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 3is5_1_E DATA FIRST_RESID 121 DATA SEQUENCE GRENLYFQGT IDDLFIFKRK LGSGAFGDVH LVEERSSGLE RVIKTINKDR DATA SEQUENCE SQVPMEQIEA EIEVLKSLDH PNIIKIFEVF EDYHNMYIVM ETCEGGELLE DATA SEQUENCE RIVSAQARGK ALSEGYVAEL MKQMMNALAY FHSQHVVHKD LKPENILFQD DATA SEQUENCE TSPHSPIKII DFGLAELFKX XXXXXXXXXX ALYMAPEVFK RDVTFKCDIW DATA SEQUENCE SAGVVMYFLL TGCLPFTGTS LEEVQQKATY KXXXXXXXXX PLTPQAVDLL DATA SEQUENCE KQMLTKDPER RPSAAQVLHH EW 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 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 121 G C 0.000 174.936 174.900 0.059 0.000 0.946 121 G CA 0.000 45.151 45.100 0.084 0.000 0.502 122 R N 1.290 121.826 120.500 0.059 0.000 2.834 122 R HA 0.716 5.056 4.340 -0.000 0.000 0.362 122 R C 0.656 176.980 176.300 0.040 0.000 1.147 122 R CA 0.429 56.554 56.100 0.041 0.000 1.125 122 R CB -0.867 29.453 30.300 0.033 0.000 1.361 122 R HN 0.845 nan 8.270 nan 0.000 0.598 123 E N 0.420 120.647 120.200 0.046 0.000 2.868 123 E HA -0.166 4.184 4.350 -0.000 0.000 0.278 123 E C -0.519 176.115 176.600 0.057 0.000 1.009 123 E CA 0.588 57.015 56.400 0.045 0.000 0.856 123 E CB -0.990 28.729 29.700 0.031 0.000 1.428 123 E HN 0.732 nan 8.360 nan 0.000 0.423 124 N N 0.350 119.096 118.700 0.076 0.000 2.379 124 N HA 0.269 5.009 4.740 -0.000 0.000 0.260 124 N C -0.087 175.497 175.510 0.123 0.000 1.254 124 N CA -0.438 52.665 53.050 0.088 0.000 0.958 124 N CB 0.444 38.988 38.487 0.096 0.000 1.208 124 N HN 0.035 nan 8.380 nan 0.000 0.532 125 L N 1.693 122.992 121.223 0.128 0.000 2.313 125 L HA 0.161 4.501 4.340 -0.000 0.000 0.282 125 L C -0.589 176.429 176.870 0.247 0.000 1.092 125 L CA -0.223 54.717 54.840 0.166 0.000 0.831 125 L CB -0.309 41.829 42.059 0.130 0.000 1.159 125 L HN 0.345 nan 8.230 nan 0.000 0.442 126 Y N 5.659 126.038 120.300 0.133 0.000 2.377 126 Y HA 0.285 4.834 4.550 -0.000 0.000 0.330 126 Y C -0.849 175.180 175.900 0.215 0.000 1.108 126 Y CA -0.205 57.986 58.100 0.152 0.000 1.308 126 Y CB 0.606 39.118 38.460 0.087 0.000 1.216 126 Y HN 0.572 nan 8.280 nan 0.000 0.518 127 F N 5.706 125.366 119.950 -0.484 0.000 2.469 127 F HA 0.409 4.936 4.527 -0.000 0.000 0.332 127 F C -0.672 174.690 175.800 -0.730 0.000 1.103 127 F CA -0.953 56.805 58.000 -0.404 0.000 0.979 127 F CB 1.233 40.132 39.000 -0.168 0.000 1.137 127 F HN 0.515 nan 8.300 nan 0.000 0.463 128 Q N 5.103 124.117 119.800 -1.310 0.000 2.369 128 Q HA 0.517 4.857 4.340 -0.000 0.000 0.247 128 Q C 0.233 175.436 176.000 -1.329 0.000 1.083 128 Q CA 0.244 55.448 55.803 -0.997 0.000 0.905 128 Q CB 0.547 28.988 28.738 -0.496 0.000 1.305 128 Q HN 1.077 nan 8.270 nan 0.000 0.465 129 G N 1.233 109.566 108.800 -0.778 0.000 2.298 129 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.309 129 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.309 129 G C -0.489 174.443 174.900 0.053 0.000 1.279 129 G CA -0.417 44.475 45.100 -0.347 0.000 1.042 129 G HN 0.569 nan 8.290 nan 0.000 0.480 130 T N -2.453 112.221 114.554 0.200 0.000 2.905 130 T HA 0.621 4.971 4.350 -0.000 0.000 0.283 130 T C 1.466 176.209 174.700 0.072 0.000 1.031 130 T CA 0.312 62.501 62.100 0.147 0.000 1.002 130 T CB 1.684 70.589 68.868 0.061 0.000 1.200 130 T HN 1.358 nan 8.240 nan 0.000 0.560 131 I N 0.847 121.384 120.570 -0.055 0.000 2.454 131 I HA -0.075 4.095 4.170 -0.000 0.000 0.254 131 I C 1.576 177.679 176.117 -0.024 0.000 1.156 131 I CA 1.522 62.708 61.300 -0.190 0.000 1.433 131 I CB -0.553 37.159 38.000 -0.480 0.000 1.082 131 I HN 0.621 nan 8.210 nan 0.000 0.432 132 D N 0.322 120.733 120.400 0.018 0.000 2.269 132 D HA -0.136 4.504 4.640 -0.000 0.000 0.208 132 D C 1.504 177.812 176.300 0.012 0.000 0.963 132 D CA 0.904 54.943 54.000 0.064 0.000 0.864 132 D CB -0.197 40.618 40.800 0.026 0.000 0.936 132 D HN 0.449 nan 8.370 nan 0.000 0.505 133 D N 0.089 120.491 120.400 0.002 0.000 2.234 133 D HA -0.059 4.581 4.640 -0.000 0.000 0.205 133 D C 2.006 178.230 176.300 -0.126 0.000 0.962 133 D CA 0.149 54.158 54.000 0.015 0.000 0.855 133 D CB 0.341 41.243 40.800 0.170 0.000 0.951 133 D HN 0.128 nan 8.370 nan 0.000 0.500 134 L N -0.678 120.333 121.223 -0.353 0.000 2.168 134 L HA 0.165 4.505 4.340 -0.000 0.000 0.203 134 L C 0.235 176.550 176.870 -0.925 0.000 1.078 134 L CA 1.031 55.388 54.840 -0.805 0.000 0.780 134 L CB -0.142 41.155 42.059 -1.270 0.000 0.939 134 L HN -0.152 nan 8.230 nan 0.000 0.451 135 F N -1.158 118.629 119.950 -0.271 0.000 2.556 135 F HA 0.429 4.956 4.527 -0.000 0.000 0.314 135 F C 0.013 175.700 175.800 -0.189 0.000 1.106 135 F CA -0.835 56.978 58.000 -0.311 0.000 0.911 135 F CB 1.432 40.097 39.000 -0.558 0.000 1.190 135 F HN -0.355 nan 8.300 nan 0.000 0.448 136 I N 3.599 124.177 120.570 0.013 0.000 2.337 136 I HA 0.151 4.321 4.170 -0.000 0.000 0.291 136 I C -0.795 175.297 176.117 -0.042 0.000 1.046 136 I CA -0.332 60.989 61.300 0.034 0.000 1.324 136 I CB 0.374 38.382 38.000 0.013 0.000 1.409 136 I HN 0.389 nan 8.210 nan 0.000 0.494 137 F N 6.972 126.895 119.950 -0.046 0.000 2.434 137 F HA 0.204 4.731 4.527 -0.000 0.000 0.358 137 F C 1.290 177.081 175.800 -0.015 0.000 1.136 137 F CA 0.022 57.966 58.000 -0.093 0.000 1.157 137 F CB 0.485 39.326 39.000 -0.265 0.000 1.167 137 F HN 0.436 nan 8.300 nan 0.000 0.539 138 K N 1.693 122.164 120.400 0.118 0.000 2.121 138 K HA 0.172 4.492 4.320 -0.000 0.000 0.203 138 K C 0.653 177.336 176.600 0.139 0.000 1.041 138 K CA 0.477 56.825 56.287 0.100 0.000 0.969 138 K CB 0.441 32.969 32.500 0.046 0.000 0.799 138 K HN 0.379 nan 8.250 nan 0.000 0.456 139 R N 0.962 121.571 120.500 0.181 0.000 2.584 139 R HA 0.186 4.526 4.340 -0.000 0.000 0.276 139 R C -1.700 174.701 176.300 0.168 0.000 1.046 139 R CA -0.552 55.638 56.100 0.150 0.000 0.906 139 R CB 1.672 32.016 30.300 0.072 0.000 1.215 139 R HN -0.137 nan 8.270 nan 0.000 0.449 140 K N 4.890 125.329 120.400 0.064 0.000 2.285 140 K HA 0.191 4.511 4.320 -0.000 0.000 0.286 140 K C 0.662 177.180 176.600 -0.136 0.000 1.072 140 K CA -0.127 56.033 56.287 -0.211 0.000 0.913 140 K CB 0.739 33.133 32.500 -0.176 0.000 1.067 140 K HN 0.575 nan 8.250 nan 0.000 0.479 141 L N 2.601 123.728 121.223 -0.160 0.000 2.354 141 L HA 0.260 4.600 4.340 -0.000 0.000 0.212 141 L C 1.067 177.885 176.870 -0.087 0.000 1.091 141 L CA 0.131 54.922 54.840 -0.083 0.000 0.828 141 L CB 0.304 42.331 42.059 -0.053 0.000 0.973 141 L HN 0.814 nan 8.230 nan 0.000 0.461 142 G N -1.274 107.449 108.800 -0.128 0.000 2.489 142 G HA2 0.531 4.491 3.960 -0.000 0.000 0.291 142 G HA3 0.531 4.491 3.960 -0.000 0.000 0.291 142 G C -1.577 173.247 174.900 -0.127 0.000 1.487 142 G CA 0.105 45.142 45.100 -0.106 0.000 0.795 142 G HN -0.061 nan 8.290 nan 0.000 0.513 143 S N -0.581 115.056 115.700 -0.105 0.000 2.566 143 S HA 0.807 5.277 4.470 -0.000 0.000 0.324 143 S C 0.589 175.109 174.600 -0.134 0.000 1.081 143 S CA 0.073 58.209 58.200 -0.107 0.000 1.105 143 S CB 0.905 64.060 63.200 -0.075 0.000 0.981 143 S HN 1.578 nan 8.310 nan 0.000 0.464 144 G N 0.619 109.304 108.800 -0.192 0.000 2.563 144 G HA2 0.551 4.511 3.960 -0.000 0.000 0.283 144 G HA3 0.551 4.511 3.960 -0.000 0.000 0.283 144 G C 1.088 175.786 174.900 -0.336 0.000 1.309 144 G CA 0.204 45.121 45.100 -0.305 0.000 1.022 144 G HN 1.204 nan 8.290 nan 0.000 0.501 145 A N -1.132 121.388 122.820 -0.500 0.000 2.119 145 A HA 0.261 4.580 4.320 -0.000 0.000 0.217 145 A C 0.897 178.354 177.584 -0.210 0.000 1.153 145 A CA 1.351 53.196 52.037 -0.319 0.000 0.692 145 A CB -0.525 18.350 19.000 -0.209 0.000 0.799 145 A HN 1.130 nan 8.150 nan 0.000 0.458 146 F N -4.324 115.516 119.950 -0.184 0.000 2.548 146 F HA 0.585 5.112 4.527 -0.000 0.000 0.379 146 F C 0.139 175.786 175.800 -0.254 0.000 1.380 146 F CA -0.414 57.428 58.000 -0.263 0.000 1.095 146 F CB -0.002 38.680 39.000 -0.529 0.000 1.270 146 F HN 0.282 nan 8.300 nan 0.000 0.509 147 G N -0.381 108.319 108.800 -0.167 0.000 2.321 147 G HA2 0.308 4.268 3.960 -0.000 0.000 0.298 147 G HA3 0.308 4.268 3.960 -0.000 0.000 0.298 147 G C -2.280 172.564 174.900 -0.094 0.000 1.385 147 G CA -0.918 44.131 45.100 -0.085 0.000 0.856 147 G HN 0.042 nan 8.290 nan 0.000 0.584 148 D N -1.015 119.380 120.400 -0.008 0.000 2.385 148 D HA 0.599 5.239 4.640 -0.000 0.000 0.254 148 D C -0.474 175.825 176.300 -0.002 0.000 1.053 148 D CA -0.378 53.609 54.000 -0.022 0.000 0.992 148 D CB 2.454 43.281 40.800 0.044 0.000 1.145 148 D HN 0.277 nan 8.370 nan 0.000 0.523 149 V N 0.877 120.728 119.914 -0.104 0.000 2.531 149 V HA 0.272 4.392 4.120 -0.000 0.000 0.301 149 V C -0.982 175.016 176.094 -0.161 0.000 1.034 149 V CA -0.630 61.638 62.300 -0.053 0.000 0.865 149 V CB 1.481 33.269 31.823 -0.059 0.000 0.995 149 V HN 0.487 nan 8.190 nan 0.000 0.424 150 H N 2.931 122.041 119.070 0.067 0.000 2.572 150 H HA 0.625 5.181 4.556 -0.000 0.000 0.359 150 H C -0.605 174.709 175.328 -0.023 0.000 1.134 150 H CA -0.680 55.409 