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 3jxh_1_C DATA FIRST_RESID 58 DATA SEQUENCE PYWAYSGAYG PEHWVTSSVS cGGRHQSPID ILDQYARVGE EYQELQLDGF DATA SEQUENCE DNESSNKTWM KNTGKTVAIL LKDDYFVSGA GLPGRFKAEK VEFHWGHSNG DATA SEQUENCE SAGSEHSING RRFPVEMQIF FYNPDDFDSF QTAISENRII GAMAIFFQVS DATA SEQUENCE PRDNSALDPI IHGLKGVVHH EKETFLDPFV LRDLLPASLG SYYRYTGSLT DATA SEQUENCE TPPcSEIVEW IVFRRPVPIS YHQLEAFYSI FTTEXXXXXX SVEYLRNNFR DATA SEQUENCE PQQRLHDRVV SKS 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 58 P HA 0.000 nan 4.420 nan 0.000 0.216 58 P C 0.000 177.369 177.300 0.114 0.000 1.155 58 P CA 0.000 63.152 63.100 0.086 0.000 0.800 58 P CB 0.000 31.747 31.700 0.079 0.000 0.726 59 Y N 3.439 123.697 120.300 -0.069 0.000 2.425 59 Y HA 0.487 5.037 4.550 0.000 0.000 0.331 59 Y C -0.292 175.567 175.900 -0.068 0.000 1.157 59 Y CA 0.305 58.286 58.100 -0.199 0.000 1.372 59 Y CB 0.562 38.775 38.460 -0.412 0.000 1.253 59 Y HN 0.469 nan 8.280 nan 0.000 0.536 60 W N 4.835 125.530 121.300 -1.009 0.000 3.083 60 W HA 0.856 5.516 4.660 0.001 0.000 0.333 60 W C -1.948 174.063 176.519 -0.847 0.000 1.217 60 W CA -1.268 55.641 57.345 -0.727 0.000 1.170 60 W CB 0.989 29.986 29.460 -0.771 0.000 1.437 60 W HN 0.831 nan 8.180 nan 0.000 0.557 61 A N 0.733 123.549 122.820 -0.006 0.000 2.552 61 A HA 0.710 5.030 4.320 0.000 0.000 0.288 61 A C -1.568 176.200 177.584 0.306 0.000 1.193 61 A CA -0.655 51.338 52.037 -0.074 0.000 0.713 61 A CB 1.194 20.198 19.000 0.007 0.000 1.305 61 A HN 0.619 nan 8.150 nan 0.000 0.424 62 Y N 0.760 121.229 120.300 0.282 0.000 2.457 62 Y HA 0.299 4.849 4.550 0.000 0.000 0.263 62 Y C 1.195 177.136 175.900 0.068 0.000 1.164 62 Y CA 0.808 59.040 58.100 0.220 0.000 1.274 62 Y CB 0.296 38.813 38.460 0.096 0.000 1.097 62 Y HN 0.774 nan 8.280 nan 0.000 0.523 63 S N -2.488 113.341 115.700 0.215 0.000 2.672 63 S HA 0.774 5.244 4.470 0.000 0.000 0.271 63 S C 0.073 174.770 174.600 0.163 0.000 1.171 63 S CA -0.497 57.786 58.200 0.138 0.000 0.817 63 S CB 1.542 64.799 63.200 0.095 0.000 1.150 63 S HN 0.690 nan 8.310 nan 0.000 0.478 64 G N 0.747 109.621 108.800 0.124 0.000 2.632 64 G HA2 0.267 4.227 3.960 0.000 0.000 0.224 64 G HA3 0.267 4.227 3.960 0.000 0.000 0.224 64 G C 0.838 175.788 174.900 0.083 0.000 1.341 64 G CA 0.302 45.470 45.100 0.113 0.000 0.880 64 G HN 1.995 nan 8.290 nan 0.000 0.566 65 A N -1.540 121.262 122.820 -0.030 0.000 2.119 65 A HA 0.322 4.642 4.320 0.000 0.000 0.217 65 A C 1.579 178.887 177.584 -0.460 0.000 1.153 65 A CA 2.192 54.014 52.037 -0.358 0.000 0.692 65 A CB -0.218 18.524 19.000 -0.431 0.000 0.799 65 A HN 0.950 nan 8.150 nan 0.000 0.458 66 Y N -0.367 120.002 120.300 0.116 0.000 2.636 66 Y HA 0.359 4.909 4.550 0.000 0.000 0.260 66 Y C 1.604 177.712 175.900 0.347 0.000 1.177 66 Y CA -0.518 57.720 58.100 0.229 0.000 1.209 66 Y CB 0.020 38.616 38.460 0.228 0.000 1.166 66 Y HN 0.275 nan 8.280 nan 0.000 0.531 67 G N 1.023 110.049 108.800 0.377 0.000 2.653 67 G HA2 0.100 4.061 3.960 0.000 0.000 0.265 67 G HA3 0.100 4.061 3.960 0.000 0.000 0.265 67 G C -1.628 173.186 174.900 -0.144 0.000 1.237 67 G CA -0.979 44.257 45.100 0.226 0.000 0.946 67 G HN -0.004 nan 8.290 nan 0.000 0.522 68 P HA -0.075 nan 4.420 nan 0.000 0.217 68 P C 1.418 178.171 177.300 -0.911 0.000 1.148 68 P CA 1.200 63.296 63.100 -1.674 0.000 0.828 68 P CB 0.218 31.211 31.700 -1.178 0.000 0.783 69 E N -1.868 118.009 120.200 -0.538 0.000 2.418 69 E HA -0.139 4.212 4.350 0.000 0.000 0.197 69 E C 1.096 177.401 176.600 -0.491 0.000 1.026 69 E CA 0.613 56.726 56.400 -0.478 0.000 0.862 69 E CB -0.240 29.171 29.700 -0.482 0.000 0.799 69 E HN 0.548 nan 8.360 nan 0.000 0.518 70 H N -2.043 116.971 119.070 -0.093 0.000 2.652 70 H HA 0.016 4.573 4.556 0.000 0.000 0.274 70 H C 1.125 176.577 175.328 0.208 0.000 1.021 70 H CA -0.146 55.927 56.048 0.043 0.000 1.187 70 H CB 0.172 29.955 29.762 0.034 0.000 1.505 70 H HN 0.249 nan 8.280 nan 0.000 0.530 71 W N 1.262 122.616 121.300 0.091 0.000 2.325 71 W HA -0.162 4.498 4.660 0.000 0.000 0.299 71 W C 2.350 178.889 176.519 0.033 0.000 1.215 71 W CA 0.703 58.078 57.345 0.050 0.000 1.244 71 W CB -1.257 28.173 29.460 -0.049 0.000 1.140 71 W HN 0.029 nan 8.180 nan 0.000 0.523 72 V N 0.727 120.786 119.914 0.242 0.000 2.568 72 V HA -0.309 3.811 4.120 0.000 0.000 0.253 72 V C 2.002 178.169 176.094 0.122 0.000 1.072 72 V CA 2.770 65.154 62.300 0.140 0.000 1.084 72 V CB -0.726 31.145 31.823 0.080 0.000 0.676 72 V HN 0.150 nan 8.190 nan 0.000 0.469 73 T N 0.009 114.652 114.554 0.149 0.000 2.720 73 T HA -0.174 4.176 4.350 0.000 0.000 0.268 73 T C 1.938 176.710 174.700 0.119 0.000 1.037 73 T CA 2.175 64.352 62.100 0.129 0.000 1.144 73 T CB -0.253 68.705 68.868 0.149 0.000 0.864 73 T HN 0.634 nan 8.240 nan 0.000 0.444 74 S N 0.463 116.249 115.700 0.144 0.000 2.468 74 S HA 0.168 4.638 4.470 0.000 0.000 0.226 74 S C 0.878 175.517 174.600 0.065 0.000 1.051 74 S CA -0.144 58.124 58.200 0.113 0.000 0.943 74 S CB 0.428 63.714 63.200 0.144 0.000 0.810 74 S HN 0.254 nan 8.310 nan 0.000 0.509 75 S N 1.303 117.037 115.700 0.058 0.000 2.667 75 S HA 0.308 4.778 4.470 0.000 0.000 0.304 75 S C 0.661 175.283 174.600 0.036 0.000 1.135 75 S CA -0.431 57.777 58.200 0.014 0.000 1.125 75 S CB 1.714 64.880 63.200 -0.056 0.000 0.996 75 S HN 0.138 nan 8.310 nan 0.000 0.474 76 V N 3.711 123.642 119.914 0.028 0.000 2.380 76 V HA -0.184 3.936 4.120 0.000 0.000 0.251 76 V C 1.978 178.089 176.094 0.029 0.000 1.063 76 V CA 2.430 64.748 62.300 0.030 0.000 1.055 76 V CB -0.447 31.387 31.823 0.018 0.000 0.657 76 V HN 0.852 nan 8.190 nan 0.000 0.455 77 S N -1.224 114.488 115.700 0.019 0.000 2.440 77 S HA -0.232 4.238 4.470 0.000 0.000 0.238 77 S C 1.810 176.439 174.600 0.050 0.000 1.010 77 S CA 1.591 59.805 58.200 0.024 0.000 0.972 77 S CB -0.698 62.509 63.200 0.012 0.000 0.774 77 S HN 0.806 nan 8.310 nan 0.000 0.501 78 c N 0.982 119.624 118.600 0.069 0.000 2.422 78 c HA 0.039 4.609 4.570 0.000 0.000 0.286 78 c C 2.317 176.465 174.090 0.096 0.000 1.412 78 c CA 0.501 56.905 56.329 0.124 0.000 1.786 78 c CB -1.543 41.101 42.510 0.224 0.000 1.835 78 c HN 0.684 nan 8.230 nan 0.000 0.533 79 G N -0.190 108.648 108.800 0.063 0.000 3.523 79 G HA2 0.440 4.400 3.960 0.000 0.000 0.270 79 G HA3 0.440 4.400 3.960 0.000 0.000 0.270 79 G C 0.724 175.640 174.900 0.026 0.000 1.134 79 G CA 0.501 45.625 45.100 0.039 0.000 0.825 79 G HN 0.561 nan 8.290 nan 0.000 0.534 80 G N -0.285 108.536 108.800 0.034 0.000 2.651 80 G HA2 0.310 4.270 3.960 0.000 0.000 0.260 80 G HA3 0.310 4.270 3.960 0.000 0.000 0.260 80 G C 0.800 175.711 174.900 0.019 0.000 1.216 80 G CA -0.609 44.494 45.100 0.005 0.000 0.913 80 G HN 0.132 nan 8.290 nan 0.000 0.535 81 R N -1.115 119.338 120.500 -0.078 0.000 2.254 81 R HA 0.042 4.382 4.340 0.000 0.000 0.195 81 R C 0.211 176.672 176.300 0.269 0.000 0.957 81 R CA 0.412 56.484 56.100 -0.047 0.000 1.024 81 R CB 0.135 30.223 30.300 -0.354 0.000 0.952 81 R HN 0.679 nan 8.270 nan 0.000 0.484 82 H N 0.696 119.873 119.070 0.178 0.000 2.351 82 H HA 0.256 4.812 4.556 0.000 0.000 0.232 82 H C -0.066 175.380 175.328 0.197 0.000 1.452 82 H CA -0.492 55.673 56.048 0.195 0.000 1.236 82 H CB 0.726 30.587 29.762 0.166 0.000 1.579 82 H HN -0.173 nan 8.280 nan 0.000 0.535 83 Q N 0.705 120.677 119.800 0.287 0.000 2.193 83 Q HA 0.495 4.835 4.340 0.000 0.000 0.246 83 Q C -0.217 175.913 176.000 0.217 0.000 0.959 83 Q CA -0.481 55.455 55.803 0.222 0.000 0.904 83 Q CB 2.455 31.283 28.738 0.150 0.000 1.238 83 Q HN 0.361 nan 8.270 nan 0.000 0.469 84 S N 1.376 117.192 115.700 0.194 0.000 2.599 84 S HA 0.664 5.134 4.470 0.000 0.000 0.294 84 S C -2.433 172.146 174.600 -0.036 0.000 1.094 84 S CA -1.126 57.130 58.200 0.093 0.000 0.931 84 S CB 2.122 65.420 63.200 0.164 0.000 1.093 84 S HN 0.420 nan 8.310 nan 0.000 0.488 85 P HA 0.563 nan 4.420 nan 0.000 0.281 85 P C -0.963 176.113 177.300 -0.374 0.000 1.281 85 P CA -0.639 62.086 63.100 -0.625 0.000 0.811 85 P CB 0.527 31.660 31.700 -0.945 0.000 1.154 86 I N -3.629 116.712 120.570 -0.383 0.000 3.042 86 I HA 0.606 4.776 4.170 0.000 0.000 0.310 86 I C -0.816 175.182 176.117 -0.198 0.000 1.117 86 I CA -1.306 59.828 61.300 -0.276 0.000 1.003 86 I CB 2.137 39.898 38.000 -0.398 0.000 1.228 86 I HN 0.058 nan 8.210 nan 0.000 0.443 87 D N 2.782 123.074 120.400 -0.180 0.000 2.264 87 D HA 0.469 5.109 4.640 0.000 0.000 0.250 87 D C -0.843 175.344 176.300 -0.187 0.000 1.113 87 D CA -0.155 53.757 54.000 -0.148 0.000 0.871 87 D CB 1.131 41.852 40.800 -0.132 0.000 1.167 87 D HN 0.518 nan 8.370 nan 0.000 0.447 88 I N 4.526 124.970 120.570 -0.209 0.000 2.312 88 I HA 0.173 4.343 4.170 0.000 0.000 0.290 88 I C -0.263 175.689 176.117 -0.275 0.000 1.008 88 I CA -0.713 60.394 61.300 -0.321 0.000 1.226 88 I CB 1.011 38.672 38.000 -0.565 0.000 1.371 88 I HN 0.281 nan 8.210 nan 0.000 0.468 89 L N 6.230 127.338 121.223 -0.191 0.000 2.261 89 L HA 0.152 4.492 4.340 