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 1tg2_1_A DATA FIRST_RESID 117 DATA SEQUENCE TVPWFPRTIQ ELDRFANQIL SYGAELDADH PGFKDPVYRA RRKQFADIAY DATA SEQUENCE NYRHGQPIPR VEYMEEEKKT WGTVFKTLKS LYKTHACYEY NHIFPLLEKY DATA SEQUENCE CGFHEDNIPQ LEDVSQFLQT CTGFRLRPVA GLLSSRDFLG GLAFRVFHCT DATA SEQUENCE QYIRHGSKPM YTPEPDICHE LLGHVPLFSD RSFAQFSQEI GLASLGTPDE DATA SEQUENCE YIEKLATIYW FTVEFGLCKQ GDSIKAYGAG LLSSFGELQY CLSEKPKLLP DATA SEQUENCE LELEKTAIQN YTVTEFQPLY YVAESFNDAK EKVRNFAATI PRPFSVRYDP DATA SEQUENCE YTQRIEVL 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 117 T HA 0.000 nan 4.350 nan 0.000 0.228 117 T C 0.000 174.783 174.700 0.139 0.000 1.109 117 T CA 0.000 62.164 62.100 0.106 0.000 1.349 117 T CB 0.000 68.929 68.868 0.101 0.000 0.612 118 V N 4.536 124.553 119.914 0.171 0.000 2.417 118 V HA 0.570 4.718 4.120 0.047 0.000 0.291 118 V C -1.731 174.516 176.094 0.256 0.000 1.024 118 V CA -1.376 61.067 62.300 0.237 0.000 0.861 118 V CB 1.519 33.536 31.823 0.323 0.000 0.985 118 V HN 0.813 nan 8.190 nan 0.000 0.436 119 P HA -0.020 nan 4.420 nan 0.000 0.268 119 P C -0.430 177.113 177.300 0.405 0.000 1.205 119 P CA -0.339 62.943 63.100 0.302 0.000 0.771 119 P CB 0.643 32.499 31.700 0.260 0.000 0.858 120 W N 5.026 126.452 121.300 0.211 0.000 2.170 120 W HA 0.299 4.986 4.660 0.046 0.000 0.342 120 W C -0.600 176.115 176.519 0.326 0.000 1.294 120 W CA 0.492 57.936 57.345 0.164 0.000 1.246 120 W CB 0.046 29.555 29.460 0.082 0.000 1.156 120 W HN 0.372 nan 8.180 nan 0.000 0.572 121 F N 4.629 123.957 119.950 -1.037 0.000 2.615 121 F HA 0.542 5.096 4.527 0.046 0.000 0.312 121 F C -2.612 172.282 175.800 -1.510 0.000 1.119 121 F CA -3.245 54.194 58.000 -0.935 0.000 0.979 121 F CB 0.449 39.288 39.000 -0.269 0.000 1.266 121 F HN 0.128 nan 8.300 nan 0.000 0.444 122 P HA 0.089 nan 4.420 nan 0.000 0.264 122 P C -0.227 177.001 177.300 -0.120 0.000 1.183 122 P CA -0.088 62.656 63.100 -0.592 0.000 0.763 122 P CB 1.142 32.648 31.700 -0.324 0.000 0.807 123 R N 0.756 121.192 120.500 -0.105 0.000 2.254 123 R HA 0.134 4.502 4.340 0.047 0.000 0.193 123 R C 1.062 177.505 176.300 0.239 0.000 0.929 123 R CA 0.759 56.885 56.100 0.043 0.000 1.038 123 R CB -0.383 29.860 30.300 -0.094 0.000 1.009 123 R HN 0.641 nan 8.270 nan 0.000 0.512 124 T N -3.229 111.432 114.554 0.179 0.000 2.916 124 T HA 0.363 4.741 4.350 0.047 0.000 0.292 124 T C 1.154 175.814 174.700 -0.066 0.000 1.055 124 T CA -0.783 61.441 62.100 0.205 0.000 1.009 124 T CB 1.807 70.709 68.868 0.057 0.000 1.118 124 T HN -0.051 nan 8.240 nan 0.000 0.497 125 I N 0.583 121.124 120.570 -0.049 0.000 2.335 125 I HA -0.169 4.029 4.170 0.047 0.000 0.251 125 I C 2.513 178.223 176.117 -0.678 0.000 1.129 125 I CA 1.653 62.624 61.300 -0.548 0.000 1.402 125 I CB -0.064 37.762 38.000 -0.291 0.000 1.069 125 I HN 0.839 nan 8.210 nan 0.000 0.424 126 Q N 1.093 120.631 119.800 -0.436 0.000 2.167 126 Q HA -0.247 4.121 4.340 0.047 0.000 0.202 126 Q C 1.874 177.745 176.000 -0.216 0.000 0.970 126 Q CA 1.711 57.358 55.803 -0.260 0.000 0.855 126 Q CB -0.128 28.565 28.738 -0.074 0.000 0.911 126 Q HN 0.534 nan 8.270 nan 0.000 0.438 127 E N -0.475 119.593 120.200 -0.220 0.000 2.409 127 E HA -0.110 4.268 4.350 0.047 0.000 0.198 127 E C 1.480 177.899 176.600 -0.301 0.000 1.024 127 E CA 0.332 56.650 56.400 -0.136 0.000 0.861 127 E CB -0.062 29.656 29.700 0.029 0.000 0.788 127 E HN 0.411 nan 8.360 nan 0.000 0.521 128 L N 0.847 121.757 121.223 -0.520 0.000 2.191 128 L HA -0.200 4.167 4.340 0.047 0.000 0.212 128 L C 1.575 178.116 176.870 -0.549 0.000 1.103 128 L CA 0.644 55.017 54.840 -0.777 0.000 0.769 128 L CB -0.311 41.442 42.059 -0.510 0.000 0.908 128 L HN 0.084 nan 8.230 nan 0.000 0.438 129 D N 0.107 120.348 120.400 -0.265 0.000 2.239 129 D HA -0.233 4.435 4.640 0.047 0.000 0.202 129 D C 2.164 178.381 176.300 -0.137 0.000 0.993 129 D CA 0.926 54.847 54.000 -0.132 0.000 0.874 129 D CB -0.195 40.543 40.800 -0.104 0.000 0.922 129 D HN 0.246 nan 8.370 nan 0.000 0.464 130 R N -0.244 120.127 120.500 -0.214 0.000 2.241 130 R HA -0.125 4.243 4.340 0.047 0.000 0.224 130 R C 1.632 177.970 176.300 0.064 0.000 1.101 130 R CA 0.562 56.576 56.100 -0.143 0.000 0.995 130 R CB -0.135 30.012 30.300 -0.256 0.000 0.870 130 R HN 0.081 nan 8.270 nan 0.000 0.463 131 F N 0.635 120.630 119.950 0.075 0.000 2.113 131 F HA -0.015 4.539 4.527 0.045 0.000 0.297 131 F C 2.521 178.366 175.800 0.074 0.000 1.103 131 F CA 0.746 58.797 58.000 0.085 0.000 1.248 131 F CB -1.297 37.768 39.000 0.108 0.000 0.999 131 F HN 0.073 nan 8.300 nan 0.000 0.475 132 A N 0.015 123.001 122.820 0.278 0.000 2.194 132 A HA -0.200 4.148 4.320 0.047 0.000 0.220 132 A C 1.604 179.283 177.584 0.158 0.000 1.162 132 A CA 1.683 53.833 52.037 0.187 0.000 0.674 132 A CB -0.850 18.194 19.000 0.074 0.000 0.789 132 A HN 0.435 nan 8.150 nan 0.000 0.470 133 N N -0.516 118.257 118.700 0.121 0.000 2.235 133 N HA 0.070 4.838 4.740 0.047 0.000 0.209 133 N C 0.017 175.599 175.510 0.120 0.000 1.122 133 N CA 0.219 53.340 53.050 0.119 0.000 0.845 133 N CB 0.589 39.099 38.487 0.038 0.000 1.004 133 N HN 0.730 nan 8.380 nan 0.000 0.499 134 Q N 0.434 120.318 119.800 0.140 0.000 2.063 134 Q HA 0.270 4.638 4.340 0.047 0.000 0.245 134 Q C 0.202 176.258 176.000 0.092 0.000 0.828 134 Q CA -0.142 55.729 55.803 0.114 0.000 1.089 134 Q CB 0.818 29.637 28.738 0.134 0.000 1.232 134 Q HN 0.324 nan 8.270 nan 0.000 0.445 135 I N -2.646 117.984 120.570 0.099 0.000 3.078 135 I HA 0.418 4.616 4.170 0.047 0.000 0.318 135 I C -0.102 176.049 176.117 0.057 0.000 1.016 135 I CA -1.515 59.830 61.300 0.075 0.000 1.130 135 I CB 0.676 38.732 38.000 0.094 0.000 1.397 135 I HN -0.108 nan 8.210 nan 0.000 0.570 136 L N 2.723 123.976 121.223 0.050 0.000 2.385 136 L HA 0.265 4.633 4.340 0.047 0.000 0.281 136 L C 0.984 177.850 176.870 -0.005 0.000 1.106 136 L CA 0.787 55.660 54.840 0.055 0.000 0.856 136 L CB 0.601 42.703 42.059 0.071 0.000 1.186 136 L HN 0.753 nan 8.230 nan 0.000 0.453 137 S N 4.026 119.667 115.700 -0.098 0.000 2.481 137 S HA 0.004 4.502 4.470 0.047 0.000 0.231 137 S C -0.136 174.086 174.600 -0.630 0.000 0.996 137 S CA 0.891 58.851 58.200 -0.400 0.000 0.942 137 S CB -0.329 62.497 63.200 -0.624 0.000 0.768 137 S HN 0.606 nan 8.310 nan 0.000 0.520 138 Y N 1.729 122.038 120.300 0.016 0.000 2.854 138 Y HA 0.540 5.118 4.550 0.046 0.000 0.330 138 Y C 0.959 176.869 175.900 0.015 0.000 1.037 138 Y CA -1.108 56.999 58.100 0.012 0.000 1.263 138 Y CB 0.047 38.515 38.460 0.014 0.000 1.120 138 Y HN 0.055 nan 8.280 nan 0.000 0.532 139 G N 0.523 109.360 108.800 0.062 0.000 2.667 139 G HA2 0.304 4.292 3.960 0.047 0.000 0.250 139 G HA3 0.304 4.292 3.960 0.047 0.000 0.250 139 G C 0.975 175.911 174.900 0.061 0.000 1.212 139 G CA -0.033 45.094 45.100 0.044 0.000 0.874 139 G HN 0.723 nan 8.290 nan 0.000 0.561 140 A N -0.014 122.850 122.820 0.075 0.000 2.024 140 A HA -0.082 4.266 4.320 0.047 0.000 0.220 140 A C 2.146 179.785 177.584 0.091 0.000 1.164 140 A CA 1.948 54.067 52.037 0.136 0.000 0.643 140 A CB -0.334 18.799 19.000 0.221 0.000 0.806 140 A HN 0.778 nan 8.150 nan 0.000 0.451 141 E N 0.723 120.834 120.200 -0.150 0.000 2.401 141 E HA -0.148 4.230 4.350 0.047 0.000 0.199 141 E C 1.401 177.950 176.600 -0.084 0.000 1.023 141 E CA 1.048 57.143 56.400 -0.508 0.000 0.859 141 E CB -0.483 29.002 29.700 -0.359 0.000 0.780 141 E HN 0.673 nan 8.360 nan 0.000 0.523 142 L N 0.944 122.201 121.223 0.057 0.000 2.567 142 L HA 0.137 4.505 4.340 0.047 0.000 0.225 142 L C 0.318 177.303 176.870 0.192 0.000 1.119 142 L CA -0.150 54.809 54.840 0.198 0.000 0.871 142 L CB -0.118 42.040 42.059 0.165 0.000 1.036 142 L HN -0.136 nan 8.230 nan 0.000 0.459 143 D N 0.527 120.964 120.400 0.062 0.000 2.341 143 D HA 0.163 4.831 4.640 0.047 0.000 0.245 143 D C 1.044 176.969 176.300 -0.625 0.000 1.106 143 D CA 0.259 54.171 54.000 -0.147 0.000 0.905 143 D CB 1.862 42.640 40.800 -0.036 0.000 1.202 143 D HN -0.022 nan 8.370 nan 0.000 0.426 144 A N 2.026 124.259 122.820 -0.979 0.000 2.019 144 A HA -0.191 4.157 4.320 0.047 0.000 0.219 144 A C 1.261 178.452 177.584 -0.656 0.000 1.164 144 A CA 1.502 52.612 52.037 -1.544 0.000 0.644 144 A CB -0.221 18.316 19.000 -0.771 0.000 0.805 144 A HN 0.600 nan 8.150 nan 0.000 0.449 145 D N -1.752 118.468 120.400 -0.300 0.000 2.342 145 D HA 0.049 4.717 4.640 0.047 0.000 0.221 145 D C 0.370 176.672 176.300 0.004 0.000 1.101 145 D CA -0.364 53.573 54.000 -0.105 0.000 0.837 145 D CB -1.088 39.667 40.800 -0.076 0.000 0.938 145 D HN 0.598 nan 8.370 nan 0.000 0.508 146 H N 0.619 119.671 119.070 -0.030 0.000 2.683 146 H HA 0.184 4.768 4.556 0.046 0.000 0.339 146 H C -1.510 173.857 175.328 0.064 0.000 1.081 146 H CA -1.225 54.867 56.048 0.075 0.000 1.432 146 H CB 1.433 31.265 29.762 0.117 0.000 1.462 146 H HN -0.253 nan 8.280 nan 0.000 0.557 147 P HA -0.132 nan 4.420 nan 0.000 0.218 147 P C 0.678 177.824 177.300 -0.258 0.000 1.146 147 P CA 1.909 64.974 63.100 -0.059 0.000 0.820 147 P CB 0.321 32.018 31.700 -0.005 0.000 0.778 148 G N -2.936 105.803 108.800 -0.101 0.000 3.519 148 G HA2 -0.029 3.959 3.960 0.047 0.000 0.269 148 G HA3 -0.029 3.959 3.960 0.047 0.000 0.269 148 G C 0.777 175.629 174.900 -0.080 0.000 1.028 148 G CA -0.300 44.401 45.100 -0.665 0.000 0.809 148 G HN 0.079 nan 8.290 nan 0.000 0.521 149 F N 2.251 122.185 119.950 -0.027 0.000 2.091 149 F HA -0.093 4.466 4.527 0.053 0.000 0.299 149 F C 2.190 177.988 175.800 -0.004 0.000 1.103 149 F CA 1.633 59.641 58.000 0.013 0.000 1.228 149 F CB 0.238 39.266 39.000 0.046 0.000 0.984 149 F HN 0.092 nan 8.300 nan 0.000 0.477 150 K N -0.547 119.752 120.400 -0.168 0.000 2.487 150 K HA -0.046 4.302 4.320 0.047 0.000 0.192 150 K C 0.034 176.551 176.600 -0.138 0.000 1.027 150 K CA 0.397 56.538 56.287 -0.244 0.000 1.054 150 K CB -0.239 32.212 32.500 -0.081 0.000 0.824 150 K HN 0.131 nan 8.250 nan 0.000 0.510 151 D N 1.929 122.279 120.400 -0.083 0.000 2.456 151 D HA 0.061 4.729 4.640 0.047 0.000 0.219 151 D C -1.543 174.800 176.300 0.072 0.000 1.126 151 D CA -2.506 51.517 54.000 0.038 0.000 0.890 151 D CB 1.340 42.223 40.800 0.138 0.000 1.025 151 D HN -0.060 nan 8.370 nan 0.000 0.511 152 P HA -0.134 nan 4.420 nan 0.000 0.220 152 P C 1.452 178.781 177.300 0.048 0.000 1.148 152 P CA 0.403 63.508 63.100 0.008 0.000 0.803 152 P CB 0.581 32.269 31.700 -0.020 0.000 0.782 153 V N -0.831 119.136 119.914 0.090 0.000 2.358 153 V HA -0.236 3.912 4.120 0.047 0.000 0.246 153 V C 2.646 178.822 176.094 0.136 0.000 1.047 153 V CA 1.629 63.986 62.300 0.094 0.000 1.035 153 V CB -1.641 30.249 31.823 0.112 0.000 0.658 153 V HN -0.016 nan 8.190 nan 0.000 0.452 154 Y N 1.478 121.840 120.300 0.103 0.000 2.181 154 Y HA -0.242 4.322 4.550 0.023 0.000 0.288 154 Y C 2.728 178.675 175.900 0.078 0.000 1.146 