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 2j0n_1_B DATA FIRST_RESID 133 DATA SEQUENCE ELWAKIANSI NDINEQYLKV YEHAVSSYTQ MYQDFSAVLS SLAGWISPGG DATA SEQUENCE NDGNSVKLQV NSLKKALEEL KEKYKDKPLY PANNTVSQEQ ANKWLTELGG DATA SEQUENCE TIGKVSQKNG GYVVSINMTP IDNMLKSLDN LGGNGEVVLD NAKYQAWNAG DATA SEQUENCE FSAEDETMKN NLQTLVQKYS NANSIFDNLV KVLSSTI 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 133 E HA 0.000 nan 4.350 nan 0.000 0.291 133 E C 0.000 176.666 176.600 0.111 0.000 1.382 133 E CA 0.000 56.492 56.400 0.154 0.000 0.976 133 E CB 0.000 29.768 29.700 0.114 0.000 0.812 134 L N 2.537 123.840 121.223 0.132 0.000 3.108 134 L HA 0.385 4.741 4.340 0.026 0.000 0.251 134 L C 0.298 177.255 176.870 0.146 0.000 1.315 134 L CA -0.396 54.495 54.840 0.085 0.000 1.048 134 L CB 0.396 42.492 42.059 0.062 0.000 1.432 134 L HN 0.519 nan 8.230 nan 0.000 0.543 135 W N -1.001 120.302 121.300 0.004 0.000 2.661 135 W HA 0.254 4.907 4.660 -0.011 0.000 0.288 135 W C 1.078 177.602 176.519 0.008 0.000 1.014 135 W CA 0.558 57.906 57.345 0.004 0.000 1.396 135 W CB 0.071 29.533 29.460 0.003 0.000 0.963 135 W HN 0.136 nan 8.180 nan 0.000 0.584 136 A N 1.838 124.258 122.820 -0.666 0.000 2.067 136 A HA -0.104 4.231 4.320 0.026 0.000 0.219 136 A C 1.898 179.214 177.584 -0.446 0.000 1.158 136 A CA 1.416 53.003 52.037 -0.750 0.000 0.661 136 A CB -0.396 18.396 19.000 -0.347 0.000 0.801 136 A HN 0.031 nan 8.150 nan 0.000 0.452 137 K N -0.220 120.024 120.400 -0.260 0.000 2.062 137 K HA 0.045 4.380 4.320 0.026 0.000 0.205 137 K C 1.545 178.054 176.600 -0.153 0.000 1.051 137 K CA 0.762 56.958 56.287 -0.151 0.000 0.941 137 K CB -0.477 31.981 32.500 -0.070 0.000 0.719 137 K HN 0.370 nan 8.250 nan 0.000 0.440 138 I N 0.888 121.365 120.570 -0.154 0.000 2.202 138 I HA -0.154 4.031 4.170 0.026 0.000 0.242 138 I C 2.106 178.118 176.117 -0.175 0.000 1.091 138 I CA 1.213 62.463 61.300 -0.084 0.000 1.368 138 I CB -1.241 36.806 38.000 0.078 0.000 1.058 138 I HN 0.066 nan 8.210 nan 0.000 0.410 139 A N 0.585 123.112 122.820 -0.488 0.000 1.917 139 A HA -0.244 4.092 4.320 0.026 0.000 0.219 139 A C 2.179 179.629 177.584 -0.222 0.000 1.182 139 A CA 2.095 53.836 52.037 -0.494 0.000 0.633 139 A CB -0.782 17.625 19.000 -0.989 0.000 0.819 139 A HN 0.460 nan 8.150 nan 0.000 0.448 140 N N -0.014 118.556 118.700 -0.217 0.000 2.142 140 N HA -0.075 4.681 4.740 0.026 0.000 0.186 140 N C 1.980 177.467 175.510 -0.038 0.000 1.023 140 N CA 1.536 54.523 53.050 -0.106 0.000 0.852 140 N CB -0.414 38.010 38.487 -0.105 0.000 0.998 140 N HN 0.434 nan 8.380 nan 0.000 0.424 141 S N 0.987 116.662 115.700 -0.040 0.000 2.383 141 S HA 0.063 4.548 4.470 0.026 0.000 0.227 141 S C 2.082 176.713 174.600 0.051 0.000 1.026 141 S CA 0.463 58.665 58.200 0.003 0.000 0.981 141 S CB -0.004 63.190 63.200 -0.011 0.000 0.818 141 S HN 0.260 nan 