56.048 0.068 0.000 1.187 150 H CB 2.009 31.898 29.762 0.212 0.000 1.597 150 H HN 0.585 nan 8.280 nan 0.000 0.524 151 L N 3.348 124.632 121.223 0.102 0.000 2.360 151 L HA 0.393 4.733 4.340 -0.000 0.000 0.276 151 L C -0.981 175.874 176.870 -0.025 0.000 1.121 151 L CA 0.136 54.991 54.840 0.025 0.000 0.845 151 L CB 0.258 42.335 42.059 0.029 0.000 1.143 151 L HN 0.440 nan 8.230 nan 0.000 0.452 152 V N 4.844 124.687 119.914 -0.118 0.000 2.876 152 V HA 0.468 4.588 4.120 -0.000 0.000 0.312 152 V C -0.803 175.222 176.094 -0.115 0.000 1.085 152 V CA -0.767 61.388 62.300 -0.243 0.000 0.945 152 V CB 2.235 33.722 31.823 -0.559 0.000 1.017 152 V HN 0.825 nan 8.190 nan 0.000 0.428 153 E N 2.672 122.835 120.200 -0.062 0.000 2.165 153 E HA 0.345 4.695 4.350 -0.000 0.000 0.266 153 E C -0.643 176.005 176.600 0.079 0.000 0.889 153 E CA -0.504 55.898 56.400 0.002 0.000 0.756 153 E CB 1.444 31.135 29.700 -0.015 0.000 1.131 153 E HN 0.741 nan 8.360 nan 0.000 0.411 154 E N 4.463 124.715 120.200 0.087 0.000 2.265 154 E HA 0.030 4.380 4.350 -0.000 0.000 0.272 154 E C 0.806 177.311 176.600 -0.159 0.000 1.067 154 E CA -0.055 56.299 56.400 -0.077 0.000 0.900 154 E CB 0.574 30.232 29.700 -0.070 0.000 1.017 154 E HN 0.564 nan 8.360 nan 0.000 0.431 155 R N 1.818 122.180 120.500 -0.230 0.000 2.103 155 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 155 R C 2.393 178.614 176.300 -0.132 0.000 1.142 155 R CA 1.893 57.898 56.100 -0.157 0.000 0.960 155 R CB -0.253 29.950 30.300 -0.162 0.000 0.858 155 R HN 0.575 nan 8.270 nan 0.000 0.439 156 S N 0.236 115.836 115.700 -0.167 0.000 2.368 156 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 156 S C 2.099 176.645 174.600 -0.090 0.000 1.029 156 S CA 1.406 59.535 58.200 -0.119 0.000 0.988 156 S CB -0.150 62.972 63.200 -0.129 0.000 0.838 156 S HN 0.381 nan 8.310 nan 0.000 0.462 157 S N 0.014 115.655 115.700 -0.099 0.000 2.483 157 S HA 0.468 4.938 4.470 -0.000 0.000 0.221 157 S C 1.783 176.347 174.600 -0.060 0.000 1.030 157 S CA 0.549 58.704 58.200 -0.074 0.000 0.925 157 S CB -0.614 62.535 63.200 -0.085 0.000 0.795 157 S HN 1.577 nan 8.310 nan 0.000 0.511 158 G N 1.288 110.049 108.800 -0.064 0.000 2.148 158 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.254 158 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.254 158 G C -0.053 174.824 174.900 -0.039 0.000 0.981 158 G CA 0.395 45.468 45.100 -0.046 0.000 0.670 158 G HN 0.536 nan 8.290 nan 0.000 0.528 159 L N 0.128 121.320 121.223 -0.051 0.000 2.417 159 L HA 0.489 4.829 4.340 -0.000 0.000 0.268 159 L C 0.872 177.721 176.870 -0.036 0.000 1.158 159 L CA -0.443 54.367 54.840 -0.050 0.000 0.819 159 L CB 0.966 42.974 42.059 -0.086 0.000 1.112 159 L HN 0.246 nan 8.230 nan 0.000 0.458 160 E N 1.750 121.934 120.200 -0.027 0.000 2.249 160 E HA 0.447 4.797 4.350 -0.000 0.000 0.280 160 E C -0.858 175.730 176.600 -0.020 0.000 1.016 160 E CA -0.452 55.937 56.400 -0.018 0.000 0.830 160 E CB 1.116 30.814 29.700 -0.004 0.000 1.081 160 E HN 0.367 nan 8.360 nan 0.000 0.395 161 R N 1.287 121.765 120.500 -0.036 0.000 2.817 161 R HA 0.559 4.899 4.340 -0.000 0.000 0.268 161 R C -1.577 174.685 176.300 -0.063 0.000 1.027 161 R CA -0.733 55.347 56.100 -0.033 0.000 0.928 161 R CB 1.941 32.194 30.300 -0.077 0.000 1.228 161 R HN 0.272 nan 8.270 nan 0.000 0.469 162 V N 2.367 122.265 119.914 -0.027 0.000 2.448 162 V HA 0.509 4.629 4.120 -0.000 0.000 0.295 162 V C -0.456 175.603 176.094 -0.058 0.000 1.025 162 V CA -0.578 61.701 62.300 -0.034 0.000 0.859 162 V CB 1.673 33.505 31.823 0.016 0.000 0.988 162 V HN 0.517 nan 8.190 nan 0.000 0.431 163 I N 4.399 124.921 120.570 -0.081 0.000 2.354 163 I HA 0.426 4.596 4.170 -0.000 0.000 0.292 163 I C -0.101 176.082 176.117 0.110 0.000 0.989 163 I CA -0.771 60.511 61.300 -0.029 0.000 1.188 163 I CB 1.809 39.713 38.000 -0.161 0.000 1.342 163 I HN 0.513 nan 8.210 nan 0.000 0.457 164 K N 5.097 125.563 120.400 0.111 0.000 2.264 164 K HA 0.293 4.613 4.320 -0.000 0.000 0.277 164 K C -0.555 176.135 176.600 0.151 0.000 1.067 164 K CA -0.187 56.165 56.287 0.108 0.000 0.900 164 K CB 0.817 33.356 32.500 0.065 0.000 1.124 164 K HN 0.489 nan 8.250 nan 0.000 0.469 165 T N 5.452 120.114 114.554 0.180 0.000 2.832 165 T HA 0.344 4.694 4.350 -0.000 0.000 0.296 165 T C 0.026 174.733 174.700 0.012 0.000 0.968 165 T CA -0.218 61.953 62.100 0.119 0.000 1.107 165 T CB 0.214 69.206 68.868 0.208 0.000 0.916 165 T HN 0.481 nan 8.240 nan 0.000 0.517 166 I N 3.784 124.320 120.570 -0.057 0.000 2.389 166 I HA 0.278 4.448 4.170 -0.000 0.000 0.288 166 I C 0.015 176.103 176.117 -0.049 0.000 0.999 166 I CA -0.780 60.505 61.300 -0.024 0.000 1.129 166 I CB 1.465 39.477 38.000 0.019 0.000 1.288 166 I HN 0.612 nan 8.210 nan 0.000 0.444 167 N N 6.767 125.459 118.700 -0.015 0.000 2.411 167 N HA 0.157 4.897 4.740 -0.000 0.000 0.259 167 N C 0.574 176.128 175.510 0.074 0.000 1.103 167 N CA -0.510 52.548 53.050 0.013 0.000 0.954 167 N CB 1.140 39.645 38.487 0.030 0.000 1.085 167 N HN 0.494 nan 8.380 nan 0.000 0.485 168 K N 1.180 121.620 120.400 0.068 0.000 2.211 168 K HA -0.131 4.189 4.320 -0.000 0.000 0.203 168 K C 0.894 177.553 176.600 0.099 0.000 1.050 168 K CA 0.933 57.282 56.287 0.105 0.000 0.945 168 K CB 0.032 32.565 32.500 0.055 0.000 0.732 168 K HN 0.653 nan 8.250 nan 0.000 0.451 169 D N 0.562 121.007 120.400 0.076 0.000 2.378 169 D HA -0.151 4.489 4.640 -0.000 0.000 0.222 169 D C 1.459 177.811 176.300 0.088 0.000 0.980 169 D CA 0.648 54.687 54.000 0.064 0.000 0.907 169 D CB 0.051 40.880 40.800 0.048 0.000 0.899 169 D HN -0.050 nan 8.370 nan 0.000 0.527 170 R N 0.524 121.111 120.500 0.146 0.000 2.280 170 R HA 0.099 4.439 4.340 -0.000 0.000 0.195 170 R C 0.682 177.152 176.300 0.283 0.000 0.935 170 R CA 0.156 56.377 56.100 0.201 0.000 1.033 170 R CB -0.157 30.265 30.300 0.203 0.000 0.964 170 R HN 0.323 nan 8.270 nan 0.000 0.489 171 S N 0.198 116.027 115.700 0.216 0.000 2.572 171 S HA 0.044 4.514 4.470 -0.000 0.000 0.279 171 S C 0.562 175.077 174.600 -0.142 0.000 1.341 171 S CA -0.304 57.814 58.200 -0.135 0.000 1.043 171 S CB 1.590 64.648 63.200 -0.237 0.000 0.887 171 S HN 0.209 nan 8.310 nan 0.000 0.516 172 Q N 1.416 121.068 119.800 -0.245 0.000 2.165 172 Q HA 0.507 4.847 4.340 -0.000 0.000 0.245 172 Q C -1.174 174.725 176.000 -0.169 0.000 0.841 172 Q CA -0.208 55.505 55.803 -0.150 0.000 1.078 172 Q CB 0.498 29.170 28.738 -0.111 0.000 1.169 172 Q HN 0.662 nan 8.270 nan 0.000 0.475 173 V N 1.231 121.021 119.914 -0.207 0.000 3.147 173 V HA 0.397 4.517 4.120 -0.000 0.000 0.299 173 V C -2.434 173.567 176.094 -0.155 0.000 1.302 173 V CA -1.686 60.505 62.300 -0.182 0.000 1.015 173 V CB 2.337 34.021 31.823 -0.232 0.000 1.086 173 V HN 0.253 nan 8.190 nan 0.000 0.437 174 P HA 0.142 nan 4.420 nan 0.000 0.265 174 P C 0.804 178.048 177.300 -0.092 0.000 1.193 174 P CA -0.066 62.984 63.100 -0.083 0.000 0.765 174 P CB 0.517 32.180 31.700 -0.062 0.000 0.823 175 M N 1.481 121.040 119.600 -0.068 0.000 2.346 175 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 175 M C 1.390 177.662 176.300 -0.047 0.000 1.064 175 M CA 1.728 56.993 55.300 -0.057 0.000 1.083 175 M CB -1.046 31.540 32.600 -0.023 0.000 1.399 175 M HN 0.401 nan 8.290 nan 0.000 0.435 176 E N 0.440 120.614 120.200 -0.042 0.000 2.051 176 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 176 E C 1.985 178.559 176.600 -0.044 0.000 0.991 176 E CA 1.348 57.727 56.400 -0.034 0.000 0.799 176 E CB -0.298 29.385 29.700 -0.029 0.000 0.748 176 E HN 0.535 nan 8.360 nan 0.000 0.449 177 Q N 0.002 119.764 119.800 -0.064 0.000 2.124 177 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 177 Q C 1.957 177.909 176.000 -0.080 0.000 0.977 177 Q CA 1.247 57.006 55.803 -0.073 0.000 0.850 177 Q CB -0.055 28.628 28.738 -0.092 0.000 0.901 177 Q HN 0.234 nan 8.270 nan 0.000 0.429 178 I N 0.980 121.490 120.570 -0.101 0.000 2.142 178 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 178 I C 2.414 178.513 176.117 -0.029 0.000 1.078 178 I CA 1.619 62.867 61.300 -0.085 0.000 1.343 178 I CB -0.438 37.498 38.000 -0.106 0.000 1.046 178 I HN 0.300 nan 8.210 nan 0.000 0.405 179 E N 0.691 120.877 120.200 -0.023 0.000 2.077 179 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 179 E C 2.289 178.879 176.600 -0.017 0.000 0.989 179 E CA 1.284 57.678 56.400 -0.009 0.000 0.800 179 E CB -0.085 29.613 29.700 -0.004 0.000 0.746 179 E HN 0.497 nan 8.360 nan 0.000 0.452 180 A N 0.843 123.649 122.820 -0.024 0.000 1.930 180 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 180 A C 1.977 179.545 177.584 -0.026 0.000 1.175 180 A CA 1.604 53.627 52.037 -0.023 0.000 0.627 180 A CB -0.418 18.567 19.000 -0.024 0.000 0.815 180 A HN 0.354 nan 8.150 nan 0.000 0.443 181 E N -0.318 119.864 120.200 -0.030 0.000 2.107 181 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 181 E C 1.760 178.336 176.600 -0.040 0.000 0.982 181 E