0.000 0.000 0.289 89 L C 1.446 178.223 176.870 -0.155 0.000 1.059 89 L CA -0.135 54.606 54.840 -0.166 0.000 0.816 89 L CB 0.749 42.732 42.059 -0.128 0.000 1.191 89 L HN 0.681 nan 8.230 nan 0.000 0.431 90 D N 2.017 122.339 120.400 -0.131 0.000 2.178 90 D HA -0.194 4.446 4.640 0.000 0.000 0.201 90 D C 1.484 177.780 176.300 -0.006 0.000 0.980 90 D CA 1.411 55.411 54.000 0.001 0.000 0.842 90 D CB 0.543 41.397 40.800 0.090 0.000 0.948 90 D HN 0.622 nan 8.370 nan 0.000 0.472 91 Q N -0.514 119.204 119.800 -0.136 0.000 2.181 91 Q HA -0.136 4.205 4.340 0.000 0.000 0.205 91 Q C 1.400 177.359 176.000 -0.069 0.000 0.980 91 Q CA 1.286 56.980 55.803 -0.181 0.000 0.862 91 Q CB -0.465 28.041 28.738 -0.387 0.000 0.905 91 Q HN 0.602 nan 8.270 nan 0.000 0.429 92 Y N -0.770 119.526 120.300 -0.006 0.000 2.457 92 Y HA 0.412 4.963 4.550 0.001 0.000 0.263 92 Y C 0.395 176.301 175.900 0.010 0.000 1.164 92 Y CA -0.750 57.346 58.100 -0.008 0.000 1.274 92 Y CB 0.477 38.920 38.460 -0.029 0.000 1.097 92 Y HN -0.042 nan 8.280 nan 0.000 0.523 93 A N 1.684 124.604 122.820 0.167 0.000 2.409 93 A HA 0.364 4.684 4.320 0.000 0.000 0.267 93 A C -0.063 177.600 177.584 0.131 0.000 1.127 93 A CA -0.611 51.526 52.037 0.166 0.000 0.795 93 A CB 0.261 19.422 19.000 0.268 0.000 1.061 93 A HN 0.160 nan 8.150 nan 0.000 0.502 94 R N 2.933 123.499 120.500 0.110 0.000 2.254 94 R HA 0.215 4.555 4.340 0.000 0.000 0.318 94 R C 0.911 177.239 176.300 0.047 0.000 1.031 94 R CA -0.506 55.636 56.100 0.070 0.000 0.905 94 R CB 0.795 31.130 30.300 0.059 0.000 1.050 94 R HN 0.498 nan 8.270 nan 0.000 0.456 95 V N 2.259 122.182 119.914 0.015 0.000 2.568 95 V HA -0.201 3.919 4.120 0.000 0.000 0.253 95 V C 1.604 177.675 176.094 -0.039 0.000 1.072 95 V CA 1.923 64.210 62.300 -0.022 0.000 1.084 95 V CB -1.217 30.585 31.823 -0.034 0.000 0.676 95 V HN 1.127 nan 8.190 nan 0.000 0.469 96 G N 0.329 109.111 108.800 -0.030 0.000 2.649 96 G HA2 -0.276 3.684 3.960 0.000 0.000 0.281 96 G HA3 -0.276 3.684 3.960 0.000 0.000 0.281 96 G C -0.143 174.652 174.900 -0.176 0.000 1.325 96 G CA -0.059 45.006 45.100 -0.058 0.000 0.916 96 G HN 0.447 nan 8.290 nan 0.000 0.562 97 E N 1.050 121.052 120.200 -0.330 0.000 2.537 97 E HA 0.006 4.357 4.350 0.000 0.000 0.269 97 E C 1.033 177.271 176.600 -0.604 0.000 1.038 97 E CA 0.616 56.659 56.400 -0.595 0.000 0.977 97 E CB 0.308 29.326 29.700 -1.138 0.000 0.973 97 E HN 0.652 nan 8.360 nan 0.000 0.456 98 E N 2.894 122.851 120.200 -0.404 0.000 2.159 98 E HA 0.010 4.360 4.350 0.000 0.000 0.272 98 E C -1.178 175.289 176.600 -0.221 0.000 1.138 98 E CA 0.103 56.364 56.400 -0.232 0.000 0.915 98 E CB 0.070 29.701 29.700 -0.115 0.000 1.028 98 E HN 0.352 nan 8.360 nan 0.000 0.423 99 Y N 2.968 123.283 120.300 0.025 0.000 2.377 99 Y HA 0.104 4.654 4.550 0.000 0.000 0.339 99 Y C 0.689 176.617 175.900 0.048 0.000 1.011 99 Y CA -1.283 56.843 58.100 0.043 0.000 1.093 99 Y CB 1.684 40.188 38.460 0.072 0.000 1.201 99 Y HN 0.542 nan 8.280 nan 0.000 0.455 100 Q N 3.068 123.014 119.800 0.244 0.000 2.348 100 Q HA -0.085 4.255 4.340 0.000 0.000 0.331 100 Q C -0.310 175.765 176.000 0.125 0.000 1.099 100 Q CA -0.121 55.760 55.803 0.129 0.000 1.021 100 Q CB 0.616 29.402 28.738 0.080 0.000 1.166 100 Q HN 0.522 nan 8.270 nan 0.000 0.393 101 E N 2.946 123.206 120.200 0.099 0.000 2.422 101 E HA 0.023 4.374 4.350 0.000 0.000 0.260 101 E C -0.159 176.465 176.600 0.040 0.000 1.108 101 E CA -0.031 56.433 56.400 0.107 0.000 0.943 101 E CB 0.423 30.172 29.700 0.081 0.000 0.961 101 E HN 0.612 nan 8.360 nan 0.000 0.443 102 L N 3.019 124.247 121.223 0.008 0.000 2.559 102 L HA -0.126 4.214 4.340 0.000 0.000 0.274 102 L C 0.647 177.477 176.870 -0.067 0.000 1.205 102 L CA 0.451 55.232 54.840 -0.098 0.000 0.907 102 L CB 0.122 42.092 42.059 -0.148 0.000 1.153 102 L HN 0.142 nan 8.230 nan 0.000 0.490 103 Q N 5.996 125.753 119.800 -0.072 0.000 2.340 103 Q HA 0.468 4.809 4.340 0.000 0.000 0.259 103 Q C -0.726 175.243 176.000 -0.052 0.000 0.964 103 Q CA -0.269 55.511 55.803 -0.039 0.000 0.900 103 Q CB 2.014 30.747 28.738 -0.009 0.000 1.228 103 Q HN 0.540 nan 8.270 nan 0.000 0.449 104 L N 2.659 123.838 121.223 -0.073 0.000 2.307 104 L HA 0.479 4.819 4.340 0.000 0.000 0.284 104 L C -0.286 176.676 176.870 0.154 0.000 1.023 104 L CA -0.682 54.100 54.840 -0.096 0.000 0.810 104 L CB 1.422 43.207 42.059 -0.457 0.000 1.231 104 L HN 0.348 nan 8.230 nan 0.000 0.423 105 D N 2.362 122.992 120.400 0.383 0.000 2.502 105 D HA 0.453 5.093 4.640 0.000 0.000 0.249 105 D C 0.837 177.455 176.300 0.530 0.000 1.092 105 D CA 0.227 54.467 54.000 0.399 0.000 0.839 105 D CB 2.175 43.193 40.800 0.364 0.000 1.264 105 D HN 0.782 nan 8.370 nan 0.000 0.511 106 G N 1.359 110.382 108.800 0.372 0.000 2.195 106 G HA2 -0.346 3.615 3.960 0.000 0.000 0.246 106 G HA3 -0.346 3.615 3.960 0.000 0.000 0.246 106 G C 0.868 175.979 174.900 0.352 0.000 0.984 106 G CA -0.208 45.035 45.100 0.237 0.000 0.633 106 G HN 0.446 nan 8.290 nan 0.000 0.525 107 F N 1.454 121.587 119.950 0.305 0.000 2.407 107 F HA 0.153 4.681 4.527 0.000 0.000 0.299 107 F C 2.152 178.067 175.800 0.192 0.000 1.097 107 F CA 1.410 59.590 58.000 0.300 0.000 1.422 107 F CB 0.077 39.181 39.000 0.174 0.000 1.067 107 F HN 0.109 nan 8.300 nan 0.000 0.539 108 D N -0.657 119.924 120.400 0.303 0.000 2.323 108 D HA -0.037 4.603 4.640 0.000 0.000 0.209 108 D C 0.330 176.702 176.300 0.119 0.000 0.973 108 D CA 0.391 54.499 54.000 0.179 0.000 0.874 108 D CB -0.270 40.609 40.800 0.132 0.000 0.930 108 D HN 0.130 nan 8.370 nan 0.000 0.521 109 N N 1.766 120.531 118.700 0.108 0.000 2.508 109 N HA 0.029 4.770 4.740 0.000 0.000 0.264 109 N C 0.350 175.862 175.510 0.003 0.000 1.216 109 N CA 0.158 53.227 53.050 0.031 0.000 0.943 109 N CB 0.897 39.367 38.487 -0.028 0.000 1.113 109 N HN 0.105 nan 8.380 nan 0.000 0.447 110 E N 0.224 120.403 120.200 -0.034 0.000 2.373 110 E HA 0.050 4.400 4.350 0.000 0.000 0.267 110 E C 0.164 176.669 176.600 -0.160 0.000 1.032 110 E CA -0.102 56.247 56.400 -0.085 0.000 0.889 110 E CB 0.639 30.305 29.700 -0.056 0.000 0.984 110 E HN 0.595 nan 8.360 nan 0.000 0.425 111 S N 1.695 117.205 115.700 -0.317 0.000 2.585 111 S HA 0.059 4.529 4.470 0.000 0.000 0.273 111 S C 0.353 174.836 174.600 -0.195 0.000 1.339 111 S CA -0.837 57.144 58.200 -0.366 0.000 1.028 111 S CB 1.501 64.163 63.200 -0.896 0.000 0.906 111 S HN 0.434 nan 8.310 nan 0.000 0.528 112 S N 0.608 116.230 115.700 -0.129 0.000 2.568 112 S HA 0.033 4.504 4.470 0.000 0.000 0.282 112 S C 1.384 175.961 174.600 -0.038 0.000 1.338 112 S CA -0.090 58.067 58.200 -0.072 0.000 1.045 112 S CB -0.425 62.749 63.200 -0.044 0.000 0.873 112 S HN 0.905 nan 8.310 nan 0.000 0.516 113 N N 2.721 121.383 118.700 -0.063 0.000 2.571 113 N HA -0.019 4.721 4.740 0.000 0.000 0.189 113 N C 0.687 176.086 175.510 -0.185 0.000 1.154 113 N CA -0.106 52.892 53.050 -0.087 0.000 0.907 113 N CB 0.068 38.474 38.487 -0.133 0.000 0.977 113 N HN 0.392 nan 8.380 nan 0.000 0.449 114 K N 0.502 120.853 120.400 -0.082 0.000 2.400 114 K HA 0.073 4.393 4.320 0.000 0.000 0.194 114 K C 0.268 177.142 176.600 0.456 0.000 1.033 114 K CA 0.201 56.510 56.287 0.038 0.000 1.021 114 K CB 0.007 32.545 32.500 0.064 0.000 0.808 114 K HN 0.150 nan 8.250 nan 0.000 0.505 115 T N 3.713 118.485 114.554 0.363 0.000 2.916 115 T HA 0.106 4.456 4.350 0.000 0.000 0.303 115 T C 0.181 175.239 174.700 0.598 0.000 1.025 115 T CA -0.070 62.280 62.100 0.417 0.000 1.142 115 T CB 0.370 69.416 68.868 0.297 0.000 0.947 115 T HN 0.278 nan 8.240 nan 0.000 0.544 116 W N 2.925 124.369 121.300 0.241 0.000 3.047 116 W HA 0.726 5.386 4.660 0.000 0.000 0.341 116 W C -1.704 174.860 176.519 0.075 0.000 1.225 116 W CA -1.674 55.753 57.345 0.136 0.000 1.150 116 W CB 1.509 30.941 29.460 -0.047 0.000 1.470 116 W HN 0.582 nan 8.180 nan 0.000 0.578 117 M N 2.864 122.549 119.600 0.142 0.000 2.457 117 M HA 0.530 5.010 4.480 0.000 0.000 0.300 117 M C -1.616 174.722 176.300 0.063 0.000 1.141 117 M CA -0.422 54.866 55.300 -0.021 0.000 0.901 117 M CB 2.783 35.387 32.600 0.007 0.000 1.687 117 M HN 0.577 nan 8.290 nan 0.000 0.449 118 K N 2.917 123.309 120.400 -0.013 0.000 2.427 118 K HA 0.342 4.662 4.320 0.000 0.000 0.252 118 K C -1.412 175.249 176.600 0.103 0.000 0.931 118 K CA -0.728 55.616 56.287 0.095 0.000 0.793 118 K CB 1.508 34.072 32.500 0.106 0.000 1.211 118 K HN 0.761 nan 8.250 nan 0.000 0.426 119 N N 2.461 121.246 118.700 0.141 0.000 2.415 119 N HA 0.005 4.745 4.740 0.000 0.000 0.246 119 N C 0.363 176.028 175.510 0.258 0.000 1.078 119 N CA 0.026 53.192 53.050 0.192 0.000 0.942 119 N CB 1.242 39.843 38.487 0.191 0.000 1.140 119 N HN 0.711 nan 8.380 nan 0.000 0.501 120 T N 0.443 115.132 114.554 0.224 0.000 3.113 120 T HA 0.195 4.545 4.350 0.000 0.000 0.256 120 T C 1.291 176.140 174.700 0.248 0.000 1.131 120 T CA 0.605 62.847 62.100 0.237 0.000 1.074 120 T CB -0.208 68.751 68.868 0.153 0.000 0.944 120 T HN 0.579 nan 