8.310 nan 0.000 0.472 142 I N 1.631 122.230 120.570 0.047 0.000 2.163 142 I HA -0.192 3.993 4.170 0.026 0.000 0.240 142 I C 2.418 178.692 176.117 0.261 0.000 1.081 142 I CA 1.165 62.536 61.300 0.118 0.000 1.353 142 I CB -0.478 37.563 38.000 0.068 0.000 1.054 142 I HN 0.280 nan 8.210 nan 0.000 0.407 143 N N 1.171 119.970 118.700 0.164 0.000 2.094 143 N HA -0.248 4.507 4.740 0.026 0.000 0.191 143 N C 1.429 177.027 175.510 0.148 0.000 1.023 143 N CA 1.872 55.014 53.050 0.152 0.000 0.857 143 N CB -0.063 38.466 38.487 0.070 0.000 1.013 143 N HN 0.209 nan 8.380 nan 0.000 0.426 144 D N -0.285 120.188 120.400 0.122 0.000 2.219 144 D HA -0.053 4.602 4.640 0.026 0.000 0.205 144 D C 1.868 178.273 176.300 0.175 0.000 0.970 144 D CA 0.578 54.648 54.000 0.118 0.000 0.851 144 D CB -0.070 40.779 40.800 0.081 0.000 0.943 144 D HN 0.456 nan 8.370 nan 0.000 0.488 145 I N 0.634 121.352 120.570 0.246 0.000 2.353 145 I HA -0.217 3.968 4.170 0.026 0.000 0.248 145 I C 2.128 178.462 176.117 0.361 0.000 1.119 145 I CA 0.623 62.128 61.300 0.341 0.000 1.417 145 I CB -0.195 38.052 38.000 0.412 0.000 1.078 145 I HN -0.065 nan 8.210 nan 0.000 0.421 146 N N 1.186 120.052 118.700 0.277 0.000 2.104 146 N HA -0.261 4.495 4.740 0.026 0.000 0.190 146 N C 1.758 177.279 175.510 0.018 0.000 1.024 146 N CA 1.599 54.590 53.050 -0.099 0.000 0.853 146 N CB 0.014 38.470 38.487 -0.052 0.000 1.008 146 N HN 0.165 nan 8.380 nan 0.000 0.424 147 E N 0.145 120.401 120.200 0.093 0.000 2.072 147 E HA -0.031 4.335 4.350 0.026 0.000 0.190 147 E C 1.541 178.219 176.600 0.130 0.000 0.982 147 E CA 1.245 57.695 56.400 0.083 0.000 0.803 147 E CB -0.025 29.720 29.700 0.076 0.000 0.755 147 E HN 0.537 nan 8.360 nan 0.000 0.453 148 Q N -1.892 118.032 119.800 0.207 0.000 2.408 148 Q HA 0.027 4.383 4.340 0.026 0.000 0.205 148 Q C 0.800 177.093 176.000 0.488 0.000 0.919 148 Q CA 0.497 56.477 55.803 0.296 0.000 0.932 148 Q CB 0.443 29.344 28.738 0.271 0.000 1.058 148 Q HN 0.304 nan 8.270 nan 0.000 0.517 149 Y N -0.513 119.960 120.300 0.289 0.000 2.972 149 Y HA 0.091 4.659 4.550 0.029 0.000 0.229 149 Y C 1.478 177.602 175.900 0.372 0.000 0.980 149 Y CA -0.074 58.279 58.100 0.422 0.000 1.475 149 Y CB -0.314 38.338 38.460 0.320 0.000 1.459 149 Y HN -0.026 nan 8.280 nan 0.000 0.460 150 L N 1.376 122.624 121.223 0.042 0.000 2.046 150 L HA -0.074 4.281 4.340 0.026 0.000 0.208 150 L C 1.931 178.804 176.870 0.006 0.000 1.077 150 L CA 1.872 56.632 54.840 -0.132 0.000 0.747 150 L CB -0.747 41.099 42.059 -0.355 0.000 0.896 150 L HN 0.083 nan 8.230 nan 0.000 0.432 151 K N -0.786 119.610 120.400 -0.006 0.000 2.147 151 K HA -0.018 4.318 4.320 0.026 0.000 0.205 151 K C 2.089 178.677 176.600 -0.020 0.000 1.049 151 K CA 1.146 57.433 56.287 -0.001 0.000 0.936 151 K CB -0.760 31.736 32.500 -0.007 0.000 0.722 151 K HN 0.230 nan 8.250 nan 0.000 