154 Y CA 2.151 60.343 58.100 0.153 0.000 1.164 154 Y CB -0.240 38.381 38.460 0.268 0.000 0.982 154 Y HN 0.095 nan 8.280 nan 0.000 0.515 155 R N 0.779 121.335 120.500 0.093 0.000 2.096 155 R HA -0.193 4.175 4.340 0.047 0.000 0.240 155 R C 2.318 178.563 176.300 -0.091 0.000 1.139 155 R CA 1.905 57.991 56.100 -0.024 0.000 0.952 155 R CB -1.110 29.188 30.300 -0.003 0.000 0.854 155 R HN 0.433 nan 8.270 nan 0.000 0.436 156 A N -0.093 122.690 122.820 -0.061 0.000 1.930 156 A HA -0.107 4.241 4.320 0.047 0.000 0.217 156 A C 2.143 179.655 177.584 -0.119 0.000 1.175 156 A CA 1.536 53.526 52.037 -0.079 0.000 0.627 156 A CB -0.493 18.473 19.000 -0.056 0.000 0.815 156 A HN 0.292 nan 8.150 nan 0.000 0.443 157 R N -0.002 120.421 120.500 -0.129 0.000 2.081 157 R HA -0.067 4.301 4.340 0.047 0.000 0.235 157 R C 2.145 178.368 176.300 -0.128 0.000 1.131 157 R CA 1.597 57.602 56.100 -0.160 0.000 0.960 157 R CB -0.463 29.789 30.300 -0.079 0.000 0.856 157 R HN 0.365 nan 8.270 nan 0.000 0.436 158 R N 0.697 121.083 120.500 -0.189 0.000 2.081 158 R HA -0.078 4.290 4.340 0.047 0.000 0.235 158 R C 1.999 178.269 176.300 -0.049 0.000 1.131 158 R CA 1.145 57.165 56.100 -0.135 0.000 0.960 158 R CB -0.588 29.488 30.300 -0.372 0.000 0.856 158 R HN 0.158 nan 8.270 nan 0.000 0.436 159 K N 1.488 121.829 120.400 -0.098 0.000 2.097 159 K HA -0.174 4.174 4.320 0.047 0.000 0.206 159 K C 1.894 178.455 176.600 -0.066 0.000 1.049 159 K CA 1.425 57.665 56.287 -0.078 0.000 0.933 159 K CB -0.097 32.349 32.500 -0.090 0.000 0.717 159 K HN 0.282 nan 8.250 nan 0.000 0.442 160 Q N -0.965 118.760 119.800 -0.125 0.000 2.084 160 Q HA -0.133 4.235 4.340 0.047 0.000 0.202 160 Q C 1.904 177.810 176.000 -0.156 0.000 0.978 160 Q CA 1.434 57.121 55.803 -0.193 0.000 0.844 160 Q CB -0.102 28.435 28.738 -0.335 0.000 0.898 160 Q HN 0.203 nan 8.270 nan 0.000 0.426 161 F N 0.166 120.114 119.950 -0.003 0.000 2.186 161 F HA -0.029 4.528 4.527 0.051 0.000 0.299 161 F C 2.349 178.199 175.800 0.082 0.000 1.090 161 F CA 1.014 59.049 58.000 0.058 0.000 1.307 161 F CB -0.684 38.401 39.000 0.142 0.000 1.019 161 F HN 0.182 nan 8.300 nan 0.000 0.489 162 A N -0.250 122.704 122.820 0.223 0.000 1.930 162 A HA -0.163 4.185 4.320 0.047 0.000 0.217 162 A C 1.972 179.645 177.584 0.149 0.000 1.175 162 A CA 1.888 54.021 52.037 0.160 0.000 0.627 162 A CB -0.709 18.325 19.000 0.058 0.000 0.815 162 A HN 0.238 nan 8.150 nan 0.000 0.443 163 D N 0.012 120.466 120.400 0.089 0.000 2.178 163 D HA -0.087 4.581 4.640 0.047 0.000 0.202 163 D C 1.805 178.206 176.300 0.167 0.000 0.974 163 D CA 0.941 55.002 54.000 0.101 0.000 0.841 163 D CB -0.272 40.542 40.800 0.022 0.000 0.953 163 D HN 0.532 nan 8.370 nan 0.000 0.478 164 I N 0.985 121.644 120.570 0.148 0.000 2.252 164 I HA -0.230 3.968 4.170 0.047 0.000 0.245 164 I C 2.427 178.675 176.117 0.218 0.000 1.102 164 I CA 0.930 62.331 61.300 0.167 0.000 1.385 164 I CB -0.111 37.986 38.000 0.162 0.000 1.064 164 I HN -0.076 nan 8.210 nan 0.000 0.414 165 A N -0.058 122.899 122.820 0.228 0.000 1.898 165 A HA -0.263 4.085 4.320 0.047 0.000 0.216 165 A C 2.272 180.011 177.584 0.259 0.000 1.181 165 A CA 1.246 53.417 52.037 0.222 0.000 0.620 165 A CB -0.993 18.131 19.000 0.207 0.000 0.819 165 A HN 0.481 nan 8.150 nan 0.000 0.442 166 Y N 1.368 121.746 120.300 0.130 0.000 2.165 166 Y HA -0.188 4.391 4.550 0.047 0.000 0.286 166 Y C 1.634 177.593 175.900 0.098 0.000 1.155 166 Y CA 2.157 60.318 58.100 0.103 0.000 1.164 166 Y CB -0.010 38.487 38.460 0.062 0.000 0.978 166 Y HN 0.329 nan 8.280 nan 0.000 0.513 167 N N -1.078 117.723 118.700 0.169 0.000 2.336 167 N HA -0.070 4.698 4.740 0.047 0.000 0.189 167 N C -0.574 174.965 175.510 0.049 0.000 1.113 167 N CA 0.047 53.135 53.050 0.064 0.000 0.858 167 N CB -0.284 38.271 38.487 0.113 0.000 0.970 167 N HN 0.327 nan 8.380 nan 0.000 0.471 168 Y N 1.460 121.760 120.300 -0.001 0.000 2.326 168 Y HA 0.283 4.861 4.550 0.046 0.000 0.333 168 Y C 0.170 176.049 175.900 -0.033 0.000 1.240 168 Y CA -0.175 57.922 58.100 -0.004 0.000 1.365 168 Y CB 0.517 38.990 38.460 0.021 0.000 1.289 168 Y HN -0.190 nan 8.280 nan 0.000 0.548 169 R N 2.523 122.486 120.500 -0.895 0.000 2.725 169 R HA 0.227 4.595 4.340 0.047 0.000 0.277 169 R C -1.527 174.327 176.300 -0.742 0.000 0.987 169 R CA -1.017 54.759 56.100 -0.539 0.000 0.901 169 R CB 0.810 30.916 30.300 -0.324 0.000 1.207 169 R HN 0.856 nan 8.270 nan 0.000 0.463 170 H N 0.941 119.821 119.070 -0.315 0.000 3.038 170 H HA 0.197 4.781 4.556 0.046 0.000 0.338 170 H C 1.204 176.422 175.328 -0.184 0.000 1.041 170 H CA 2.374 58.330 56.048 -0.155 0.000 1.394 170 H CB 0.627 30.340 29.762 -0.082 0.000 1.357 170 H HN 0.754 nan 8.280 nan 0.000 0.600 171 G N 2.983 111.162 108.800 -1.034 0.000 2.268 171 G HA2 -0.277 3.711 3.960 0.047 0.000 0.240 171 G HA3 -0.277 3.711 3.960 0.047 0.000 0.240 171 G C 0.163 174.871 174.900 -0.319 0.000 1.010 171 G CA 0.333 45.035 45.100 -0.663 0.000 0.618 171 G HN 0.769 nan 8.290 nan 0.000 0.516 172 Q N 1.924 121.507 119.800 -0.362 0.000 2.354 172 Q HA 0.469 4.837 4.340 0.047 0.000 0.244 172 Q C -2.039 173.965 176.000 0.008 0.000 0.969 172 Q CA -1.423 54.244 55.803 -0.227 0.000 0.885 172 Q CB 1.116 29.628 28.738 -0.377 0.000 1.241 172 Q HN 0.361 nan 8.270 nan 0.000 0.461 173 P HA 0.104 nan 4.420 nan 0.000 0.274 173 P C -0.710 176.733 177.300 0.239 0.000 1.237 173 P CA -0.031 63.140 63.100 0.118 0.000 0.793 173 P CB 0.693 32.431 31.700 0.063 0.000 0.977 174 I N 2.370 123.058 120.570 0.198 0.000 2.352 174 I HA 0.182 4.380 4.170 0.047 0.000 0.290 174 I C -1.921 174.268 176.117 0.119 0.000 1.036 174 I CA -2.354 59.043 61.300 0.162 0.000 1.336 174 I CB 0.240 38.242 38.000 0.004 0.000 1.407 174 I HN 0.136 nan 8.210 nan 0.000 0.497 175 P HA 0.008 nan 4.420 nan 0.000 0.261 175 P C -0.577 176.762 177.300 0.066 0.000 1.173 175 P CA 0.267 63.419 63.100 0.087 0.000 0.760 175 P CB 0.366 32.120 31.700 0.089 0.000 0.783 176 R N 1.490 122.016 120.500 0.043 0.000 2.531 176 R HA 0.541 4.909 4.340 0.047 0.000 0.273 176 R C -0.563 175.732 176.300 -0.009 0.000 1.070 176 R CA -0.698 55.422 56.100 0.033 0.000 1.112 176 R CB 0.750 31.066 30.300 0.027 0.000 1.049 176 R HN 0.224 nan 8.270 nan 0.000 0.508 177 V N 1.385 121.270 119.914 -0.048 0.000 2.709 177 V HA 0.148 4.296 4.120 0.047 0.000 0.308 177 V C -0.548 175.403 176.094 -0.238 0.000 1.062 177 V CA -0.830 61.358 62.300 -0.186 0.000 0.901 177 V CB 1.911 33.567 31.823 -0.277 0.000 1.003 177 V HN 0.743 nan 8.190 nan 0.000 0.425 178 E N 3.261 123.348 120.200 -0.188 0.000 2.152 178 E HA 0.316 4.694 4.350 0.047 0.000 0.285 178 E C -1.397 175.121 176.600 -0.136 0.000 1.043 178 E CA -0.367 55.975 56.400 -0.096 0.000 0.839 178 E CB 0.516 30.185 29.700 -0.051 0.000 1.069 178 E HN 0.574 nan 8.360 nan 0.000 0.399 179 Y N 3.740 124.059 120.300 0.031 0.000 2.309 179 Y HA 0.080 4.656 4.550 0.044 0.000 0.327 179 Y C 0.900 176.827 175.900 0.044 0.000 1.172 179 Y CA -0.625 57.512 58.100 0.061 0.000 1.280 179 Y CB 0.665 39.143 38.460 0.030 0.000 1.234 179 Y HN 0.436 nan 8.280 nan 0.000 0.512 180 M N 1.755 121.480 119.600 0.208 0.000 2.207 180 M HA -0.005 4.503 4.480 0.047 0.000 0.311 180 M C 1.382 177.763 176.300 0.135 0.000 1.127 180 M CA -0.019 55.363 55.300 0.136 0.000 1.181 180 M CB 0.463 33.138 32.600 0.126 0.000 1.409 180 M HN 0.685 nan 8.290 nan 0.000 0.461 181 E N 1.112 121.368 120.200 0.093 0.000 2.110 181 E HA -0.182 4.196 4.350 0.047 0.000 0.193 181 E C 1.625 178.278 176.600 0.087 0.000 0.988 181 E CA 1.452 57.900 56.400 0.080 0.000 0.804 181 E CB -0.009 29.726 29.700 0.058 0.000 0.745 181 E HN 0.556 nan 8.360 nan 0.000 0.458 182 E N 0.979 121.233 120.200 0.089 0.000 2.077 182 E HA -0.159 4.219 4.350 0.047 0.000 0.193 182 E C 1.984 178.649 176.600 0.109 0.000 0.989 182 E CA 1.114 57.563 56.400 0.082 0.000 0.800 182 E CB -0.142 29.601 29.700 0.073 0.000 0.746 182 E HN 0.369 nan 8.360 nan 0.000 0.452 183 E N 0.428 120.722 120.200 0.157 0.000 2.072 183 E HA -0.135 4.243 4.350 0.047 0.000 0.191 183 E C 1.909 178.598 176.600 0.148 0.000 0.985 183 E CA 0.943 57.461 56.400 0.196 0.000 0.801 183 E CB -0.056 29.836 29.700 0.320 0.000 0.750 183 E HN 0.111 nan 8.360 nan 0.000 0.452 184 K N 0.987 121.459 120.400 0.121 0.000 2.147 184 K HA -0.139 4.209 4.320 0.047 0.000 0.205 184 K C 2.089 178.782 176.600 0.155 0.000 1.049 184 K CA 0.883 57.227 56.287 0.095 0.000 0.936 184 K CB 0.033 32.572 32.500 0.064 0.000 0.722 184 K HN -0.058 nan 8.250 nan 0.000 0.446 185 K N 0.347 120.818 120.400 0.119 0.000 2.025 185 K HA -0.115 4.233 4.320 0.047 0.000 0.207 185 K C 1.812 178.473 176.600 0.101 0.000 1.049 185 K CA 1.670 58.015 56.287 0.096 0.000 0.933 185 K CB 0.003 32.543 32.500 0.066 0.000 0.714 185 K HN 0.029 nan 8.250 nan 0.000 0.438 186 T N 0.918 115.540 114.554 0.113 0.000 2.788 186 T HA -0.186 4.192 4.350 0.047 0.000 0.268 186 T C 1.200 175.980 174.700 0.133 0.000 1.044 186 T CA 1.308 63.472 62.100 0.105 0.000 1.139 186 T CB -0.292 68.648 68.868 0.120 0.000 0.867 186 T HN 0.504 nan 8.240 nan 0.000 0.454 187 W N 2.111 123.404 121.300 -0.012 0.000 2.381 187 W HA -0.041 4.645 4.660 0.044 0.000 0.301 187 W C 2.155 178.685 176.519 0.017 0.000 1.205 187 W CA 1.061 58.391 57.345 -0.026 0.000 1.285 187 W CB -0.894 28.491 29.460 -0.124 0.000 1.133 187 W HN 0.321 nan 8.180 nan 0.000 0.521 188 G N 0.977 109.833 108.800 0.094 0.000 2.459 188 G HA2 -0.313 3.674 3.960 0.047 0.000 0.217 188 G HA3 -0.313 3.674 3.960 0.047 0.000 0.217 188 G C 1.480 176.353 174.900 -0.045 0.000 1.183 188 G CA 2.174 47.276 45.100 0.005 0.000 0.776 188 G HN 0.288 nan 8.290 nan 0.000 0.552 189 T N 0.900 115.435 114.554 -0.031 0.000 2.635 189 T HA -0.158 4.220 4.350 0.047 0.000 0.267 189 T C 2.515 177.148 174.700 -0.111 0.000 1.040 189 T CA 1.496 63.559 62.100 -0.061 0.000 1.156 189 T CB -0.449 68.394 68.868 -0.043 0.000 0.863 189 T HN 0.053 nan 8.240 nan 0.000 0.430 190 V N 0.791 120.629 119.914 -0.126 0.000 2.343 190 V HA -0.122 4.026 4.120 0.047 0.000 0.247 190 V C 1.976 177.933 176.094 -0.228 0.000 1.051 190 V CA 1.631 63.834 62.300 -0.162 0.000 1.036 190 V CB -0.735 31.003 31.823 -0.141 0.000 0.654 190 V HN 0.415 nan 8.190 nan 0.000 0.451 191 F N 0.858 120.495 119.950 -0.522 0.000 2.102 191 F HA -0.148 4.407 4.527 0.047 0.000 0.298 191 F C 2.453 178.087 175.800 -0.278 0.000 1.105 191 F CA 1.862 59.560 58.000 -0.503 0.000 1.239 191 F CB -0.165 38.409 39.000 -0.711 0.000 0.991 191 F HN -0.043 nan 8.300 nan 0.000 0.474 192 K N -0.533 119.859 120.400 -0.014 0.000 2.057 192 K HA -0.136 4.212 4.320 0.047 0.000 0.206 192 K C 2.131 178.617 176.600 -0.189 0.000 1.050 192 K CA 1.867 58.110 56.287 -0.074 0.000 0.935 192 K CB -0.558 31.938 32.500 -0.007 0.000 0.715 192 K HN 0.456 nan 8.250 nan 0.000 0.439 193 T N -0.293 114.136 