8.240 nan 0.000 0.516 121 G N 1.527 110.364 108.800 0.062 0.000 2.253 121 G HA2 -0.259 3.701 3.960 0.000 0.000 0.251 121 G HA3 -0.259 3.701 3.960 0.000 0.000 0.251 121 G C 1.042 175.856 174.900 -0.143 0.000 0.998 121 G CA 0.410 45.297 45.100 -0.354 0.000 0.621 121 G HN 0.502 nan 8.290 nan 0.000 0.524 122 K N -0.393 119.992 120.400 -0.024 0.000 2.399 122 K HA 0.333 4.653 4.320 0.000 0.000 0.196 122 K C 0.885 177.599 176.600 0.190 0.000 1.117 122 K CA 1.218 57.551 56.287 0.077 0.000 0.965 122 K CB 1.008 33.493 32.500 -0.024 0.000 0.983 122 K HN 0.520 nan 8.250 nan 0.000 0.531 123 T N -0.661 113.997 114.554 0.175 0.000 2.693 123 T HA 0.387 4.737 4.350 0.000 0.000 0.304 123 T C -1.740 173.167 174.700 0.345 0.000 1.471 123 T CA -0.522 61.707 62.100 0.215 0.000 0.993 123 T CB 1.405 70.367 68.868 0.157 0.000 1.554 123 T HN -0.265 nan 8.240 nan 0.000 0.496 124 V N 2.042 122.249 119.914 0.487 0.000 2.384 124 V HA 0.812 4.933 4.120 0.000 0.000 0.287 124 V C 0.351 176.643 176.094 0.330 0.000 1.020 124 V CA -0.438 62.067 62.300 0.342 0.000 0.850 124 V CB 0.803 32.767 31.823 0.236 0.000 0.987 124 V HN 1.075 nan 8.190 nan 0.000 0.436 125 A N 6.269 129.183 122.820 0.157 0.000 2.340 125 A HA 0.896 5.217 4.320 0.000 0.000 0.331 125 A C -0.717 176.844 177.584 -0.039 0.000 1.140 125 A CA -0.604 51.473 52.037 0.067 0.000 0.801 125 A CB 0.878 19.860 19.000 -0.031 0.000 1.234 125 A HN 0.761 nan 8.150 nan 0.000 0.469 126 I N 2.818 123.359 120.570 -0.048 0.000 2.362 126 I HA 0.228 4.398 4.170 0.000 0.000 0.289 126 I C -0.936 175.036 176.117 -0.242 0.000 0.994 126 I CA -0.682 60.542 61.300 -0.128 0.000 1.158 126 I CB 1.556 39.557 38.000 0.002 0.000 1.315 126 I HN 0.339 nan 8.210 nan 0.000 0.451 127 L N 7.387 128.326 121.223 -0.473 0.000 2.261 127 L HA 0.431 4.771 4.340 0.000 0.000 0.289 127 L C 0.003 176.775 176.870 -0.164 0.000 1.059 127 L CA -0.281 54.298 54.840 -0.434 0.000 0.816 127 L CB 0.550 42.117 42.059 -0.820 0.000 1.191 127 L HN 0.470 nan 8.230 nan 0.000 0.431 128 L N 4.751 125.942 121.223 -0.053 0.000 2.349 128 L HA 0.269 4.609 4.340 0.000 0.000 0.275 128 L C 1.196 178.123 176.870 0.095 0.000 1.115 128 L CA -0.219 54.666 54.840 0.075 0.000 0.820 128 L CB 0.807 42.918 42.059 0.087 0.000 1.135 128 L HN 0.502 nan 8.230 nan 0.000 0.445 129 K N 1.372 121.841 120.400 0.116 0.000 2.413 129 K HA 0.287 4.608 4.320 0.000 0.000 0.204 129 K C -0.453 176.135 176.600 -0.020 0.000 1.041 129 K CA 0.026 56.363 56.287 0.083 0.000 1.082 129 K CB 0.579 33.162 32.500 0.138 0.000 0.871 129 K HN 0.571 nan 8.250 nan 0.000 0.535 130 D N 0.775 121.108 120.400 -0.112 0.000 2.392 130 D HA 0.181 4.821 4.640 0.000 0.000 0.246 130 D C -0.778 175.217 176.300 -0.509 0.000 1.013 130 D CA -0.460 53.326 54.000 -0.356 0.000 0.993 130 D CB 1.526 41.962 40.800 -0.606 0.000 1.219 130 D HN -0.161 nan 8.370 nan 0.000 0.538 131 D N 0.530 120.607 120.400 -0.537 0.000 2.316 131 D HA 0.252 4.893 4.640 0.000 0.000 0.245 131 D C -0.854 174.989 176.300 -0.761 0.000 1.171 131 D CA 0.245 53.923 54.000 -0.536 0.000 0.856 131 D CB 0.281 40.975 40.800 -0.177 0.000 1.090 131 D HN 0.163 nan 8.370 nan 0.000 0.476 132 Y N 1.735 121.688 120.300 -0.578 0.000 2.391 132 Y HA 0.478 5.028 4.550 0.000 0.000 0.341 132 Y C -0.487 175.198 175.900 -0.357 0.000 0.965 132 Y CA -0.979 56.883 58.100 -0.398 0.000 1.067 132 Y CB 1.178 39.274 38.460 -0.606 0.000 1.199 132 Y HN 0.158 nan 8.280 nan 0.000 0.450 133 F N 1.906 122.169 119.950 0.522 0.000 2.546 133 F HA 0.744 5.271 4.527 0.000 0.000 0.320 133 F C -0.555 175.485 175.800 0.400 0.000 1.076 133 F CA -1.244 57.003 58.000 0.412 0.000 0.928 133 F CB 1.946 41.068 39.000 0.204 0.000 1.189 133 F HN 0.220 nan 8.300 nan 0.000 0.465 134 V N 2.194 122.332 119.914 0.373 0.000 2.789 134 V HA 0.872 4.992 4.120 0.000 0.000 0.311 134 V C -1.032 175.087 176.094 0.040 0.000 1.073 134 V CA -0.220 62.106 62.300 0.043 0.000 0.921 134 V CB 2.060 33.676 31.823 -0.344 0.000 1.009 134 V HN 0.941 nan 8.190 nan 0.000 0.426 135 S N 3.899 119.586 115.700 -0.020 0.000 2.671 135 S HA 1.027 5.497 4.470 0.000 0.000 0.277 135 S C -0.033 174.517 174.600 -0.084 0.000 1.165 135 S CA 0.043 58.237 58.200 -0.011 0.000 0.822 135 S CB 1.328 64.542 63.200 0.023 0.000 1.150 135 S HN 2.642 nan 8.310 nan 0.000 0.479 136 G N 0.229 108.980 108.800 -0.082 0.000 2.660 136 G HA2 0.366 4.326 3.960 0.000 0.000 0.247 136 G HA3 0.366 4.326 3.960 0.000 0.000 0.247 136 G C 0.428 175.208 174.900 -0.201 0.000 1.328 136 G CA 0.590 45.630 45.100 -0.100 0.000 0.884 136 G HN 2.455 nan 8.290 nan 0.000 0.531 137 A N -1.498 121.225 122.820 -0.162 0.000 2.799 137 A HA 0.356 4.676 4.320 0.000 0.000 0.287 137 A C 2.418 179.709 177.584 -0.488 0.000 1.484 137 A CA 1.801 53.710 52.037 -0.214 0.000 0.813 137 A CB -1.586 17.137 19.000 -0.462 0.000 1.009 137 A HN 3.326 nan 8.150 nan 0.000 0.545 138 G N -2.883 105.434 108.800 -0.806 0.000 2.189 138 G HA2 -0.251 3.709 3.960 0.000 0.000 0.267 138 G HA3 -0.251 3.709 3.960 0.000 0.000 0.267 138 G C 0.210 174.850 174.900 -0.432 0.000 0.975 138 G CA 0.579 45.063 45.100 -1.026 0.000 0.644 138 G HN 1.496 nan 8.290 nan 0.000 0.537 139 L N 1.843 122.879 121.223 -0.313 0.000 2.426 139 L HA 0.354 4.694 4.340 0.000 0.000 0.271 139 L C -1.296 175.583 176.870 0.014 0.000 1.169 139 L CA -1.613 53.121 54.840 -0.177 0.000 0.836 139 L CB 0.426 42.333 42.059 -0.253 0.000 1.112 139 L HN -0.006 nan 8.230 nan 0.000 0.465 140 P HA 0.208 nan 4.420 nan 0.000 0.273 140 P C 0.322 177.722 177.300 0.166 0.000 1.428 140 P CA 0.332 63.516 63.100 0.139 0.000 0.995 140 P CB 0.788 32.568 31.700 0.133 0.000 1.286 141 G N 3.125 111.972 108.800 0.078 0.000 2.584 141 G HA2 -0.225 3.735 3.960 0.000 0.000 0.229 141 G HA3 -0.225 3.735 3.960 0.000 0.000 0.229 141 G C -0.864 174.059 174.900 0.038 0.000 1.320 141 G CA -0.686 44.412 45.100 -0.004 0.000 0.891 141 G HN 0.765 nan 8.290 nan 0.000 0.573 142 R N -0.755 119.686 120.500 -0.098 0.000 2.474 142 R HA 0.694 5.034 4.340 0.000 0.000 0.295 142 R C -1.010 175.204 176.300 -0.142 0.000 0.980 142 R CA -0.599 55.497 56.100 -0.007 0.000 0.934 142 R CB 0.480 30.747 30.300 -0.055 0.000 1.101 142 R HN 0.342 nan 8.270 nan 0.000 0.469 143 F N 1.788 121.795 119.950 0.094 0.000 2.546 143 F HA 0.427 4.954 4.527 0.000 0.000 0.320 143 F C -0.010 175.973 175.800 0.305 0.000 1.076 143 F CA -0.665 57.412 58.000 0.128 0.000 0.928 143 F CB 1.927 40.928 39.000 0.002 0.000 1.189 143 F HN 0.272 nan 8.300 nan 0.000 0.465 144 K N 1.878 122.466 120.400 0.313 0.000 2.292 144 K HA 0.805 5.125 4.320 0.000 0.000 0.257 144 K C -0.909 175.754 176.600 0.106 0.000 0.940 144 K CA -0.703 55.606 56.287 0.036 0.000 0.811 144 K CB 1.534 33.840 32.500 -0.324 0.000 1.120 144 K HN 0.768 nan 8.250 nan 0.000 0.428 145 A N 2.975 125.784 122.820 -0.018 0.000 2.440 145 A HA 0.097 4.418 4.320 0.000 0.000 0.251 145 A C 0.539 177.998 177.584 -0.208 0.000 1.089 145 A CA -0.020 51.741 52.037 -0.460 0.000 0.779 145 A CB 0.721 19.375 19.000 -0.576 0.000 1.022 145 A HN 1.003 nan 8.150 nan 0.000 0.492 146 E N 1.403 121.436 120.200 -0.278 0.000 2.288 146 E HA 0.166 4.516 4.350 0.000 0.000 0.200 146 E C 0.311 176.744 176.600 -0.278 0.000 0.880 146 E CA 1.245 57.514 56.400 -0.219 0.000 0.971 146 E CB 0.156 29.573 29.700 -0.471 0.000 0.954 146 E HN 0.745 nan 8.360 nan 0.000 0.489 147 K N -1.325 118.870 120.400 -0.342 0.000 2.579 147 K HA 0.565 4.885 4.320 0.000 0.000 0.284 147 K C -1.535 174.973 176.600 -0.153 0.000 0.990 147 K CA -0.998 55.144 56.287 -0.241 0.000 0.880 147 K CB 1.877 34.216 32.500 -0.268 0.000 1.488 147 K HN -0.111 nan 8.250 nan 0.000 0.425 148 V N 0.937 120.781 119.914 -0.117 0.000 2.604 148 V HA 0.477 4.597 4.120 0.000 0.000 0.305 148 V C -0.840 175.202 176.094 -0.086 0.000 1.043 148 V CA -0.636 61.576 62.300 -0.146 0.000 0.888 148 V CB 1.589 33.286 31.823 -0.210 0.000 0.995 148 V HN 0.832 nan 8.190 nan 0.000 0.429 149 E N 2.487 122.623 120.200 -0.107 0.000 2.392 149 E HA 0.711 5.061 4.350 0.000 0.000 0.269 149 E C -1.864 174.568 176.600 -0.280 0.000 0.924 149 E CA -0.633 55.761 56.400 -0.009 0.000 0.784 149 E CB 2.950 32.776 29.700 0.210 0.000 1.292 149 E HN 0.483 nan 8.360 nan 0.000 0.447 150 F N 0.476 120.463 119.950 0.061 0.000 2.563 150 F HA 0.417 4.944 4.527 0.000 0.000 0.316 150 F C -0.039 175.661 175.800 -0.166 0.000 1.076 150 F CA -0.693 57.370 58.000 0.105 0.000 0.921 150 F CB 1.723 40.971 39.000 0.413 0.000 1.209 150 F HN 0.273 nan 8.300 nan 0.000 0.462 151 H N 1.047 120.351 119.070 0.391 0.000 2.679 151 H HA 0.382 4.938 4.556 0.000 0.000 0.360 151 H C -1.368 174.112 175.328 0.253 0.000 1.105 151 H CA -0.967 55.178 56.048 0.161 0.000 1.196 151 H CB 2.191 32.029 29.762 0.127 0.000 1.636 151 H HN 0.848 nan 8.280 nan 0.000 0.531 152 W N 1.417 122.825 121.300 0.180 0.000 3.003 152 W HA 0.679 5.339 4.660 0.000 0.000 0.362 152 W C -0.290 176.406 176.519 0.296 0.000 1.213 152 W CA -1.105 56.303 