CA 0.915 57.297 56.400 -0.031 0.000 0.809 181 E CB -0.168 29.515 29.700 -0.030 0.000 0.756 181 E HN 0.664 nan 8.360 nan 0.000 0.459 182 I N 0.842 121.396 120.570 -0.027 0.000 2.394 182 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 182 I C 2.398 178.485 176.117 -0.050 0.000 1.136 182 I CA 1.008 62.289 61.300 -0.032 0.000 1.425 182 I CB -0.168 37.832 38.000 0.000 0.000 1.079 182 I HN 0.163 nan 8.210 nan 0.000 0.425 183 E N 1.249 121.425 120.200 -0.039 0.000 2.070 183 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 183 E C 2.180 178.750 176.600 -0.051 0.000 1.004 183 E CA 2.200 58.577 56.400 -0.039 0.000 0.805 183 E CB -0.366 29.318 29.700 -0.026 0.000 0.744 183 E HN 0.331 nan 8.360 nan 0.000 0.451 184 V N -0.007 119.873 119.914 -0.055 0.000 2.548 184 V HA -0.104 4.016 4.120 -0.000 0.000 0.249 184 V C 2.152 178.173 176.094 -0.122 0.000 1.055 184 V CA 1.451 63.711 62.300 -0.067 0.000 1.065 184 V CB -0.356 31.442 31.823 -0.042 0.000 0.681 184 V HN 0.377 nan 8.190 nan 0.000 0.462 185 L N 0.236 121.359 121.223 -0.166 0.000 2.046 185 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 185 L C 2.800 179.540 176.870 -0.216 0.000 1.077 185 L CA 2.414 57.083 54.840 -0.287 0.000 0.747 185 L CB -0.740 41.141 42.059 -0.298 0.000 0.896 185 L HN 0.386 nan 8.230 nan 0.000 0.432 186 K N 0.309 120.630 120.400 -0.132 0.000 2.209 186 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 186 K C 2.115 178.669 176.600 -0.076 0.000 1.048 186 K CA 1.604 57.833 56.287 -0.097 0.000 0.940 186 K CB 0.032 32.493 32.500 -0.066 0.000 0.729 186 K HN 0.357 nan 8.250 nan 0.000 0.451 187 S N 0.307 115.970 115.700 -0.061 0.000 2.562 187 S HA 0.047 4.517 4.470 -0.000 0.000 0.221 187 S C 0.790 175.409 174.600 0.033 0.000 0.975 187 S CA -0.241 57.948 58.200 -0.018 0.000 0.918 187 S CB -0.300 62.891 63.200 -0.015 0.000 0.772 187 S HN 0.198 nan 8.310 nan 0.000 0.531 188 L N 2.999 124.227 121.223 0.008 0.000 2.515 188 L HA 0.323 4.663 4.340 -0.000 0.000 0.281 188 L C -0.239 176.716 176.870 0.141 0.000 1.131 188 L CA -0.183 54.751 54.840 0.156 0.000 0.905 188 L CB -0.099 41.966 42.059 0.010 0.000 1.246 188 L HN 0.159 nan 8.230 nan 0.000 0.463 189 D N 3.730 124.243 120.400 0.188 0.000 2.464 189 D HA 0.267 4.907 4.640 -0.000 0.000 0.243 189 D C -0.837 175.357 176.300 -0.177 0.000 1.104 189 D CA -0.052 53.948 54.000 0.000 0.000 0.883 189 D CB 0.458 41.260 40.800 0.003 0.000 1.050 189 D HN 0.397 nan 8.370 nan 0.000 0.524 190 H N 2.964 121.876 119.070 -0.264 0.000 3.046 190 H HA 0.255 4.811 4.556 -0.000 0.000 0.363 190 H C -2.259 172.976 175.328 -0.155 0.000 1.203 190 H CA -1.433 54.405 56.048 -0.350 0.000 1.169 190 H CB 2.447 31.926 29.762 -0.472 0.000 1.851 190 H HN 0.093 nan 8.280 nan 0.000 0.546 191 P HA 0.018 nan 4.420 nan 0.000 0.225 191 P C -0.129 177.143 177.300 -0.046 0.000 1.148 191 P CA 1.141 64.094 63.100 -0.246 0.000 0.779 191 P CB 0.273 31.784 31.700 -0.315 0.000 0.780 192 N N -1.334 117.463 118.700 0.162 0.000 2.291 192 N HA 0.238 4.978 4.740 -0.000 0.000 0.244 192 N C -0.246 175.410 175.510 0.245 0.000 1.216 192 N CA -0.153 53.022 53.050 0.208 0.000 0.879 192 N CB 0.494 39.109 38.487 0.213 0.000 1.167 192 N HN 0.088 nan 8.380 nan 0.000 0.515 193 I N 0.586 121.308 120.570 0.254 0.000 2.530 193 I HA 0.325 4.495 4.170 -0.000 0.000 0.297 193 I C -0.289 175.905 176.117 0.128 0.000 1.011 193 I CA -1.264 60.182 61.300 0.243 0.000 1.107 193 I CB 1.883 40.059 38.000 0.294 0.000 1.285 193 I HN -0.072 nan 8.210 nan 0.000 0.436 194 I N 5.612 126.259 120.570 0.128 0.000 2.752 194 I HA -0.069 4.101 4.170 -0.000 0.000 0.289 194 I C 0.541 176.637 176.117 -0.034 0.000 1.197 194 I CA 0.520 61.850 61.300 0.050 0.000 1.432 194 I CB 0.048 38.094 38.000 0.076 0.000 1.359 194 I HN 0.486 nan 8.210 nan 0.000 0.571 195 K N 8.031 128.362 120.400 -0.115 0.000 2.297 195 K HA 0.359 4.679 4.320 -0.000 0.000 0.286 195 K C -0.883 175.505 176.600 -0.353 0.000 1.053 195 K CA -0.396 55.727 56.287 -0.274 0.000 0.940 195 K CB 0.408 32.655 32.500 -0.422 0.000 1.019 195 K HN 0.586 nan 8.250 nan 0.000 0.475 196 I N 5.962 126.358 120.570 -0.290 0.000 2.321 196 I HA 0.114 4.284 4.170 -0.000 0.000 0.291 196 I C 0.386 176.362 176.117 -0.235 0.000 0.998 196 I CA -0.544 60.642 61.300 -0.190 0.000 1.227 196 I CB 0.927 38.871 38.000 -0.093 0.000 1.368 196 I HN 0.713 nan 8.210 nan 0.000 0.466 197 F N 3.496 123.455 119.950 0.015 0.000 2.147 197 F HA 0.125 4.652 4.527 -0.000 0.000 0.291 197 F C 0.822 176.618 175.800 -0.006 0.000 1.093 197 F CA 0.583 58.595 58.000 0.021 0.000 1.263 197 F CB 0.243 39.278 39.000 0.057 0.000 1.036 197 F HN 0.407 nan 8.300 nan 0.000 0.481 198 E N -1.491 118.822 120.200 0.189 0.000 2.433 198 E HA 0.544 4.894 4.350 -0.000 0.000 0.278 198 E C -1.602 174.958 176.600 -0.067 0.000 0.976 198 E CA -0.810 55.575 56.400 -0.025 0.000 0.793 198 E CB 3.073 32.705 29.700 -0.114 0.000 1.311 198 E HN -0.327 nan 8.360 nan 0.000 0.460 199 V N 1.912 121.689 119.914 -0.228 0.000 2.531 199 V HA 0.502 4.622 4.120 -0.000 0.000 0.301 199 V C -1.147 174.791 176.094 -0.260 0.000 1.034 199 V CA -0.700 61.534 62.300 -0.110 0.000 0.865 199 V CB 0.653 32.458 31.823 -0.029 0.000 0.995 199 V HN 0.517 nan 8.190 nan 0.000 0.424 200 F N 1.931 121.999 119.950 0.198 0.000 2.557 200 F HA 0.748 5.275 4.527 -0.000 0.000 0.336 200 F C 0.293 176.255 175.800 0.269 0.000 1.058 200 F CA -0.621 57.518 58.000 0.232 0.000 0.988 200 F CB 1.735 40.892 39.000 0.262 0.000 1.275 200 F HN 0.492 nan 8.300 nan 0.000 0.488 201 E N 1.056 121.530 120.200 0.458 0.000 2.343 201 E HA 0.250 4.600 4.350 -0.000 0.000 0.286 201 E C -1.961 174.811 176.600 0.287 0.000 0.915 201 E CA -0.678 55.887 56.400 0.275 0.000 0.784 201 E CB 1.575 31.366 29.700 0.153 0.000 1.251 201 E HN 0.680 nan 8.360 nan 0.000 0.407 202 D N 1.376 121.931 120.400 0.259 0.000 2.607 202 D HA 0.206 4.845 4.640 -0.000 0.000 0.253 202 D C 1.245 177.623 176.300 0.130 0.000 1.171 202 D CA 0.435 54.565 54.000 0.216 0.000 1.084 202 D CB -0.634 40.323 40.800 0.261 0.000 1.203 202 D HN 0.423 nan 8.370 nan 0.000 0.629 203 Y N -2.400 117.969 120.300 0.114 0.000 2.263 203 Y HA 0.157 4.707 4.550 -0.000 0.000 0.292 203 Y C 2.733 178.667 175.900 0.057 0.000 1.130 203 Y CA 2.590 60.738 58.100 0.080 0.000 1.179 203 Y CB -1.826 36.679 38.460 0.075 0.000 0.998 203 Y HN 0.780 nan 8.280 nan 0.000 0.532 204 H N -1.398 117.704 119.070 0.053 0.000 2.516 204 H HA 0.313 4.869 4.556 -0.000 0.000 0.284 204 H C 0.484 175.803 175.328 -0.014 0.000 0.999 204 H CA 0.667 56.731 56.048 0.028 0.000 1.303 204 H CB 0.144 29.927 29.762 0.035 0.000 1.452 204 H HN 0.528 nan 8.280 nan 0.000 0.530 205 N N -0.600 118.057 118.700 -0.072 0.000 2.321 205 N HA 0.506 5.246 4.740 -0.000 0.000 0.290 205 N C -1.128 174.179 175.510 -0.337 0.000 1.212 205 N CA -0.531 52.360 53.050 -0.264 0.000 0.767 205 N CB 2.109 40.275 38.487 -0.535 0.000 1.494 205 N HN 0.387 nan 8.380 nan 0.000 0.479 206 M N 1.006 120.399 119.600 -0.346 0.000 2.472 206 M HA 0.424 4.904 4.480 -0.000 0.000 0.331 206 M C -1.277 174.777 176.300 -0.409 0.000 1.170 206 M CA -0.594 54.555 55.300 -0.251 0.000 1.009 206 M CB 1.452 34.029 32.600 -0.038 0.000 1.672 206 M HN 0.419 nan 8.290 nan 0.000 0.453 207 Y N 2.608 123.016 120.300 0.179 0.000 2.376 207 Y HA 0.474 5.024 4.550 -0.000 0.000 0.326 207 Y C -0.446 175.549 175.900 0.159 0.000 0.970 207 Y CA -0.628 57.581 58.100 0.181 0.000 1.248 207 Y CB 0.701 39.301 38.460 0.234 0.000 1.117 207 Y HN 0.493 nan 8.280 nan 0.000 0.476 208 I N 4.678 125.374 120.570 0.210 0.000 2.322 208 I HA 0.180 4.350 4.170 -0.000 0.000 0.292 208 I C -0.475 175.716 176.117 0.125 0.000 1.060 208 I CA -0.571 60.813 61.300 0.140 0.000 1.309 208 I CB 0.486 38.539 38.000 0.089 0.000 1.415 208 I HN 0.281 nan 8.210 nan 0.000 0.492 209 V N 8.184 128.186 119.914 0.146 0.000 2.364 209 V HA 0.381 4.501 4.120 -0.000 0.000 0.272 209 V C 0.302 176.531 176.094 0.225 0.000 1.036 209 V CA -0.390 61.987 62.300 0.128 0.000 0.880 209 V CB 0.958 32.907 31.823 0.211 0.000 0.991 209 V HN 0.738 nan 8.190 nan 0.000 0.460 210 M N 3.248 122.963 119.600 0.192 0.000 2.727 210 M HA 0.735 5.215 4.480 -0.000 0.000 0.300 210 M C -0.192 176.302 176.300 0.324 0.000 1.246 210 M CA -0.838 54.587 55.300 0.208 0.000 0.835 210 M CB 2.182 34.827 32.600 0.074 0.000 1.755 210 M HN 0.661 nan 8.290 nan 0.000 0.473 211 E N 0.820 121.194 120.200 0.290 0.000 2.408 211 E HA 0.244 4.594 4.350 -0.000 0.000 0.259 211 E C -1.118 175.581 176.600 0.164 0.000 1.110 211 E CA -0.410 56.198 56.400 0.347 0.000 0.929 211 E CB 0.504 30.335 29.700 0.217 0.000 0.971 211 E HN 0.622 nan 8.360 nan 0.000 0.438 212 T N 1.931 116.566 114.554 0.135 0.000 2.771 212 T HA 0.228 4.578 4.350 -0.000 0.000 0.291 212 T C -0.400 174.343 174.700 0.072 0.000 0.954 212 T CA -0.607 61.541 62.100 0.080 0.000 1.045 212 T CB 0.452 69.354 68.868 0.057 0.000 0.917 