0.446 152 V N -0.045 119.822 119.914 -0.079 0.000 2.358 152 V HA -0.244 3.891 4.120 0.026 0.000 0.246 152 V C 1.941 177.859 176.094 -0.292 0.000 1.047 152 V CA 1.527 63.654 62.300 -0.289 0.000 1.035 152 V CB -0.559 30.780 31.823 -0.807 0.000 0.658 152 V HN 0.202 nan 8.190 nan 0.000 0.452 153 Y N 0.651 120.841 120.300 -0.183 0.000 2.181 153 Y HA -0.240 4.324 4.550 0.024 0.000 0.288 153 Y C 2.651 178.418 175.900 -0.221 0.000 1.146 153 Y CA 2.045 60.084 58.100 -0.100 0.000 1.164 153 Y CB -0.072 38.425 38.460 0.063 0.000 0.982 153 Y HN 0.290 nan 8.280 nan 0.000 0.515 154 E N -1.226 118.948 120.200 -0.043 0.000 2.058 154 E HA -0.311 4.055 4.350 0.026 0.000 0.194 154 E C 1.871 178.370 176.600 -0.168 0.000 0.997 154 E CA 1.641 57.897 56.400 -0.240 0.000 0.801 154 E CB -0.220 29.443 29.700 -0.061 0.000 0.746 154 E HN 0.513 nan 8.360 nan 0.000 0.450 155 H N -0.219 118.766 119.070 -0.143 0.000 2.389 155 H HA 0.029 4.600 4.556 0.025 0.000 0.299 155 H C 1.785 177.053 175.328 -0.099 0.000 1.081 155 H CA 1.504 57.484 56.048 -0.112 0.000 1.345 155 H CB 0.000 29.701 29.762 -0.102 0.000 1.393 155 H HN 0.167 nan 8.280 nan 0.000 0.520 156 A N -0.178 122.561 122.820 -0.134 0.000 1.930 156 A HA -0.093 4.242 4.320 0.026 0.000 0.217 156 A C 2.592 180.103 177.584 -0.122 0.000 1.175 156 A CA 1.516 53.474 52.037 -0.131 0.000 0.627 156 A CB -0.813 18.098 19.000 -0.147 0.000 0.815 156 A HN 0.320 nan 8.150 nan 0.000 0.443 157 V N -0.232 119.585 119.914 -0.162 0.000 2.295 157 V HA -0.217 3.919 4.120 0.026 0.000 0.246 157 V C 2.865 178.885 176.094 -0.122 0.000 1.049 157 V CA 2.318 64.528 62.300 -0.151 0.000 1.024 157 V CB -0.829 30.797 31.823 -0.329 0.000 0.648 157 V HN 0.705 nan 8.190 nan 0.000 0.447 158 S N -0.303 115.281 115.700 -0.195 0.000 2.359 158 S HA -0.225 4.261 4.470 0.026 0.000 0.224 158 S C 2.216 176.728 174.600 -0.146 0.000 1.035 158 S CA 2.250 60.351 58.200 -0.165 0.000 1.018 158 S CB -0.355 62.730 63.200 -0.191 0.000 0.876 158 S HN 0.583 nan 8.310 nan 0.000 0.448 159 S N -0.253 115.306 115.700 -0.236 0.000 2.356 159 S HA -0.053 4.432 4.470 0.026 0.000 0.223 159 S C 1.575 176.150 174.600 -0.041 0.000 1.032 159 S CA 1.396 59.519 58.200 -0.128 0.000 1.005 159 S CB -0.654 62.454 63.200 -0.154 0.000 0.867 159 S HN 0.711 nan 8.310 nan 0.000 0.449 160 Y N 2.319 122.545 120.300 -0.123 0.000 2.200 160 Y HA -0.156 4.409 4.550 0.026 0.000 0.290 160 Y C 2.717 178.571 175.900 -0.076 0.000 1.137 160 Y CA 1.615 59.649 58.100 -0.109 0.000 1.163 160 Y CB -0.750 37.652 38.460 -0.096 0.000 0.988 160 Y HN 0.188 nan 8.280 nan 0.000 0.518 161 T N 0.166 114.761 114.554 0.068 0.000 2.720 161 T HA -0.248 4.118 4.350 0.026 0.000 0.268 161 T C 1.693 176.406 174.700 0.022 0.000 1.037 161 T CA 1.902 64.040 62.100 0.063 0.000 1.144 161 T CB -0.241 68.651 68.868 0.040 0.000 0.864 161 T HN 0.459 nan 