57.345 0.106 0.000 1.157 152 W CB 0.269 29.656 29.460 -0.120 0.000 1.493 152 W HN 0.652 nan 8.180 nan 0.000 0.589 153 G N -0.878 108.290 108.800 0.614 0.000 3.022 153 G HA2 0.174 4.134 3.960 0.000 0.000 0.157 153 G HA3 0.174 4.134 3.960 0.000 0.000 0.157 153 G C -0.068 175.141 174.900 0.516 0.000 1.468 153 G CA 0.464 45.868 45.100 0.505 0.000 1.058 153 G HN 0.817 nan 8.290 nan 0.000 0.581 154 H N -1.082 118.070 119.070 0.136 0.000 2.408 154 H HA 0.247 4.803 4.556 0.000 0.000 0.271 154 H C 0.148 175.082 175.328 -0.657 0.000 0.957 154 H CA 1.233 57.222 56.048 -0.098 0.000 1.170 154 H CB 0.959 30.695 29.762 -0.043 0.000 1.458 154 H HN 0.535 nan 8.280 nan 0.000 0.491 155 S N -0.347 114.995 115.700 -0.597 0.000 2.565 155 S HA 0.135 4.605 4.470 0.000 0.000 0.274 155 S C -0.310 174.170 174.600 -0.199 0.000 1.144 155 S CA -0.280 57.458 58.200 -0.769 0.000 0.849 155 S CB 1.255 64.291 63.200 -0.274 0.000 1.103 155 S HN 0.541 nan 8.310 nan 0.000 0.455 156 N N 0.469 119.200 118.700 0.052 0.000 2.721 156 N HA -0.240 4.500 4.740 0.000 0.000 0.249 156 N C 0.924 176.690 175.510 0.427 0.000 1.072 156 N CA 0.972 54.195 53.050 0.287 0.000 0.710 156 N CB -1.317 37.243 38.487 0.122 0.000 0.993 156 N HN 2.264 nan 8.380 nan 0.000 0.547 157 G N -0.796 108.281 108.800 0.463 0.000 2.147 157 G HA2 -0.348 3.613 3.960 0.000 0.000 0.244 157 G HA3 -0.348 3.613 3.960 0.000 0.000 0.244 157 G C 0.173 175.203 174.900 0.218 0.000 1.005 157 G CA 0.776 46.065 45.100 0.315 0.000 0.713 157 G HN 1.292 nan 8.290 nan 0.000 0.515 158 S N -0.290 115.532 115.700 0.204 0.000 2.584 158 S HA 0.664 5.134 4.470 0.000 0.000 0.270 158 S C 0.985 175.654 174.600 0.115 0.000 1.346 158 S CA 0.379 58.655 58.200 0.126 0.000 1.018 158 S CB 1.599 64.866 63.200 0.112 0.000 0.899 158 S HN 1.980 nan 8.310 nan 0.000 0.542 159 A N 1.011 123.844 122.820 0.022 0.000 2.546 159 A HA 0.484 4.804 4.320 0.000 0.000 0.243 159 A C 1.141 178.664 177.584 -0.101 0.000 1.063 159 A CA 0.053 52.038 52.037 -0.086 0.000 0.757 159 A CB -0.795 18.091 19.000 -0.190 0.000 0.991 159 A HN 1.461 nan 8.150 nan 0.000 0.503 160 G N 1.052 109.782 108.800 -0.116 0.000 3.314 160 G HA2 0.307 4.267 3.960 0.000 0.000 0.230 160 G HA3 0.307 4.267 3.960 0.000 0.000 0.230 160 G C 0.564 175.392 174.900 -0.120 0.000 1.058 160 G CA 0.729 45.808 45.100 -0.034 0.000 0.926 160 G HN 1.162 nan 8.290 nan 0.000 0.564 161 S N 0.010 115.629 115.700 -0.136 0.000 2.603 161 S HA 0.368 4.838 4.470 0.000 0.000 0.268 161 S C 0.730 175.245 174.600 -0.142 0.000 1.317 161 S CA -0.199 58.024 58.200 0.039 0.000 1.012 161 S CB 2.032 65.411 63.200 0.298 0.000 0.926 161 S HN 0.233 nan 8.310 nan 0.000 0.539 162 E N 0.772 120.957 120.200 -0.026 0.000 2.057 162 E HA 0.006 4.357 4.350 0.000 0.000 0.190 162 E C -0.001 176.473 176.600 -0.209 0.000 0.969 162 E CA 0.713 57.014 56.400 -0.165 0.000 0.812 162 E CB -0.188 29.335 29.700 -0.296 0.000 0.777 162 E HN 0.761 nan 8.360 nan 0.000 0.455 163 H N 0.390 119.474 119.070 0.023 0.000 2.546 163 H HA 0.207 4.763 4.556 0.000 0.000 0.365 163 H C 0.075 175.476 175.328 0.122 0.000 1.220 163 H CA 0.050 56.138 56.048 0.067 0.000 1.386 163 H CB 1.089 30.935 29.762 0.139 0.000 1.510 163 H HN 0.005 nan 8.280 nan 0.000 0.591 164 S N 0.308 116.098 115.700 0.151 0.000 2.618 164 S HA 0.628 5.098 4.470 0.000 0.000 0.277 164 S C -1.050 173.545 174.600 -0.009 0.000 1.138 164 S CA -1.013 57.182 58.200 -0.008 0.000 0.844 164 S CB 1.376 64.507 63.200 -0.115 0.000 1.127 164 S HN 0.469 nan 8.310 nan 0.000 0.474 165 I N 1.395 121.934 120.570 -0.052 0.000 2.410 165 I HA 0.420 4.590 4.170 0.000 0.000 0.286 165 I C -0.329 175.734 176.117 -0.089 0.000 1.009 165 I CA -0.694 60.573 61.300 -0.054 0.000 1.111 165 I CB 1.224 39.272 38.000 0.080 0.000 1.262 165 I HN 0.951 nan 8.210 nan 0.000 0.443 166 N N 4.573 123.203 118.700 -0.116 0.000 2.721 166 N HA -0.234 4.506 4.740 0.000 0.000 0.249 166 N C 0.977 176.415 175.510 -0.119 0.000 1.072 166 N CA 0.647 53.629 53.050 -0.113 0.000 0.710 166 N CB -0.648 37.785 38.487 -0.090 0.000 0.993 166 N HN 1.182 nan 8.380 nan 0.000 0.547 167 G N -0.063 108.659 108.800 -0.129 0.000 2.225 167 G HA2 -0.411 3.549 3.960 0.000 0.000 0.254 167 G HA3 -0.411 3.549 3.960 0.000 0.000 0.254 167 G C 0.153 174.946 174.900 -0.179 0.000 0.988 167 G CA 0.544 45.562 45.100 -0.137 0.000 0.625 167 G HN 0.693 nan 8.290 nan 0.000 0.527 168 R N 1.119 121.491 120.500 -0.214 0.000 2.267 168 R HA 0.588 4.928 4.340 0.000 0.000 0.319 168 R C 0.660 176.675 176.300 -0.475 0.000 1.067 168 R CA -0.438 55.457 56.100 -0.341 0.000 0.936 168 R CB 0.368 30.446 30.300 -0.371 0.000 1.006 168 R HN 0.368 nan 8.270 nan 0.000 0.452 169 R N 3.390 123.593 120.500 -0.496 0.000 2.691 169 R HA 0.425 4.765 4.340 0.000 0.000 0.259 169 R C -0.739 175.139 176.300 -0.702 0.000 1.048 169 R CA -0.632 55.191 56.100 -0.462 0.000 1.086 169 R CB 0.971 31.087 30.300 -0.308 0.000 1.166 169 R HN 0.410 nan 8.270 nan 0.000 0.526 170 F N 0.144 119.951 119.950 -0.238 0.000 2.598 170 F HA 0.353 4.880 4.527 0.000 0.000 0.327 170 F C -1.352 174.434 175.800 -0.024 0.000 1.057 170 F CA -2.256 55.674 58.000 -0.118 0.000 0.957 170 F CB 1.527 40.469 39.000 -0.096 0.000 1.278 170 F HN 0.326 nan 8.300 nan 0.000 0.484 171 P HA -0.004 nan 4.420 nan 0.000 0.225 171 P C -0.222 177.167 177.300 0.149 0.000 1.156 171 P CA 1.055 64.255 63.100 0.167 0.000 0.787 171 P CB 0.750 32.539 31.700 0.149 0.000 0.802 172 V N -0.487 119.501 119.914 0.122 0.000 2.971 172 V HA 0.373 4.493 4.120 0.000 0.000 0.309 172 V C -0.538 175.537 176.094 -0.032 0.000 1.130 172 V CA -0.864 61.400 62.300 -0.060 0.000 0.964 172 V CB 2.974 34.542 31.823 -0.424 0.000 1.029 172 V HN -0.106 nan 8.190 nan 0.000 0.427 173 E N 3.467 123.673 120.200 0.011 0.000 2.224 173 E HA 0.600 4.950 4.350 0.000 0.000 0.265 173 E C -1.174 175.367 176.600 -0.098 0.000 0.878 173 E CA -0.647 55.754 56.400 0.001 0.000 0.759 173 E CB 1.889 31.702 29.700 0.188 0.000 1.164 173 E HN 0.756 nan 8.360 nan 0.000 0.414 174 M N 3.967 123.377 119.600 -0.317 0.000 2.238 174 M HA 0.310 4.790 4.480 0.000 0.000 0.350 174 M C -1.313 174.839 176.300 -0.247 0.000 1.138 174 M CA -0.285 54.746 55.300 -0.447 0.000 1.040 174 M CB 1.208 33.528 32.600 -0.468 0.000 1.639 174 M HN 0.526 nan 8.290 nan 0.000 0.451 175 Q N 5.090 124.745 119.800 -0.242 0.000 2.340 175 Q HA 0.600 4.940 4.340 0.000 0.000 0.268 175 Q C -1.430 174.324 176.000 -0.409 0.000 1.031 175 Q CA -0.528 55.144 55.803 -0.218 0.000 0.804 175 Q CB 2.826 31.538 28.738 -0.044 0.000 1.286 175 Q HN 0.719 nan 8.270 nan 0.000 0.448 176 I N 2.361 122.671 120.570 -0.434 0.000 2.404 176 I HA 0.423 4.593 4.170 0.000 0.000 0.293 176 I C -0.892 174.843 176.117 -0.636 0.000 0.992 176 I CA -0.661 60.374 61.300 -0.441 0.000 1.149 176 I CB 0.905 38.747 38.000 -0.264 0.000 1.315 176 I HN 0.431 nan 8.210 nan 0.000 0.446 177 F N 5.375 125.075 119.950 -0.417 0.000 2.443 177 F HA 0.605 5.132 4.527 0.000 0.000 0.335 177 F C -0.355 175.208 175.800 -0.395 0.000 1.104 177 F CA -0.460 57.377 58.000 -0.272 0.000 1.013 177 F CB 1.321 40.146 39.000 -0.293 0.000 1.136 177 F HN 0.164 nan 8.300 nan 0.000 0.470 178 F N 1.844 121.952 119.950 0.264 0.000 2.588 178 F HA 0.549 5.076 4.527 0.000 0.000 0.314 178 F C -0.662 175.543 175.800 0.675 0.000 1.069 178 F CA -1.217 56.991 58.000 0.346 0.000 0.931 178 F CB 1.790 40.935 39.000 0.241 0.000 1.260 178 F HN 0.413 nan 8.300 nan 0.000 0.465 179 Y N -0.418 120.317 120.300 0.725 0.000 2.602 179 Y HA 0.534 5.084 4.550 0.000 0.000 0.342 179 Y C -1.064 175.086 175.900 0.416 0.000 1.029 179 Y CA -1.776 56.701 58.100 0.629 0.000 1.080 179 Y CB 0.880 39.643 38.460 0.504 0.000 1.284 179 Y HN 0.524 nan 8.280 nan 0.000 0.485 180 N N 2.560 121.385 118.700 0.208 0.000 2.420 180 N HA 0.285 5.025 4.740 0.000 0.000 0.249 180 N C -2.245 173.250 175.510 -0.026 0.000 1.033 180 N CA -2.297 50.562 53.050 -0.317 0.000 0.944 180 N CB 1.380 39.527 38.487 -0.566 0.000 1.113 180 N HN 0.483 nan 8.380 nan 0.000 0.502 181 P HA -0.003 nan 4.420 nan 0.000 0.229 181 P C 0.608 177.904 177.300 -0.008 0.000 1.160 181 P CA 0.674 63.805 63.100 0.051 0.000 0.777 181 P CB 0.437 32.146 31.700 0.015 0.000 0.814 182 D N -0.597 119.720 120.400 -0.138 0.000 2.269 182 D HA -0.134 4.506 4.640 0.000 0.000 0.208 182 D C 1.122 177.263 176.300 -0.264 0.000 0.963 182 D CA 1.075 54.974 54.000 -0.168 0.000 0.864 182 D CB -0.208 40.483 40.800 -0.182 0.000 0.936 182 D HN -0.055 nan 8.370 nan 0.000 0.505 183 D N -1.551 118.558 120.400 -0.485 0.000 2.324 183 D HA 0.139 4.779 4.640 0.000 0.000 0.212 183 D C -0.262 175.397 176.300 -1.068 0.000 0.984 183 D CA 0.525 53.945 54.000 -0.966 0.000 0.885 183 D CB 0.387 40.219 40.800 -1.614 0.000 0.996 183 D HN 0.224 nan 8.370 nan 0.000 0.505 184 F N -0.047 119.972 119.950 0.115 0.000 2.626 184 F HA 0.251 4.778 4.527 0.000 0.000 0.311 184 F C 0.950 176.861 175.800 0.185 0.000 1.088 184 F CA -1.172 