212 T HN 0.451 nan 8.240 nan 0.000 0.484 213 C N 3.028 122.364 119.300 0.060 0.000 2.405 213 C HA 0.362 4.822 4.460 -0.000 0.000 0.365 213 C C 1.551 176.576 174.990 0.059 0.000 1.233 213 C CA -0.526 58.529 59.018 0.061 0.000 2.230 213 C CB 0.401 28.175 27.740 0.057 0.000 2.443 213 C HN 0.974 nan 8.230 nan 0.000 0.556 214 E N 0.135 120.375 120.200 0.066 0.000 2.641 214 E HA 0.120 4.470 4.350 -0.000 0.000 0.224 214 E C 1.547 178.185 176.600 0.064 0.000 0.951 214 E CA 0.063 56.495 56.400 0.054 0.000 1.102 214 E CB 0.613 30.336 29.700 0.040 0.000 1.091 214 E HN 0.924 nan 8.360 nan 0.000 0.507 215 G N 0.769 109.635 108.800 0.110 0.000 3.088 215 G HA2 0.397 4.357 3.960 -0.000 0.000 0.217 215 G HA3 0.397 4.357 3.960 -0.000 0.000 0.217 215 G C 0.780 175.796 174.900 0.193 0.000 1.159 215 G CA 0.265 45.452 45.100 0.145 0.000 0.760 215 G HN 0.366 nan 8.290 nan 0.000 0.550 216 G N 0.046 108.937 108.800 0.151 0.000 2.725 216 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.220 216 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.220 216 G C -0.419 174.569 174.900 0.147 0.000 1.357 216 G CA -0.508 44.671 45.100 0.132 0.000 0.866 216 G HN 0.445 nan 8.290 nan 0.000 0.548 217 E N -0.481 119.780 120.200 0.101 0.000 2.319 217 E HA 0.423 4.773 4.350 -0.000 0.000 0.268 217 E C 1.389 178.031 176.600 0.071 0.000 1.050 217 E CA -0.590 55.833 56.400 0.039 0.000 0.878 217 E CB 1.569 31.284 29.700 0.025 0.000 1.066 217 E HN 0.535 nan 8.360 nan 0.000 0.406 218 L N 2.932 124.111 121.223 -0.073 0.000 2.127 218 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 218 L C 1.851 178.762 176.870 0.068 0.000 1.089 218 L CA 1.386 56.200 54.840 -0.044 0.000 0.757 218 L CB -0.478 41.468 42.059 -0.187 0.000 0.899 218 L HN 0.642 nan 8.230 nan 0.000 0.434 219 L N -0.288 120.965 121.223 0.050 0.000 2.129 219 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 219 L C 2.400 179.310 176.870 0.066 0.000 1.087 219 L CA 1.906 56.790 54.840 0.074 0.000 0.757 219 L CB -0.713 41.412 42.059 0.110 0.000 0.896 219 L HN 0.408 nan 8.230 nan 0.000 0.434 220 E N -0.606 119.648 120.200 0.091 0.000 2.058 220 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 220 E C 2.236 178.873 176.600 0.062 0.000 0.997 220 E CA 1.242 57.690 56.400 0.080 0.000 0.801 220 E CB -0.056 29.702 29.700 0.096 0.000 0.746 220 E HN 0.338 nan 8.360 nan 0.000 0.450 221 R N -0.026 120.539 120.500 0.108 0.000 2.148 221 R HA -0.058 4.282 4.340 -0.000 0.000 0.227 221 R C 2.364 178.663 176.300 -0.000 0.000 1.103 221 R CA 1.043 57.183 56.100 0.066 0.000 0.983 221 R CB -0.472 29.931 30.300 0.172 0.000 0.874 221 R HN 0.381 nan 8.270 nan 0.000 0.451 222 I N -0.049 120.495 120.570 -0.043 0.000 2.277 222 I HA -0.167 4.002 4.170 -0.000 0.000 0.243 222 I C 2.337 178.388 176.117 -0.111 0.000 1.094 222 I CA 0.757 61.953 61.300 -0.173 0.000 1.393 222 I CB -0.479 37.239 38.000 -0.470 0.000 1.078 222 I HN -0.190 nan 8.210 nan 0.000 0.417 223 V N 0.270 120.159 119.914 -0.041 0.000 2.392 223 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 223 V C 2.659 178.754 176.094 0.002 0.000 1.059 223 V CA 2.301 64.609 62.300 0.014 0.000 1.051 223 V CB -0.554 31.300 31.823 0.051 0.000 0.658 223 V HN 0.463 nan 8.190 nan 0.000 0.455 224 S N -0.646 115.049 115.700 -0.008 0.000 2.402 224 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 224 S C 2.067 176.649 174.600 -0.030 0.000 1.021 224 S CA 1.349 59.539 58.200 -0.017 0.000 0.974 224 S CB -0.165 63.021 63.200 -0.023 0.000 0.800 224 S HN 0.612 nan 8.310 nan 0.000 0.484 225 A N 1.835 124.630 122.820 -0.041 0.000 1.872 225 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 225 A C 2.134 179.699 177.584 -0.032 0.000 1.187 225 A CA 1.367 53.375 52.037 -0.048 0.000 0.614 225 A CB -0.802 18.161 19.000 -0.062 0.000 0.826 225 A HN 0.813 nan 8.150 nan 0.000 0.442 226 Q N -0.661 119.125 119.800 -0.023 0.000 2.224 226 Q HA 0.045 4.385 4.340 -0.000 0.000 0.203 226 Q C 1.910 177.912 176.000 0.004 0.000 0.970 226 Q CA 1.345 57.146 55.803 -0.003 0.000 0.865 226 Q CB -0.412 28.338 28.738 0.020 0.000 0.922 226 Q HN 0.491 nan 8.270 nan 0.000 0.445 227 A N 1.714 124.535 122.820 0.001 0.000 1.930 227 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 227 A C 2.153 179.734 177.584 -0.005 0.000 1.176 227 A CA 0.783 52.822 52.037 0.003 0.000 0.632 227 A CB -0.229 18.773 19.000 0.005 0.000 0.819 227 A HN 0.266 nan 8.150 nan 0.000 0.445 228 R N -1.672 118.820 120.500 -0.014 0.000 2.148 228 R HA 0.072 4.412 4.340 -0.000 0.000 0.223 228 R C 1.555 177.846 176.300 -0.016 0.000 1.088 228 R CA 0.876 56.965 56.100 -0.018 0.000 0.985 228 R CB -0.096 30.186 30.300 -0.029 0.000 0.880 228 R HN 0.705 nan 8.270 nan 0.000 0.451 229 G N -0.957 107.835 108.800 -0.015 0.000 2.253 229 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.209 229 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.209 229 G C 0.215 175.106 174.900 -0.016 0.000 0.997 229 G CA 0.201 45.294 45.100 -0.012 0.000 0.640 229 G HN 0.574 nan 8.290 nan 0.000 0.496 230 K N 0.074 120.460 120.400 -0.023 0.000 2.109 230 K HA 0.990 5.310 4.320 -0.000 0.000 0.243 230 K C 0.221 176.803 176.600 -0.030 0.000 1.006 230 K CA 0.519 56.789 56.287 -0.027 0.000 0.917 230 K CB 1.190 33.669 32.500 -0.035 0.000 1.081 230 K HN 1.928 nan 8.250 nan 0.000 0.468 231 A N 0.702 123.506 122.820 -0.027 0.000 2.355 231 A HA 0.728 5.047 4.320 -0.000 0.000 0.324 231 A C -0.239 177.333 177.584 -0.021 0.000 1.117 231 A CA -0.697 51.325 52.037 -0.025 0.000 0.785 231 A CB 0.496 19.485 19.000 -0.018 0.000 1.254 231 A HN 0.710 nan 8.150 nan 0.000 0.453 232 L N 1.553 122.769 121.223 -0.010 0.000 2.461 232 L HA 0.169 4.509 4.340 -0.000 0.000 0.272 232 L C 0.905 177.815 176.870 0.066 0.000 1.197 232 L CA -0.212 54.635 54.840 0.012 0.000 0.836 232 L CB 0.623 42.730 42.059 0.081 0.000 1.105 232 L HN 0.757 nan 8.230 nan 0.000 0.477 233 S N 0.952 116.698 115.700 0.078 0.000 2.566 233 S HA -0.066 4.404 4.470 -0.000 0.000 0.280 233 S C 1.027 175.719 174.600 0.154 0.000 1.343 233 S CA -0.399 57.861 58.200 0.102 0.000 1.036 233 S CB 1.118 64.376 63.200 0.096 0.000 0.866 233 S HN 0.684 nan 8.310 nan 0.000 0.526 234 E N 2.316 122.595 120.200 0.133 0.000 2.031 234 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 234 E C 2.188 178.818 176.600 0.049 0.000 0.994 234 E CA 1.467 57.975 56.400 0.179 0.000 0.800 234 E CB -0.760 29.052 29.700 0.187 0.000 0.752 234 E HN 0.815 nan 8.360 nan 0.000 0.447 235 G N -0.465 108.339 108.800 0.007 0.000 2.469 235 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.219 235 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.219 235 G C 1.488 176.381 174.900 -0.012 0.000 1.150 235 G CA 1.193 46.262 45.100 -0.052 0.000 0.763 235 G HN 0.417 nan 8.290 nan 0.000 0.561 236 Y N 0.935 121.215 120.300 -0.033 0.000 2.163 236 Y HA -0.051 4.499 4.550 -0.000 0.000 0.288 236 Y C 2.832 178.742 175.900 0.017 0.000 1.136 236 Y CA 1.534 59.632 58.100 -0.004 0.000 1.147 236 Y CB -0.265 38.202 38.460 0.013 0.000 0.987 236 Y HN 0.034 nan 8.280 nan 0.000 0.509 237 V N 0.428 120.376 119.914 0.057 0.000 2.515 237 V HA -0.274 3.846 4.120 -0.000 0.000 0.250 237 V C 2.619 178.710 176.094 -0.004 0.000 1.058 237 V CA 1.549 63.879 62.300 0.050 0.000 1.064 237 V CB -1.432 30.537 31.823 0.243 0.000 0.675 237 V HN 0.567 nan 8.190 nan 0.000 0.461 238 A N -0.129 122.572 122.820 -0.199 0.000 1.877 238 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 238 A C 2.182 179.589 177.584 -0.296 0.000 1.186 238 A CA 2.080 53.781 52.037 -0.560 0.000 0.620 238 A CB -0.510 17.889 19.000 -1.002 0.000 0.822 238 A HN 0.514 nan 8.150 nan 0.000 0.443 239 E N -0.397 119.652 120.200 -0.251 0.000 2.110 239 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 239 E C 1.866 178.367 176.600 -0.165 0.000 0.988 239 E CA 0.922 57.210 56.400 -0.185 0.000 0.804 239 E CB -0.275 29.331 29.700 -0.157 0.000 0.745 239 E HN 0.570 nan 8.360 nan 0.000 0.458 240 L N -0.620 120.463 121.223 -0.234 0.000 2.056 240 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 240 L C 2.090 178.909 176.870 -0.084 0.000 1.078 240 L CA 0.993 55.720 54.840 -0.189 0.000 0.749 240 L CB -0.068 41.817 42.059 -0.289 0.000 0.901 240 L HN 0.272 nan 8.230 nan 0.000 0.433 241 M N -0.405 119.175 119.600 -0.034 0.000 2.319 241 M HA -0.189 4.290 4.480 -0.000 0.000 0.265 241 M C 2.084 178.399 176.300 0.025 0.000 1.068 241 M CA 1.539 56.867 55.300 0.046 0.000 1.118 241 M CB -0.327 32.395 32.600 0.204 0.000 1.395 241 M HN 0.046 nan 8.290 nan 0.000 0.435 242 K N -0.637 119.751 120.400 -0.019 0.000 2.025 242 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 242 K C 1.931 178.526 176.600 -0.008 0.000 1.049 242 K CA 1.538 57.812 56.287 -0.022 0.000 0.933 242 K CB -0.062 32.401 32.500 -0.061 0.000 0.714 242 K HN 0.424 nan 8.250 nan 0.000 0.438 243 Q N 0.168 119.960 119.800 -0.013 0.000 2.084 