530 180.023 177.584 -0.151 0.000 1.186 185 A CA 2.191 54.166 52.037 -0.103 0.000 0.624 185 A CB -1.144 17.794 19.000 -0.104 0.000 0.822 185 A HN 0.450 nan 8.150 nan 0.000 0.444 186 A N 0.147 122.880 122.820 -0.144 0.000 1.883 186 A HA -0.240 4.080 4.320 0.000 0.000 0.217 186 A C 1.979 179.474 177.584 -0.149 0.000 1.186 186 A CA 1.831 53.762 52.037 -0.177 0.000 0.624 186 A CB -0.712 18.198 19.000 -0.149 0.000 0.822 186 A HN 0.629 nan 8.150 nan 0.000 0.444 187 N N -0.701 117.941 118.700 -0.096 0.000 2.270 187 N HA -0.128 4.612 4.740 0.000 0.000 0.181 187 N C 1.688 177.160 175.510 -0.064 0.000 1.016 187 N CA 1.226 54.237 53.050 -0.066 0.000 0.870 187 N CB -0.232 38.233 38.487 -0.038 0.000 0.979 187 N HN 0.414 nan 8.380 nan 0.000 0.431 188 E N 1.669 121.826 120.200 -0.072 0.000 2.085 188 E HA -0.047 4.303 4.350 0.000 0.000 0.194 188 E C 2.058 178.613 176.600 -0.075 0.000 0.994 188 E CA 0.636 57.008 56.400 -0.048 0.000 0.801 188 E CB -0.353 29.327 29.700 -0.033 0.000 0.743 188 E HN 0.356 nan 8.360 nan 0.000 0.453 189 I N 0.148 120.584 120.570 -0.224 0.000 2.163 189 I HA -0.292 3.878 4.170 0.000 0.000 0.243 189 I C 2.320 178.331 176.117 -0.176 0.000 1.085 189 I CA 1.043 62.077 61.300 -0.443 0.000 1.347 189 I CB -0.293 37.267 38.000 -0.734 0.000 1.044 189 I HN 0.094 nan 8.210 nan 0.000 0.408 190 I N 0.154 120.651 120.570 -0.122 0.000 2.226 190 I HA -0.292 3.878 4.170 0.000 0.000 0.245 190 I C 2.724 178.842 176.117 0.001 0.000 1.100 190 I CA 1.279 62.566 61.300 -0.022 0.000 1.374 190 I CB -0.436 37.574 38.000 0.016 0.000 1.057 190 I HN 0.136 nan 8.210 nan 0.000 0.413 191 R N 0.631 121.135 120.500 0.006 0.000 2.091 191 R HA -0.144 4.196 4.340 0.000 0.000 0.238 191 R C 2.444 178.768 176.300 0.040 0.000 1.136 191 R CA 1.866 57.982 56.100 0.027 0.000 0.959 191 R CB -0.149 30.165 30.300 0.024 0.000 0.856 191 R HN 0.298 nan 8.270 nan 0.000 0.437 192 S N 0.057 115.806 115.700 0.082 0.000 2.447 192 S HA -0.070 4.400 4.470 0.000 0.000 0.233 192 S C 1.572 176.212 174.600 0.067 0.000 1.006 192 S CA 0.848 59.126 58.200 0.130 0.000 0.957 192 S CB 0.037 63.430 63.200 0.322 0.000 0.773 192 S HN 0.243 nan 8.310 nan 0.000 0.507 193 M N 0.651 120.235 119.600 -0.027 0.000 2.595 193 M HA 0.244 4.724 4.480 0.000 0.000 0.248 193 M C 0.582 176.772 176.300 -0.183 0.000 1.119 193 M CA 0.607 55.754 55.300 -0.255 0.000 1.079 193 M CB -0.898 31.226 32.600 -0.793 0.000 1.472 193 M HN 0.028 nan 8.290 nan 0.000 0.501 194 K N 0.000 120.381 120.400 -0.031 0.000 2.780 194 K HA 0.000 4.320 4.320 0.000 0.000 0.191 194 K CA 0.000 56.332 56.287 0.075 0.000 0.838 194 K CB 0.000 32.544 32.500 0.073 0.000 1.064 194 K HN 0.000 nan 8.250 nan 0.000 0.543