114.554 -0.209 0.000 2.857 193 T HA -0.046 4.332 4.350 0.047 0.000 0.266 193 T C 2.027 176.644 174.700 -0.138 0.000 1.048 193 T CA 0.684 62.634 62.100 -0.250 0.000 1.139 193 T CB -0.262 68.342 68.868 -0.440 0.000 0.874 193 T HN 0.054 nan 8.240 nan 0.000 0.455 194 L N 0.476 121.547 121.223 -0.253 0.000 2.109 194 L HA 0.104 4.472 4.340 0.047 0.000 0.207 194 L C 3.046 179.324 176.870 -0.986 0.000 1.086 194 L CA 1.225 55.798 54.840 -0.445 0.000 0.760 194 L CB -0.461 41.347 42.059 -0.417 0.000 0.910 194 L HN 0.268 nan 8.230 nan 0.000 0.437 195 K N 0.366 120.240 120.400 -0.876 0.000 2.113 195 K HA -0.235 4.112 4.320 0.047 0.000 0.208 195 K C 2.291 178.516 176.600 -0.626 0.000 1.047 195 K CA 1.840 57.593 56.287 -0.891 0.000 0.928 195 K CB -0.064 32.043 32.500 -0.654 0.000 0.716 195 K HN 0.373 nan 8.250 nan 0.000 0.446 196 S N 0.715 116.172 115.700 -0.405 0.000 2.420 196 S HA -0.157 4.341 4.470 0.047 0.000 0.237 196 S C 1.895 176.324 174.600 -0.285 0.000 1.023 196 S CA 1.236 59.289 58.200 -0.245 0.000 0.991 196 S CB -0.487 62.639 63.200 -0.122 0.000 0.792 196 S HN 0.360 nan 8.310 nan 0.000 0.488 197 L N -1.051 119.889 121.223 -0.472 0.000 2.270 197 L HA 0.106 4.474 4.340 0.047 0.000 0.210 197 L C 2.376 179.085 176.870 -0.267 0.000 1.104 197 L CA 0.575 55.133 54.840 -0.469 0.000 0.804 197 L CB -0.668 40.945 42.059 -0.743 0.000 0.937 197 L HN 0.200 nan 8.230 nan 0.000 0.450 198 Y N 0.896 121.001 120.300 -0.326 0.000 2.128 198 Y HA -0.297 4.280 4.550 0.045 0.000 0.284 198 Y C 2.666 178.444 175.900 -0.204 0.000 1.154 198 Y CA 1.201 59.080 58.100 -0.369 0.000 1.149 198 Y CB -0.863 37.281 38.460 -0.526 0.000 0.976 198 Y HN 0.066 nan 8.280 nan 0.000 0.505 199 K N 0.427 120.843 120.400 0.025 0.000 2.113 199 K HA -0.166 4.182 4.320 0.047 0.000 0.208 199 K C 1.832 178.440 176.600 0.014 0.000 1.047 199 K CA 2.212 58.514 56.287 0.024 0.000 0.928 199 K CB -0.554 31.952 32.500 0.010 0.000 0.716 199 K HN 0.479 nan 8.250 nan 0.000 0.446 200 T N -4.118 110.450 114.554 0.024 0.000 3.001 200 T HA 0.136 4.514 4.350 0.047 0.000 0.251 200 T C 1.145 175.747 174.700 -0.162 0.000 1.040 200 T CA 0.135 62.214 62.100 -0.035 0.000 0.985 200 T CB -0.157 68.696 68.868 -0.025 0.000 1.011 200 T HN 0.224 nan 8.240 nan 0.000 0.509 201 H N 1.294 120.281 119.070 -0.139 0.000 2.788 201 H HA 0.693 5.278 4.556 0.047 0.000 0.262 201 H C 1.165 176.386 175.328 -0.178 0.000 0.968 201 H CA 0.102 56.047 56.048 -0.171 0.000 1.218 201 H CB 0.237 29.865 29.762 -0.223 0.000 1.443 201 H HN 0.520 nan 8.280 nan 0.000 0.478 202 A N 1.217 123.987 122.820 -0.083 0.000 2.354 202 A HA 0.378 4.726 4.320 0.047 0.000 0.269 202 A C 0.694 178.234 177.584 -0.073 0.000 1.109 202 A CA -0.324 51.585 52.037 -0.213 0.000 0.800 202 A CB -0.204 18.445 19.000 -0.584 0.000 1.045 202 A HN 0.610 nan 8.150 nan 0.000 0.489 203 C N 1.650 120.941 119.300 -0.015 0.000 2.705 203 C HA 0.268 4.756 4.460 0.047 0.000 0.382 203 C C 1.546 176.606 174.990 0.117 0.000 1.322 203 C CA -0.133 58.919 59.018 0.057 0.000 2.290 203 C CB -0.840 26.957 27.740 0.095 0.000 2.650 203 C HN 0.931 nan 8.230 nan 0.000 0.695 204 Y N 1.878 122.181 120.300 0.005 0.000 2.069 204 Y HA -0.199 4.380 4.550 0.047 0.000 0.278 204 Y C 2.272 178.232 175.900 0.100 0.000 1.175 204 Y CA 2.804 60.924 58.100 0.034 0.000 1.134 204 Y CB -0.540 37.908 38.460 -0.020 0.000 0.965 204 Y HN 0.838 nan 8.280 nan 0.000 0.498 205 E N -1.093 119.094 120.200 -0.022 0.000 2.171 205 E HA -0.251 4.127 4.350 0.047 0.000 0.197 205 E C 1.891 178.446 176.600 -0.074 0.000 0.997 205 E CA 1.605 57.972 56.400 -0.054 0.000 0.810 205 E CB -0.687 29.116 29.700 0.171 0.000 0.738 205 E HN 0.716 nan 8.360 nan 0.000 0.467 206 Y N 1.375 121.592 120.300 -0.138 0.000 2.153 206 Y HA -0.139 4.438 4.550 0.045 0.000 0.289 206 Y C 1.750 177.552 175.900 -0.162 0.000 1.127 206 Y CA 1.526 59.514 58.100 -0.187 0.000 1.131 206 Y CB -0.101 38.206 38.460 -0.254 0.000 0.995 206 Y HN 0.014 nan 8.280 nan 0.000 0.505 207 N N -0.746 118.026 118.700 0.121 0.000 2.244 207 N HA -0.211 4.557 4.740 0.047 0.000 0.183 207 N C 1.742 177.231 175.510 -0.035 0.000 1.016 207 N CA 1.557 54.656 53.050 0.082 0.000 0.866 207 N CB -0.669 37.867 38.487 0.082 0.000 0.980 207 N HN 0.548 nan 8.380 nan 0.000 0.430 208 H N 1.123 120.017 119.070 -0.293 0.000 2.387 208 H HA 0.075 4.659 4.556 0.047 0.000 0.299 208 H C 1.874 177.114 175.328 -0.147 0.000 1.090 208 H CA 1.467 57.329 56.048 -0.310 0.000 1.332 208 H CB -0.138 29.257 29.762 -0.613 0.000 1.386 208 H HN 0.160 nan 8.280 nan 0.000 0.516 209 I N -1.054 119.329 120.570 -0.312 0.000 3.030 209 I HA -0.081 4.116 4.170 0.047 0.000 0.270 209 I C 1.669 177.626 176.117 -0.267 0.000 1.211 209 I CA 0.196 61.315 61.300 -0.301 0.000 1.479 209 I CB -0.273 37.615 38.000 -0.187 0.000 1.105 209 I HN 0.156 nan 8.210 nan 0.000 0.447 210 F N 3.112 122.833 119.950 -0.381 0.000 2.120 210 F HA -0.139 4.415 4.527 0.045 0.000 0.300 210 F C -0.526 175.149 175.800 -0.208 0.000 1.095 210 F CA 2.002 59.802 58.000 -0.333 0.000 1.249 210 F CB -1.372 37.516 39.000 -0.187 0.000 0.995 210 F HN 0.024 nan 8.300 nan 0.000 0.480 211 P HA -0.166 nan 4.420 nan 0.000 0.216 211 P C 2.031 179.236 177.300 -0.158 0.000 1.153 211 P CA 1.620 64.676 63.100 -0.073 0.000 0.848 211 P CB -0.084 31.615 31.700 -0.002 0.000 0.787 212 L N -1.515 119.628 121.223 -0.133 0.000 2.046 212 L HA -0.177 4.191 4.340 0.047 0.000 0.208 212 L C 2.443 179.175 176.870 -0.230 0.000 1.077 212 L CA 1.346 56.203 54.840 0.028 0.000 0.747 212 L CB -1.041 41.116 42.059 0.164 0.000 0.896 212 L HN -0.029 nan 8.230 nan 0.000 0.432 213 L N -0.486 120.353 121.223 -0.639 0.000 2.083 213 L HA -0.224 4.144 4.340 0.047 0.000 0.209 213 L C 2.550 178.979 176.870 -0.735 0.000 1.083 213 L CA 1.313 55.479 54.840 -1.123 0.000 0.752 213 L CB -0.467 40.562 42.059 -1.718 0.000 0.899 213 L HN 0.313 nan 8.230 nan 0.000 0.433 214 E N 0.016 119.897 120.200 -0.532 0.000 2.077 214 E HA -0.218 4.160 4.350 0.047 0.000 0.193 214 E C 2.218 178.705 176.600 -0.189 0.000 0.989 214 E CA 1.145 57.412 56.400 -0.222 0.000 0.800 214 E CB 0.079 29.712 29.700 -0.112 0.000 0.746 214 E HN 0.430 nan 8.360 nan 0.000 0.452 215 K N -0.174 120.049 120.400 -0.294 0.000 2.031 215 K HA -0.099 4.249 4.320 0.047 0.000 0.205 215 K C 1.671 177.910 176.600 -0.600 0.000 1.049 215 K CA 1.161 57.150 56.287 -0.497 0.000 0.939 215 K CB 0.006 32.024 32.500 -0.803 0.000 0.717 215 K HN 0.189 nan 8.250 nan 0.000 0.438 216 Y N -1.283 118.946 120.300 -0.117 0.000 2.478 216 Y HA 0.056 4.634 4.550 0.046 0.000 0.261 216 Y C 1.642 177.480 175.900 -0.104 0.000 1.127 216 Y CA -0.105 57.953 58.100 -0.069 0.000 1.288 216 Y CB 0.320 38.807 38.460 0.045 0.000 1.084 216 Y HN 0.029 nan 8.280 nan 0.000 0.530 217 C N -0.904 118.344 119.300 -0.086 0.000 3.491 217 C HA 0.559 5.047 4.460 0.047 0.000 0.298 217 C C 1.716 176.773 174.990 0.112 0.000 1.424 217 C CA 0.130 59.150 59.018 0.004 0.000 1.772 217 C CB -0.187 27.505 27.740 -0.080 0.000 2.447 217 C HN 0.742 nan 8.230 nan 0.000 0.670 218 G N 1.081 109.918 108.800 0.062 0.000 2.160 218 G HA2 -0.255 3.733 3.960 0.047 0.000 0.244 218 G HA3 -0.255 3.733 3.960 0.047 0.000 0.244 218 G C -0.202 174.772 174.900 0.123 0.000 1.022 218 G CA -0.411 44.716 45.100 0.045 0.000 0.741 218 G HN 0.388 nan 8.290 nan 0.000 0.508 219 F N 2.296 122.195 119.950 -0.085 0.000 2.556 219 F HA 0.453 5.011 4.527 0.052 0.000 0.344 219 F C 0.972 176.746 175.800 -0.042 0.000 1.255 219 F CA -0.374 57.635 58.000 0.016 0.000 1.091 219 F CB 0.072 39.039 39.000 -0.055 0.000 1.325 219 F HN 0.307 nan 8.300 nan 0.000 0.627 220 H N 1.784 120.680 119.070 -0.291 0.000 3.012 220 H HA 0.175 4.758 4.556 0.045 0.000 0.367 220 H C 0.622 175.565 175.328 -0.642 0.000 1.211 220 H CA -0.517 55.244 56.048 -0.478 0.000 1.139 220 H CB 1.589 31.265 29.762 -0.143 0.000 1.838 220 H HN 0.506 nan 8.280 nan 0.000 0.550 221 E N 0.862 120.550 120.200 -0.853 0.000 2.130 221 E HA -0.222 4.156 4.350 0.047 0.000 0.196 221 E C 0.249 176.908 176.600 0.098 0.000 0.998 221 E CA 1.923 58.120 56.400 -0.338 0.000 0.806 221 E CB 0.046 29.651 29.700 -0.157 0.000 0.738 221 E HN 0.537 nan 8.360 nan 0.000 0.459 222 D N -0.474 120.080 120.400 0.257 0.000 2.358 222 D HA 0.071 4.739 4.640 0.047 0.000 0.224 222 D C -0.364 175.973 176.300 0.061 0.000 1.123 222 D CA -0.271 53.833 54.000 0.173 0.000 0.833 222 D CB 0.016 40.906 40.800 0.151 0.000 0.946 222 D HN -0.009 nan 8.370 nan 0.000 0.505 223 N N 0.074 118.771 118.700 -0.005 0.000 2.425 223 N HA 0.295 5.063 4.740 0.047 0.000 0.289 223 N C -1.745 173.382 175.510 -0.639 0.000 1.074 223 N CA -0.560 52.365 53.050 -0.208 0.000 0.905 223 N CB 1.520 39.923 38.487 -0.139 0.000 1.586 223 N HN -0.045 nan 8.380 nan 0.000 0.490 224 I N 3.959 124.043 120.570 -0.809 0.000 2.312 224 I HA 0.334 4.532 4.170 0.047 0.000 0.291 224 I C -1.885 173.731 176.117 -0.836 0.000 1.031 224 I CA -1.930 58.536 61.300 -1.388 0.000 1.293 224 I CB 1.206 38.319 38.000 -1.478 0.000 1.403 224 I HN 0.402 nan 8.210 nan 0.000 0.484 225 P HA 0.002 nan 4.420 nan 0.000 0.266 225 P C -0.866 176.302 177.300 -0.220 0.000 1.195 225 P CA -0.245 62.626 63.100 -0.381 0.000 0.768 225 P CB 0.387 31.889 31.700 -0.330 0.000 0.838 226 Q N 2.004 121.773 119.800 -0.052 0.000 2.288 226 Q HA 0.165 4.533 4.340 0.047 0.000 0.254 226 Q C 1.394 177.424 176.000 0.049 0.000 0.932 226 Q CA -0.219 55.607 55.803 0.039 0.000 0.902 226 Q CB 0.849 29.622 28.738 0.058 0.000 1.203 226 Q HN 0.472 nan 8.270 nan 0.000 0.415 227 L N 1.202 122.463 121.223 0.062 0.000 2.127 227 L HA -0.258 4.110 4.340 0.047 0.000 0.211 227 L C 2.058 178.975 176.870 0.078 0.000 1.089 227 L CA 1.213 56.093 54.840 0.067 0.000 0.757 227 L CB -0.235 41.849 42.059 0.041 0.000 0.899 227 L HN 0.624 nan 8.230 nan 0.000 0.434 228 E N 0.791 121.034 120.200 0.072 0.000 2.058 228 E HA -0.229 4.149 4.350 0.047 0.000 0.194 228 E C 1.720 178.379 176.600 0.098 0.000 0.997 228 E CA 1.711 58.159 56.400 0.080 0.000 0.801 228 E CB -0.097 29.647 29.700 0.074 0.000 0.746 228 E HN 0.393 nan 8.360 nan 0.000 0.450 229 D N -0.477 119.981 120.400 0.098 0.000 2.144 229 D HA -0.108 4.560 4.640 0.047 0.000 0.200 229 D C 2.047 178.445 176.300 0.163 0.000 0.978 229 D CA 1.149 55.220 54.000 0.118 0.000 0.833 229 D CB -0.170 40.688 40.800 0.096 0.000 0.961 229 D HN 0.148 nan 8.370 nan 0.000 0.470 230 V N 0.761 120.771 119.914 0.160 0.000 2.358 230 V HA -0.199 3.949 4.120 0.047 0.000 0.246 230 V C 2.642 178.879 176.094 0.238 0.000 1.047 230 V CA 1.658 64.082 62.300 0.205 0.000 1.035 230 V CB -0.536 31.420 31.823 0.221 0.000 0.658 230 V HN 0.178 nan 8.190 nan 0.000 0.452 231 S N -0.879 114.930 115.700 0.182 0.000 2.359 231 S HA -0.265 4.233 4.470 0.047 0.000 0.224 231 S C 2.118 176.814 174.600 0.160 0.000 1.035 