56.899 58.000 0.117 0.000 0.949 184 F CB 0.984 40.033 39.000 0.081 0.000 1.322 184 F HN -0.329 nan 8.300 nan 0.000 0.461 185 D N -0.246 120.331 120.400 0.295 0.000 2.234 185 D HA -0.008 4.632 4.640 0.000 0.000 0.205 185 D C 0.333 176.745 176.300 0.186 0.000 0.962 185 D CA 0.996 55.129 54.000 0.221 0.000 0.855 185 D CB 0.172 41.051 40.800 0.131 0.000 0.951 185 D HN 0.406 nan 8.370 nan 0.000 0.500 186 S N -1.663 114.040 115.700 0.004 0.000 2.579 186 S HA 0.328 4.798 4.470 0.000 0.000 0.272 186 S C 0.124 174.282 174.600 -0.737 0.000 1.141 186 S CA -0.929 57.069 58.200 -0.337 0.000 0.843 186 S CB 1.184 64.308 63.200 -0.126 0.000 1.122 186 S HN -0.054 nan 8.310 nan 0.000 0.468 187 F N 1.621 120.913 119.950 -1.096 0.000 2.171 187 F HA -0.041 4.487 4.527 0.000 0.000 0.300 187 F C 2.519 178.094 175.800 -0.375 0.000 1.090 187 F CA 1.860 59.423 58.000 -0.727 0.000 1.293 187 F CB -0.148 38.638 39.000 -0.357 0.000 1.013 187 F HN 0.631 nan 8.300 nan 0.000 0.486 188 Q N -0.113 119.548 119.800 -0.232 0.000 2.079 188 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 188 Q C 2.305 178.128 176.000 -0.295 0.000 0.974 188 Q CA 2.099 57.763 55.803 -0.232 0.000 0.840 188 Q CB -0.932 27.753 28.738 -0.088 0.000 0.898 188 Q HN 0.368 nan 8.270 nan 0.000 0.430 189 T N 1.336 115.734 114.554 -0.260 0.000 2.665 189 T HA -0.195 4.155 4.350 0.000 0.000 0.268 189 T C 1.784 176.184 174.700 -0.500 0.000 1.035 189 T CA 1.691 63.642 62.100 -0.249 0.000 1.151 189 T CB -0.296 68.515 68.868 -0.095 0.000 0.862 189 T HN 0.434 nan 8.240 nan 0.000 0.438 190 A N 1.025 123.386 122.820 -0.765 0.000 1.883 190 A HA -0.046 4.275 4.320 0.000 0.000 0.217 190 A C 2.299 179.428 177.584 -0.759 0.000 1.186 190 A CA 1.374 52.673 52.037 -1.230 0.000 0.624 190 A CB -0.768 17.703 19.000 -0.881 0.000 0.822 190 A HN 0.552 nan 8.150 nan 0.000 0.444 191 I N -0.174 120.012 120.570 -0.640 0.000 2.315 191 I HA -0.186 3.984 4.170 0.000 0.000 0.248 191 I C 2.411 178.341 176.117 -0.311 0.000 1.117 191 I CA 1.303 62.324 61.300 -0.466 0.000 1.404 191 I CB -0.303 37.394 38.000 -0.504 0.000 1.071 191 I HN 0.207 nan 8.210 nan 0.000 0.419 192 S N 0.315 115.839 115.700 -0.293 0.000 2.442 192 S HA -0.157 4.313 4.470 0.000 0.000 0.236 192 S C 1.527 176.035 174.600 -0.155 0.000 1.007 192 S CA 1.148 59.235 58.200 -0.188 0.000 0.965 192 S CB -0.259 62.848 63.200 -0.155 0.000 0.773 192 S HN 0.513 nan 8.310 nan 0.000 0.504 193 E N 0.485 120.562 120.200 -0.205 0.000 2.481 193 E HA 0.183 4.533 4.350 0.000 0.000 0.198 193 E C -0.423 176.129 176.600 -0.079 0.000 1.027 193 E CA -0.275 56.056 56.400 -0.116 0.000 0.900 193 E CB -0.058 29.591 29.700 -0.085 0.000 0.993 193 E HN 0.512 nan 8.360 nan 0.000 0.482 194 N N 2.086 120.718 118.700 -0.114 0.000 2.727 194 N HA -0.180 4.560 4.740 0.000 0.000 0.249 194 N C -0.508 174.998 175.510 -0.006 0.000 1.048 194 N CA 0.199 53.214 53.050 -0.059 0.000 0.714 194 N CB -0.406 38.067 38.487 -0.023 0.000 0.959 194 N HN 0.068 nan 8.380 nan 0.000 0.544 195 R N 0.337 120.828 120.500 -0.015 0.000 2.607 195 R HA 0.447 4.788 4.340 0.000 0.000 0.261 195 R C 0.688 177.066 176.300 0.129 0.000 1.051 195 R CA -0.838 55.341 56.100 0.132 0.000 1.110 195 R CB 0.739 31.282 30.300 0.404 0.000 1.158 195 R HN 0.145 nan 8.270 nan 0.000 0.543 196 I N 3.129 123.826 120.570 0.211 0.000 2.598 196 I HA 0.029 4.199 4.170 0.000 0.000 0.284 196 I C 0.920 177.237 176.117 0.332 0.000 1.140 196 I CA 0.417 61.844 61.300 0.211 0.000 1.420 196 I CB 0.078 38.214 38.000 0.227 0.000 1.387 196 I HN 0.389 nan 8.210 nan 0.000 0.553 197 I N 3.037 123.726 120.570 0.198 0.000 2.910 197 I HA 0.910 5.080 4.170 0.000 0.000 0.310 197 I C 0.132 176.248 176.117 -0.001 0.000 1.043 197 I CA -0.758 60.709 61.300 0.280 0.000 1.053 197 I CB 1.954 40.086 38.000 0.220 0.000 1.242 197 I HN 0.485 nan 8.210 nan 0.000 0.452 198 G N 1.521 110.305 108.800 -0.027 0.000 2.453 198 G HA2 0.800 4.760 3.960 0.000 0.000 0.323 198 G HA3 0.800 4.760 3.960 0.000 0.000 0.323 198 G C -1.464 173.328 174.900 -0.180 0.000 1.198 198 G CA -0.761 44.114 45.100 -0.375 0.000 0.959 198 G HN 1.072 nan 8.290 nan 0.000 0.482 199 A N 1.255 123.771 122.820 -0.507 0.000 2.488 199 A HA 0.750 5.070 4.320 0.000 0.000 0.298 199 A C -0.618 176.695 177.584 -0.451 0.000 1.044 199 A CA -0.581 51.060 52.037 -0.659 0.000 0.693 199 A CB 1.442 19.503 19.000 -1.564 0.000 1.272 199 A HN 0.632 nan 8.150 nan 0.000 0.402 200 M N 1.620 121.116 119.600 -0.173 0.000 2.404 200 M HA 0.627 5.107 4.480 0.000 0.000 0.338 200 M C 0.077 176.400 176.300 0.039 0.000 1.150 200 M CA -0.324 54.956 55.300 -0.034 0.000 1.016 200 M CB 2.086 34.791 32.600 0.176 0.000 1.672 200 M HN 0.894 nan 8.290 nan 0.000 0.448 201 A N 3.888 126.733 122.820 0.042 0.000 2.318 201 A HA 0.821 5.141 4.320 0.000 0.000 0.317 201 A C -1.101 176.363 177.584 -0.200 0.000 1.159 201 A CA -0.563 51.427 52.037 -0.079 0.000 0.799 201 A CB 0.497 19.343 19.000 -0.257 0.000 1.194 201 A HN 0.709 nan 8.150 nan 0.000 0.479 202 I N 2.623 123.066 120.570 -0.212 0.000 2.436 202 I HA 0.455 4.625 4.170 0.000 0.000 0.289 202 I C -0.887 175.076 176.117 -0.257 0.000 1.010 202 I CA -0.073 61.145 61.300 -0.137 0.000 1.098 202 I CB 1.363 39.409 38.000 0.077 0.000 1.266 202 I HN 0.516 nan 8.210 nan 0.000 0.434 203 F N 5.434 125.354 119.950 -0.050 0.000 2.375 203 F HA 0.511 5.038 4.527 0.000 0.000 0.333 203 F C -0.036 175.857 175.800 0.153 0.000 1.104 203 F CA -0.334 57.552 58.000 -0.190 0.000 1.149 203 F CB 0.481 38.947 39.000 -0.889 0.000 1.190 203 F HN 0.101 nan 8.300 nan 0.000 0.533 204 F N 0.964 121.004 119.950 0.149 0.000 2.458 204 F HA 0.537 5.064 4.527 0.000 0.000 0.330 204 F C -0.042 175.861 175.800 0.171 0.000 1.082 204 F CA -1.341 56.726 58.000 0.110 0.000 0.995 204 F CB 1.661 40.713 39.000 0.087 0.000 1.170 204 F HN 0.296 nan 8.300 nan 0.000 0.478 205 Q N 1.405 121.389 119.800 0.306 0.000 2.372 205 Q HA 0.581 4.921 4.340 0.000 0.000 0.273 205 Q C -1.280 174.769 176.000 0.082 0.000 1.078 205 Q CA -0.902 55.049 55.803 0.247 0.000 0.806 205 Q CB 2.195 31.102 28.738 0.282 0.000 1.332 205 Q HN 0.540 nan 8.270 nan 0.000 0.435 206 V N 1.644 121.545 119.914 -0.021 0.000 2.763 206 V HA 0.661 4.781 4.120 0.000 0.000 0.306 206 V C -0.217 175.840 176.094 -0.062 0.000 1.059 206 V CA 0.341 62.533 62.300 -0.180 0.000 1.138 206 V CB 0.313 31.797 31.823 -0.564 0.000 0.940 206 V HN 0.821 nan 8.190 nan 0.000 0.489 207 S N 2.428 118.102 115.700 -0.044 0.000 2.595 207 S HA 0.696 5.167 4.470 0.000 0.000 0.281 207 S C -2.115 172.522 174.600 0.063 0.000 1.117 207 S CA -1.248 56.965 58.200 0.020 0.000 0.873 207 S CB 1.844 65.049 63.200 0.009 0.000 1.108 207 S HN 0.501 nan 8.310 nan 0.000 0.477 208 P HA 0.059 nan 4.420 nan 0.000 0.218 208 P C 0.033 177.380 177.300 0.079 0.000 1.149 208 P CA 0.939 64.097 63.100 0.098 0.000 0.817 208 P CB 0.187 31.930 31.700 0.071 0.000 0.785 209 R N 0.275 120.806 120.500 0.051 0.000 2.668 209 R HA 0.246 4.586 4.340 0.000 0.000 0.279 209 R C -0.353 175.967 176.300 0.034 0.000 0.976 209 R CA -0.825 55.298 56.100 0.038 0.000 0.978 209 R CB 0.378 30.691 30.300 0.022 0.000 1.133 209 R HN -0.012 nan 8.270 nan 0.000 0.484 210 D N 1.362 121.784 120.400 0.038 0.000 2.472 210 D HA -0.075 4.565 4.640 0.000 0.000 0.237 210 D C 0.243 176.543 176.300 -0.000 0.000 1.141 210 D CA 0.527 54.545 54.000 0.031 0.000 0.875 210 D CB 0.443 41.270 40.800 0.044 0.000 1.192 210 D HN 0.198 nan 8.370 nan 0.000 0.450 211 N N 0.841 119.525 118.700 -0.027 0.000 2.415 211 N HA 0.010 4.751 4.740 0.000 0.000 0.246 211 N C 0.321 175.807 175.510 -0.040 0.000 1.078 211 N CA -0.010 53.009 53.050 -0.051 0.000 0.942 211 N CB 0.594 39.016 38.487 -0.108 0.000 1.140 211 N HN 0.043 nan 8.380 nan 0.000 0.501 212 S N 2.493 118.180 115.700 -0.022 0.000 2.419 212 S HA -0.115 4.355 4.470 0.000 0.000 0.233 212 S C 1.818 176.415 174.600 -0.005 0.000 1.016 212 S CA 1.054 59.249 58.200 -0.010 0.000 0.974 212 S CB -0.102 63.097 63.200 -0.002 0.000 0.786 212 S HN 0.753 nan 8.310 nan 0.000 0.492 213 A N 1.194 124.006 122.820 -0.012 0.000 2.019 213 A HA 0.038 4.358 4.320 0.000 0.000 0.219 213 A C 1.882 179.466 177.584 0.001 0.000 1.164 213 A CA 0.989 53.032 52.037 0.008 0.000 0.644 213 A CB -0.510 18.490 19.000 -0.001 0.000 0.805 213 A HN 0.496 nan 8.150 nan 0.000 0.449 214 L N -0.747 120.448 121.223 -0.046 0.000 2.558 214 L HA -0.031 4.309 4.340 0.000 0.000 0.225 214 L C 1.406 178.245 176.870 -0.053 0.000 1.128 214 L CA 0.088 54.887 54.840 -0.069 0.000 0.868 214 L CB -0.359 41.633 42.059 -0.113 0.000 1.006 214 L HN 0.214 nan 8.230 nan 0.000 0.454 215 D N 0.983 121.370 120.400 -0.022 0.000 2.133 215 D HA -0.176 4.464 4.640 0.000 0.000 0.192 215 D C -0.470 175.838 176.300 0.013 0.000 1.001 215 D CA 1.562 55.555 54.000 -0.012 0.000 0.844 215 D CB -1.281 39.516 40.800 -0.004 0.000 0.944 215 D HN 0.247 nan 8.370 nan 0.000 0.447 216 P HA -0.049 nan 4.420 nan 0.000 0.218 