243 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 243 Q C 2.167 178.186 176.000 0.033 0.000 0.978 243 Q CA 1.950 57.765 55.803 0.020 0.000 0.844 243 Q CB -0.087 28.653 28.738 0.003 0.000 0.898 243 Q HN 0.419 nan 8.270 nan 0.000 0.426 244 M N -0.316 119.282 119.600 -0.003 0.000 2.099 244 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 244 M C 1.674 177.949 176.300 -0.042 0.000 1.067 244 M CA 1.244 56.533 55.300 -0.018 0.000 1.124 244 M CB 0.144 32.727 32.600 -0.028 0.000 1.353 244 M HN 0.208 nan 8.290 nan 0.000 0.410 245 M N 0.306 119.889 119.600 -0.028 0.000 2.296 245 M HA -0.113 4.367 4.480 -0.000 0.000 0.265 245 M C 1.617 177.868 176.300 -0.081 0.000 1.064 245 M CA 1.175 56.447 55.300 -0.047 0.000 1.109 245 M CB -1.827 30.778 32.600 0.008 0.000 1.396 245 M HN 0.349 nan 8.290 nan 0.000 0.430 246 N N 0.677 119.354 118.700 -0.038 0.000 2.188 246 N HA -0.035 4.705 4.740 -0.000 0.000 0.184 246 N C 1.698 177.096 175.510 -0.187 0.000 1.018 246 N CA 1.530 54.570 53.050 -0.017 0.000 0.858 246 N CB -0.004 38.548 38.487 0.110 0.000 0.989 246 N HN 0.339 nan 8.380 nan 0.000 0.426 247 A N 0.853 123.535 122.820 -0.230 0.000 1.898 247 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 247 A C 2.252 179.547 177.584 -0.483 0.000 1.181 247 A CA 0.874 52.663 52.037 -0.414 0.000 0.620 247 A CB -0.535 18.455 19.000 -0.017 0.000 0.819 247 A HN 0.111 nan 8.150 nan 0.000 0.442 248 L N -0.269 120.564 121.223 -0.651 0.000 1.994 248 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 248 L C 3.021 179.186 176.870 -1.176 0.000 1.071 248 L CA 1.948 55.954 54.840 -1.389 0.000 0.745 248 L CB -0.841 40.740 42.059 -0.797 0.000 0.892 248 L HN 0.378 nan 8.230 nan 0.000 0.431 249 A N -1.594 120.917 122.820 -0.514 0.000 1.948 249 A HA -0.314 4.006 4.320 -0.000 0.000 0.220 249 A C 2.296 179.750 177.584 -0.217 0.000 1.177 249 A CA 2.055 53.946 52.037 -0.243 0.000 0.636 249 A CB -1.010 17.938 19.000 -0.087 0.000 0.815 249 A HN 0.530 nan 8.150 nan 0.000 0.449 250 Y N 0.567 120.642 120.300 -0.374 0.000 2.130 250 Y HA -0.153 4.397 4.550 -0.000 0.000 0.287 250 Y C 1.923 177.725 175.900 -0.164 0.000 1.124 250 Y CA 2.030 59.983 58.100 -0.244 0.000 1.118 250 Y CB -0.733 37.539 38.460 -0.314 0.000 0.994 250 Y HN 0.420 nan 8.280 nan 0.000 0.497 251 F N -1.347 118.456 119.950 -0.245 0.000 2.604 251 F HA 0.067 4.594 4.527 -0.000 0.000 0.298 251 F C 1.731 177.459 175.800 -0.120 0.000 1.131 251 F CA 1.108 58.961 58.000 -0.245 0.000 1.457 251 F CB -1.447 37.573 39.000 0.033 0.000 1.095 251 F HN 0.152 nan 8.300 nan 0.000 0.574 252 H N 0.213 119.138 119.070 -0.241 0.000 2.403 252 H HA -0.065 4.491 4.556 -0.000 0.000 0.298 252 H C 2.377 177.520 175.328 -0.309 0.000 1.059 252 H CA 0.985 56.913 56.048 -0.199 0.000 1.363 252 H CB 0.058 29.671 29.762 -0.249 0.000 1.410 252 H HN 0.426 nan 8.280 nan 0.000 0.528 253 S N 0.535 116.096 115.700 -0.233 0.000 2.507 253 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 253 S C 1.517 175.746 174.600 -0.618 0.000 0.988 253 S CA 0.657 58.653 58.200 -0.340 0.000 0.944 253 S CB 0.122 63.180 63.200 -0.237 0.000 0.762 253 S HN 0.351 nan 8.310 nan 0.000 0.526 254 Q N 0.607 120.063 119.800 -0.573 0.000 2.220 254 Q HA 0.137 4.477 4.340 -0.000 0.000 0.205 254 Q C -0.514 175.221 176.000 -0.442 0.000 0.865 254 Q CA -0.020 55.435 55.803 -0.580 0.000 0.960 254 Q CB -0.263 28.226 28.738 -0.416 0.000 1.097 254 Q HN 0.781 nan 8.270 nan 0.000 0.493 255 H N -1.688 117.374 119.070 -0.013 0.000 2.839 255 H HA -0.115 4.441 4.556 -0.000 0.000 0.298 255 H C -0.527 174.858 175.328 0.095 0.000 1.224 255 H CA 0.485 56.543 56.048 0.016 0.000 1.144 255 H CB -2.600 27.152 29.762 -0.017 0.000 1.372 255 H HN -0.029 nan 8.280 nan 0.000 0.408 256 V N 1.112 121.179 119.914 0.256 0.000 2.417 256 V HA 0.412 4.532 4.120 -0.000 0.000 0.291 256 V C 0.735 177.167 176.094 0.564 0.000 1.024 256 V CA -0.860 61.632 62.300 0.320 0.000 0.861 256 V CB 2.463 34.419 31.823 0.220 0.000 0.985 256 V HN 0.125 nan 8.190 nan 0.000 0.436 257 V N 4.002 124.164 119.914 0.414 0.000 2.398 257 V HA 0.289 4.409 4.120 -0.000 0.000 0.286 257 V C 1.095 177.409 176.094 0.367 0.000 1.026 257 V CA -0.390 62.192 62.300 0.470 0.000 0.868 257 V CB 1.159 33.160 31.823 0.297 0.000 0.982 257 V HN 0.971 nan 8.190 nan 0.000 0.443 258 H N 4.303 123.556 119.070 0.304 0.000 2.333 258 H HA -0.047 4.509 4.556 -0.000 0.000 0.302 258 H C 1.441 176.772 175.328 0.006 0.000 1.075 258 H CA 2.028 58.046 56.048 -0.050 0.000 1.348 258 H CB 0.380 29.935 29.762 -0.345 0.000 1.393 258 H HN 0.797 nan 8.280 nan 0.000 0.509 259 K N -1.051 119.494 120.400 0.242 0.000 3.612 259 K HA -0.203 4.117 4.320 -0.000 0.000 0.274 259 K C -0.120 176.573 176.600 0.155 0.000 1.123 259 K CA 1.388 57.764 56.287 0.147 0.000 1.059 259 K CB -1.060 31.483 32.500 0.072 0.000 1.330 259 K HN 0.314 nan 8.250 nan 0.000 0.477 260 D N 0.346 120.927 120.400 0.302 0.000 2.865 260 D HA 0.159 4.799 4.640 -0.000 0.000 0.347 260 D C -1.119 175.258 176.300 0.129 0.000 1.498 260 D CA -0.350 53.770 54.000 0.200 0.000 0.787 260 D CB 0.406 41.275 40.800 0.114 0.000 1.190 260 D HN -0.073 nan 8.370 nan 0.000 0.445 261 L N 2.159 123.373 121.223 -0.015 0.000 2.513 261 L HA 0.251 4.591 4.340 -0.000 0.000 0.272 261 L C 0.595 177.289 176.870 -0.293 0.000 1.187 261 L CA 0.854 55.519 54.840 -0.293 0.000 0.895 261 L CB -0.117 41.817 42.059 -0.209 0.000 1.147 261 L HN 0.268 nan 8.230 nan 0.000 0.483 262 K N 2.734 122.898 120.400 -0.394 0.000 2.642 262 K HA 0.413 4.733 4.320 -0.000 0.000 0.290 262 K C -2.766 173.629 176.600 -0.341 0.000 1.006 262 K CA -1.363 54.537 56.287 -0.645 0.000 0.869 262 K CB 0.679 32.605 32.500 -0.957 0.000 1.499 262 K HN -0.036 nan 8.250 nan 0.000 0.403 263 P HA -0.244 nan 4.420 nan 0.000 0.217 263 P C 0.592 177.852 177.300 -0.066 0.000 1.148 263 P CA 1.442 64.507 63.100 -0.059 0.000 0.828 263 P CB 0.094 31.867 31.700 0.121 0.000 0.783 264 E N -1.592 118.570 120.200 -0.064 0.000 2.427 264 E HA -0.047 4.303 4.350 -0.000 0.000 0.196 264 E C 0.570 177.133 176.600 -0.062 0.000 1.028 264 E CA 0.728 57.105 56.400 -0.039 0.000 0.864 264 E CB -0.803 28.892 29.700 -0.009 0.000 0.813 264 E HN 0.265 nan 8.360 nan 0.000 0.514 265 N N 0.707 119.345 118.700 -0.103 0.000 2.279 265 N HA 0.277 5.017 4.740 -0.000 0.000 0.226 265 N C -0.568 174.868 175.510 -0.124 0.000 1.126 265 N CA 0.076 53.073 53.050 -0.089 0.000 0.846 265 N CB 0.732 39.177 38.487 -0.070 0.000 1.050 265 N HN 0.204 nan 8.380 nan 0.000 0.502 266 I N 1.232 121.717 120.570 -0.142 0.000 2.468 266 I HA 0.307 4.477 4.170 -0.000 0.000 0.285 266 I C -0.628 175.357 176.117 -0.221 0.000 1.039 266 I CA -0.511 60.679 61.300 -0.182 0.000 1.074 266 I CB 1.842 39.709 38.000 -0.222 0.000 1.228 266 I HN -0.318 nan 8.210 nan 0.000 0.436 267 L N 4.897 126.006 121.223 -0.189 0.000 2.334 267 L HA 0.580 4.919 4.340 -0.000 0.000 0.270 267 L C -0.816 175.899 176.870 -0.258 0.000 1.018 267 L CA -0.805 53.936 54.840 -0.165 0.000 0.811 267 L CB 1.496 43.535 42.059 -0.033 0.000 1.271 267 L HN 0.313 nan 8.230 nan 0.000 0.443 268 F N 0.396 120.355 119.950 0.015 0.000 2.396 268 F HA 0.163 4.690 4.527 -0.000 0.000 0.343 268 F C 1.127 176.934 175.800 0.010 0.000 1.104 268 F CA -0.166 57.842 58.000 0.013 0.000 1.161 268 F CB 1.110 40.116 39.000 0.010 0.000 1.146 268 F HN 0.487 nan 8.300 nan 0.000 0.522 269 Q N 2.040 121.958 119.800 0.196 0.000 2.020 269 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 269 Q C -0.193 175.867 176.000 0.101 0.000 0.982 269 Q CA 2.169 58.041 55.803 0.116 0.000 0.838 269 Q CB -0.151 28.640 28.738 0.089 0.000 0.899 269 Q HN 0.818 nan 8.270 nan 0.000 0.423 270 D N -3.910 116.545 120.400 0.092 0.000 2.727 270 D HA 0.236 4.876 4.640 -0.000 0.000 0.264 270 D C -0.123 176.170 176.300 -0.012 0.000 1.101 270 D CA -0.298 53.722 54.000 0.032 0.000 1.122 270 D CB 0.376 41.175 40.800 -0.001 0.000 1.390 270 D HN -0.133 nan 8.370 nan 0.000 0.606 271 T N -1.759 112.757 114.554 -0.062 0.000 3.086 271 T HA 0.305 4.655 4.350 -0.000 0.000 0.250 271 T C 0.799 175.386 174.700 -0.188 0.000 1.074 271 T CA 0.347 62.382 62.100 -0.108 0.000 0.988 271 T CB -1.205 67.625 68.868 -0.064 0.000 0.988 271 T HN 0.633 nan 8.240 nan 0.000 0.530 272 S N 2.565 118.124 115.700 -0.235 0.000 2.568 272 S HA 0.306 4.776 4.470 -0.000 0.000 0.282 272 S C -0.618 173.730 174.600 -0.419 0.000 1.338 272 S CA -1.192 56.788 58.200 -0.368 0.000 1.045 272 S CB 0.186 63.015 63.200 -0.619 0.000 0.873 272 S HN 0.151 nan 8.310 nan 0.000 0.516 273 P HA -0.141 nan 4.420 nan 0.000 0.221 273 P C 0.514 177.742 177.300 -0.120 0.000 1.145 273 P CA 1.361 64.323 63.100 -0.230 0.000 0.795 273 P CB -0.221 31.412 31.700 -0.111 0.000 0.775 274 H N -2.561 116.502 119.070 -0.013 0.000 2.487 274 H HA 0.339 4.895 4.556 -0.000 0.000 0.290 274 H C 0.137 175.503 175.328 0.064 0.000 1.081 274 H CA -0.449 55.634 56.048 