231 S CA 1.643 59.943 58.200 0.165 0.000 1.018 231 S CB -0.248 63.021 63.200 0.115 0.000 0.876 231 S HN 0.573 nan 8.310 nan 0.000 0.448 232 Q N -0.005 119.883 119.800 0.147 0.000 2.061 232 Q HA -0.120 4.248 4.340 0.047 0.000 0.204 232 Q C 1.895 177.969 176.000 0.124 0.000 0.984 232 Q CA 1.581 57.454 55.803 0.117 0.000 0.846 232 Q CB -0.875 27.928 28.738 0.108 0.000 0.902 232 Q HN 0.723 nan 8.270 nan 0.000 0.421 233 F N 0.989 120.961 119.950 0.036 0.000 2.126 233 F HA -0.189 4.367 4.527 0.048 0.000 0.299 233 F C 2.041 177.853 175.800 0.019 0.000 1.096 233 F CA 1.113 59.117 58.000 0.008 0.000 1.255 233 F CB -0.184 38.819 39.000 0.004 0.000 0.997 233 F HN -0.015 nan 8.300 nan 0.000 0.479 234 L N -0.166 121.191 121.223 0.224 0.000 2.093 234 L HA -0.234 4.134 4.340 0.047 0.000 0.208 234 L C 2.509 179.416 176.870 0.061 0.000 1.085 234 L CA 1.364 56.294 54.840 0.151 0.000 0.755 234 L CB -0.822 41.388 42.059 0.251 0.000 0.904 234 L HN 0.226 nan 8.230 nan 0.000 0.435 235 Q N -0.573 119.264 119.800 0.062 0.000 2.096 235 Q HA -0.232 4.136 4.340 0.047 0.000 0.204 235 Q C 2.205 178.184 176.000 -0.036 0.000 0.982 235 Q CA 2.226 58.049 55.803 0.033 0.000 0.850 235 Q CB -0.331 28.432 28.738 0.042 0.000 0.901 235 Q HN 0.600 nan 8.270 nan 0.000 0.422 236 T N -2.600 111.886 114.554 -0.114 0.000 3.072 236 T HA -0.041 4.337 4.350 0.047 0.000 0.266 236 T C 1.842 176.418 174.700 -0.206 0.000 1.127 236 T CA 0.768 62.770 62.100 -0.163 0.000 1.107 236 T CB -0.260 68.477 68.868 -0.218 0.000 0.910 236 T HN 0.262 nan 8.240 nan 0.000 0.513 237 C N 1.574 120.735 119.300 -0.231 0.000 2.538 237 C HA 0.277 4.765 4.460 0.047 0.000 0.281 237 C C 2.542 177.514 174.990 -0.030 0.000 1.320 237 C CA 0.882 59.790 59.018 -0.183 0.000 1.714 237 C CB -0.257 27.349 27.740 -0.223 0.000 2.095 237 C HN 0.837 nan 8.230 nan 0.000 0.497 238 T N -4.400 110.182 114.554 0.046 0.000 3.326 238 T HA 0.396 4.774 4.350 0.047 0.000 0.302 238 T C 1.108 175.875 174.700 0.112 0.000 0.908 238 T CA 1.055 63.228 62.100 0.122 0.000 0.933 238 T CB 0.078 69.105 68.868 0.264 0.000 1.194 238 T HN 0.862 nan 8.240 nan 0.000 0.585 239 G N 1.160 110.000 108.800 0.067 0.000 2.179 239 G HA2 -0.249 3.739 3.960 0.047 0.000 0.260 239 G HA3 -0.249 3.739 3.960 0.047 0.000 0.260 239 G C -0.092 174.817 174.900 0.016 0.000 0.977 239 G CA -0.147 44.969 45.100 0.027 0.000 0.641 239 G HN 0.565 nan 8.290 nan 0.000 0.533 240 F N 1.986 121.945 119.950 0.014 0.000 2.506 240 F HA 0.572 5.126 4.527 0.046 0.000 0.351 240 F C 1.336 177.136 175.800 0.000 0.000 1.136 240 F CA 0.742 58.731 58.000 -0.019 0.000 1.298 240 F CB 0.653 39.624 39.000 -0.048 0.000 1.145 240 F HN 0.484 nan 8.300 nan 0.000 0.593 241 R N 3.516 124.115 120.500 0.166 0.000 2.799 241 R HA 0.803 5.171 4.340 0.047 0.000 0.270 241 R C -2.166 174.225 176.300 0.152 0.000 1.010 241 R CA -1.006 55.180 56.100 0.144 0.000 0.916 241 R CB 1.383 31.740 30.300 0.096 0.000 1.228 241 R HN 0.613 nan 8.270 nan 0.000 0.469 242 L N 0.809 122.102 121.223 0.116 0.000 2.313 242 L HA 0.701 5.069 4.340 0.047 0.000 0.268 242 L C -0.212 176.609 176.870 -0.083 0.000 1.010 242 L CA -1.304 53.580 54.840 0.074 0.000 0.814 242 L CB 1.730 43.859 42.059 0.117 0.000 1.304 242 L HN 0.777 nan 8.230 nan 0.000 0.441 243 R N 0.623 120.996 120.500 -0.212 0.000 2.548 243 R HA 0.516 4.884 4.340 0.047 0.000 0.280 243 R C -3.079 173.005 176.300 -0.360 0.000 1.061 243 R CA -1.704 54.134 56.100 -0.437 0.000 0.915 243 R CB 1.956 32.042 30.300 -0.357 0.000 1.210 243 R HN 0.233 nan 8.270 nan 0.000 0.442 244 P HA -0.006 nan 4.420 nan 0.000 0.268 244 P C -0.699 176.580 177.300 -0.035 0.000 1.204 244 P CA -0.255 62.742 63.100 -0.171 0.000 0.768 244 P CB 1.586 33.199 31.700 -0.146 0.000 0.842 245 V N 3.167 123.116 119.914 0.058 0.000 2.680 245 V HA 0.474 4.622 4.120 0.047 0.000 0.309 245 V C 1.278 177.489 176.094 0.196 0.000 1.052 245 V CA -0.174 62.225 62.300 0.166 0.000 0.908 245 V CB 1.594 33.547 31.823 0.217 0.000 1.001 245 V HN 0.680 nan 8.190 nan 0.000 0.431 246 A N 4.536 127.486 122.820 0.216 0.000 1.858 246 A HA 0.411 4.759 4.320 0.047 0.000 0.216 246 A C 1.230 178.945 177.584 0.218 0.000 1.190 246 A CA 1.777 53.944 52.037 0.216 0.000 0.617 246 A CB -0.718 18.397 19.000 0.192 0.000 0.827 246 A HN 1.519 nan 8.150 nan 0.000 0.443 247 G N -2.333 106.575 108.800 0.180 0.000 2.827 247 G HA2 0.474 4.462 3.960 0.047 0.000 0.202 247 G HA3 0.474 4.462 3.960 0.047 0.000 0.202 247 G C -1.095 173.880 174.900 0.125 0.000 1.185 247 G CA -0.709 44.489 45.100 0.163 0.000 0.920 247 G HN 0.252 nan 8.290 nan 0.000 0.550 248 L N 1.738 123.014 121.223 0.087 0.000 2.313 248 L HA 0.379 4.747 4.340 0.047 0.000 0.282 248 L C 0.082 176.965 176.870 0.021 0.000 1.092 248 L CA -0.218 54.648 54.840 0.042 0.000 0.831 248 L CB 0.689 42.771 42.059 0.039 0.000 1.159 248 L HN 0.205 nan 8.230 nan 0.000 0.442 249 L N 2.316 123.533 121.223 -0.011 0.000 2.439 249 L HA 0.278 4.646 4.340 0.047 0.000 0.261 249 L C 0.930 177.769 176.870 -0.051 0.000 1.153 249 L CA -0.393 54.416 54.840 -0.053 0.000 0.808 249 L CB 1.533 43.509 42.059 -0.138 0.000 1.126 249 L HN 0.725 nan 8.230 nan 0.000 0.460 250 S N 0.114 115.773 115.700 -0.070 0.000 2.576 250 S HA 0.023 4.521 4.470 0.047 0.000 0.272 250 S C 1.061 175.640 174.600 -0.035 0.000 1.352 250 S CA -0.438 57.740 58.200 -0.037 0.000 1.021 250 S CB 1.172 64.353 63.200 -0.032 0.000 0.887 250 S HN 0.603 nan 8.310 nan 0.000 0.542 251 S N 0.980 116.683 115.700 0.004 0.000 2.382 251 S HA -0.137 4.361 4.470 0.047 0.000 0.228 251 S C 1.932 176.546 174.600 0.023 0.000 1.027 251 S CA 1.257 59.479 58.200 0.036 0.000 0.991 251 S CB -0.526 62.705 63.200 0.050 0.000 0.823 251 S HN 0.791 nan 8.310 nan 0.000 0.469 252 R N 1.104 121.605 120.500 0.003 0.000 2.081 252 R HA -0.128 4.240 4.340 0.047 0.000 0.235 252 R C 1.139 177.376 176.300 -0.104 0.000 1.131 252 R CA 1.772 57.874 56.100 0.003 0.000 0.960 252 R CB -0.215 30.119 30.300 0.057 0.000 0.856 252 R HN 0.270 nan 8.270 nan 0.000 0.436 253 D N -0.373 119.841 120.400 -0.310 0.000 2.183 253 D HA -0.113 4.555 4.640 0.047 0.000 0.205 253 D C 1.504 177.337 176.300 -0.777 0.000 0.962 253 D CA 0.690 54.128 54.000 -0.936 0.000 0.849 253 D CB -0.271 39.619 40.800 -1.518 0.000 0.978 253 D HN 0.170 nan 8.370 nan 0.000 0.488 254 F N 1.614 121.257 119.950 -0.512 0.000 2.075 254 F HA -0.097 4.458 4.527 0.046 0.000 0.297 254 F C 2.063 177.775 175.800 -0.148 0.000 1.113 254 F CA 1.195 58.975 58.000 -0.367 0.000 1.218 254 F CB -0.361 38.482 39.000 -0.262 0.000 0.984 254 F HN -0.151 nan 8.300 nan 0.000 0.472 255 L N -0.201 120.912 121.223 -0.184 0.000 2.141 255 L HA -0.095 4.272 4.340 0.047 0.000 0.209 255 L C 2.792 179.618 176.870 -0.073 0.000 1.094 255 L CA 1.134 55.894 54.840 -0.134 0.000 0.763 255 L CB -1.564 40.498 42.059 0.005 0.000 0.908 255 L HN 0.339 nan 8.230 nan 0.000 0.437 256 G N 0.013 108.803 108.800 -0.017 0.000 2.442 256 G HA2 -0.229 3.759 3.960 0.047 0.000 0.219 256 G HA3 -0.229 3.759 3.960 0.047 0.000 0.219 256 G C 1.609 176.670 174.900 0.269 0.000 1.141 256 G CA 0.787 45.984 45.100 0.162 0.000 0.763 256 G HN 0.487 nan 8.290 nan 0.000 0.554 257 G N 0.930 109.859 108.800 0.215 0.000 2.442 257 G HA2 -0.159 3.829 3.960 0.047 0.000 0.219 257 G HA3 -0.159 3.829 3.960 0.047 0.000 0.219 257 G C 1.773 176.758 174.900 0.142 0.000 1.141 257 G CA 0.732 45.998 45.100 0.276 0.000 0.763 257 G HN 0.444 nan 8.290 nan 0.000 0.554 258 L N 0.671 121.916 121.223 0.036 0.000 2.127 258 L HA -0.106 4.262 4.340 0.047 0.000 0.211 258 L C 3.347 180.168 176.870 -0.082 0.000 1.089 258 L CA 0.872 55.738 54.840 0.043 0.000 0.757 258 L CB -0.457 41.670 42.059 0.113 0.000 0.899 258 L HN 0.307 nan 8.230 nan 0.000 0.434 259 A N -0.129 122.642 122.820 -0.081 0.000 2.024 259 A HA -0.169 4.179 4.320 0.047 0.000 0.220 259 A C 1.618 178.738 177.584 -0.775 0.000 1.164 259 A CA 1.464 53.308 52.037 -0.321 0.000 0.643 259 A CB -0.602 18.220 19.000 -0.298 0.000 0.806 259 A HN 0.407 nan 8.150 nan 0.000 0.451 260 F N -1.108 118.472 119.950 -0.617 0.000 2.641 260 F HA 0.323 4.878 4.527 0.047 0.000 0.302 260 F C 0.888 176.234 175.800 -0.755 0.000 1.098 260 F CA -0.252 57.179 58.000 -0.949 0.000 1.318 260 F CB -0.087 38.591 39.000 -0.536 0.000 1.035 260 F HN 0.092 nan 8.300 nan 0.000 0.551 261 R N 0.278 120.371 120.500 -0.678 0.000 3.416 261 R HA -0.137 4.231 4.340 0.047 0.000 0.263 261 R C -1.179 174.518 176.300 -1.005 0.000 1.053 261 R CA 0.177 55.456 56.100 -1.368 0.000 0.705 261 R CB -2.124 27.455 30.300 -1.200 0.000 1.124 261 R HN 0.070 nan 8.270 nan 0.000 0.444 262 V N 1.265 120.947 119.914 -0.387 0.000 2.448 262 V HA 0.474 4.622 4.120 0.047 0.000 0.295 262 V C -0.313 175.843 176.094 0.102 0.000 1.025 262 V CA -0.672 61.572 62.300 -0.092 0.000 0.859 262 V CB 1.722 33.496 31.823 -0.082 0.000 0.988 262 V HN 0.191 nan 8.190 nan 0.000 0.431 263 F N 4.187 124.106 119.950 -0.052 0.000 2.403 263 F HA 0.584 5.139 4.527 0.047 0.000 0.355 263 F C 0.198 176.007 175.800 0.016 0.000 1.119 263 F CA -0.792 57.181 58.000 -0.046 0.000 1.007 263 F CB 0.766 39.627 39.000 -0.232 0.000 1.194 263 F HN 0.590 nan 8.300 nan 0.000 0.443 264 H N 5.116 123.955 119.070 -0.385 0.000 3.017 264 H HA 0.232 4.815 4.556 0.045 0.000 0.276 264 H C -0.250 174.741 175.328 -0.561 0.000 1.062 264 H CA 0.302 56.194 56.048 -0.260 0.000 1.486 264 H CB 0.365 30.120 29.762 -0.011 0.000 1.507 264 H HN 0.678 nan 8.280 nan 0.000 0.508 265 C N 4.996 124.123 119.300 -0.289 0.000 2.345 265 C HA 0.454 4.942 4.460 0.047 0.000 0.323 265 C C 0.660 175.603 174.990 -0.078 0.000 1.276 265 C CA -0.569 58.326 59.018 -0.204 0.000 1.543 265 C CB -0.658 27.099 27.740 0.029 0.000 2.211 265 C HN 0.995 nan 8.230 nan 0.000 0.493 266 T N 2.657 117.161 114.554 -0.082 0.000 2.898 266 T HA 0.184 4.562 4.350 0.047 0.000 0.301 266 T C 0.421 174.962 174.700 -0.266 0.000 1.049 266 T CA 0.039 62.017 62.100 -0.203 0.000 1.095 266 T CB 1.226 69.798 68.868 -0.493 0.000 0.976 266 T HN 0.905 nan 8.240 nan 0.000 0.539 267 Q N 0.526 120.125 119.800 -0.335 0.000 2.280 267 Q HA 0.155 4.523 4.340 0.047 0.000 0.244 267 Q C -0.302 175.205 176.000 -0.822 0.000 0.847 267 Q CA -0.532 55.056 55.803 -0.360 0.000 0.945 267 Q CB 0.329 28.994 28.738 -0.121 0.000 1.115 267 Q HN 0.874 nan 8.270 nan 0.000 0.513 268 Y N -0.526 119.303 120.300 -0.785 0.000 2.281 268 Y HA 0.473 5.048 4.550 0.042 0.000 0.337 268 Y C -0.254 175.510 175.900 -0.228 0.000 1.304 268 Y CA -1.222 56.335 58.100 -0.904 0.000 1.465 268 Y CB 0.376 38.659 38.460 -0.295 0.000 1.350 268 Y HN 0.005 nan 8.280 nan 0.000 0.575 269 I N 1.993 122.698 120.570 0.225 0.000 2.693 269 I HA 0.407 4.605 4.170 0.047 0.000 0.303 269 I C -0.066 176.371 176.117 0.534 0.000 1.025 269 I CA -1.535 59.937 61.300 0.287 0.000 1.086 269 I