8.240 nan 0.000 0.444 162 Q N 0.093 119.882 119.800 -0.018 0.000 2.124 162 Q HA -0.012 4.343 4.340 0.026 0.000 0.202 162 Q C 2.407 178.344 176.000 -0.105 0.000 0.977 162 Q CA 1.027 56.840 55.803 0.018 0.000 0.850 162 Q CB -0.241 28.564 28.738 0.113 0.000 0.901 162 Q HN 0.367 nan 8.270 nan 0.000 0.429 163 M N -0.260 119.071 119.600 -0.448 0.000 2.099 163 M HA -0.186 4.310 4.480 0.026 0.000 0.262 163 M C 1.901 177.956 176.300 -0.410 0.000 1.067 163 M CA 1.660 56.389 55.300 -0.951 0.000 1.124 163 M CB -0.461 31.430 32.600 -1.182 0.000 1.353 163 M HN 0.239 nan 8.290 nan 0.000 0.410 164 Y N 1.412 121.481 120.300 -0.386 0.000 2.224 164 Y HA -0.278 4.287 4.550 0.026 0.000 0.289 164 Y C 2.346 178.246 175.900 0.000 0.000 1.146 164 Y CA 2.271 60.293 58.100 -0.130 0.000 1.182 164 Y CB -0.399 38.018 38.460 -0.071 0.000 0.983 164 Y HN 0.417 nan 8.280 nan 0.000 0.524 165 Q N -0.229 119.581 119.800 0.016 0.000 2.061 165 Q HA -0.227 4.128 4.340 0.026 0.000 0.204 165 Q C 1.848 177.809 176.000 -0.065 0.000 0.984 165 Q CA 1.789 57.579 55.803 -0.022 0.000 0.846 165 Q CB -0.171 28.586 28.738 0.033 0.000 0.902 165 Q HN 0.470 nan 8.270 nan 0.000 0.421 166 D N -0.156 120.232 120.400 -0.020 0.000 2.144 166 D HA -0.149 4.507 4.640 0.026 0.000 0.199 166 D C 1.527 177.836 176.300 0.015 0.000 0.984 166 D CA 0.764 54.783 54.000 0.032 0.000 0.834 166 D CB -0.212 40.677 40.800 0.149 0.000 0.955 166 D HN 0.138 nan 8.370 nan 0.000 0.465 167 F N 1.884 121.711 119.950 -0.205 0.000 2.134 167 F HA -0.163 4.379 4.527 0.026 0.000 0.299 167 F C 2.366 178.022 175.800 -0.241 0.000 1.097 167 F CA 1.109 58.978 58.000 -0.218 0.000 1.264 167 F CB -0.379 38.435 39.000 -0.310 0.000 1.001 167 F HN -0.185 nan 8.300 nan 0.000 0.479 168 S N 0.487 115.883 115.700 -0.508 0.000 2.400 168 S HA -0.182 4.304 4.470 0.026 0.000 0.232 168 S C 2.314 176.724 174.600 -0.316 0.000 1.025 168 S CA 1.026 58.922 58.200 -0.505 0.000 0.993 168 S CB -0.847 62.117 63.200 -0.393 0.000 0.808 168 S HN 0.543 nan 8.310 nan 0.000 0.478 169 A N 0.948 123.646 122.820 -0.204 0.000 1.930 169 A HA -0.009 4.327 4.320 0.026 0.000 0.217 169 A C 2.297 179.800 177.584 -0.136 0.000 1.175 169 A CA 1.253 53.212 52.037 -0.130 0.000 0.627 169 A CB -0.696 18.270 19.000 -0.055 0.000 0.815 169 A HN 0.357 nan 8.150 nan 0.000 0.443 170 V N 0.227 120.065 119.914 -0.127 0.000 2.358 170 V HA -0.233 3.903 4.120 0.026 0.000 0.246 170 V C 2.531 178.554 176.094 -0.118 0.000 1.047 170 V CA 1.807 64.089 62.300 -0.030 0.000 1.035 170 V CB -0.761 31.114 31.823 0.087 0.000 0.658 170 V HN 0.568 nan 8.190 nan 0.000 0.452 171 L N -0.154 120.891 121.223 -0.296 0.000 2.083 171 L HA -0.148 4.207 4.340 0.026 0.000 0.209 171 L C 2.549 179.309 176.870 -0.183 0.000 1.083 171 L CA 1.567 56.269 54.840 -0.230 0.000 0.752 171 L CB -0.653 41.185 42.059 -0.368 0.000 0.899 171 L HN 