216 P C 1.466 178.774 177.300 0.014 0.000 1.149 216 P CA 0.663 63.824 63.100 0.102 0.000 0.817 216 P CB 0.097 31.914 31.700 0.195 0.000 0.785 217 I N -1.019 119.489 120.570 -0.103 0.000 2.286 217 I HA -0.147 4.023 4.170 0.000 0.000 0.245 217 I C 2.161 178.110 176.117 -0.280 0.000 1.104 217 I CA 1.204 62.371 61.300 -0.221 0.000 1.397 217 I CB -1.478 36.378 38.000 -0.241 0.000 1.072 217 I HN -0.060 nan 8.210 nan 0.000 0.417 218 I N 0.385 120.817 120.570 -0.230 0.000 2.226 218 I HA -0.297 3.873 4.170 0.000 0.000 0.245 218 I C 2.624 178.631 176.117 -0.184 0.000 1.100 218 I CA 1.499 62.627 61.300 -0.286 0.000 1.374 218 I CB -1.565 36.317 38.000 -0.197 0.000 1.057 218 I HN 0.402 nan 8.210 nan 0.000 0.413 219 H N 0.954 119.922 119.070 -0.171 0.000 2.353 219 H HA -0.131 4.425 4.556 0.000 0.000 0.300 219 H C 2.235 177.490 175.328 -0.121 0.000 1.090 219 H CA 1.450 57.428 56.048 -0.116 0.000 1.327 219 H CB 0.171 29.901 29.762 -0.054 0.000 1.383 219 H HN 0.313 nan 8.280 nan 0.000 0.508 220 G N 1.177 109.862 108.800 -0.192 0.000 2.446 220 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 220 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 220 G C 1.909 176.650 174.900 -0.264 0.000 1.168 220 G CA 0.811 45.775 45.100 -0.227 0.000 0.771 220 G HN 0.336 nan 8.290 nan 0.000 0.551 221 L N 0.006 121.020 121.223 -0.349 0.000 2.081 221 L HA -0.128 4.212 4.340 0.000 0.000 0.212 221 L C 2.911 179.594 176.870 -0.312 0.000 1.080 221 L CA 1.495 56.086 54.840 -0.414 0.000 0.754 221 L CB -0.274 41.376 42.059 -0.683 0.000 0.893 221 L HN 0.200 nan 8.230 nan 0.000 0.433 222 K N -0.357 119.879 120.400 -0.275 0.000 2.283 222 K HA -0.078 4.242 4.320 0.000 0.000 0.202 222 K C 1.871 178.363 176.600 -0.181 0.000 1.048 222 K CA 1.005 57.169 56.287 -0.206 0.000 0.948 222 K CB -0.252 32.167 32.500 -0.135 0.000 0.742 222 K HN 0.401 nan 8.250 nan 0.000 0.458 223 G N 0.590 109.266 108.800 -0.206 0.000 2.939 223 G HA2 -0.011 3.950 3.960 0.000 0.000 0.210 223 G HA3 -0.011 3.950 3.960 0.000 0.000 0.210 223 G C 0.841 175.683 174.900 -0.096 0.000 1.160 223 G CA 0.202 45.210 45.100 -0.153 0.000 0.770 223 G HN 0.220 nan 8.290 nan 0.000 0.543 224 V N -1.868 117.981 119.914 -0.108 0.000 2.854 224 V HA 0.342 4.462 4.120 0.000 0.000 0.366 224 V C 1.553 177.608 176.094 -0.064 0.000 1.322 224 V CA -0.349 61.921 62.300 -0.050 0.000 1.243 224 V CB 0.122 31.931 31.823 -0.024 0.000 1.337 224 V HN -0.071 nan 8.190 nan 0.000 0.585 225 V N 0.954 120.778 119.914 -0.150 0.000 2.332 225 V HA -0.143 3.977 4.120 0.000 0.000 0.248 225 V C 1.317 177.209 176.094 -0.337 0.000 1.055 225 V CA 1.913 64.016 62.300 -0.327 0.000 1.038 225 V CB -0.873 30.599 31.823 -0.585 0.000 0.651 225 V HN 0.804 nan 8.190 nan 0.000 0.450 226 H N -1.316 117.716 119.070 -0.064 0.000 2.525 226 H HA 0.336 4.892 4.556 0.000 0.000 0.339 226 H C 0.272 175.697 175.328 0.162 0.000 1.109 226 H CA -0.686 55.398 56.048 0.060 0.000 1.352 226 H CB 0.238 30.019 29.762 0.031 0.000 1.461 226 H HN 0.246 nan 8.280 nan 0.000 0.533 227 H N 3.431 122.628 119.070 0.212 0.000 3.167 227 H HA -0.094 4.462 4.556 0.000 0.000 0.306 227 H C 0.440 175.837 175.328 0.115 0.000 0.965 227 H CA 1.104 57.241 56.048 0.149 0.000 1.408 227 H CB -0.003 29.839 29.762 0.134 0.000 1.406 227 H HN 0.850 nan 8.280 nan 0.000 0.576 228 E N 0.566 120.852 120.200 0.143 0.000 4.155 228 E HA -0.249 4.101 4.350 0.000 0.000 0.367 228 E C 0.178 176.807 176.600 0.048 0.000 0.631 228 E CA 0.800 57.182 56.400 -0.030 0.000 1.351 228 E CB -1.043 28.524 29.700 -0.221 0.000 1.759 228 E HN 0.674 nan 8.360 nan 0.000 0.401 229 K N 1.316 121.769 120.400 0.088 0.000 2.355 229 K HA 0.155 4.475 4.320 0.000 0.000 0.270 229 K C -0.056 176.591 176.600 0.078 0.000 1.003 229 K CA 0.728 57.052 56.287 0.063 0.000 0.957 229 K CB 0.490 33.032 32.500 0.070 0.000 0.939 229 K HN 0.025 nan 8.250 nan 0.000 0.482 230 E N 0.837 121.065 120.200 0.048 0.000 2.317 230 E HA 0.322 4.672 4.350 0.000 0.000 0.270 230 E C -1.334 175.262 176.600 -0.006 0.000 0.885 230 E CA -0.890 55.567 56.400 0.095 0.000 0.760 230 E CB 2.395 32.153 29.700 0.097 0.000 1.227 230 E HN 0.441 nan 8.360 nan 0.000 0.434 231 T N 1.162 115.731 114.554 0.026 0.000 2.932 231 T HA 0.465 4.815 4.350 0.000 0.000 0.318 231 T C -1.447 173.263 174.700 0.016 0.000 1.265 231 T CA -0.645 61.428 62.100 -0.044 0.000 1.036 231 T CB 0.415 69.268 68.868 -0.026 0.000 1.209 231 T HN 0.244 nan 8.240 nan 0.000 0.484 232 F N 2.539 122.567 119.950 0.129 0.000 2.444 232 F HA 0.550 5.077 4.527 0.000 0.000 0.331 232 F C 0.587 176.469 175.800 0.137 0.000 1.167 232 F CA -0.658 57.442 58.000 0.167 0.000 1.262 232 F CB 0.520 39.586 39.000 0.110 0.000 1.196 232 F HN 0.323 nan 8.300 nan 0.000 0.583 233 L N 1.726 123.196 121.223 0.413 0.000 2.334 233 L HA 0.352 4.692 4.340 0.000 0.000 0.273 233 L C -0.336 176.702 176.870 0.279 0.000 1.013 233 L CA -1.227 53.794 54.840 0.301 0.000 0.816 233 L CB 1.293 43.552 42.059 0.334 0.000 1.278 233 L HN 0.447 nan 8.230 nan 0.000 0.431 234 D N 2.279 122.833 120.400 0.256 0.000 2.419 234 D HA 0.090 4.730 4.640 0.000 0.000 0.236 234 D C -2.225 174.212 176.300 0.229 0.000 1.165 234 D CA -0.642 53.483 54.000 0.207 0.000 0.882 234 D CB 0.358 41.272 40.800 0.191 0.000 1.201 234 D HN 0.196 nan 8.370 nan 0.000 0.443 235 P HA 0.128 nan 4.420 nan 0.000 0.268 235 P C -0.667 176.717 177.300 0.141 0.000 1.204 235 P CA 0.056 63.188 63.100 0.054 0.000 0.768 235 P CB 0.208 31.907 31.700 -0.001 0.000 0.842 236 F N 0.620 120.607 119.950 0.061 0.000 2.620 236 F HA 0.741 5.269 4.527 0.000 0.000 0.320 236 F C -1.272 174.564 175.800 0.060 0.000 1.069 236 F CA -1.605 56.426 58.000 0.053 0.000 0.953 236 F CB 0.861 39.892 39.000 0.051 0.000 1.322 236 F HN -0.076 nan 8.300 nan 0.000 0.479 237 V N 3.287 123.345 119.914 0.239 0.000 2.347 237 V HA 0.154 4.274 4.120 0.000 0.000 0.280 237 V C 0.706 176.964 176.094 0.272 0.000 1.021 237 V CA -0.473 61.919 62.300 0.153 0.000 0.847 237 V CB 1.016 32.911 31.823 0.120 0.000 0.990 237 V HN 0.945 nan 8.190 nan 0.000 0.444 238 L N 5.304 126.650 121.223 0.205 0.000 2.083 238 L HA -0.076 4.264 4.340 0.000 0.000 0.209 238 L C 2.416 179.434 176.870 0.247 0.000 1.083 238 L CA 1.856 56.797 54.840 0.169 0.000 0.752 238 L CB -0.639 41.192 42.059 -0.380 0.000 0.899 238 L HN 0.737 nan 8.230 nan 0.000 0.433 239 R N 0.202 120.886 120.500 0.308 0.000 2.139 239 R HA -0.183 4.158 4.340 0.000 0.000 0.243 239 R C 1.489 177.863 176.300 0.124 0.000 1.145 239 R CA 1.905 58.160 56.100 0.259 0.000 0.976 239 R CB -0.811 29.616 30.300 0.211 0.000 0.866 239 R HN 0.425 nan 8.270 nan 0.000 0.449 240 D N -0.747 119.726 120.400 0.121 0.000 2.349 240 D HA -0.014 4.626 4.640 0.000 0.000 0.224 240 D C 0.487 176.808 176.300 0.036 0.000 1.029 240 D CA 0.426 54.465 54.000 0.064 0.000 0.879 240 D CB 0.246 41.089 40.800 0.071 0.000 0.906 240 D HN 0.176 nan 8.370 nan 0.000 0.528 241 L N 0.002 121.268 121.223 0.072 0.000 2.607 241 L HA 0.215 4.556 4.340 0.000 0.000 0.228 241 L C 0.535 177.434 176.870 0.047 0.000 1.123 241 L CA 0.256 55.129 54.840 0.055 0.000 0.890 241 L CB -0.059 42.067 42.059 0.112 0.000 1.103 241 L HN -0.104 nan 8.230 nan 0.000 0.468 242 L N -0.518 120.697 121.223 -0.013 0.000 2.332 242 L HA 0.489 4.829 4.340 0.000 0.000 0.269 242 L C -2.055 174.697 176.870 -0.197 0.000 1.016 242 L CA -2.063 52.684 54.840 -0.156 0.000 0.809 242 L CB 0.703 42.612 42.059 -0.250 0.000 1.280 242 L HN -0.169 nan 8.230 nan 0.000 0.447 243 P HA 0.031 nan 4.420 nan 0.000 0.269 243 P C 0.173 177.378 177.300 -0.159 0.000 1.215 243 P CA -0.049 62.929 63.100 -0.204 0.000 0.780 243 P CB 0.674 32.236 31.700 -0.230 0.000 0.898 244 A N 1.842 124.610 122.820 -0.085 0.000 1.903 244 A HA -0.146 4.174 4.320 0.000 0.000 0.219 244 A C 1.347 178.898 177.584 -0.054 0.000 1.191 244 A CA 1.886 53.889 52.037 -0.055 0.000 0.638 244 A CB -0.891 18.093 19.000 -0.028 0.000 0.823 244 A HN 0.554 nan 8.150 nan 0.000 0.451 245 S N -1.530 114.143 115.700 -0.046 0.000 2.472 245 S HA 0.594 5.064 4.470 0.000 0.000 0.303 245 S C 0.289 174.874 174.600 -0.024 0.000 1.099 245 S CA -0.705 57.483 58.200 -0.021 0.000 1.077 245 S CB 0.873 64.079 63.200 0.010 0.000 1.031 245 S HN 0.293 nan 8.310 nan 0.000 0.487 246 L N 4.277 125.508 121.223 0.012 0.000 2.628 246 L HA 0.328 4.668 4.340 0.000 0.000 0.229 246 L C 2.156 179.219 176.870 0.322 0.000 1.137 246 L CA 0.074 54.993 54.840 0.133 0.000 0.909 246 L CB -0.286 41.818 42.059 0.075 0.000 1.137 246 L HN 0.839 nan 8.230 nan 0.000 0.470 247 G N -0.788 108.125 108.800 0.187 0.000 2.572 247 G HA2 -0.127 3.833 3.960 0.000 0.000 0.216 247 G HA3 -0.127 3.833 3.960 0.000 0.000 0.216 247 G C 0.718 175.660 174.900 0.071 0.000 1.133 247 G CA 0.209 45.399 45.100 0.150 0.000 0.791 247 G HN 0.226 nan 8.290 nan 0.000 0.538 248 S N 0.032 115.793 115.700 0.102 0.000 2.594 248 S HA 0.657 5.127 4.470 0.000 0.000 0.322 248 S C -0.984 173.599 174.600 -0.028 0.000 1.085 248 S CA -0.970 57.183 58.200 -0.078 0.000 1.116 248 S CB 0.130 63.302 63.200 -0.046 0.000 0.979 248 S HN 0.415 nan 8.310 nan 0.000 0.465 249 Y N 2.033 122.189 120.300 -0.239 0.000 2.670 249 Y HA 0.747 5.297 4.550 0.000 0.000 0.334 249 Y C -1.988 173.626 175.900 -0.476 0.000 1.185 249 Y CA -1.643 56.252 58.100 -0.342 0.000 1.053 249 Y CB 0.484 38.703 38.460 -0.402 0.000 1.298 249 Y HN 0.391 nan 8.280 nan 0.000 0.459 250 Y N 0.839 121.231 120.300 0.153 0.000 2.487 250 Y HA 0.782 5.332 4.550 0.000 0.000 0.337 250 Y C -0.090 175.942 175.900 0.220 0.000 1.076 250 Y CA -1.201 56.981 58.100 0.137 0.000 1.115 250 Y CB 1.739 40.259 38.460 0.100 0.000 1.235 250 Y HN 0.391 nan 8.280 nan 0.000 0.468 251 R N 2.226 122.955 120.500 0.382 0.000 2.561 251 R HA 0.453 4.793 4.340 0.000 0.000 0.297 251 R C -1.695 174.811 176.300 0.344 0.000 0.969 251 R CA -0.929 55.336 56.100 0.275 0.000 0.879 251 R CB 2.057 32.478 30.300 0.202 0.000 1.178 251 R HN 0.875 nan 8.270 nan 0.000 0.445 252 Y N -2.268 118.111 120.300 0.132 0.000 2.670 252 Y HA 0.510 5.060 4.550 0.000 0.000 0.334 252 Y C -1.120 174.869 175.900 0.149 0.000 1.185 252 Y CA -1.002 57.168 58.100 0.116 0.000 1.053 252 Y CB 1.226 39.743 38.460 0.094 0.000 1.298 252 Y HN 0.297 nan 8.280 nan 0.000 0.459 253 T N 2.091 116.692 114.554 0.078 0.000 2.767 253 T HA 0.705 5.055 4.350 0.000 0.000 0.288 253 T C 0.151 174.914 174.700 0.106 0.000 0.963 253 T CA 0.237 62.338 62.100 0.000 0.000 1.019 253 T CB 0.947 69.837 68.868 0.036 0.000 0.923 253 T HN 1.121 nan 8.240 nan 0.000 0.468 254 G N 1.659 110.525 108.800 0.109 0.000 3.039 254 G HA2 0.743 4.703 3.960 0.000 0.000 0.202 254 G HA3 0.743 4.703 3.960 0.000 0.000 0.202 254 G C -0.823 174.273 174.900 0.327 0.000 1.151 254 G CA -0.307 44.987 45.100 0.323 0.000 0.836 254 G HN 0.918 nan 8.290 nan 0.000 0.598 255 S N -1.341 114.630 115.700 0.451 0.000 2.651 255 S HA 0.708 5.178 4.470 0.000 0.000 0.279 255 S C -0.542 174.329 174.600 0.451 0.000 1.148 255 S CA -0.730 57.672 58.200 0.338 0.000 0.837 255 S CB 1.148 64.499 63.200 0.252 0.000 1.138 255 S HN 0.629 nan 8.310 nan 0.000 0.478 256 L N 1.624 123.016 121.223 0.282 0.000 2.483 256 L HA 0.219 4.559 4.340 0.000 0.000 0.276 256 L C 1.714 178.752 176.870 0.279 0.000 1.213 256 L CA 0.187 55.200 54.840 0.289 0.000 0.843 256 L CB 0.504 42.613 42.059 0.084 0.000 1.107 256 L HN 1.083 nan 8.230 nan 0.000 0.487 257 T N -3.332 111.422 114.554 0.332 0.000 3.122 257 T HA 0.097 4.447 4.350 0.000 0.000 0.250 257 T C 0.467 175.264 174.700 0.161 0.000 1.067 257 T CA 0.082 62.338 62.100 0.260 0.000 0.966 257 T CB -0.323 68.685 68.868 0.233 0.000 1.002 257 T HN 0.738 nan 8.240 nan 0.000 0.542 258 T N -1.232 113.246 114.554 -0.127 0.000 2.906 258 T HA 0.646 4.997 4.350 0.000 0.000 0.295 258 T C -3.408 170.768 174.700 -0.873 0.000 1.075 258 T CA -2.454 59.151 62.100 -0.824 0.000 1.005 258 T CB 1.669 70.016 68.868 -0.869 0.000 1.136 258 T HN -0.238 nan 8.240 nan 0.000 0.498 259 P HA 0.143 nan 4.420 nan 0.000 0.265 259 P C -1.675 175.316 177.300 -0.515 0.000 1.187 259 P CA -0.988 61.591 63.100 -0.870 0.000 0.766 259 P CB 0.035 31.081 31.700 -1.089 0.000 0.820 260 P HA 0.053 nan 4.420 nan 0.000 0.253 260 P C -0.474 176.745 177.300 -0.135 0.000 1.260 260 P CA 0.071 63.052 63.100 -0.198 0.000 0.800 260 P CB -0.460 31.166 31.700 -0.125 0.000 1.162 261 c N -0.742 117.775 118.600 -0.138 0.000 4.356 261 c HA -0.123 4.447 4.570 0.000 0.000 0.296 261 c C 0.832 174.938 174.090 0.027 0.000 1.424 261 c CA 0.330 56.650 56.329 -0.015 0.000 2.000 261 c CB -3.519 39.015 42.510 0.040 0.000 1.262 261 c HN 0.347 nan 8.230 nan 0.000 0.789 262 S N 0.822 116.521 115.700 -0.002 0.000 2.546 262 S HA 0.117 4.587 4.470 0.000 0.000 0.290 262 S C 0.560 175.197 174.600 0.061 0.000 1.290 262 S CA 0.149 58.355 58.200 0.009 0.000 1.069 262 S CB 0.488 63.666 63.200 -0.036 0.000 0.846 262 S HN 0.589 nan 8.310 nan 0.000 0.495 263 E N 2.324 122.568 120.200 0.072 0.000 2.110 263 E HA 0.157 4.507 4.350 0.000 0.000 0.300 263 E C 0.579 177.238 176.600 0.099 0.000 1.278 263 E CA 0.043 56.514 56.400 0.119 0.000 1.365 263 E CB -0.391 29.392 29.700 0.138 0.000 1.283 263 E HN 0.686 nan 8.360 nan 0.000 0.490 264 I N -2.965 117.649 120.570 0.073 0.000 4.390 264 I HA 0.202 4.372 4.170 0.000 0.000 0.334 264 I C -0.318 175.807 176.117 0.012 0.000 1.379 264 I CA -0.408 60.918 61.300 0.044 0.000 1.197 264 I CB 0.801 38.809 38.000 0.013 0.000 1.396 264 I HN -0.151 nan 8.210 nan 0.000 0.511 265 V N 2.787 122.698 119.914 -0.004 0.000 2.394 265 V HA 0.384 4.504 4.120 0.000 0.000 0.282 265 V C 0.080 176.031 176.094 -0.238 0.000 1.031 265 V CA -0.290 61.913 62.300 -0.161 0.000 0.881 265 V CB 1.351 33.011 31.823 -0.271 0.000 0.982 265 V HN 0.165 nan 8.190 nan 0.000 0.451 266 E N 3.792 123.801 120.200 -0.319 0.000 2.105 266 E HA 0.208 4.558 4.350 0.000 0.000 0.285 266 E C -0.961 175.358 176.600 -0.469 0.000 1.055 266 E CA -0.079 56.122 56.400 -0.333 0.000 0.843 266 E CB 1.004 30.503 29.700 -0.334 0.000 1.067 266 E HN 0.603 nan 8.360 nan 0.000 0.398 267 W N 3.208 124.246 121.300 -0.436 0.000 2.376 267 W HA 0.400 5.060 4.660 0.000 0.000 0.322 267 W C 0.343 176.650 176.519 -0.353 0.000 1.160 267 W CA -0.407 56.681 57.345 -0.428 0.000 1.218 267 W CB 0.847 29.936 29.460 -0.618 0.000 1.205 267 W HN 0.318 nan 8.180 nan 0.000 0.559 268 I N 4.000 124.503 120.570 -0.113 0.000 2.382 268 I HA 0.252 4.422 4.170 0.000 0.000 0.286 268 I C -0.784 175.165 176.117 -0.281 0.000 1.002 268 I CA -0.940 60.180 61.300 -0.300 0.000 1.135 268 I CB 1.046 38.676 38.000 -0.618 0.000 1.288 268 I HN -0.072 nan 8.210 nan 0.000 0.448 269 V N 7.004 126.821 119.914 -0.161 0.000 2.334 269 V HA 0.348 4.468 4.120 0.000 0.000 0.281 269 V C -0.191 175.854 176.094 -0.082 0.000 1.016 269 V CA -0.564 61.641 62.300 -0.159 0.000 0.832 269 V CB 0.957 32.741 31.823 -0.064 0.000 0.999 269 V HN 0.352 nan 8.190 nan 0.000 0.439 270 F N 3.708 123.634 119.950 -0.041 0.000 2.443 270 F HA 0.347 4.874 4.527 0.001 0.000 0.353 270 F C 1.491 177.364 175.800 0.121 0.000 1.101 270 F CA -0.095 57.924 58.000 0.032 0.000 1.226 270 F CB 0.724 39.706 39.000 -0.030 0.000 1.140 270 F HN 0.438 nan 8.300 nan 0.000 0.557 271 R N 1.151 121.841 120.500 0.316 0.000 2.119 271 R HA 0.063 4.404 4.340 0.000 0.000 0.222 271 R C 0.320 176.782 176.300 0.271 0.000 1.088 271 R CA 0.723 57.011 56.100 0.312 0.000 0.984 271 R CB 0.251 30.625 30.300 0.123 0.000 0.884 271 R HN 0.384 nan 8.270 nan 0.000 0.447 272 R N 1.268 121.892 120.500 0.205 0.000 2.407 272 R HA 0.378 4.718 4.340 0.000 0.000 0.303 272 R C -2.415 173.942 176.300 0.095 0.000 0.981 272 R CA -2.836 53.343 56.100 0.133 0.000 0.905 272 R CB 1.025 31.376 30.300 0.086 0.000 1.099 272 R HN 0.159 nan 8.270 nan 0.000 0.459 273 P HA 0.293 nan 4.420 nan 0.000 0.280 273 P C -0.514 176.820 177.300 0.057 0.000 1.272 273 P CA -0.664 62.472 63.100 0.059 0.000 0.819 273 P CB 0.822 32.558 31.700 0.059 0.000 1.122 274 V N 2.605 122.564 119.914 0.075 0.000 2.481 274 V HA 0.338 4.458 4.120 0.000 0.000 0.286 274 V C -1.984 174.042 176.094 -0.114 0.000 1.042 274 V CA -1.882 60.381 62.300 -0.062 0.000 0.928 274 V CB 1.116 32.837 31.823 -0.170 0.000 0.986 274 V HN 0.600 nan 8.190 nan 0.000 0.462 275 P HA 0.438 nan 4.420 nan 0.000 0.278 275 P C -0.766 176.428 177.300 -0.176 0.000 1.238 275 P CA -0.136 62.909 63.100 -0.091 0.000 0.794 275 P CB 1.684 33.350 31.700 -0.056 0.000 0.955 276 I N 0.836 121.345 120.570 -0.102 0.000 2.752 276 I HA 0.279 4.449 4.170 0.000 0.000 0.295 276 I C -0.228 175.857 176.117 -0.052 0.000 1.219 276 I CA -0.674 60.572 61.300 -0.090 0.000 1.030 276 I CB 2.229 40.212 38.000 -0.028 0.000 1.259 276 I HN 0.402 nan 8.210 nan 0.000 0.423 277 S N 4.609 120.301 115.700 -0.012 0.000 2.652 277 S HA 0.295 4.765 4.470 0.000 0.000 0.270 277 S C 0.758 175.389 174.600 0.052 0.000 1.243 277 S CA -0.184 58.038 58.200 0.038 0.000 0.999 277 S CB 0.868 64.132 63.200 0.108 0.000 0.973 277 S HN 0.650 nan 8.310 nan 0.000 0.544 278 Y N 0.030 120.395 120.300 0.108 0.000 2.274 278 Y HA -0.165 4.385 4.550 0.000 0.000 0.290 278 Y C 2.762 178.737 175.900 0.126 0.000 1.145 278 Y CA 2.182 60.357 58.100 0.125 0.000 1.203 278 Y CB -0.436 38.101 38.460 0.128 0.000 0.984 278 Y HN 0.881 nan 8.280 nan 0.000 0.533 279 H N 0.325 119.508 119.070 0.187 0.000 2.353 279 H HA -0.179 4.378 4.556 0.000 0.000 0.300 279 H C 1.735 177.086 175.328 0.038 0.000 1.090 279 H CA 1.844 57.952 56.048 0.099 0.000 1.327 279 H CB 0.171 29.973 29.762 0.066 0.000 1.383 279 H HN 0.461 nan 8.280 nan 0.000 0.508 280 Q N 0.282 120.059 119.800 -0.038 0.000 2.119 280 Q HA -0.102 4.238 4.340 0.000 0.000 0.201 280 Q C 2.757 178.670 176.000 -0.146 0.000 0.972 280 Q CA 1.053 56.775 55.803 -0.136 0.000 0.847 280 Q CB 0.111 28.826 28.738 -0.038 0.000 0.903 280 Q HN 0.470 nan 8.270 nan 0.000 0.433 281 L N 0.890 122.068 121.223 -0.075 0.000 2.127 281 