CB 1.447 39.590 38.000 0.238 0.000 1.268 269 I HN 0.942 nan 8.210 nan 0.000 0.440 270 R N 4.933 125.685 120.500 0.420 0.000 2.861 270 R HA 0.040 4.408 4.340 0.047 0.000 0.268 270 R C -0.138 176.393 176.300 0.385 0.000 1.027 270 R CA -0.289 56.062 56.100 0.419 0.000 1.163 270 R CB 0.051 30.486 30.300 0.225 0.000 1.060 270 R HN 0.662 nan 8.270 nan 0.000 0.483 271 H N 0.256 119.375 119.070 0.081 0.000 2.886 271 H HA -0.005 4.571 4.556 0.033 0.000 0.329 271 H C 1.129 176.458 175.328 0.001 0.000 1.044 271 H CA 0.818 56.740 56.048 -0.210 0.000 1.456 271 H CB 1.211 30.678 29.762 -0.491 0.000 1.464 271 H HN 0.870 nan 8.280 nan 0.000 0.573 272 G N 2.730 111.271 108.800 -0.431 0.000 2.501 272 G HA2 -0.301 3.687 3.960 0.047 0.000 0.220 272 G HA3 -0.301 3.687 3.960 0.047 0.000 0.220 272 G C 1.659 176.480 174.900 -0.133 0.000 1.114 272 G CA 0.844 45.814 45.100 -0.217 0.000 0.757 272 G HN 0.659 nan 8.290 nan 0.000 0.559 273 S N -0.365 115.274 115.700 -0.102 0.000 2.423 273 S HA 0.061 4.559 4.470 0.047 0.000 0.231 273 S C 1.154 175.812 174.600 0.096 0.000 1.014 273 S CA 0.739 58.996 58.200 0.095 0.000 0.965 273 S CB 0.092 63.458 63.200 0.277 0.000 0.785 273 S HN 0.326 nan 8.310 nan 0.000 0.495 274 K N 1.856 122.331 120.400 0.125 0.000 2.842 274 K HA 0.300 4.647 4.320 0.047 0.000 0.176 274 K C -2.366 174.312 176.600 0.129 0.000 1.080 274 K CA -1.853 54.511 56.287 0.129 0.000 0.954 274 K CB 1.828 34.443 32.500 0.191 0.000 1.203 274 K HN 0.148 nan 8.250 nan 0.000 0.611 275 P HA -0.166 nan 4.420 nan 0.000 0.218 275 P C 0.776 178.112 177.300 0.060 0.000 1.148 275 P CA 1.194 64.330 63.100 0.059 0.000 0.822 275 P CB 0.200 31.914 31.700 0.023 0.000 0.784 276 M N -2.139 117.501 119.600 0.067 0.000 2.505 276 M HA 0.153 4.661 4.480 0.047 0.000 0.230 276 M C 0.188 176.590 176.300 0.170 0.000 1.153 276 M CA -0.251 55.092 55.300 0.071 0.000 0.997 276 M CB -1.067 31.545 32.600 0.021 0.000 1.606 276 M HN -0.043 nan 8.290 nan 0.000 0.481 277 Y N -0.707 119.613 120.300 0.033 0.000 2.457 277 Y HA 0.543 5.120 4.550 0.044 0.000 0.343 277 Y C -1.028 174.899 175.900 0.044 0.000 0.994 277 Y CA -0.889 57.235 58.100 0.040 0.000 1.031 277 Y CB 1.799 40.269 38.460 0.016 0.000 1.246 277 Y HN -0.060 nan 8.280 nan 0.000 0.449 278 T N 7.613 121.608 114.554 -0.932 0.000 3.172 278 T HA 0.357 4.735 4.350 0.047 0.000 0.320 278 T C -2.683 171.526 174.700 -0.819 0.000 1.085 278 T CA -1.407 60.243 62.100 -0.750 0.000 1.052 278 T CB 1.604 70.349 68.868 -0.205 0.000 1.107 278 T HN 0.575 nan 8.240 nan 0.000 0.458 279 P HA 0.219 nan 4.420 nan 0.000 0.257 279 P C -0.111 177.168 177.300 -0.035 0.000 1.281 279 P CA 0.174 63.141 63.100 -0.223 0.000 0.826 279 P CB 0.151 31.824 31.700 -0.046 0.000 1.237 280 E N -0.363 119.822 120.200 -0.026 0.000 2.454 280 E HA 0.487 4.865 4.350 0.047 0.000 0.279 280 E C -3.197 173.429 176.600 0.043 0.000 1.029 280 E CA -2.450 53.997 56.400 0.078 0.000 0.831 280 E CB 1.005 30.827 29.700 0.203 0.000 1.405 280 E HN -0.230 nan 8.360 nan 0.000 0.463 281 P HA 0.169 nan 4.420 nan 0.000 0.274 281 P C -1.086 176.279 177.300 0.109 0.000 1.231 281 P CA 0.226 63.336 63.100 0.015 0.000 0.790 281 P CB 0.779 32.567 31.700 0.147 0.000 0.951 282 D N 0.480 120.928 120.400 0.081 0.000 2.664 282 D HA 0.100 4.768 4.640 0.047 0.000 0.292 282 D C 0.889 177.171 176.300 -0.029 0.000 1.214 282 D CA -0.787 53.145 54.000 -0.114 0.000 0.932 282 D CB 0.658 41.525 40.800 0.111 0.000 1.420 282 D HN 0.231 nan 8.370 nan 0.000 0.471 283 I N 0.373 120.871 120.570 -0.121 0.000 2.264 283 I HA -0.260 3.938 4.170 0.047 0.000 0.248 283 I C 1.910 178.153 176.117 0.209 0.000 1.111 283 I CA 1.342 62.640 61.300 -0.003 0.000 1.382 283 I CB 0.045 37.973 38.000 -0.120 0.000 1.060 283 I HN 0.440 nan 8.210 nan 0.000 0.418 284 C N -0.014 119.455 119.300 0.281 0.000 2.429 284 C HA -0.224 4.264 4.460 0.047 0.000 0.277 284 C C 2.703 177.850 174.990 0.262 0.000 1.262 284 C CA 1.452 60.670 59.018 0.334 0.000 1.733 284 C CB -1.713 26.139 27.740 0.186 0.000 2.010 284 C HN 0.671 nan 8.230 nan 0.000 0.483 285 H N 1.360 120.516 119.070 0.142 0.000 2.357 285 H HA -0.090 4.493 4.556 0.045 0.000 0.301 285 H C 2.175 177.638 175.328 0.225 0.000 1.082 285 H CA 1.874 57.998 56.048 0.127 0.000 1.342 285 H CB -0.102 29.725 29.762 0.110 0.000 1.389 285 H HN 0.417 nan 8.280 nan 0.000 0.511 286 E N 0.703 121.066 120.200 0.272 0.000 2.047 286 E HA -0.130 4.248 4.350 0.047 0.000 0.191 286 E C 2.552 179.332 176.600 0.301 0.000 0.987 286 E CA 1.121 57.750 56.400 0.381 0.000 0.799 286 E CB -0.272 29.688 29.700 0.434 0.000 0.752 286 E HN 0.544 nan 8.360 nan 0.000 0.449 287 L N 0.280 121.678 121.223 0.292 0.000 2.072 287 L HA -0.072 4.296 4.340 0.047 0.000 0.205 287 L C 2.582 179.707 176.870 0.424 0.000 1.079 287 L CA 0.833 55.888 54.840 0.358 0.000 0.752 287 L CB -0.384 41.826 42.059 0.252 0.000 0.906 287 L HN 0.063 nan 8.230 nan 0.000 0.436 288 L N -0.996 120.423 121.223 0.328 0.000 2.375 288 L HA 0.078 4.446 4.340 0.047 0.000 0.215 288 L C 2.412 179.382 176.870 0.166 0.000 1.108 288 L CA 0.700 55.745 54.840 0.342 0.000 0.830 288 L CB -0.612 41.602 42.059 0.259 0.000 0.959 288 L HN 0.235 nan 8.230 nan 0.000 0.457 289 G N -1.330 107.447 108.800 -0.037 0.000 2.564 289 G HA2 -0.095 3.893 3.960 0.047 0.000 0.212 289 G HA3 -0.095 3.893 3.960 0.047 0.000 0.212 289 G C 1.400 176.038 174.900 -0.437 0.000 1.199 289 G CA 0.005 44.915 45.100 -0.316 0.000 0.832 289 G HN 0.212 nan 8.290 nan 0.000 0.565 290 H N -0.015 118.868 119.070 -0.311 0.000 2.329 290 H HA 0.080 4.663 4.556 0.045 0.000 0.306 290 H C 2.946 178.017 175.328 -0.429 0.000 1.062 290 H CA 1.047 56.817 56.048 -0.463 0.000 1.364 290 H CB -0.396 29.113 29.762 -0.422 0.000 1.409 290 H HN 0.081 nan 8.280 nan 0.000 0.519 291 V N 1.862 121.791 119.914 0.025 0.000 2.277 291 V HA -0.229 3.919 4.120 0.047 0.000 0.253 291 V C -0.531 175.496 176.094 -0.111 0.000 1.067 291 V CA 2.311 64.653 62.300 0.070 0.000 1.047 291 V CB -1.492 30.461 31.823 0.217 0.000 0.649 291 V HN 0.345 nan 8.190 nan 0.000 0.447 292 P HA -0.113 nan 4.420 nan 0.000 0.218 292 P C 1.842 178.886 177.300 -0.427 0.000 1.148 292 P CA 1.131 63.967 63.100 -0.440 0.000 0.822 292 P CB -0.024 31.107 31.700 -0.950 0.000 0.784 293 L N -2.428 118.428 121.223 -0.610 0.000 2.156 293 L HA -0.028 4.339 4.340 0.047 0.000 0.208 293 L C 1.950 178.399 176.870 -0.702 0.000 1.095 293 L CA 1.635 55.895 54.840 -0.965 0.000 0.770 293 L CB -1.601 39.306 42.059 -1.920 0.000 0.914 293 L HN -0.015 nan 8.230 nan 0.000 0.439 294 F N -0.032 119.659 119.950 -0.432 0.000 2.641 294 F HA -0.057 4.497 4.527 0.045 0.000 0.298 294 F C 2.460 178.173 175.800 -0.146 0.000 1.146 294 F CA 0.452 58.237 58.000 -0.359 0.000 1.464 294 F CB -0.745 37.852 39.000 -0.672 0.000 1.101 294 F HN 0.008 nan 8.300 nan 0.000 0.585 295 S N -1.514 114.215 115.700 0.048 0.000 2.558 295 S HA -0.056 4.442 4.470 0.047 0.000 0.217 295 S C 0.379 175.023 174.600 0.074 0.000 0.975 295 S CA -0.042 58.205 58.200 0.078 0.000 0.912 295 S CB -0.339 62.917 63.200 0.094 0.000 0.776 295 S HN 0.302 nan 8.310 nan 0.000 0.526 296 D N 0.661 121.107 120.400 0.077 0.000 2.198 296 D HA 0.280 4.948 4.640 0.047 0.000 0.245 296 D C 1.076 177.490 176.300 0.191 0.000 1.079 296 D CA -0.520 53.557 54.000 0.128 0.000 0.854 296 D CB 0.817 41.701 40.800 0.139 0.000 1.148 296 D HN -0.151 nan 8.370 nan 0.000 0.456 297 R N 2.084 122.683 120.500 0.165 0.000 2.082 297 R HA -0.163 4.205 4.340 0.047 0.000 0.234 297 R C 1.786 178.205 176.300 0.198 0.000 1.136 297 R CA 1.721 57.919 56.100 0.165 0.000 0.935 297 R CB -0.327 30.043 30.300 0.116 0.000 0.842 297 R HN 0.477 nan 8.270 nan 0.000 0.430 298 S N -0.025 115.805 115.700 0.217 0.000 2.365 298 S HA -0.198 4.300 4.470 0.047 0.000 0.225 298 S C 1.533 176.292 174.600 0.266 0.000 1.039 298 S CA 1.603 59.955 58.200 0.253 0.000 1.033 298 S CB -0.406 62.982 63.200 0.313 0.000 0.887 298 S HN 0.384 nan 8.310 nan 0.000 0.447 299 F N 2.178 122.160 119.950 0.054 0.000 2.134 299 F HA -0.102 4.453 4.527 0.046 0.000 0.299 299 F C 2.249 178.065 175.800 0.026 0.000 1.097 299 F CA 1.079 58.934 58.000 -0.242 0.000 1.264 299 F CB -0.738 37.886 39.000 -0.628 0.000 1.001 299 F HN 0.189 nan 8.300 nan 0.000 0.479 300 A N 0.107 123.085 122.820 0.265 0.000 1.873 300 A HA -0.296 4.052 4.320 0.047 0.000 0.218 300 A C 2.126 179.884 177.584 0.289 0.000 1.193 300 A CA 2.160 54.440 52.037 0.406 0.000 0.629 300 A CB -1.021 18.263 19.000 0.474 0.000 0.826 300 A HN 0.605 nan 8.150 nan 0.000 0.447 301 Q N -1.914 117.999 119.800 0.189 0.000 2.084 301 Q HA -0.146 4.222 4.340 0.047 0.000 0.202 301 Q C 1.945 177.993 176.000 0.080 0.000 0.978 301 Q CA 1.577 57.458 55.803 0.129 0.000 0.844 301 Q CB -0.341 28.474 28.738 0.128 0.000 0.898 301 Q HN 0.779 nan 8.270 nan 0.000 0.426 302 F N 1.624 121.527 119.950 -0.078 0.000 2.102 302 F HA -0.224 4.330 4.527 0.046 0.000 0.298 302 F C 2.363 178.062 175.800 -0.168 0.000 1.105 302 F CA 1.736 59.653 58.000 -0.138 0.000 1.239 302 F CB -0.631 38.231 39.000 -0.231 0.000 0.991 302 F HN 0.040 nan 8.300 nan 0.000 0.474 303 S N -0.408 114.853 115.700 -0.733 0.000 2.402 303 S HA -0.252 4.246 4.470 0.047 0.000 0.229 303 S C 2.085 176.582 174.600 -0.171 0.000 1.021 303 S CA 1.125 58.960 58.200 -0.607 0.000 0.974 303 S CB -0.937 62.101 63.200 -0.270 0.000 0.800 303 S HN 0.725 nan 8.310 nan 0.000 0.484 304 Q N 0.748 120.526 119.800 -0.037 0.000 2.119 304 Q HA -0.144 4.224 4.340 0.047 0.000 0.201 304 Q C 2.132 178.082 176.000 -0.082 0.000 0.972 304 Q CA 1.560 57.343 55.803 -0.032 0.000 0.847 304 Q CB -0.179 28.538 28.738 -0.035 0.000 0.903 304 Q HN 0.604 nan 8.270 nan 0.000 0.433 305 E N 0.615 120.756 120.200 -0.097 0.000 2.118 305 E HA -0.170 4.208 4.350 0.047 0.000 0.195 305 E C 1.684 178.247 176.600 -0.062 0.000 0.992 305 E CA 1.290 57.657 56.400 -0.056 0.000 0.804 305 E CB -0.213 29.484 29.700 -0.006 0.000 0.741 305 E HN 0.463 nan 8.360 nan 0.000 0.458 306 I N -0.343 120.143 120.570 -0.139 0.000 2.179 306 I HA -0.210 3.988 4.170 0.047 0.000 0.242 306 I C 2.359 178.476 176.117 0.000 0.000 1.088 306 I CA 1.215 62.484 61.300 -0.053 0.000 1.357 306 I CB -0.735 37.223 38.000 -0.070 0.000 1.051 306 I HN 0.256 nan 8.210 nan 0.000 0.409 307 G N 1.313 110.103 108.800 -0.017 0.000 2.459 307 G HA2 -0.230 3.758 3.960 0.047 0.000 0.217 307 G HA3 -0.230 3.758 3.960 0.047 0.000 0.217 307 G C 1.705 176.581 174.900 -0.040 0.000 1.183 307 G CA 0.699 45.791 45.100 -0.014 0.000 0.776 307 G HN 0.273 nan 8.290 nan 0.000 0.552 308 L N 0.792 121.974 121.223 -0.069 0.000 2.083 308 L HA -0.060 4.308 4.340 0.047 0.000 0.209 308 L C 3.374 180.201 176.870 -0.070 0.000 1.083 308 L CA 1.037 55.826 54.840 -0.084 0.000 0.752 308 L CB -0.389 41.627 42.059 -0.072 0.000 0.899 308 L HN 0.299 nan 