0.308 nan 8.230 nan 0.000 0.433 172 S N -0.853 114.720 115.700 -0.210 0.000 2.447 172 S HA -0.111 4.375 4.470 0.026 0.000 0.233 172 S C 2.108 176.546 174.600 -0.270 0.000 1.006 172 S CA 1.120 59.204 58.200 -0.193 0.000 0.957 172 S CB 0.011 63.115 63.200 -0.161 0.000 0.773 172 S HN 0.348 nan 8.310 nan 0.000 0.507 173 S N 1.236 116.702 115.700 -0.390 0.000 2.478 173 S HA 0.152 4.637 4.470 0.026 0.000 0.222 173 S C 1.646 175.669 174.600 -0.961 0.000 1.008 173 S CA 0.030 57.776 58.200 -0.757 0.000 0.928 173 S CB -0.171 62.403 63.200 -1.044 0.000 0.781 173 S HN 0.360 nan 8.310 nan 0.000 0.518 174 L N 2.570 123.508 121.223 -0.475 0.000 2.043 174 L HA -0.102 4.254 4.340 0.026 0.000 0.212 174 L C 2.320 179.132 176.870 -0.097 0.000 1.075 174 L CA 1.955 56.719 54.840 -0.126 0.000 0.752 174 L CB -0.862 41.245 42.059 0.081 0.000 0.891 174 L HN 0.270 nan 8.230 nan 0.000 0.432 175 A N -0.631 122.109 122.820 -0.134 0.000 1.978 175 A HA -0.120 4.216 4.320 0.026 0.000 0.220 175 A C 2.260 179.780 177.584 -0.106 0.000 1.170 175 A CA 1.553 53.541 52.037 -0.083 0.000 0.636 175 A CB -1.505 17.446 19.000 -0.082 0.000 0.810 175 A HN 0.559 nan 8.150 nan 0.000 0.448 176 G N -2.732 105.929 108.800 -0.232 0.000 2.650 176 G HA2 -0.065 3.911 3.960 0.026 0.000 0.214 176 G HA3 -0.065 3.911 3.960 0.026 0.000 0.214 176 G C 0.920 175.774 174.900 -0.076 0.000 1.136 176 G CA 0.414 45.388 45.100 -0.210 0.000 0.789 176 G HN 0.596 nan 8.290 nan 0.000 0.536 177 W N 0.412 121.698 121.300 -0.024 0.000 3.316 177 W HA 0.529 5.204 4.660 0.025 0.000 0.327 177 W C 0.170 176.662 176.519 -0.046 0.000 1.232 177 W CA -1.055 56.270 57.345 -0.032 0.000 1.805 177 W CB -0.009 29.435 29.460 -0.026 0.000 1.090 177 W HN -0.049 nan 8.180 nan 0.000 0.654 178 I N 1.526 122.172 120.570 0.127 0.000 2.433 178 I HA 0.232 4.418 4.170 0.026 0.000 0.292 178 I C 0.193 176.302 176.117 -0.013 0.000 1.001 178 I CA -0.293 61.028 61.300 0.035 0.000 1.119 178 I CB 1.626 39.636 38.000 0.017 0.000 1.289 178 I HN -0.313 nan 8.210 nan 0.000 0.438 179 S N 5.488 121.163 115.700 -0.041 0.000 2.618 179 S HA 0.685 5.170 4.470 0.026 0.000 0.277 179 S C -3.029 171.528 174.600 -0.071 0.000 1.138 179 S CA -1.688 56.484 58.200 -0.045 0.000 0.844 179 S CB 1.898 65.085 63.200 -0.022 0.000 1.127 179 S HN 0.159 nan 8.310 nan 0.000 0.474 180 P HA 0.301 nan 4.420 nan 0.000 0.271 180 P C 0.768 178.035 177.300 -0.054 0.000 1.216 180 P CA 0.138 63.200 63.100 -0.064 0.000 0.776 180 P CB 0.214 31.886 31.700 -0.046 0.000 0.881 181 G N 1.788 110.553 108.800 -0.058 0.000 2.467 181 G HA2 0.341 4.317 3.960 0.026 0.000 0.243 181 G HA3 0.341 4.317 3.960 0.026 0.000 0.243 181 G C 0.750 175.631 174.900 -0.031 0.000 1.521 181 G CA 0.401 45.474 45.100 -0.044 0.000 1.055 181 G HN 0.569 nan 8.290 nan 0.000 0.553 182 G N -0.742 108.043 108.800 -0.024 0.000 2.581 182 