L HA -0.209 4.132 4.340 0.000 0.000 0.211 281 L C 2.207 178.803 176.870 -0.456 0.000 1.089 281 L CA 0.759 55.487 54.840 -0.187 0.000 0.757 281 L CB -0.352 41.606 42.059 -0.168 0.000 0.899 281 L HN 0.211 nan 8.230 nan 0.000 0.434 282 E N 0.170 120.230 120.200 -0.233 0.000 2.209 282 E HA -0.226 4.125 4.350 0.000 0.000 0.196 282 E C 2.253 178.707 176.600 -0.243 0.000 0.993 282 E CA 1.291 57.609 56.400 -0.137 0.000 0.819 282 E CB -0.163 29.505 29.700 -0.053 0.000 0.745 282 E HN 0.513 nan 8.360 nan 0.000 0.477 283 A N 0.112 122.714 122.820 -0.364 0.000 1.972 283 A HA -0.125 4.195 4.320 0.000 0.000 0.219 283 A C 1.995 179.232 177.584 -0.580 0.000 1.169 283 A CA 0.885 52.658 52.037 -0.441 0.000 0.635 283 A CB -0.702 17.988 19.000 -0.517 0.000 0.810 283 A HN 0.172 nan 8.150 nan 0.000 0.446 284 F N -1.748 117.782 119.950 -0.699 0.000 2.146 284 F HA -0.122 4.405 4.527 0.000 0.000 0.298 284 F C 2.044 177.469 175.800 -0.624 0.000 1.096 284 F CA 1.214 58.575 58.000 -1.066 0.000 1.275 284 F CB -0.442 37.643 39.000 -1.525 0.000 1.008 284 F HN 0.261 nan 8.300 nan 0.000 0.480 285 Y N -0.788 119.460 120.300 -0.087 0.000 2.509 285 Y HA -0.074 4.476 4.550 0.000 0.000 0.293 285 Y C 2.363 178.290 175.900 0.044 0.000 1.133 285 Y CA 0.325 58.440 58.100 0.025 0.000 1.283 285 Y CB -1.329 37.103 38.460 -0.048 0.000 1.001 285 Y HN -0.068 nan 8.280 nan 0.000 0.555 286 S N -0.382 115.406 115.700 0.147 0.000 2.558 286 S HA 0.110 4.580 4.470 0.000 0.000 0.217 286 S C 0.695 175.432 174.600 0.228 0.000 0.975 286 S CA -0.001 58.315 58.200 0.193 0.000 0.912 286 S CB -0.132 63.076 63.200 0.013 0.000 0.776 286 S HN 0.056 nan 8.310 nan 0.000 0.526 287 I N 2.635 123.346 120.570 0.235 0.000 2.634 287 I HA 0.175 4.346 4.170 0.000 0.000 0.284 287 I C 0.021 176.449 176.117 0.517 0.000 1.124 287 I CA -0.095 61.343 61.300 0.231 0.000 1.417 287 I CB -0.303 37.861 38.000 0.273 0.000 1.396 287 I HN 0.032 nan 8.210 nan 0.000 0.571 288 F N 3.201 123.187 119.950 0.059 0.000 2.440 288 F HA 0.532 5.059 4.527 0.000 0.000 0.328 288 F C 0.803 176.624 175.800 0.034 0.000 1.070 288 F CA -0.971 57.033 58.000 0.006 0.000 1.011 288 F CB 1.634 40.568 39.000 -0.110 0.000 1.226 288 F HN 0.347 nan 8.300 nan 0.000 0.491 289 T N 0.016 114.659 114.554 0.148 0.000 2.896 289 T HA 0.670 5.020 4.350 0.000 0.000 0.297 289 T C -0.999 173.671 174.700 -0.051 0.000 1.108 289 T CA -0.445 61.634 62.100 -0.035 0.000 1.004 289 T CB 1.521 70.347 68.868 -0.071 0.000 1.159 289 T HN 0.810 nan 8.240 nan 0.000 0.499 290 T N 0.637 115.122 114.554 -0.115 0.000 2.876 290 T HA 0.759 5.109 4.350 0.000 0.000 0.289 290 T C -0.711 173.999 174.700 0.016 0.000 1.014 290 T CA -0.451 61.667 62.100 0.029 0.000 0.986 290 T CB 1.284 70.262 68.868 0.184 0.000 1.021 290 T HN 0.933 nan 8.240 nan 0.000 0.458 299 V N 4.861 124.725 119.914 -0.085 0.000 2.513 299 V HA 0.758 4.878 4.120 0.000 0.000 0.299 299 V C -0.415 175.529 176.094 -0.249 0.000 1.035 299 V CA -0.524 61.680 62.300 -0.161 0.000 0.889 299 V CB 1.832 33.524 31.823 -0.218 0.000 0.988 299 V HN 0.860 nan 8.190 nan 0.000 0.440 300 E N 1.657 121.697 120.200 -0.267 0.000 2.416 300 E HA 0.431 4.781 4.350 0.000 0.000 0.273 300 E C -1.565 174.862 176.600 -0.289 0.000 0.935 300 E CA -0.828 55.423 56.400 -0.247 0.000 0.784 300 E CB 2.127 31.795 29.700 -0.053 0.000 1.301 300 E HN 0.507 nan 8.360 nan 0.000 0.454 301 Y N 0.644 120.884 120.300 -0.101 0.000 2.497 301 Y HA 0.021 4.572 4.550 0.000 0.000 0.334 301 Y C 0.771 176.754 175.900 0.139 0.000 1.199 301 Y CA -0.241 57.905 58.100 0.076 0.000 1.425 301 Y CB 0.306 38.831 38.460 0.107 0.000 1.291 301 Y HN 0.213 nan 8.280 nan 0.000 0.562 302 L N 6.042 127.520 121.223 0.424 0.000 2.363 302 L HA 0.363 4.703 4.340 0.000 0.000 0.286 302 L C -0.576 176.536 176.870 0.404 0.000 1.106 302 L CA -0.158 54.882 54.840 0.333 0.000 0.859 302 L CB -0.942 41.352 42.059 0.393 0.000 1.223 302 L HN 0.647 nan 8.230 nan 0.000 0.446 303 R N 3.512 124.112 120.500 0.167 0.000 2.739 303 R HA 0.407 4.747 4.340 0.000 0.000 0.271 303 R C -0.224 176.020 176.300 -0.094 0.000 1.010 303 R CA -1.070 55.106 56.100 0.126 0.000 0.897 303 R CB 1.313 31.759 30.300 0.242 0.000 1.236 303 R HN 0.519 nan 8.270 nan 0.000 0.466 304 N N 2.038 120.695 118.700 -0.071 0.000 2.725 304 N HA -0.176 4.564 4.740 0.000 0.000 0.251 304 N C -0.819 174.260 175.510 -0.717 0.000 1.031 304 N CA 1.034 53.960 53.050 -0.206 0.000 0.720 304 N CB -1.118 37.252 38.487 -0.195 0.000 0.930 304 N HN 0.664 nan 8.380 nan 0.000 0.543 305 N N 0.329 118.629 118.700 -0.667 0.000 3.331 305 N HA 0.148 4.888 4.740 0.000 0.000 0.303 305 N C -0.471 174.471 175.510 -0.946 0.000 1.326 305 N CA -0.340 52.053 53.050 -1.095 0.000 1.207 305 N CB -0.815 37.175 38.487 -0.828 0.000 1.477 305 N HN 0.346 nan 8.380 nan 0.000 0.541 306 F N -1.721 117.818 119.950 -0.685 0.000 2.563 306 F HA 0.589 5.116 4.527 0.000 0.000 0.316 306 F C 0.227 175.988 175.800 -0.067 0.000 1.076 306 F CA -1.588 56.236 58.000 -0.292 0.000 0.921 306 F CB 1.351 40.252 39.000 -0.166 0.000 1.209 306 F HN -0.093 nan 8.300 nan 0.000 0.462 307 R N 2.417 123.084 120.500 0.277 0.000 2.441 307 R HA 0.473 4.814 4.340 0.000 0.000 0.284 307 R C -2.650 173.720 176.300 0.117 0.000 1.070 307 R CA -1.562 54.663 56.100 0.209 0.000 1.047 307 R CB 0.839 31.265 30.300 0.212 0.000 1.016 307 R HN 0.432 nan 8.270 nan 0.000 0.477 308 P HA -0.068 nan 4.420 nan 0.000 0.267 308 P C -0.882 176.386 177.300 -0.052 0.000 1.200 308 P CA 0.243 63.343 63.100 0.000 0.000 0.772 308 P CB 0.514 32.165 31.700 -0.082 0.000 0.855 309 Q N 1.434 121.195 119.800 -0.065 0.000 2.421 309 Q HA 0.112 4.452 4.340 0.000 0.000 0.255 309 Q C 0.137 176.072 176.000 -0.108 0.000 1.013 309 Q CA 0.013 55.749 55.803 -0.112 0.000 0.895 309 Q CB 0.410 29.071 28.738 -0.128 0.000 1.271 309 Q HN 0.390 nan 8.270 nan 0.000 0.460 310 Q N 1.278 121.007 119.800 -0.117 0.000 2.297 310 Q HA 0.419 4.759 4.340 0.000 0.000 0.268 310 Q C -0.822 175.086 176.000 -0.155 0.000 1.045 310 Q CA -0.798 54.946 55.803 -0.099 0.000 0.861 310 Q CB 1.471 30.186 28.738 -0.038 0.000 1.344 310 Q HN 0.433 nan 8.270 nan 0.000 0.452 311 R N 0.630 120.993 120.500 -0.228 0.000 2.543 311 R HA 0.060 4.400 4.340 0.000 0.000 0.277 311 R C 1.284 177.322 176.300 -0.437 0.000 1.074 311 R CA -0.299 55.550 56.100 -0.418 0.000 1.076 311 R CB 0.242 30.108 30.300 -0.723 0.000 0.993 311 R HN 0.410 nan 8.270 nan 0.000 0.459 312 L N 2.711 123.753 121.223 -0.302 0.000 2.046 312 L HA -0.173 4.168 4.340 0.000 0.000 0.208 312 L C 0.555 177.408 176.870 -0.029 0.000 1.077 312 L CA 1.679 56.426 54.840 -0.155 0.000 0.747 312 L CB -0.550 41.436 42.059 -0.122 0.000 0.896 312 L HN 0.703 nan 8.230 nan 0.000 0.432 313 H N -1.249 117.841 119.070 0.034 0.000 1.452 313 H HA -0.275 4.281 4.556 0.000 0.000 0.090 313 H C 0.800 176.158 175.328 0.050 0.000 1.168 313 H CA 1.209 57.294 56.048 0.061 0.000 1.901 313 H CB -1.484 28.358 29.762 0.133 0.000 2.257 313 H HN 0.271 nan 8.280 nan 0.000 0.961 314 D N 2.305 122.862 120.400 0.261 0.000 2.346 314 D HA 0.068 4.708 4.640 0.000 0.000 0.248 314 D C 0.219 176.547 176.300 0.047 0.000 1.173 314 D CA 0.370 54.449 54.000 0.132 0.000 0.878 314 D CB -0.093 40.799 40.800 0.153 0.000 0.919 314 D HN 0.152 nan 8.370 nan 0.000 0.513 315 R N -0.799 119.712 120.500 0.018 0.000 2.598 315 R HA 0.573 4.913 4.340 0.000 0.000 0.279 315 R C -0.694 175.605 176.300 -0.001 0.000 0.984 315 R CA -0.878 55.204 56.100 -0.030 0.000 0.999 315 R CB 2.198 32.474 30.300 -0.039 0.000 1.114 315 R HN -0.152 nan 8.270 nan 0.000 0.493 316 V N 2.685 122.613 119.914 0.022 0.000 2.459 316 V HA 0.288 4.409 4.120 0.000 0.000 0.295 316 V C -0.189 175.956 176.094 0.085 0.000 1.029 316 V CA -0.849 61.474 62.300 0.039 0.000 0.874 316 V CB 1.940 33.788 31.823 0.042 0.000 0.985 316 V HN 0.439 nan 8.190 nan 0.000 0.438 317 V N 3.764 123.725 119.914 0.079 0.000 2.465 317 V HA 0.411 4.531 4.120 0.000 0.000 0.279 317 V C 0.430 176.624 176.094 0.167 0.000 1.045 317 V CA -0.051 62.328 62.300 0.131 0.000 0.938 317 V CB 1.623 33.474 31.823 0.045 0.000 0.986 317 V HN 0.940 nan 8.190 nan 0.000 0.467 318 S N 4.136 119.963 115.700 0.212 0.000 2.651 318 S HA 0.664 5.134 4.470 0.000 0.000 0.291 318 S C -0.330 174.392 174.600 0.203 0.000 1.141 318 S CA -0.890 57.423 58.200 0.189 0.000 1.027 318 S CB 1.326 64.645 63.200 0.199 0.000 1.043 318 S HN 0.855 nan 8.310 nan 0.000 0.530 319 K N -0.389 120.066 120.400 0.090 0.000 2.426 319 K HA 0.628 4.948 4.320 0.000 0.000 0.251 319 K C -0.193 176.264 176.600 -0.238 0.000 0.941 319 K CA -0.765 55.462 56.287 -0.098 0.000 0.808 319 K CB 1.410 33.860 32.500 -0.084 0.000 1.265 319 K HN 0.563 nan 8.250 nan 0.000 0.432 320 S N 0.000 115.361 115.700 -0.565 0.000 2.498 320 S HA 0.000 4.470 4.470 0.000 0.000 0.327 320 S CA 0.000 57.886 58.200 -0.522 0.000 1.107 320 S CB 0.000 62.626 63.200 -0.956 0.000 0.593 320 S HN 0.000 nan 8.310 nan 0.000 0.517