8.230 nan 0.000 0.433 309 A N -0.222 122.581 122.820 -0.027 0.000 2.070 309 A HA -0.191 4.157 4.320 0.047 0.000 0.220 309 A C 2.487 180.062 177.584 -0.015 0.000 1.159 309 A CA 1.822 53.856 52.037 -0.005 0.000 0.656 309 A CB -0.533 18.518 19.000 0.085 0.000 0.800 309 A HN 0.529 nan 8.150 nan 0.000 0.453 310 S N -0.547 115.149 115.700 -0.007 0.000 2.478 310 S HA 0.194 4.692 4.470 0.047 0.000 0.222 310 S C 0.639 175.200 174.600 -0.065 0.000 1.008 310 S CA -0.299 57.904 58.200 0.004 0.000 0.928 310 S CB -0.635 62.589 63.200 0.040 0.000 0.781 310 S HN 0.376 nan 8.310 nan 0.000 0.518 311 L N 2.579 123.705 121.223 -0.161 0.000 2.615 311 L HA 0.300 4.668 4.340 0.047 0.000 0.271 311 L C 1.567 178.120 176.870 -0.529 0.000 1.183 311 L CA 0.596 55.198 54.840 -0.396 0.000 0.933 311 L CB -0.613 41.107 42.059 -0.565 0.000 1.199 311 L HN 0.555 nan 8.230 nan 0.000 0.487 312 G N 2.214 110.813 108.800 -0.336 0.000 2.168 312 G HA2 -0.272 3.716 3.960 0.047 0.000 0.257 312 G HA3 -0.272 3.716 3.960 0.047 0.000 0.257 312 G C 0.410 175.334 174.900 0.041 0.000 0.997 312 G CA 0.372 45.497 45.100 0.041 0.000 0.708 312 G HN 0.567 nan 8.290 nan 0.000 0.520 313 T N 1.955 116.493 114.554 -0.027 0.000 2.913 313 T HA 0.482 4.859 4.350 0.047 0.000 0.297 313 T C -1.904 172.844 174.700 0.080 0.000 1.029 313 T CA -0.549 61.539 62.100 -0.020 0.000 1.104 313 T CB 1.505 70.372 68.868 -0.003 0.000 0.964 313 T HN 0.071 nan 8.240 nan 0.000 0.532 314 P HA 0.162 nan 4.420 nan 0.000 0.271 314 P C 0.560 177.976 177.300 0.194 0.000 1.218 314 P CA -0.353 62.847 63.100 0.166 0.000 0.780 314 P CB 0.505 32.326 31.700 0.203 0.000 0.901 315 D N 2.001 122.489 120.400 0.147 0.000 2.133 315 D HA -0.221 4.446 4.640 0.047 0.000 0.192 315 D C 1.662 178.023 176.300 0.102 0.000 1.001 315 D CA 1.489 55.559 54.000 0.117 0.000 0.844 315 D CB -0.228 40.626 40.800 0.089 0.000 0.944 315 D HN 0.588 nan 8.370 nan 0.000 0.447 316 E N 0.195 120.445 120.200 0.083 0.000 2.209 316 E HA -0.219 4.159 4.350 0.047 0.000 0.196 316 E C 1.852 178.387 176.600 -0.109 0.000 0.993 316 E CA 0.998 57.383 56.400 -0.026 0.000 0.819 316 E CB -0.773 28.877 29.700 -0.083 0.000 0.745 316 E HN 0.484 nan 8.360 nan 0.000 0.477 317 Y N 0.467 120.816 120.300 0.082 0.000 2.448 317 Y HA 0.073 4.651 4.550 0.046 0.000 0.289 317 Y C 2.407 178.389 175.900 0.137 0.000 1.114 317 Y CA 0.134 58.303 58.100 0.115 0.000 1.235 317 Y CB 0.151 38.653 38.460 0.070 0.000 1.045 317 Y HN -0.048 nan 8.280 nan 0.000 0.554 318 I N 0.212 120.915 120.570 0.223 0.000 2.226 318 I HA -0.252 3.946 4.170 0.047 0.000 0.245 318 I C 2.410 178.615 176.117 0.147 0.000 1.100 318 I CA 1.487 62.888 61.300 0.168 0.000 1.374 318 I CB -0.797 37.278 38.000 0.125 0.000 1.057 318 I HN 0.297 nan 8.210 nan 0.000 0.413 319 E N 1.364 121.632 120.200 0.113 0.000 2.110 319 E HA -0.218 4.160 4.350 0.047 0.000 0.193 319 E C 2.106 178.782 176.600 0.128 0.000 0.988 319 E CA 1.220 57.678 56.400 0.097 0.000 0.804 319 E CB 0.107 29.837 29.700 0.049 0.000 0.745 319 E HN 0.456 nan 8.360 nan 0.000 0.458 320 K N -0.057 120.422 120.400 0.131 0.000 2.097 320 K HA -0.031 4.317 4.320 0.047 0.000 0.205 320 K C 2.356 179.054 176.600 0.164 0.000 1.050 320 K CA 0.776 57.157 56.287 0.156 0.000 0.938 320 K CB -0.052 32.587 32.500 0.231 0.000 0.718 320 K HN 0.119 nan 8.250 nan 0.000 0.442 321 L N 0.311 121.662 121.223 0.213 0.000 2.141 321 L HA -0.120 4.248 4.340 0.047 0.000 0.209 321 L C 2.515 179.521 176.870 0.226 0.000 1.094 321 L CA 0.838 55.796 54.840 0.197 0.000 0.763 321 L CB -0.504 41.685 42.059 0.217 0.000 0.908 321 L HN 0.189 nan 8.230 nan 0.000 0.437 322 A N -0.279 122.670 122.820 0.216 0.000 1.902 322 A HA -0.188 4.160 4.320 0.047 0.000 0.217 322 A C 2.375 180.172 177.584 0.355 0.000 1.181 322 A CA 2.292 54.478 52.037 0.248 0.000 0.623 322 A CB -0.851 18.259 19.000 0.184 0.000 0.818 322 A HN 0.351 nan 8.150 nan 0.000 0.443 323 T N 0.295 115.041 114.554 0.319 0.000 2.746 323 T HA -0.083 4.295 4.350 0.047 0.000 0.267 323 T C 1.780 176.736 174.700 0.428 0.000 1.039 323 T CA 1.515 63.844 62.100 0.383 0.000 1.142 323 T CB -0.403 68.691 68.868 0.377 0.000 0.866 323 T HN 0.423 nan 8.240 nan 0.000 0.444 324 I N -0.015 120.739 120.570 0.306 0.000 2.226 324 I HA -0.184 4.013 4.170 0.047 0.000 0.245 324 I C 2.231 178.584 176.117 0.393 0.000 1.100 324 I CA 1.418 62.878 61.300 0.267 0.000 1.374 324 I CB -0.380 37.663 38.000 0.071 0.000 1.057 324 I HN 0.230 nan 8.210 nan 0.000 0.413 325 Y N 0.830 121.290 120.300 0.267 0.000 2.165 325 Y HA -0.325 4.252 4.550 0.046 0.000 0.286 325 Y C 2.406 178.484 175.900 0.297 0.000 1.155 325 Y CA 1.643 59.916 58.100 0.289 0.000 1.164 325 Y CB -0.457 38.181 38.460 0.297 0.000 0.978 325 Y HN 0.299 nan 8.280 nan 0.000 0.513 326 W N 0.198 121.657 121.300 0.265 0.000 2.338 326 W HA -0.289 4.398 4.660 0.045 0.000 0.304 326 W C 0.894 177.360 176.519 -0.088 0.000 1.212 326 W CA 1.817 59.141 57.345 -0.035 0.000 1.264 326 W CB -0.745 28.331 29.460 -0.640 0.000 1.142 326 W HN 0.166 nan 8.180 nan 0.000 0.512 327 F N 0.926 121.033 119.950 0.260 0.000 2.811 327 F HA -0.033 4.523 4.527 0.048 0.000 0.301 327 F C 2.117 178.015 175.800 0.163 0.000 1.151 327 F CA 1.591 59.734 58.000 0.239 0.000 1.412 327 F CB -0.454 38.767 39.000 0.369 0.000 1.113 327 F HN -0.170 nan 8.300 nan 0.000 0.579 328 T N -5.365 109.336 114.554 0.244 0.000 3.426 328 T HA 0.073 4.451 4.350 0.047 0.000 0.195 328 T C 1.755 176.461 174.700 0.011 0.000 0.963 328 T CA 0.589 62.842 62.100 0.255 0.000 1.154 328 T CB -0.715 68.489 68.868 0.559 0.000 1.377 328 T HN -0.192 nan 8.240 nan 0.000 0.342 329 V N 2.474 122.407 119.914 0.033 0.000 2.380 329 V HA -0.131 4.017 4.120 0.047 0.000 0.251 329 V C 2.872 178.728 176.094 -0.397 0.000 1.063 329 V CA 2.177 64.387 62.300 -0.150 0.000 1.055 329 V CB -0.737 30.691 31.823 -0.659 0.000 0.657 329 V HN 0.499 nan 8.190 nan 0.000 0.455 330 E N -1.189 118.722 120.200 -0.482 0.000 2.075 330 E HA 0.072 4.450 4.350 0.047 0.000 0.190 330 E C 1.129 177.078 176.600 -1.084 0.000 0.969 330 E CA 0.955 56.958 56.400 -0.663 0.000 0.815 330 E CB 0.134 29.520 29.700 -0.523 0.000 0.776 330 E HN 0.664 nan 8.360 nan 0.000 0.457 331 F N 0.074 119.667 119.950 -0.595 0.000 2.810 331 F HA 0.346 4.900 4.527 0.046 0.000 0.353 331 F C 0.817 176.450 175.800 -0.278 0.000 1.227 331 F CA -0.510 57.235 58.000 -0.425 0.000 1.210 331 F CB 1.035 39.783 39.000 -0.418 0.000 1.039 331 F HN -0.168 nan 8.300 nan 0.000 0.509 332 G N 0.914 109.428 108.800 -0.476 0.000 2.503 332 G HA2 0.481 4.469 3.960 0.047 0.000 0.257 332 G HA3 0.481 4.469 3.960 0.047 0.000 0.257 332 G C -1.008 173.517 174.900 -0.625 0.000 1.214 332 G CA -0.114 44.624 45.100 -0.604 0.000 0.839 332 G HN 0.004 nan 8.290 nan 0.000 0.559 333 L N 0.620 121.791 121.223 -0.086 0.000 2.346 333 L HA 0.555 4.923 4.340 0.047 0.000 0.274 333 L C 0.552 177.617 176.870 0.325 0.000 1.007 333 L CA -1.001 53.860 54.840 0.035 0.000 0.818 333 L CB 1.552 43.583 42.059 -0.047 0.000 1.284 333 L HN 0.826 nan 8.230 nan 0.000 0.424 334 C N 0.849 120.307 119.300 0.264 0.000 2.454 334 C HA 0.731 5.219 4.460 0.047 0.000 0.336 334 C C -0.040 174.928 174.990 -0.037 0.000 1.189 334 C CA -1.409 57.654 59.018 0.075 0.000 1.877 334 C CB 1.315 28.983 27.740 -0.120 0.000 2.348 334 C HN 0.854 nan 8.230 nan 0.000 0.508 335 K N 1.359 121.701 120.400 -0.096 0.000 2.227 335 K HA 0.360 4.708 4.320 0.047 0.000 0.280 335 K C -0.517 176.005 176.600 -0.130 0.000 1.041 335 K CA 0.175 56.405 56.287 -0.094 0.000 0.905 335 K CB 0.650 33.100 32.500 -0.084 0.000 1.068 335 K HN 0.869 nan 8.250 nan 0.000 0.470 336 Q N 3.623 123.358 119.800 -0.109 0.000 2.464 336 Q HA 0.286 4.654 4.340 0.047 0.000 0.256 336 Q C 0.099 176.035 176.000 -0.105 0.000 1.020 336 Q CA 0.073 55.807 55.803 -0.116 0.000 0.716 336 Q CB 1.155 29.838 28.738 -0.092 0.000 1.230 336 Q HN 0.932 nan 8.270 nan 0.000 0.494 337 G N 3.297 112.030 108.800 -0.111 0.000 2.583 337 G HA2 -0.351 3.637 3.960 0.047 0.000 0.292 337 G HA3 -0.351 3.637 3.960 0.047 0.000 0.292 337 G C 0.198 175.049 174.900 -0.081 0.000 1.203 337 G CA 0.399 45.441 45.100 -0.096 0.000 0.987 337 G HN 0.730 nan 8.290 nan 0.000 0.554 338 D N 0.828 121.184 120.400 -0.073 0.000 2.340 338 D HA 0.268 4.936 4.640 0.047 0.000 0.220 338 D C 1.293 177.553 176.300 -0.068 0.000 1.039 338 D CA 1.086 55.048 54.000 -0.064 0.000 0.866 338 D CB 0.531 41.296 40.800 -0.057 0.000 0.913 338 D HN 0.353 nan 8.370 nan 0.000 0.523 339 S N -0.252 115.402 115.700 -0.076 0.000 2.758 339 S HA 0.641 5.139 4.470 0.047 0.000 0.292 339 S C -0.368 174.181 174.600 -0.085 0.000 1.131 339 S CA -0.593 57.557 58.200 -0.083 0.000 0.997 339 S CB 1.019 64.165 63.200 -0.090 0.000 1.111 339 S HN -0.067 nan 8.310 nan 0.000 0.552 340 I N 1.738 122.250 120.570 -0.096 0.000 2.582 340 I HA 0.536 4.733 4.170 0.047 0.000 0.292 340 I C -0.657 175.392 176.117 -0.113 0.000 1.066 340 I CA -0.849 60.395 61.300 -0.093 0.000 1.053 340 I CB 2.045 39.992 38.000 -0.089 0.000 1.241 340 I HN 0.456 nan 8.210 nan 0.000 0.421 341 K N 3.184 123.533 120.400 -0.086 0.000 2.495 341 K HA 0.794 5.142 4.320 0.047 0.000 0.268 341 K C -1.108 175.454 176.600 -0.063 0.000 1.008 341 K CA -0.870 55.362 56.287 -0.093 0.000 0.882 341 K CB 2.198 34.662 32.500 -0.062 0.000 1.443 341 K HN 0.617 nan 8.250 nan 0.000 0.447 342 A N 0.719 123.478 122.820 -0.102 0.000 2.306 342 A HA 0.562 4.910 4.320 0.047 0.000 0.314 342 A C -0.302 177.251 177.584 -0.053 0.000 1.164 342 A CA -0.236 51.712 52.037 -0.147 0.000 0.822 342 A CB 0.028 18.880 19.000 -0.246 0.000 1.130 342 A HN 0.849 nan 8.150 nan 0.000 0.496 343 Y N 0.522 120.742 120.300 -0.133 0.000 2.476 343 Y HA 0.460 5.038 4.550 0.047 0.000 0.261 343 Y C 0.890 176.646 175.900 -0.239 0.000 1.077 343 Y CA -0.325 57.707 58.100 -0.113 0.000 1.240 343 Y CB -0.454 38.097 38.460 0.150 0.000 1.317 343 Y HN 0.651 nan 8.280 nan 0.000 0.540 344 G N 1.472 109.852 108.800 -0.701 0.000 2.313 344 G HA2 0.338 4.326 3.960 0.047 0.000 0.250 344 G HA3 0.338 4.326 3.960 0.047 0.000 0.250 344 G C 0.905 175.412 174.900 -0.656 0.000 1.281 344 G CA 0.173 44.837 45.100 -0.726 0.000 0.917 344 G HN 0.648 nan 8.290 nan 0.000 0.501 345 A N 2.702 125.099 122.820 -0.704 0.000 1.933 345 A HA 0.028 4.376 4.320 0.047 0.000 0.218 345 A C 2.617 179.823 177.584 -0.629 0.000 1.175 345 A CA 2.135 53.704 52.037 -0.780 0.000 0.628 345 A CB -0.630 17.494 19.000 -1.460 0.000 0.814 345 A HN 0.971 nan 8.150 nan 0.000 0.444 346 G N -0.495 107.818 108.800 -0.812 0.000 2.448 346 G HA2 -0.094 3.894 3.960 0.047 0.000 0.219 346 G HA3 -0.094 3.894 3.960 0.047 0.000 0.219 346 G C 1.512 176.004 174.900 -0.680 0.000 1.127 346 G CA 0.969 45.551 45.100 -0.864 0.000 0.766 346 G HN 0.443 nan 8.290 nan 0.000 0.552 347 L N -0.367 120.418 121.223 -0.730 