G HA2 0.144 4.119 3.960 0.026 0.000 0.194 182 G HA3 0.144 4.119 3.960 0.026 0.000 0.194 182 G C -0.017 174.874 174.900 -0.014 0.000 1.814 182 G CA -0.322 44.767 45.100 -0.019 0.000 0.745 182 G HN 0.529 nan 8.290 nan 0.000 0.802 183 N N 2.754 121.447 118.700 -0.012 0.000 2.549 183 N HA 0.300 5.056 4.740 0.026 0.000 0.267 183 N C -1.480 174.026 175.510 -0.006 0.000 1.182 183 N CA 0.418 53.463 53.050 -0.009 0.000 1.019 183 N CB 1.290 39.773 38.487 -0.007 0.000 1.380 183 N HN 0.259 nan 8.380 nan 0.000 0.505 184 D N -0.179 120.218 120.400 -0.006 0.000 2.753 184 D HA 0.520 5.175 4.640 0.026 0.000 0.224 184 D C -0.147 176.150 176.300 -0.005 0.000 1.213 184 D CA -0.604 53.392 54.000 -0.008 0.000 0.833 184 D CB 1.687 42.483 40.800 -0.007 0.000 1.607 184 D HN 0.365 nan 8.370 nan 0.000 0.463 185 G N 1.566 110.363 108.800 -0.005 0.000 4.658 185 G HA2 0.073 4.049 3.960 0.026 0.000 0.279 185 G HA3 0.073 4.049 3.960 0.026 0.000 0.279 185 G C -0.029 174.864 174.900 -0.012 0.000 0.997 185 G CA -0.419 44.675 45.100 -0.010 0.000 0.765 185 G HN 0.434 nan 8.290 nan 0.000 0.442 186 N N 1.461 120.157 118.700 -0.007 0.000 3.025 186 N HA 0.312 5.068 4.740 0.026 0.000 0.315 186 N C -0.163 175.342 175.510 -0.008 0.000 1.511 186 N CA -0.102 52.945 53.050 -0.005 0.000 1.097 186 N CB 0.370 38.861 38.487 0.006 0.000 1.395 186 N HN 0.342 nan 8.380 nan 0.000 0.511 187 S N -0.963 114.722 115.700 -0.025 0.000 2.579 187 S HA 0.498 4.983 4.470 0.026 0.000 0.272 187 S C -0.791 173.763 174.600 -0.077 0.000 1.141 187 S CA -0.766 57.414 58.200 -0.033 0.000 0.843 187 S CB 2.003 65.192 63.200 -0.019 0.000 1.122 187 S HN -0.027 nan 8.310 nan 0.000 0.468 188 V N 0.494 120.345 119.914 -0.104 0.000 2.540 188 V HA 0.715 4.851 4.120 0.026 0.000 0.302 188 V C -0.733 175.288 176.094 -0.122 0.000 1.035 188 V CA -0.690 61.500 62.300 -0.183 0.000 0.873 188 V CB 1.514 33.063 31.823 -0.457 0.000 0.992 188 V HN 1.109 nan 8.190 nan 0.000 0.428 189 K N 4.881 125.217 120.400 -0.106 0.000 2.234 189 K HA 0.593 4.928 4.320 0.026 0.000 0.277 189 K C -1.443 175.115 176.600 -0.070 0.000 1.038 189 K CA -0.720 55.524 56.287 -0.073 0.000 0.888 189 K CB 1.445 33.914 32.500 -0.052 0.000 1.091 189 K HN 0.790 nan 8.250 nan 0.000 0.467 190 L N 4.202 125.377 121.223 -0.080 0.000 2.333 190 L HA 0.262 4.618 4.340 0.026 0.000 0.280 190 L C -0.536 176.268 176.870 -0.110 0.000 1.004 190 L CA -0.194 54.592 54.840 -0.089 0.000 0.820 190 L CB 1.811 43.764 42.059 -0.178 0.000 1.247 190 L HN 0.535 nan 8.230 nan 0.000 0.416 191 Q N 4.677 124.430 119.800 -0.078 0.000 3.184 191 Q HA 0.080 4.435 4.340 0.026 0.000 0.288 191 Q C 1.520 177.347 176.000 -0.288 0.000 1.412 191 Q CA 0.274 55.976 55.803 -0.168 0.000 0.991 191 Q CB 0.156 28.784 28.738 -0.182 0.000 1.688 191 Q HN 0.783 nan 8.270 nan 0.000 0.554 192 V N -1.004 118.765 119.914 -0.241 0.000 