0.058 0.000 1.116 274 H CB -0.179 29.605 29.762 0.037 0.000 1.560 274 H HN -0.096 nan 8.280 nan 0.000 0.548 275 S N 3.354 118.988 115.700 -0.109 0.000 2.558 275 S HA 0.123 4.593 4.470 -0.000 0.000 0.288 275 S C -1.965 172.779 174.600 0.241 0.000 1.318 275 S CA -0.946 57.274 58.200 0.033 0.000 1.056 275 S CB 0.703 63.906 63.200 0.005 0.000 0.853 275 S HN 0.387 nan 8.310 nan 0.000 0.505 276 P HA 0.296 nan 4.420 nan 0.000 0.274 276 P C -0.355 177.046 177.300 0.169 0.000 1.246 276 P CA -0.493 62.700 63.100 0.155 0.000 0.795 276 P CB 0.239 31.990 31.700 0.085 0.000 1.006 277 I N -2.020 118.578 120.570 0.046 0.000 2.577 277 I HA 0.591 4.761 4.170 -0.000 0.000 0.305 277 I C -0.250 175.847 176.117 -0.033 0.000 0.986 277 I CA -0.954 60.289 61.300 -0.095 0.000 1.189 277 I CB 1.582 39.441 38.000 -0.236 0.000 1.355 277 I HN -0.037 nan 8.210 nan 0.000 0.476 278 K N 5.997 126.367 120.400 -0.050 0.000 2.426 278 K HA 0.538 4.858 4.320 -0.000 0.000 0.254 278 K C -0.898 175.703 176.600 0.002 0.000 0.936 278 K CA -0.529 55.766 56.287 0.014 0.000 0.801 278 K CB 2.563 35.082 32.500 0.032 0.000 1.139 278 K HN 0.663 nan 8.250 nan 0.000 0.424 279 I N 5.172 125.776 120.570 0.057 0.000 2.533 279 I HA 0.140 4.310 4.170 -0.000 0.000 0.284 279 I C 0.911 177.111 176.117 0.139 0.000 1.109 279 I CA -0.227 61.092 61.300 0.031 0.000 1.412 279 I CB 0.153 38.164 38.000 0.018 0.000 1.396 279 I HN 0.512 nan 8.210 nan 0.000 0.543 280 I N 1.844 122.466 120.570 0.085 0.000 3.237 280 I HA 0.534 4.704 4.170 -0.000 0.000 0.308 280 I C -0.055 176.185 176.117 0.205 0.000 1.093 280 I CA -0.756 60.642 61.300 0.162 0.000 1.001 280 I CB 1.439 39.486 38.000 0.078 0.000 1.245 280 I HN 0.452 nan 8.210 nan 0.000 0.485 281 D N 1.268 121.777 120.400 0.181 0.000 2.699 281 D HA -0.189 4.451 4.640 -0.000 0.000 0.239 281 D C -0.711 175.558 176.300 -0.052 0.000 1.136 281 D CA 0.754 54.810 54.000 0.095 0.000 0.668 281 D CB -0.687 40.141 40.800 0.045 0.000 1.060 281 D HN 0.346 nan 8.370 nan 0.000 0.429 282 F N 0.782 120.546 119.950 -0.310 0.000 2.608 282 F HA 0.217 4.744 4.527 -0.000 0.000 0.380 282 F C 2.052 177.596 175.800 -0.427 0.000 1.083 282 F CA 0.780 58.316 58.000 -0.773 0.000 1.266 282 F CB 0.459 39.171 39.000 -0.481 0.000 1.076 282 F HN 0.026 nan 8.300 nan 0.000 0.574 283 G N 3.368 111.963 108.800 -0.343 0.000 2.380 283 G HA2 0.303 4.262 3.960 -0.000 0.000 0.242 283 G HA3 0.303 4.262 3.960 -0.000 0.000 0.242 283 G C 0.051 174.991 174.900 0.066 0.000 1.298 283 G CA -0.230 44.834 45.100 -0.060 0.000 0.878 283 G HN 0.601 nan 8.290 nan 0.000 0.542 284 L N 1.916 123.249 121.223 0.183 0.000 3.689 284 L HA 0.269 4.609 4.340 -0.000 0.000 0.344 284 L C 2.312 179.352 176.870 0.284 0.000 1.221 284 L CA 0.375 55.354 54.840 0.232 0.000 1.171 284 L CB -0.283 41.981 42.059 0.342 0.000 1.540 284 L HN 0.626 nan 8.230 nan 0.000 0.631 285 A N -0.102 122.917 122.820 0.330 0.000 1.948 285 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 285 A C 2.115 179.809 177.584 0.183 0.000 1.177 285 A CA 2.235 54.496 52.037 0.374 0.000 0.636 285 A CB -0.213 18.953 19.000 0.278 0.000 0.815 285 A HN 0.396 nan 8.150 nan 0.000 0.449 286 E N -0.023 120.222 120.200 0.076 0.000 2.153 286 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 286 E C 1.641 178.176 176.600 -0.108 0.000 0.988 286 E CA 0.920 57.316 56.400 -0.006 0.000 0.811 286 E CB -0.338 29.350 29.700 -0.019 0.000 0.746 286 E HN 0.660 nan 8.360 nan 0.000 0.466 287 L N -0.366 120.722 121.223 -0.225 0.000 2.552 287 L HA 0.078 4.418 4.340 -0.000 0.000 0.227 287 L C 0.174 176.517 176.870 -0.877 0.000 1.146 287 L CA 0.043 54.545 54.840 -0.563 0.000 0.858 287 L CB -0.148 41.462 42.059 -0.749 0.000 0.969 287 L HN 0.030 nan 8.230 nan 0.000 0.451 288 F N -1.441 118.341 119.950 -0.279 0.000 2.835 288 F HA 0.687 5.214 4.527 -0.000 0.000 0.373 288 F C 0.837 176.578 175.800 -0.099 0.000 1.209 288 F CA -0.390 57.441 58.000 -0.280 0.000 1.082 288 F CB -0.087 38.522 39.000 -0.652 0.000 1.472 288 F HN -0.234 nan 8.300 nan 0.000 0.519 302 L N -0.830 120.448 121.223 0.092 0.000 2.191 302 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 302 L C 1.767 178.516 176.870 -0.201 0.000 1.103 302 L CA 1.530 56.300 54.840 -0.116 0.000 0.769 302 L CB -0.316 41.528 42.059 -0.358 0.000 0.908 302 L HN 0.612 nan 8.230 nan 0.000 0.438 303 Y N -2.367 118.041 120.300 0.179 0.000 2.531 303 Y HA 0.280 4.830 4.550 -0.000 0.000 0.249 303 Y C 0.851 176.927 175.900 0.293 0.000 1.168 303 Y CA -0.514 57.728 58.100 0.237 0.000 1.226 303 Y CB 0.065 38.612 38.460 0.144 0.000 1.177 303 Y HN -0.020 nan 8.280 nan 0.000 0.527 304 M N 1.406 121.161 119.600 0.259 0.000 2.188 304 M HA 0.330 4.810 4.480 -0.000 0.000 0.354 304 M C 0.494 176.643 176.300 -0.252 0.000 1.342 304 M CA -0.372 54.904 55.300 -0.041 0.000 1.117 304 M CB 0.647 33.008 32.600 -0.399 0.000 1.670 304 M HN 0.262 nan 8.290 nan 0.000 0.466 305 A N 6.150 128.617 122.820 -0.587 0.000 2.425 305 A HA 0.251 4.571 4.320 -0.000 0.000 0.242 305 A C -1.806 175.323 177.584 -0.758 0.000 1.077 305 A CA -1.161 50.113 52.037 -1.271 0.000 0.781 305 A CB -0.364 18.223 19.000 -0.689 0.000 1.020 305 A HN 0.610 nan 8.150 nan 0.000 0.494 306 P HA -0.189 nan 4.420 nan 0.000 0.216 306 P C 1.251 178.469 177.300 -0.137 0.000 1.150 306 P CA 1.610 64.503 63.100 -0.345 0.000 0.837 306 P CB 0.101 31.532 31.700 -0.448 0.000 0.786 307 E N -0.160 119.902 120.200 -0.229 0.000 2.347 307 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 307 E C 1.686 178.206 176.600 -0.132 0.000 1.008 307 E CA 0.908 57.222 56.400 -0.144 0.000 0.852 307 E CB -1.199 28.413 29.700 -0.148 0.000 0.783 307 E HN 0.103 nan 8.360 nan 0.000 0.505 308 V N 0.590 120.376 119.914 -0.213 0.000 2.515 308 V HA -0.182 3.938 4.120 -0.000 0.000 0.250 308 V C 1.954 177.883 176.094 -0.274 0.000 1.058 308 V CA 1.429 63.568 62.300 -0.267 0.000 1.064 308 V CB -0.846 30.754 31.823 -0.373 0.000 0.675 308 V HN 0.102 nan 8.190 nan 0.000 0.461 309 F N 1.317 121.183 119.950 -0.140 0.000 2.365 309 F HA -0.006 4.521 4.527 -0.000 0.000 0.300 309 F C 2.092 177.839 175.800 -0.089 0.000 1.090 309 F CA 1.494 59.428 58.000 -0.109 0.000 1.408 309 F CB -0.399 38.524 39.000 -0.128 0.000 1.060 309 F HN 0.204 nan 8.300 nan 0.000 0.534 310 K N -0.146 120.288 120.400 0.057 0.000 2.832 310 K HA 0.670 4.990 4.320 -0.000 0.000 0.211 310 K C 1.167 177.754 176.600 -0.022 0.000 1.112 310 K CA 0.292 56.586 56.287 0.011 0.000 1.108 310 K CB -1.042 31.455 32.500 -0.005 0.000 0.899 310 K HN 0.255 nan 8.250 nan 0.000 0.464 311 R N 0.149 120.628 120.500 -0.035 0.000 4.016 311 R HA -0.190 4.150 4.340 -0.000 0.000 0.385 311 R C 0.392 176.663 176.300 -0.048 0.000 1.158 311 R CA 1.596 57.670 56.100 -0.042 0.000 1.117 311 R CB -2.886 27.398 30.300 -0.027 0.000 1.635 311 R HN 0.752 nan 8.270 nan 0.000 0.560 312 D N 0.599 120.963 120.400 -0.059 0.000 2.422 312 D HA 0.447 5.087 4.640 -0.000 0.000 0.227 312 D C -0.511 175.746 176.300 -0.072 0.000 1.190 312 D CA -0.007 53.957 54.000 -0.061 0.000 0.905 312 D CB 1.022 41.781 40.800 -0.068 0.000 1.034 312 D HN 0.361 nan 8.370 nan 0.000 0.507 313 V N 3.874 123.758 119.914 -0.049 0.000 2.333 313 V HA 0.474 4.594 4.120 -0.000 0.000 0.274 313 V C 0.556 176.644 176.094 -0.011 0.000 1.028 313 V CA -0.396 61.883 62.300 -0.035 0.000 0.851 313 V CB 1.201 33.014 31.823 -0.017 0.000 1.000 313 V HN 0.568 nan 8.190 nan 0.000 0.456 314 T N 3.249 117.785 114.554 -0.029 0.000 2.864 314 T HA 0.450 4.800 4.350 -0.000 0.000 0.299 314 T C 0.754 175.432 174.700 -0.037 0.000 1.166 314 T CA -0.382 61.701 62.100 -0.029 0.000 1.007 314 T CB 1.343 70.124 68.868 -0.145 0.000 1.219 314 T HN 0.443 nan 8.240 nan 0.000 0.506 315 F N 1.635 121.544 119.950 -0.068 0.000 2.269 315 F HA 0.184 4.711 4.527 -0.000 0.000 0.301 315 F C 1.926 177.630 175.800 -0.160 0.000 1.082 315 F CA 0.712 58.588 58.000 -0.208 0.000 1.360 315 F CB -0.470 38.204 39.000 -0.543 0.000 1.041 315 F HN 0.302 nan 8.300 nan 0.000 0.512 316 K N 1.336 121.250 120.400 -0.809 0.000 2.280 316 K HA -0.153 4.167 4.320 -0.000 0.000 0.202 316 K C 2.360 178.908 176.600 -0.087 0.000 1.047 316 K CA 1.369 57.384 56.287 -0.454 0.000 0.942 316 K CB -1.284 30.926 32.500 -0.483 0.000 0.739 316 K HN 0.696 nan 8.250 nan 0.000 0.457 317 C N 0.693 119.962 119.300 -0.052 0.000 2.432 317 C HA 0.001 4.461 4.460 -0.000 0.000 0.280 317 C C 1.871 176.972 174.990 0.185 0.000 1.353 317 C CA 0.265 59.314 59.018 0.051 0.000 1.766 317 C CB -0.450 27.282 27.740 -0.013 0.000 1.924 317 C HN 0.271 nan 8.230 nan 0.000 0.509 318 D N 1.719 122.251 120.400 0.220 0.000 2.144 318 D HA -0.040 4.600 4.640 -0.000 0.000 0.200 318 D C 2.278 178.727 176.300 0.249 0.000 0.978 318 D CA 1.140 55.313 54.000 0.289 0.000 0.833 318 D CB -0.213 40.877 40.800 0.483 0.000 0.961 318 D HN 0.451 nan 8.370 nan 0.000 0.470 319 I N 0.388 121.100 120.570 0.236 0.000 2.226 319 