0.000 2.095 347 L HA 0.171 4.539 4.340 0.047 0.000 0.204 347 L C 2.669 179.374 176.870 -0.275 0.000 1.080 347 L CA 0.324 54.942 54.840 -0.370 0.000 0.759 347 L CB -0.254 41.583 42.059 -0.370 0.000 0.914 347 L HN 0.140 nan 8.230 nan 0.000 0.439 348 L N -0.405 120.628 121.223 -0.318 0.000 2.456 348 L HA -0.105 4.263 4.340 0.047 0.000 0.224 348 L C 2.014 178.841 176.870 -0.072 0.000 1.148 348 L CA 0.959 55.663 54.840 -0.227 0.000 0.825 348 L CB -0.312 41.529 42.059 -0.365 0.000 0.937 348 L HN 0.336 nan 8.230 nan 0.000 0.450 349 S N -3.330 112.319 115.700 -0.085 0.000 2.593 349 S HA 0.122 4.620 4.470 0.047 0.000 0.236 349 S C 0.557 175.180 174.600 0.038 0.000 0.991 349 S CA -0.496 57.719 58.200 0.026 0.000 0.963 349 S CB 0.486 63.768 63.200 0.136 0.000 0.865 349 S HN 0.120 nan 8.310 nan 0.000 0.488 350 S N 0.726 116.424 115.700 -0.002 0.000 2.653 350 S HA 0.446 4.944 4.470 0.047 0.000 0.272 350 S C 0.182 174.793 174.600 0.020 0.000 1.221 350 S CA -0.815 57.418 58.200 0.054 0.000 1.149 350 S CB -0.155 63.098 63.200 0.087 0.000 1.029 350 S HN 0.365 nan 8.310 nan 0.000 0.481 351 F N 4.896 124.792 119.950 -0.089 0.000 2.087 351 F HA -0.071 4.485 4.527 0.048 0.000 0.299 351 F C 2.026 177.757 175.800 -0.114 0.000 1.100 351 F CA 2.649 60.563 58.000 -0.143 0.000 1.226 351 F CB -0.561 38.367 39.000 -0.119 0.000 0.983 351 F HN 0.669 nan 8.300 nan 0.000 0.479 352 G N -1.031 107.878 108.800 0.182 0.000 2.414 352 G HA2 -0.273 3.715 3.960 0.047 0.000 0.215 352 G HA3 -0.273 3.715 3.960 0.047 0.000 0.215 352 G C 1.524 176.240 174.900 -0.307 0.000 1.188 352 G CA 0.738 45.928 45.100 0.149 0.000 0.783 352 G HN 0.457 nan 8.290 nan 0.000 0.537 353 E N -0.464 119.420 120.200 -0.526 0.000 2.204 353 E HA -0.048 4.330 4.350 0.047 0.000 0.194 353 E C 2.356 178.751 176.600 -0.341 0.000 0.989 353 E CA 0.236 56.134 56.400 -0.836 0.000 0.824 353 E CB -0.084 29.340 29.700 -0.459 0.000 0.756 353 E HN 0.312 nan 8.360 nan 0.000 0.477 354 L N 1.047 122.088 121.223 -0.303 0.000 2.056 354 L HA -0.201 4.167 4.340 0.047 0.000 0.207 354 L C 1.987 178.687 176.870 -0.284 0.000 1.078 354 L CA 1.778 56.439 54.840 -0.299 0.000 0.749 354 L CB -0.248 41.593 42.059 -0.364 0.000 0.901 354 L HN 0.104 nan 8.230 nan 0.000 0.433 355 Q N -1.962 117.600 119.800 -0.397 0.000 2.123 355 Q HA -0.226 4.142 4.340 0.047 0.000 0.199 355 Q C 2.140 178.093 176.000 -0.078 0.000 0.966 355 Q CA 1.825 57.454 55.803 -0.290 0.000 0.845 355 Q CB -0.398 28.114 28.738 -0.376 0.000 0.907 355 Q HN 0.682 nan 8.270 nan 0.000 0.439 356 Y N 1.109 121.258 120.300 -0.252 0.000 2.200 356 Y HA -0.279 4.299 4.550 0.047 0.000 0.290 356 Y C 2.526 178.370 175.900 -0.093 0.000 1.137 356 Y CA 1.517 59.519 58.100 -0.163 0.000 1.163 356 Y CB -0.598 37.668 38.460 -0.323 0.000 0.988 356 Y HN 0.361 nan 8.280 nan 0.000 0.518 357 C N 0.432 119.636 119.300 -0.160 0.000 2.409 357 C HA -0.088 4.400 4.460 0.047 0.000 0.284 357 C C 1.950 176.728 174.990 -0.353 0.000 1.354 357 C CA 0.771 59.579 59.018 -0.350 0.000 1.787 357 C CB -1.773 25.588 27.740 -0.631 0.000 1.900 357 C HN 0.610 nan 8.230 nan 0.000 0.520 358 L N 2.106 123.186 121.223 -0.239 0.000 2.700 358 L HA 0.194 4.562 4.340 0.047 0.000 0.234 358 L C 1.361 178.126 176.870 -0.176 0.000 1.156 358 L CA 0.083 54.800 54.840 -0.205 0.000 0.946 358 L CB -0.353 41.580 42.059 -0.211 0.000 1.216 358 L HN 0.538 nan 8.230 nan 0.000 0.493 359 S N -1.062 114.517 115.700 -0.202 0.000 2.666 359 S HA 0.125 4.623 4.470 0.047 0.000 0.279 359 S C 0.973 175.480 174.600 -0.155 0.000 1.149 359 S CA -0.484 57.627 58.200 -0.149 0.000 1.020 359 S CB 0.831 63.962 63.200 -0.116 0.000 1.127 359 S HN 0.363 nan 8.310 nan 0.000 0.537 360 E N -0.103 120.035 120.200 -0.103 0.000 2.478 360 E HA 0.077 4.455 4.350 0.047 0.000 0.194 360 E C 1.342 177.895 176.600 -0.079 0.000 1.045 360 E CA 0.107 56.459 56.400 -0.080 0.000 0.868 360 E CB -0.201 29.473 29.700 -0.045 0.000 0.885 360 E HN 0.571 nan 8.360 nan 0.000 0.505 361 K N 1.421 121.753 120.400 -0.115 0.000 2.007 361 K HA 0.059 4.407 4.320 0.047 0.000 0.206 361 K C -1.178 175.381 176.600 -0.068 0.000 1.047 361 K CA 0.525 56.778 56.287 -0.056 0.000 0.937 361 K CB -1.096 31.443 32.500 0.065 0.000 0.718 361 K HN 0.289 nan 8.250 nan 0.000 0.438 362 P HA -0.020 nan 4.420 nan 0.000 0.272 362 P C -1.101 176.183 177.300 -0.028 0.000 1.240 362 P CA 0.111 63.171 63.100 -0.067 0.000 0.791 362 P CB 0.670 32.350 31.700 -0.033 0.000 0.978 363 K N 1.450 121.834 120.400 -0.026 0.000 2.183 363 K HA 0.394 4.742 4.320 0.047 0.000 0.274 363 K C -1.087 175.483 176.600 -0.050 0.000 1.009 363 K CA -0.682 55.580 56.287 -0.042 0.000 0.888 363 K CB 0.382 32.848 32.500 -0.056 0.000 1.078 363 K HN 0.244 nan 8.250 nan 0.000 0.459 364 L N 5.110 126.309 121.223 -0.040 0.000 2.329 364 L HA 0.532 4.900 4.340 0.047 0.000 0.279 364 L C -0.643 176.180 176.870 -0.078 0.000 1.014 364 L CA -0.433 54.383 54.840 -0.041 0.000 0.814 364 L CB 1.546 43.604 42.059 -0.003 0.000 1.257 364 L HN 0.598 nan 8.230 nan 0.000 0.424 365 L N 4.144 125.291 121.223 -0.127 0.000 2.371 365 L HA 0.643 5.011 4.340 0.047 0.000 0.262 365 L C -2.376 174.533 176.870 0.064 0.000 1.006 365 L CA -1.783 53.018 54.840 -0.066 0.000 0.818 365 L CB 2.873 44.847 42.059 -0.141 0.000 1.354 365 L HN 0.399 nan 8.230 nan 0.000 0.415 366 P HA 0.066 nan 4.420 nan 0.000 0.275 366 P C -0.589 176.850 177.300 0.232 0.000 1.227 366 P CA -0.527 62.654 63.100 0.136 0.000 0.781 366 P CB 1.263 33.008 31.700 0.075 0.000 0.906 367 L N 2.645 123.987 121.223 0.198 0.000 2.584 367 L HA 0.030 4.398 4.340 0.047 0.000 0.272 367 L C 0.434 177.317 176.870 0.022 0.000 1.195 367 L CA 1.059 55.967 54.840 0.113 0.000 0.920 367 L CB -0.849 41.262 42.059 0.086 0.000 1.173 367 L HN 0.499 nan 8.230 nan 0.000 0.489 368 E N 4.206 124.355 120.200 -0.085 0.000 2.528 368 E HA 0.135 4.513 4.350 0.047 0.000 0.277 368 E C 0.264 176.790 176.600 -0.124 0.000 0.980 368 E CA -0.633 55.738 56.400 -0.048 0.000 0.796 368 E CB 0.735 30.442 29.700 0.012 0.000 1.427 368 E HN 0.606 nan 8.360 nan 0.000 0.394 369 L N 3.012 124.184 121.223 -0.084 0.000 2.051 369 L HA -0.212 4.156 4.340 0.047 0.000 0.214 369 L C 2.076 178.900 176.870 -0.077 0.000 1.076 369 L CA 1.661 56.411 54.840 -0.150 0.000 0.758 369 L CB -0.413 41.566 42.059 -0.133 0.000 0.890 369 L HN 0.620 nan 8.230 nan 0.000 0.433 370 E N -0.363 119.892 120.200 0.092 0.000 2.153 370 E HA -0.193 4.185 4.350 0.047 0.000 0.194 370 E C 2.168 178.804 176.600 0.060 0.000 0.988 370 E CA 1.016 57.511 56.400 0.159 0.000 0.811 370 E CB -0.016 29.774 29.700 0.151 0.000 0.746 370 E HN 0.548 nan 8.360 nan 0.000 0.466 371 K N -0.356 120.036 120.400 -0.013 0.000 2.099 371 K HA 0.055 4.403 4.320 0.047 0.000 0.203 371 K C 2.302 178.821 176.600 -0.136 0.000 1.047 371 K CA 0.980 57.251 56.287 -0.026 0.000 0.963 371 K CB -0.099 32.410 32.500 0.015 0.000 0.759 371 K HN -0.060 nan 8.250 nan 0.000 0.451 372 T N 1.651 115.968 114.554 -0.395 0.000 2.665 372 T HA -0.209 4.169 4.350 0.047 0.000 0.268 372 T C 1.989 176.551 174.700 -0.230 0.000 1.035 372 T CA 1.658 63.325 62.100 -0.721 0.000 1.151 372 T CB -0.351 67.935 68.868 -0.969 0.000 0.862 372 T HN 0.332 nan 8.240 nan 0.000 0.438 373 A N 1.260 123.983 122.820 -0.161 0.000 2.076 373 A HA -0.006 4.342 4.320 0.047 0.000 0.220 373 A C 2.100 179.731 177.584 0.079 0.000 1.160 373 A CA 1.385 53.392 52.037 -0.051 0.000 0.653 373 A CB -0.814 18.075 19.000 -0.185 0.000 0.801 373 A HN 0.797 nan 8.150 nan 0.000 0.455 374 I N -3.920 116.696 120.570 0.076 0.000 4.154 374 I HA 0.276 4.474 4.170 0.047 0.000 0.334 374 I C 0.410 176.608 176.117 0.135 0.000 1.371 374 I CA -0.404 60.956 61.300 0.100 0.000 1.110 374 I CB -0.022 38.021 38.000 0.071 0.000 1.085 374 I HN 0.104 nan 8.210 nan 0.000 0.398 375 Q N 3.382 123.288 119.800 0.178 0.000 2.286 375 Q HA 0.219 4.587 4.340 0.047 0.000 0.267 375 Q C -0.318 175.928 176.000 0.410 0.000 1.028 375 Q CA 0.312 56.260 55.803 0.242 0.000 0.901 375 Q CB 0.450 29.286 28.738 0.164 0.000 1.183 375 Q HN 0.366 nan 8.270 nan 0.000 0.392 376 N N 2.727 121.585 118.700 0.263 0.000 2.399 376 N HA 0.254 5.022 4.740 0.047 0.000 0.250 376 N C -0.848 174.857 175.510 0.324 0.000 1.272 376 N CA 0.280 53.437 53.050 0.178 0.000 0.928 376 N CB 0.472 38.978 38.487 0.033 0.000 1.158 376 N HN 0.668 nan 8.380 nan 0.000 0.463 377 Y N -3.394 116.884 120.300 -0.036 0.000 2.702 377 Y HA 0.478 5.055 4.550 0.046 0.000 0.336 377 Y C -1.019 174.735 175.900 -0.243 0.000 1.203 377 Y CA -1.264 56.764 58.100 -0.121 0.000 1.072 377 Y CB 0.550 38.825 38.460 -0.309 0.000 1.327 377 Y HN 0.455 nan 8.280 nan 0.000 0.456 378 T N -1.453 113.055 114.554 -0.076 0.000 2.893 378 T HA 0.476 4.854 4.350 0.047 0.000 0.291 378 T C -0.659 174.035 174.700 -0.010 0.000 1.028 378 T CA -0.476 61.530 62.100 -0.156 0.000 0.995 378 T CB 1.728 70.543 68.868 -0.089 0.000 1.051 378 T HN 1.243 nan 8.240 nan 0.000 0.470 379 V N 1.844 121.744 119.914 -0.022 0.000 3.514 379 V HA 0.146 4.294 4.120 0.047 0.000 0.301 379 V C 1.300 177.492 176.094 0.162 0.000 1.346 379 V CA 0.866 63.269 62.300 0.172 0.000 1.156 379 V CB -1.105 30.844 31.823 0.211 0.000 1.029 379 V HN 1.121 nan 8.190 nan 0.000 0.428 380 T N 0.380 114.981 114.554 0.079 0.000 3.044 380 T HA 0.218 4.596 4.350 0.047 0.000 0.255 380 T C 0.451 175.180 174.700 0.049 0.000 1.073 380 T CA 0.420 62.561 62.100 0.069 0.000 1.125 380 T CB 0.428 69.307 68.868 0.019 0.000 0.908 380 T HN 0.555 nan 8.240 nan 0.000 0.480 381 E N -0.290 119.928 120.200 0.030 0.000 2.428 381 E HA 0.550 4.928 4.350 0.047 0.000 0.259 381 E C -0.976 175.669 176.600 0.076 0.000 0.930 381 E CA -1.021 55.356 56.400 -0.038 0.000 0.823 381 E CB 0.465 30.104 29.700 -0.102 0.000 1.403 381 E HN -0.061 nan 8.360 nan 0.000 0.415 382 F N 1.687 121.553 119.950 -0.141 0.000 2.553 382 F HA 0.064 4.618 4.527 0.045 0.000 0.356 382 F C 1.010 176.720 175.800 -0.151 0.000 1.142 382 F CA -0.307 57.559 58.000 -0.223 0.000 1.322 382 F CB 0.069 38.634 39.000 -0.725 0.000 1.126 382 F HN 0.111 nan 8.300 nan 0.000 0.599 383 Q N 4.344 124.193 119.800 0.082 0.000 2.337 383 Q HA 0.110 4.478 4.340 0.047 0.000 0.270 383 Q C -1.548 174.402 176.000 -0.084 0.000 1.002 383 Q CA -1.443 54.294 55.803 -0.110 0.000 0.888 383 Q CB 0.451 28.932 28.738 -0.428 0.000 1.222 383 Q HN 0.275 nan 8.270 nan 0.000 0.400 384 P HA 0.017 nan 4.420 nan 0.000 0.230 384 P C -0.211 177.025 177.300 -0.106 0.000 1.168 384 P CA 0.398 63.509 63.100 0.019 0.000 0.793 384 P CB 0.464 32.181 31.700 0.028 0.000 0.851 385 L N -1.172 119.907 121.223 -0.240 0.000 2.422 385 L HA 0.571 4.939 4.340 0.047 0.000 0.264 385 L C -1.686 174.933 176.870 -0.420 0.000 0.984 385 L CA -1.325 53.341 54.840 -0.290 0.000 0.819 385 L CB 1.292 43.228 42.059 -0.205 0.000 1.330 385 L HN -0.248 nan 