2.546 192 V HA -0.320 3.816 4.120 0.026 0.000 0.254 192 V C 1.725 177.670 176.094 -0.248 0.000 1.076 192 V CA 2.198 64.348 62.300 -0.251 0.000 1.087 192 V CB -0.580 31.108 31.823 -0.225 0.000 0.674 192 V HN 0.409 nan 8.190 nan 0.000 0.470 193 N N 0.994 119.545 118.700 -0.248 0.000 2.171 193 N HA -0.123 4.632 4.740 0.026 0.000 0.184 193 N C 1.870 177.182 175.510 -0.330 0.000 1.021 193 N CA 1.724 54.639 53.050 -0.225 0.000 0.854 193 N CB -0.280 38.106 38.487 -0.168 0.000 0.994 193 N HN 0.495 nan 8.380 nan 0.000 0.426 194 S N 0.047 115.428 115.700 -0.531 0.000 2.382 194 S HA -0.077 4.408 4.470 0.026 0.000 0.228 194 S C 1.678 175.612 174.600 -1.110 0.000 1.027 194 S CA 0.762 58.465 58.200 -0.830 0.000 0.991 194 S CB -0.401 62.031 63.200 -1.280 0.000 0.823 194 S HN 0.371 nan 8.310 nan 0.000 0.469 195 L N 1.835 122.432 121.223 -1.044 0.000 2.056 195 L HA 0.041 4.397 4.340 0.026 0.000 0.207 195 L C 1.993 178.754 176.870 -0.180 0.000 1.078 195 L CA 1.782 56.275 54.840 -0.579 0.000 0.749 195 L CB -0.474 41.474 42.059 -0.185 0.000 0.901 195 L HN 0.075 nan 8.230 nan 0.000 0.433 196 K N -0.442 119.862 120.400 -0.160 0.000 2.026 196 K HA -0.236 4.100 4.320 0.026 0.000 0.208 196 K C 2.252 178.831 176.600 -0.035 0.000 1.048 196 K CA 1.697 57.957 56.287 -0.045 0.000 0.929 196 K CB -0.109 32.359 32.500 -0.053 0.000 0.713 196 K HN 0.237 nan 8.250 nan 0.000 0.439 197 K N 0.505 120.850 120.400 -0.092 0.000 2.063 197 K HA -0.146 4.189 4.320 0.026 0.000 0.208 197 K C 1.961 178.566 176.600 0.008 0.000 1.048 197 K CA 1.363 57.621 56.287 -0.048 0.000 0.928 197 K CB -0.089 32.365 32.500 -0.077 0.000 0.713 197 K HN 0.146 nan 8.250 nan 0.000 0.442 198 A N 0.681 123.510 122.820 0.014 0.000 1.930 198 A HA -0.109 4.226 4.320 0.026 0.000 0.217 198 A C 2.048 179.725 177.584 0.155 0.000 1.175 198 A CA 1.208 53.326 52.037 0.135 0.000 0.627 198 A CB -0.508 18.666 19.000 0.290 0.000 0.815 198 A HN 0.286 nan 8.150 nan 0.000 0.443 199 L N -0.946 120.367 121.223 0.150 0.000 2.109 199 L HA -0.152 4.204 4.340 0.026 0.000 0.207 199 L C 2.567 179.508 176.870 0.118 0.000 1.086 199 L CA 1.324 56.267 54.840 0.171 0.000 0.760 199 L CB -0.505 41.670 42.059 0.193 0.000 0.910 199 L HN 0.472 nan 8.230 nan 0.000 0.437 200 E N 0.128 120.378 120.200 0.082 0.000 2.051 200 E HA -0.220 4.145 4.350 0.026 0.000 0.192 200 E C 2.033 178.671 176.600 0.063 0.000 0.991 200 E CA 1.210 57.645 56.400 0.060 0.000 0.799 200 E CB 0.007 29.728 29.700 0.035 0.000 0.748 200 E HN 0.516 nan 8.360 nan 0.000 0.449 201 E N 0.571 120.812 120.200 0.068 0.000 2.150 201 E HA -0.187 4.179 4.350 0.026 0.000 0.193 201 E C 2.151 178.809 176.600 0.096 0.000 0.985 201 E CA 0.502 56.941 56.400 0.066 0.000 0.814 201 E CB -0.059 29.680 29.700 0.065 0.000 0.752 201 E HN 0.116 nan 8.360 nan 0.000 0.466 202 L N 1.808 123.113 121.223 0.136 0.000 