I HA -0.218 3.951 4.170 -0.000 0.000 0.245 319 I C 2.439 178.673 176.117 0.195 0.000 1.100 319 I CA 0.767 62.181 61.300 0.190 0.000 1.374 319 I CB -1.193 36.899 38.000 0.152 0.000 1.057 319 I HN 0.272 nan 8.210 nan 0.000 0.413 320 W N 2.403 123.734 121.300 0.052 0.000 2.333 320 W HA -0.226 4.434 4.660 -0.000 0.000 0.316 320 W C 2.602 179.183 176.519 0.102 0.000 1.215 320 W CA 1.955 59.337 57.345 0.062 0.000 1.278 320 W CB -0.513 28.971 29.460 0.038 0.000 1.154 320 W HN 0.084 nan 8.180 nan 0.000 0.486 321 S N 1.053 117.003 115.700 0.417 0.000 2.365 321 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 321 S C 2.153 176.862 174.600 0.182 0.000 1.039 321 S CA 2.117 60.519 58.200 0.336 0.000 1.033 321 S CB -0.951 62.415 63.200 0.276 0.000 0.887 321 S HN 0.390 nan 8.310 nan 0.000 0.447 322 A N 1.319 124.210 122.820 0.119 0.000 1.908 322 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 322 A C 2.332 179.941 177.584 0.042 0.000 1.181 322 A CA 1.901 53.978 52.037 0.066 0.000 0.627 322 A CB -1.434 17.599 19.000 0.055 0.000 0.818 322 A HN 0.543 nan 8.150 nan 0.000 0.445 323 G N -0.701 108.089 108.800 -0.017 0.000 2.422 323 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.218 323 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.218 323 G C 1.478 176.322 174.900 -0.093 0.000 1.146 323 G CA 1.225 46.264 45.100 -0.102 0.000 0.769 323 G HN 0.347 nan 8.290 nan 0.000 0.547 324 V N 0.692 120.546 119.914 -0.099 0.000 2.358 324 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 324 V C 3.019 179.247 176.094 0.223 0.000 1.047 324 V CA 1.474 63.764 62.300 -0.018 0.000 1.035 324 V CB -0.456 31.384 31.823 0.027 0.000 0.658 324 V HN 0.251 nan 8.190 nan 0.000 0.452 325 V N -0.325 119.773 119.914 0.306 0.000 2.343 325 V HA -0.354 3.766 4.120 -0.000 0.000 0.247 325 V C 2.313 178.559 176.094 0.253 0.000 1.051 325 V CA 2.571 65.080 62.300 0.347 0.000 1.036 325 V CB -0.645 31.289 31.823 0.186 0.000 0.654 325 V HN 0.554 nan 8.190 nan 0.000 0.451 326 M N -0.927 118.763 119.600 0.151 0.000 2.086 326 M HA -0.229 4.251 4.480 -0.000 0.000 0.261 326 M C 2.272 178.629 176.300 0.095 0.000 1.067 326 M CA 2.151 57.507 55.300 0.094 0.000 1.116 326 M CB -0.360 32.246 32.600 0.011 0.000 1.348 326 M HN 0.409 nan 8.290 nan 0.000 0.407 327 Y N 0.194 120.481 120.300 -0.023 0.000 2.165 327 Y HA -0.325 4.225 4.550 -0.000 0.000 0.286 327 Y C 2.016 177.972 175.900 0.093 0.000 1.155 327 Y CA 2.432 60.509 58.100 -0.039 0.000 1.164 327 Y CB -0.511 37.874 38.460 -0.126 0.000 0.978 327 Y HN 0.314 nan 8.280 nan 0.000 0.513 328 F N -0.915 119.139 119.950 0.174 0.000 2.134 328 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 328 F C 1.886 177.727 175.800 0.068 0.000 1.097 328 F CA 0.703 58.781 58.000 0.130 0.000 1.264 328 F CB -0.122 38.984 39.000 0.177 0.000 1.001 328 F HN 0.088 nan 8.300 nan 0.000 0.479 329 L N 0.290 121.561 121.223 0.081 0.000 2.083 329 L HA -0.209 4.130 4.340 -0.000 0.000 0.209 329 L C 1.961 178.829 176.870 -0.003 0.000 1.083 329 L CA 1.549 56.381 54.840 -0.013 0.000 0.752 329 L CB -0.555 41.543 42.059 0.066 0.000 0.899 329 L HN 0.184 nan 8.230 nan 0.000 0.433 330 L N -2.018 119.193 121.223 -0.020 0.000 2.375 330 L HA -0.013 4.327 4.340 -0.000 0.000 0.215 330 L C 2.069 178.868 176.870 -0.119 0.000 1.108 330 L CA 1.182 55.988 54.840 -0.057 0.000 0.830 330 L CB -0.387 41.608 42.059 -0.107 0.000 0.959 330 L HN 0.425 nan 8.230 nan 0.000 0.457 331 T N -5.843 108.620 114.554 -0.152 0.000 2.987 331 T HA 0.260 4.610 4.350 -0.000 0.000 0.248 331 T C 1.498 176.185 174.700 -0.022 0.000 0.997 331 T CA 0.619 62.626 62.100 -0.156 0.000 1.013 331 T CB 0.902 69.555 68.868 -0.358 0.000 1.077 331 T HN 0.253 nan 8.240 nan 0.000 0.483 332 G N 0.746 109.581 108.800 0.058 0.000 2.176 332 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.253 332 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.253 332 G C 0.133 175.249 174.900 0.360 0.000 0.979 332 G CA -0.078 45.094 45.100 0.120 0.000 0.641 332 G HN 0.825 nan 8.290 nan 0.000 0.530 333 C N 0.263 119.777 119.300 0.357 0.000 2.614 333 C HA 0.781 5.241 4.460 -0.000 0.000 0.320 333 C C 0.691 175.824 174.990 0.239 0.000 1.200 333 C CA -1.050 58.129 59.018 0.268 0.000 1.700 333 C CB 1.380 29.216 27.740 0.161 0.000 2.275 333 C HN 0.429 nan 8.230 nan 0.000 0.492 334 L N 3.827 124.985 121.223 -0.109 0.000 2.305 334 L HA 0.277 4.617 4.340 -0.000 0.000 0.281 334 L C -0.923 175.783 176.870 -0.273 0.000 1.085 334 L CA -1.001 53.659 54.840 -0.301 0.000 0.813 334 L CB 1.200 42.950 42.059 -0.515 0.000 1.157 334 L HN 0.578 nan 8.230 nan 0.000 0.436 335 P HA -0.160 nan 4.420 nan 0.000 0.217 335 P C 0.022 176.697 177.300 -1.043 0.000 1.150 335 P CA 1.389 63.775 63.100 -1.190 0.000 0.832 335 P CB 0.114 30.725 31.700 -1.814 0.000 0.787 336 F N 0.252 120.047 119.950 -0.258 0.000 2.451 336 F HA 0.502 5.029 4.527 -0.000 0.000 0.367 336 F C 0.980 176.701 175.800 -0.133 0.000 1.100 336 F CA -0.725 57.186 58.000 -0.147 0.000 1.171 336 F CB 0.233 39.192 39.000 -0.069 0.000 1.405 336 F HN -0.249 nan 8.300 nan 0.000 0.482 337 T N 0.694 115.240 114.554 -0.013 0.000 2.767 337 T HA 0.744 5.094 4.350 -0.000 0.000 0.284 337 T C 0.445 175.143 174.700 -0.003 0.000 0.973 337 T CA -0.502 61.577 62.100 -0.034 0.000 0.996 337 T CB 0.865 69.696 68.868 -0.061 0.000 0.927 337 T HN 0.689 nan 8.240 nan 0.000 0.456 338 G N -0.066 108.732 108.800 -0.004 0.000 2.827 338 G HA2 0.743 4.703 3.960 -0.000 0.000 0.296 338 G HA3 0.743 4.703 3.960 -0.000 0.000 0.296 338 G C 0.091 174.991 174.900 -0.000 0.000 1.362 338 G CA 0.433 45.533 45.100 -0.000 0.000 0.809 338 G HN 0.965 nan 8.290 nan 0.000 0.522 339 T N -2.025 112.529 114.554 0.001 0.000 3.339 339 T HA 0.809 5.159 4.350 -0.000 0.000 0.292 339 T C 0.462 175.166 174.700 0.007 0.000 1.012 339 T CA 1.351 63.454 62.100 0.005 0.000 0.937 339 T CB -0.603 68.267 68.868 0.004 0.000 1.164 339 T HN 1.838 nan 8.240 nan 0.000 0.509 340 S N -1.013 114.691 115.700 0.006 0.000 2.565 340 S HA 0.766 5.236 4.470 -0.000 0.000 0.274 340 S C 1.381 175.985 174.600 0.007 0.000 1.144 340 S CA 0.066 58.270 58.200 0.006 0.000 0.849 340 S CB -0.253 62.945 63.200 -0.004 0.000 1.103 340 S HN 1.093 nan 8.310 nan 0.000 0.455 341 L N 0.766 122.001 121.223 0.020 0.000 2.017 341 L HA 0.360 4.700 4.340 -0.000 0.000 0.208 341 L C 2.681 179.526 176.870 -0.042 0.000 1.073 341 L CA 3.293 58.156 54.840 0.037 0.000 0.745 341 L CB -2.318 39.787 42.059 0.076 0.000 0.894 341 L HN 1.382 nan 8.230 nan 0.000 0.432 342 E N -0.520 119.647 120.200 -0.055 0.000 2.204 342 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 342 E C 2.051 178.580 176.600 -0.119 0.000 0.990 342 E CA 1.264 57.601 56.400 -0.104 0.000 0.821 342 E CB -0.641 29.018 29.700 -0.067 0.000 0.750 342 E HN 0.892 nan 8.360 nan 0.000 0.477 343 E N -0.572 119.582 120.200 -0.076 0.000 2.072 343 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 343 E C 2.323 178.876 176.600 -0.078 0.000 0.985 343 E CA 1.146 57.508 56.400 -0.063 0.000 0.801 343 E CB -0.084 29.598 29.700 -0.031 0.000 0.750 343 E HN 0.474 nan 8.360 nan 0.000 0.452 344 V N 0.488 120.355 119.914 -0.079 0.000 2.535 344 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 344 V C 2.322 178.282 176.094 -0.223 0.000 1.045 344 V CA 2.335 64.593 62.300 -0.070 0.000 1.058 344 V CB -1.456 30.374 31.823 0.012 0.000 0.689 344 V HN 0.350 nan 8.190 nan 0.000 0.461 345 Q N -0.505 119.038 119.800 -0.428 0.000 2.084 345 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 345 Q C 2.158 177.774 176.000 -0.640 0.000 0.978 345 Q CA 3.477 58.684 55.803 -0.994 0.000 0.844 345 Q CB -1.231 26.748 28.738 -1.265 0.000 0.898 345 Q HN 1.101 nan 8.270 nan 0.000 0.426 346 Q N -0.251 119.322 119.800 -0.378 0.000 2.083 346 Q HA 0.036 4.376 4.340 -0.000 0.000 0.198 346 Q C 2.477 178.356 176.000 -0.202 0.000 0.969 346 Q CA 2.734 58.385 55.803 -0.254 0.000 0.838 346 Q CB -1.095 27.543 28.738 -0.167 0.000 0.900 346 Q HN 0.964 nan 8.270 nan 0.000 0.436 347 K N 0.409 120.712 120.400 -0.162 0.000 2.155 347 K HA 0.433 4.753 4.320 -0.000 0.000 0.203 347 K C 2.506 178.979 176.600 -0.211 0.000 1.052 347 K CA 1.536 57.782 56.287 -0.068 0.000 0.948 347 K CB -0.913 31.615 32.500 0.046 0.000 0.728 347 K HN 0.900 nan 8.250 nan 0.000 0.448 348 A N 0.624 123.167 122.820 -0.461 0.000 1.968 348 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 348 A C 2.750 180.000 177.584 -0.557 0.000 1.169 348 A CA 2.289 53.776 52.037 -0.916 0.000 0.638 348 A CB -1.123 17.546 19.000 -0.551 0.000 0.812 348 A HN 0.634 nan 8.150 nan 0.000 0.446 349 T N -2.992 111.336 114.554 -0.377 0.000 2.904 349 T HA 0.273 4.623 4.350 -0.000 0.000 0.267 349 T C 0.620 175.230 174.700 -0.151 0.000 1.059 349 T CA 1.811 63.755 62.100 -0.260 0.000 1.137 349 T CB -0.456 68.268 68.868 -0.240 0.000 0.879 349 T HN 1.284 nan 8.240 nan 0.000 0.467 350 Y N -0.971 119.258 120.300 -0.117 0.000 2.347 350 Y HA 0.678 5.228 4.550 -0.000 0.000 0.339 350 Y C -0.161 175.758 175.900 0.031 0.000 1.152 350 Y CA -0.489 57.594 58.100 -0.029 0.000 1.321 350 Y CB -0.135 38.305 38.460 -0.034 0.000 1.137 350 Y HN 0.737 nan 8.280 nan 0.000 0.486 362 L N 1.397 122.585 121.223 -0.059 0.000 2.417 362 L HA 0.733 5.073 4.340 -0.000 0.000 0.268 362 L C 1.184 178.036 176.870 -0.031 0.000 1.158 362 L CA 0.173 54.978 54.840 -0.058 0.000 0.819 362 L CB -0.387 41.594 42.059 -0.131 0.000 1.112 362 L HN 0.351 nan 8.230 nan 0.000 0.458 363 T N 0.708 115.266 114.554 0.006 0.000 2.898 363 T HA 0.316 4.666 4.350 -0.000 0.000 0.301 363 T C -1.162 173.539 174.700 0.002 0.000 1.049 363 T CA -0.590 61.529 62.100 0.032 0.000 1.095 363 T CB 0.615 69.545 68.868 0.102 0.000 0.976 363 T HN 0.687 nan 8.240 nan 0.000 0.539 364 P HA -0.240 nan 4.420 nan 0.000 0.214 364 P C 1.782 179.092 177.300 0.017 0.000 1.169 364 P CA 1.521 64.630 63.100 0.015 0.000 0.908 364 P CB -0.056 31.663 31.700 0.032 0.000 0.791 365 Q N -0.276 119.565 119.800 0.069 0.000 2.364 365 Q HA -0.025 4.315 4.340 -0.000 0.000 0.207 365 Q C 1.927 177.927 176.000 -0.001 0.000 0.970 365 Q CA 1.693 57.575 55.803 0.131 0.000 0.888 365 Q CB -1.105 27.767 28.738 0.224 0.000 0.951 365 Q HN 0.179 nan 8.270 nan 0.000 0.469 366 A N 1.281 123.979 122.820 -0.204 0.000 1.872 366 A HA -0.016 4.304 4.320 -0.000 0.000 0.214 366 A C 2.389 179.682 177.584 -0.484 0.000 1.187 366 A CA 1.240 52.856 52.037 -0.701 0.000 0.614 366 A CB -0.594 18.069 19.000 -0.562 0.000 0.826 366 A HN 0.187 nan 8.150 nan 0.000 0.442 367 V N 0.816 120.583 119.914 -0.246 0.000 2.407 367 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 367 V C 2.359 178.376 176.094 -0.128 0.000 1.055 367 V CA 2.352 64.555 62.300 -0.161 0.000 1.049 367 V CB -0.804 30.969 31.823 -0.084 0.000 0.662 367 V HN 0.649 nan 8.190 nan 0.000 0.455 368 D N 0.082 120.434 120.400 -0.080 0.000 2.123 368 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 368 D C 1.947 178.204 176.300 -0.071 0.000 0.992 368 D CA 1.425 55.430 54.000 0.008 0.000 0.833 368 D CB -0.127 40.763 40.800 0.151 0.000 0.954 368 D HN 0.333 nan 8.370 nan 0.000 0.455 369 L N 0.069 121.083 121.223 -0.349 0.000 2.072 369 L HA 0.032 4.372 4.340 -0.000 0.000 0.205 369 L C 2.291 178.964 176.870 -0.329 0.000 1.079 369 L CA 1.234 55.712 54.840 -0.603 0.000 0.752 369 L CB -0.576 40.910 42.059 -0.956 0.000 0.906 369 L HN 0.115 nan 8.230 nan 0.000 0.436 370 L N -0.480 120.556 121.223 -0.311 0.000 2.012 370 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 370 L C 2.625 179.411 176.870 -0.141 0.000 1.073 370 L CA 1.679 56.395 54.840 -0.207 0.000 0.748 370 L CB -0.570 41.397 42.059 -0.155 0.000 0.891 370 L HN 0.262 nan 8.230 nan 0.000 0.431 371 K N -0.631 119.708 120.400 -0.101 0.000 2.097 371 K HA -0.199 4.120 4.320 -0.000 0.000 0.206 371 K C 2.175 178.762 176.600 -0.023 0.000 1.049 371 K CA 1.253 57.511 56.287 -0.048 0.000 0.933 371 K CB -0.086 32.403 32.500 -0.018 0.000 0.717 371 K HN 0.413 nan 8.250 nan 0.000 0.442 372 Q N 0.156 119.941 119.800 -0.026 0.000 2.046 372 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 372 Q C 2.138 178.146 176.000 0.012 0.000 0.975 372 Q CA 1.500 57.311 55.803 0.013 0.000 0.836 372 Q CB -0.050 28.708 28.738 0.034 0.000 0.896 372 Q HN 0.352 nan 8.270 nan 0.000 0.428 373 M N 0.099 119.677 119.600 -0.037 0.000 2.229 373 M HA -0.105 4.374 4.480 -0.000 0.000 0.264 373 M C 1.297 177.571 176.300 -0.043 0.000 1.063 373 M CA 1.078 56.361 55.300 -0.027 0.000 1.114 373 M CB 0.108 32.664 32.600 -0.074 0.000 1.387 373 M HN 0.119 nan 8.290 nan 0.000 0.420 374 L N 0.242 121.382 121.223 -0.139 0.000 2.783 374 L HA 0.130 4.470 4.340 -0.000 0.000 0.236 374 L C 0.016 176.949 176.870 0.105 0.000 1.225 374 L CA -0.413 54.242 54.840 -0.308 0.000 1.026 374 L CB -0.573 41.206 42.059 -0.466 0.000 1.314 374 L HN 0.044 nan 8.230 nan 0.000 0.489 375 T N 0.451 115.119 114.554 0.190 0.000 2.834 375 T HA 0.085 4.435 4.350 -0.000 0.000 0.298 375 T C 1.508 176.397 174.700 0.315 0.000 0.966 375 T CA 0.425 62.649 62.100 0.208 0.000 1.141 375 T CB 1.507 70.448 68.868 0.122 0.000 0.905 375 T HN 0.461 nan 8.240 nan 0.000 0.535 376 K N 2.031 122.578 120.400 0.246 0.000 2.097 376 K HA 0.043 4.363 4.320 -0.000 0.000 0.206 376 K C 1.035 177.640 176.600 0.009 0.000 1.049 376 K CA 1.734 58.099 56.287 0.131 0.000 0.933 376 K CB -1.306 31.231 32.500 0.061 0.000 0.717 376 K HN 0.929 nan 8.250 nan 0.000 0.442 377 D N 1.561 121.977 120.400 0.027 0.000 2.313 377 D HA 0.363 5.003 4.640 -0.000 0.000 0.239 377 D C -1.431 174.865 176.300 -0.006 0.000 1.142 377 D CA -1.220 52.774 54.000 -0.010 0.000 0.847 377 D CB 0.764 41.562 40.800 -0.004 0.000 1.082 377 D HN 0.236 nan 8.370 nan 0.000 0.480 378 P HA -0.149 nan 4.420 nan 0.000 0.219 378 P C 1.514 178.769 177.300 -0.075 0.000 1.146 378 P CA 1.811 64.866 63.100 -0.074 0.000 0.808 378 P CB 0.182 31.803 31.700 -0.131 0.000 0.779 379 E N 0.624 120.796 120.200 -0.048 0.000 2.110 379 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 379 E C 2.196 178.795 176.600 -0.002 0.000 0.988 379 E CA 2.026 58.410 56.400 -0.027 0.000 0.804 379 E CB -1.573 28.118 29.700 -0.015 0.000 0.745 379 E HN 0.414 nan 8.360 nan 0.000 0.458 380 R N 0.263 120.769 120.500 0.010 0.000 2.317 380 R HA 0.319 4.659 4.340 -0.000 0.000 0.208 380 R C 1.566 177.891 176.300 0.042 0.000 0.914 380 R CA 0.429 56.546 56.100 0.028 0.000 1.060 380 R CB -0.578 29.741 30.300 0.031 0.000 1.015 380 R HN 0.406 nan 8.270 nan 0.000 0.498 381 R N 2.154 122.674 120.500 0.034 0.000 2.340 381 R HA 0.222 4.562 4.340 -0.000 0.000 0.300 381 R C -2.356 173.975 176.300 0.050 0.000 1.069 381 R CA -1.840 54.291 56.100 0.051 0.000 0.984 381 R CB 1.025 31.356 30.300 0.052 0.000 1.003 381 R HN 0.151 nan 8.270 nan 0.000 0.459 382 P HA 0.017 nan 4.420 nan 0.000 0.274 382 P C -0.658 176.720 177.300 0.130 0.000 1.237 382 P CA -0.289 62.873 63.100 0.103 0.000 0.793 382 P CB 1.073 32.842 31.700 0.115 0.000 0.977 383 S N 0.375 116.181 115.700 0.178 0.000 2.641 383 S HA 0.386 4.856 4.470 -0.000 0.000 0.261 383 S C 1.527 176.254 174.600 0.212 0.000 1.257 383 S CA 0.013 58.367 58.200 0.257 0.000 0.983 383 S CB 0.072 63.436 63.200 0.273 0.000 0.990 383 S HN 0.529 nan 8.310 nan 0.000 0.572 384 A N 0.857 123.820 122.820 0.238 0.000 1.873 384 A HA 0.230 4.550 4.320 -0.000 0.000 0.215 384 A C 2.400 180.049 177.584 0.109 0.000 1.186 384 A CA 1.598 53.723 52.037 0.146 0.000 0.616 384 A CB -1.737 17.312 19.000 0.081 0.000 0.823 384 A HN 1.340 nan 8.150 nan 0.000 0.442 385 A N -0.813 122.077 122.820 0.117 0.000 1.972 385 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 385 A C 2.114 179.822 177.584 0.207 0.000 1.169 385 A CA 1.718 53.830 52.037 0.125 0.000 0.635 385 A CB -0.490 18.585 19.000 0.125 0.000 0.810 385 A HN 0.672 nan 8.150 nan 0.000 0.446 386 Q N -0.759 119.161 119.800 0.199 0.000 2.049 386 Q HA -0.077 4.263 4.340 -0.000 0.000 0.198 386 Q C 2.151 178.285 176.000 0.223 0.000 0.971 386 Q CA 1.442 57.375 55.803 0.217 0.000 0.833 386 Q CB -0.262 28.575 28.738 0.165 0.000 0.896 386 Q HN 0.476 nan 8.270 nan 0.000 0.434 387 V N 1.082 121.103 119.914 0.178 0.000 2.332 387 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 387 V C 2.184 178.386 176.094 0.180 0.000 1.055 387 V CA 1.474 63.874 62.300 0.166 0.000 1.038 387 V CB -0.444 31.446 31.823 0.111 0.000 0.651 387 V HN 0.304 nan 8.190 nan 0.000 0.450 388 L N -0.731 120.563 121.223 0.118 0.000 2.129 388 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 388 L C 2.253 179.136 176.870 0.021 0.000 1.087 388 L CA 1.964 56.828 54.840 0.040 0.000 0.757 388 L CB -0.692 41.335 42.059 -0.054 0.000 0.896 388 L HN 0.418 nan 8.230 nan 0.000 0.434 389 H N -2.900 116.240 119.070 0.118 0.000 2.556 389 H HA 0.018 4.574 4.556 -0.000 0.000 0.268 389 H C 0.630 176.028 175.328 0.116 0.000 0.996 389 H CA -0.091 56.014 56.048 0.096 0.000 1.157 389 H CB -0.047 29.757 29.762 0.070 0.000 1.355 389 H HN 0.236 nan 8.280 nan 0.000 0.597 390 H N 0.556 119.732 119.070 0.177 0.000 2.790 390 H HA -0.018 4.538 4.556 -0.000 0.000 0.358 390 H C 1.363 176.788 175.328 0.163 0.000 1.103 390 H CA 0.887 57.034 56.048 0.165 0.000 1.426 390 H CB 0.971 30.839 29.762 0.176 0.000 1.424 390 H HN 0.615 nan 8.280 nan 0.000 0.599 391 E N 4.907 125.100 120.200 -0.013 0.000 2.268 391 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 391 E C 0.927 177.675 176.600 0.246 0.000 0.995 391 E CA 0.676 57.127 56.400 0.086 0.000 0.836 391 E CB -0.314 29.380 29.700 -0.010 0.000 0.763 391 E HN 0.667 nan 8.360 nan 0.000 0.491 392 W N 0.000 121.456 121.300 0.260 0.000 2.388 392 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 392 W CA 0.000 57.448 57.345 0.172 0.000 1.226 392 W CB 0.000 29.564 29.460 0.172 0.000 1.126 392 W HN 0.000 nan 8.180 nan 0.000 0.535