8.230 nan 0.000 0.410 386 Y N 2.992 123.224 120.300 -0.113 0.000 2.512 386 Y HA 0.614 5.191 4.550 0.046 0.000 0.348 386 Y C -1.157 174.580 175.900 -0.272 0.000 0.990 386 Y CA -0.565 57.510 58.100 -0.041 0.000 1.033 386 Y CB 1.982 40.455 38.460 0.021 0.000 1.259 386 Y HN 0.443 nan 8.280 nan 0.000 0.461 387 Y N 0.677 121.126 120.300 0.247 0.000 2.360 387 Y HA 0.569 5.147 4.550 0.046 0.000 0.337 387 Y C -0.357 175.630 175.900 0.145 0.000 1.039 387 Y CA -1.127 57.041 58.100 0.114 0.000 1.109 387 Y CB 1.430 39.915 38.460 0.042 0.000 1.201 387 Y HN 0.219 nan 8.280 nan 0.000 0.458 388 V N 3.761 123.811 119.914 0.227 0.000 2.383 388 V HA 0.594 4.742 4.120 0.047 0.000 0.275 388 V C 0.152 176.336 176.094 0.150 0.000 1.036 388 V CA -0.966 61.431 62.300 0.162 0.000 0.889 388 V CB 0.752 32.621 31.823 0.077 0.000 0.985 388 V HN 0.887 nan 8.190 nan 0.000 0.459 389 A N 3.785 126.704 122.820 0.166 0.000 2.331 389 A HA 0.491 4.839 4.320 0.047 0.000 0.283 389 A C 1.105 178.654 177.584 -0.058 0.000 1.142 389 A CA -0.408 51.660 52.037 0.052 0.000 0.812 389 A CB 0.426 19.440 19.000 0.023 0.000 1.074 389 A HN 0.815 nan 8.150 nan 0.000 0.497 390 E N 0.779 120.934 120.200 -0.075 0.000 2.110 390 E HA -0.064 4.314 4.350 0.047 0.000 0.193 390 E C 0.703 177.189 176.600 -0.189 0.000 0.988 390 E CA 1.643 57.981 56.400 -0.102 0.000 0.804 390 E CB -0.132 29.525 29.700 -0.072 0.000 0.745 390 E HN 0.904 nan 8.360 nan 0.000 0.458 391 S N -2.303 113.247 115.700 -0.250 0.000 2.645 391 S HA 0.202 4.700 4.470 0.047 0.000 0.268 391 S C 0.164 174.556 174.600 -0.347 0.000 1.110 391 S CA -0.713 57.249 58.200 -0.397 0.000 0.823 391 S CB -0.342 62.706 63.200 -0.252 0.000 1.091 391 S HN -0.124 nan 8.310 nan 0.000 0.466 392 F N 1.861 121.656 119.950 -0.259 0.000 2.186 392 F HA 0.104 4.660 4.527 0.047 0.000 0.299 392 F C 2.420 178.112 175.800 -0.180 0.000 1.090 392 F CA 0.972 58.781 58.000 -0.318 0.000 1.307 392 F CB -1.293 37.620 39.000 -0.145 0.000 1.019 392 F HN 0.554 nan 8.300 nan 0.000 0.489 393 N N 0.486 119.230 118.700 0.074 0.000 2.084 393 N HA -0.213 4.555 4.740 0.047 0.000 0.190 393 N C 1.662 177.193 175.510 0.035 0.000 1.030 393 N CA 1.734 54.824 53.050 0.068 0.000 0.849 393 N CB -0.719 37.791 38.487 0.038 0.000 1.012 393 N HN 0.337 nan 8.380 nan 0.000 0.423 394 D N 0.274 120.662 120.400 -0.020 0.000 2.117 394 D HA -0.012 4.656 4.640 0.047 0.000 0.197 394 D C 1.802 178.094 176.300 -0.014 0.000 0.987 394 D CA 1.298 55.287 54.000 -0.019 0.000 0.829 394 D CB -0.036 40.736 40.800 -0.046 0.000 0.961 394 D HN 0.242 nan 8.370 nan 0.000 0.460 395 A N 0.499 123.257 122.820 -0.104 0.000 1.933 395 A HA -0.195 4.153 4.320 0.047 0.000 0.218 395 A C 2.101 179.759 177.584 0.123 0.000 1.175 395 A CA 1.676 53.620 52.037 -0.154 0.000 0.628 395 A CB -0.664 17.912 19.000 -0.708 0.000 0.814 395 A HN 0.243 nan 8.150 nan 0.000 0.444 396 K N -0.530 119.997 120.400 0.212 0.000 2.032 396 K HA -0.205 4.143 4.320 0.047 0.000 0.209 396 K C 1.883 178.615 176.600 0.220 0.000 1.048 396 K CA 1.608 58.130 56.287 0.392 0.000 0.927 396 K CB -0.143 32.529 32.500 0.286 0.000 0.712 396 K HN 0.346 nan 8.250 nan 0.000 0.441 397 E N 1.099 121.383 120.200 0.139 0.000 2.058 397 E HA -0.184 4.194 4.350 0.047 0.000 0.194 397 E C 1.938 178.609 176.600 0.119 0.000 0.997 397 E CA 1.363 57.825 56.400 0.104 0.000 0.801 397 E CB -0.075 29.666 29.700 0.068 0.000 0.746 397 E HN 0.333 nan 8.360 nan 0.000 0.450 398 K N 0.270 120.743 120.400 0.122 0.000 2.103 398 K HA -0.102 4.246 4.320 0.047 0.000 0.207 398 K C 2.183 178.901 176.600 0.197 0.000 1.048 398 K CA 1.046 57.414 56.287 0.136 0.000 0.930 398 K CB -0.051 32.511 32.500 0.102 0.000 0.716 398 K HN -0.041 nan 8.250 nan 0.000 0.444 399 V N 0.908 120.957 119.914 0.226 0.000 2.379 399 V HA -0.206 3.942 4.120 0.047 0.000 0.245 399 V C 2.343 178.572 176.094 0.225 0.000 1.044 399 V CA 1.524 63.974 62.300 0.249 0.000 1.036 399 V CB -0.429 31.536 31.823 0.236 0.000 0.664 399 V HN 0.298 nan 8.190 nan 0.000 0.453 400 R N 0.501 121.098 120.500 0.161 0.000 2.083 400 R HA -0.202 4.166 4.340 0.047 0.000 0.237 400 R C 2.236 178.594 176.300 0.097 0.000 1.137 400 R CA 2.130 58.294 56.100 0.106 0.000 0.951 400 R CB -0.274 30.075 30.300 0.082 0.000 0.851 400 R HN 0.542 nan 8.270 nan 0.000 0.434 401 N N 0.095 118.864 118.700 0.114 0.000 2.120 401 N HA -0.198 4.570 4.740 0.047 0.000 0.188 401 N C 1.518 177.090 175.510 0.103 0.000 1.024 401 N CA 1.285 54.389 53.050 0.090 0.000 0.852 401 N CB -0.514 38.030 38.487 0.095 0.000 1.003 401 N HN 0.222 nan 8.380 nan 0.000 0.424 402 F N 1.731 121.707 119.950 0.043 0.000 2.186 402 F HA -0.038 4.517 4.527 0.047 0.000 0.299 402 F C 2.187 178.005 175.800 0.030 0.000 1.090 402 F CA 1.117 59.148 58.000 0.052 0.000 1.307 402 F CB -0.178 38.870 39.000 0.080 0.000 1.019 402 F HN 0.029 nan 8.300 nan 0.000 0.489 403 A N 0.398 123.292 122.820 0.124 0.000 1.972 403 A HA -0.077 4.271 4.320 0.047 0.000 0.219 403 A C 2.359 179.851 177.584 -0.154 0.000 1.169 403 A CA 1.513 53.546 52.037 -0.007 0.000 0.635 403 A CB -1.472 17.552 19.000 0.040 0.000 0.810 403 A HN 0.481 nan 8.150 nan 0.000 0.446 404 A N -0.280 122.469 122.820 -0.118 0.000 2.019 404 A HA -0.076 4.272 4.320 0.047 0.000 0.219 404 A C 2.282 179.745 177.584 -0.201 0.000 1.164 404 A CA 2.208 54.163 52.037 -0.135 0.000 0.644 404 A CB -1.147 17.807 19.000 -0.076 0.000 0.805 404 A HN 0.812 nan 8.150 nan 0.000 0.449 405 T N -2.239 112.147 114.554 -0.280 0.000 3.113 405 T HA 0.294 4.672 4.350 0.047 0.000 0.256 405 T C 0.546 174.988 174.700 -0.431 0.000 1.131 405 T CA -0.099 61.813 62.100 -0.313 0.000 1.074 405 T CB -0.588 68.083 68.868 -0.329 0.000 0.944 405 T HN 0.286 nan 8.240 nan 0.000 0.516 406 I N 3.890 124.152 120.570 -0.514 0.000 2.416 406 I HA 0.250 4.448 4.170 0.047 0.000 0.288 406 I C -1.927 173.839 176.117 -0.584 0.000 1.051 406 I CA -2.567 58.283 61.300 -0.750 0.000 1.375 406 I CB 0.930 38.575 38.000 -0.592 0.000 1.407 406 I HN 0.008 nan 8.210 nan 0.000 0.516 407 P HA 0.162 nan 4.420 nan 0.000 0.268 407 P C -0.763 176.338 177.300 -0.333 0.000 1.485 407 P CA 0.003 62.883 63.100 -0.367 0.000 1.102 407 P CB 0.062 31.607 31.700 -0.258 0.000 1.501 408 R N 4.444 124.715 120.500 -0.381 0.000 2.476 408 R HA 0.301 4.669 4.340 0.047 0.000 0.305 408 R C -1.765 174.279 176.300 -0.427 0.000 0.965 408 R CA -1.763 54.021 56.100 -0.526 0.000 0.867 408 R CB 2.120 31.893 30.300 -0.877 0.000 1.176 408 R HN 0.255 nan 8.270 nan 0.000 0.447 409 P HA -0.007 nan 4.420 nan 0.000 0.269 409 P C -1.019 176.375 177.300 0.157 0.000 1.461 409 P CA 0.464 63.571 63.100 0.011 0.000 0.809 409 P CB -0.223 31.553 31.700 0.126 0.000 1.503 410 F N -3.657 116.277 119.950 -0.026 0.000 2.877 410 F HA 0.677 5.232 4.527 0.046 0.000 0.319 410 F C -1.280 174.497 175.800 -0.038 0.000 1.174 410 F CA -1.450 56.540 58.000 -0.016 0.000 0.903 410 F CB 0.522 39.532 39.000 0.016 0.000 1.357 410 F HN -0.231 nan 8.300 nan 0.000 0.472 411 S N 0.496 116.360 115.700 0.272 0.000 2.600 411 S HA 0.917 5.415 4.470 0.047 0.000 0.300 411 S C -1.376 173.360 174.600 0.227 0.000 1.087 411 S CA -0.081 58.194 58.200 0.124 0.000 0.965 411 S CB 1.688 64.926 63.200 0.063 0.000 1.089 411 S HN 1.724 nan 8.310 nan 0.000 0.496 412 V N 1.226 121.205 119.914 0.109 0.000 2.876 412 V HA 0.842 4.990 4.120 0.047 0.000 0.312 412 V C -0.723 175.394 176.094 0.039 0.000 1.085 412 V CA -1.014 61.344 62.300 0.096 0.000 0.945 412 V CB 1.626 33.483 31.823 0.057 0.000 1.017 412 V HN 1.085 nan 8.190 nan 0.000 0.428 413 R N 2.372 122.895 120.500 0.039 0.000 2.584 413 R HA 0.512 4.880 4.340 0.047 0.000 0.276 413 R C -2.342 173.979 176.300 0.035 0.000 1.046 413 R CA -0.643 55.473 56.100 0.027 0.000 0.906 413 R CB 2.389 32.702 30.300 0.020 0.000 1.215 413 R HN 0.933 nan 8.270 nan 0.000 0.449 414 Y N 2.488 122.707 120.300 -0.135 0.000 2.323 414 Y HA 0.298 4.876 4.550 0.047 0.000 0.331 414 Y C -0.865 174.966 175.900 -0.115 0.000 1.092 414 Y CA -0.778 57.203 58.100 -0.198 0.000 1.150 414 Y CB 1.431 39.712 38.460 -0.300 0.000 1.200 414 Y HN 0.645 nan 8.280 nan 0.000 0.472 415 D N 8.544 128.544 120.400 -0.666 0.000 2.472 415 D HA 0.317 4.985 4.640 0.047 0.000 0.234 415 D C -2.027 173.804 176.300 -0.782 0.000 1.088 415 D CA -2.641 51.073 54.000 -0.477 0.000 0.882 415 D CB 1.515 42.192 40.800 -0.205 0.000 1.037 415 D HN 0.334 nan 8.370 nan 0.000 0.520 416 P HA -0.192 nan 4.420 nan 0.000 0.221 416 P C 0.846 177.928 177.300 -0.364 0.000 1.145 416 P CA 0.902 63.686 63.100 -0.527 0.000 0.795 416 P CB 0.092 31.603 31.700 -0.315 0.000 0.775 417 Y N 1.200 121.383 120.300 -0.195 0.000 2.242 417 Y HA -0.106 4.472 4.550 0.047 0.000 0.291 417 Y C 2.610 178.447 175.900 -0.106 0.000 1.137 417 Y CA 2.159 60.191 58.100 -0.115 0.000 1.181 417 Y CB -1.218 37.185 38.460 -0.094 0.000 0.989 417 Y HN 0.143 nan 8.280 nan 0.000 0.527 418 T N -4.354 110.198 114.554 -0.002 0.000 3.010 418 T HA 0.119 4.497 4.350 0.047 0.000 0.257 418 T C 0.500 175.172 174.700 -0.047 0.000 1.020 418 T CA 0.068 62.158 62.100 -0.016 0.000 0.938 418 T CB 0.050 68.907 68.868 -0.017 0.000 1.049 418 T HN 0.303 nan 8.240 nan 0.000 0.522 419 Q N 0.586 120.280 119.800 -0.177 0.000 2.478 419 Q HA -0.149 4.219 4.340 0.047 0.000 0.286 419 Q C -0.475 175.610 176.000 0.141 0.000 1.299 419 Q CA 0.452 56.233 55.803 -0.037 0.000 0.826 419 Q CB -1.299 27.529 28.738 0.151 0.000 1.199 419 Q HN 0.609 nan 8.270 nan 0.000 0.451 420 R N 0.104 120.566 120.500 -0.065 0.000 2.807 420 R HA 0.569 4.937 4.340 0.047 0.000 0.276 420 R C -0.395 175.919 176.300 0.023 0.000 0.979 420 R CA -1.104 55.044 56.100 0.079 0.000 0.928 420 R CB 1.366 31.678 30.300 0.019 0.000 1.191 420 R HN 0.018 nan 8.270 nan 0.000 0.471 421 I N 2.596 123.234 120.570 0.113 0.000 2.342 421 I HA 0.161 4.359 4.170 0.047 0.000 0.291 421 I C 0.155 176.305 176.117 0.056 0.000 1.010 421 I CA -0.296 61.048 61.300 0.074 0.000 1.308 421 I CB 1.402 39.471 38.000 0.115 0.000 1.400 421 I HN 0.372 nan 8.210 nan 0.000 0.488 422 E N 5.864 126.084 120.200 0.033 0.000 2.200 422 E HA 0.315 4.693 4.350 0.047 0.000 0.283 422 E C -0.746 175.889 176.600 0.059 0.000 1.015 422 E CA -0.557 55.859 56.400 0.028 0.000 0.819 422 E CB 2.246 31.950 29.700 0.008 0.000 1.081 422 E HN 0.185 nan 8.360 nan 0.000 0.397 423 V N 5.383 125.325 119.914 0.046 0.000 2.350 423 V HA 0.293 4.441 4.120 0.047 0.000 0.276 423 V C 0.554 176.675 176.094 0.045 0.000 1.028 423 V CA -0.490 61.843 62.300 0.055 0.000 0.860 423 V CB 0.629 32.430 31.823 -0.037 0.000 0.990 423 V HN 0.469 nan 8.190 nan 0.000 0.453 424 L N 0.000 121.283 121.223 0.099 0.000 2.949 424 L HA 0.000 4.368 4.340 0.047 0.000 0.249 424 L CA 0.000 54.890 54.840 0.083 0.000 0.813 424 L CB 0.000 42.106 42.059 0.078 0.000 0.961 424 L HN 0.000 nan 8.230 nan 0.000 0.502