2.017 202 L HA -0.166 4.189 4.340 0.026 0.000 0.208 202 L C 2.168 179.168 176.870 0.217 0.000 1.073 202 L CA 1.865 56.826 54.840 0.202 0.000 0.745 202 L CB -0.234 41.941 42.059 0.193 0.000 0.894 202 L HN -0.112 nan 8.230 nan 0.000 0.432 203 K N -0.537 119.943 120.400 0.134 0.000 2.057 203 K HA -0.199 4.136 4.320 0.026 0.000 0.207 203 K C 1.965 178.619 176.600 0.090 0.000 1.049 203 K CA 1.934 58.285 56.287 0.106 0.000 0.931 203 K CB -0.061 32.478 32.500 0.065 0.000 0.714 203 K HN 0.502 nan 8.250 nan 0.000 0.440 204 E N 0.349 120.583 120.200 0.057 0.000 2.077 204 E HA -0.219 4.146 4.350 0.026 0.000 0.193 204 E C 1.964 178.547 176.600 -0.029 0.000 0.989 204 E CA 1.141 57.550 56.400 0.015 0.000 0.800 204 E CB -0.000 29.703 29.700 0.006 0.000 0.746 204 E HN 0.200 nan 8.360 nan 0.000 0.452 205 K N 0.326 120.695 120.400 -0.051 0.000 2.147 205 K HA -0.158 4.177 4.320 0.026 0.000 0.205 205 K C 0.840 177.145 176.600 -0.491 0.000 1.049 205 K CA 1.206 57.342 56.287 -0.251 0.000 0.936 205 K CB 0.022 32.350 32.500 -0.286 0.000 0.722 205 K HN 0.140 nan 8.250 nan 0.000 0.446 206 Y N 0.351 120.645 120.300 -0.010 0.000 2.571 206 Y HA 0.205 4.770 4.550 0.025 0.000 0.275 206 Y C 1.597 177.491 175.900 -0.010 0.000 1.179 206 Y CA -0.303 57.788 58.100 -0.016 0.000 1.242 206 Y CB 0.454 38.893 38.460 -0.035 0.000 1.126 206 Y HN -0.040 nan 8.280 nan 0.000 0.524 207 K N 0.566 120.986 120.400 0.035 0.000 1.985 207 K HA -0.184 4.151 4.320 0.026 0.000 0.210 207 K C 0.380 176.989 176.600 0.015 0.000 1.047 207 K CA 1.865 58.168 56.287 0.027 0.000 0.932 207 K CB -0.110 32.391 32.500 0.002 0.000 0.716 207 K HN 0.191 nan 8.250 nan 0.000 0.439 208 D N 0.786 121.177 120.400 -0.014 0.000 2.894 208 D HA 0.080 4.736 4.640 0.026 0.000 0.248 208 D C -1.009 175.285 176.300 -0.009 0.000 1.291 208 D CA 0.071 54.062 54.000 -0.016 0.000 0.840 208 D CB 0.033 40.814 40.800 -0.032 0.000 1.044 208 D HN -0.063 nan 8.370 nan 0.000 0.484 209 K N 1.805 122.222 120.400 0.028 0.000 2.687 209 K HA 0.293 4.628 4.320 0.026 0.000 0.197 209 K C -2.646 174.025 176.600 0.118 0.000 1.049 209 K CA -1.594 54.734 56.287 0.068 0.000 1.030 209 K CB 1.854 34.397 32.500 0.072 0.000 1.261 209 K HN 0.139 nan 8.250 nan 0.000 0.565 210 P HA 0.103 nan 4.420 nan 0.000 0.272 210 P C 0.733 178.121 177.300 0.146 0.000 1.240 210 P CA -0.400 62.765 63.100 0.109 0.000 0.791 210 P CB 0.952 32.692 31.700 0.066 0.000 0.978 211 L N -0.282 121.023 121.223 0.137 0.000 2.240 211 L HA 0.067 4.422 4.340 0.026 0.000 0.211 211 L C 0.374 177.364 176.870 0.201 0.000 1.106 211 L CA 1.075 55.989 54.840 0.123 0.000 0.793 211 L CB -0.124 41.992 42.059 0.093 0.000 0.927 211 L HN 0.443 nan 8.230 nan 0.000 0.446 212 Y N -0.055 120.244 120.300 -0.003 0.000 2.465 212 Y HA 0.372 4.936 4.550 0.025 0.000 0.323 212 Y C -3.020 172.838 175.900 -0.070 0.000 1.191 212 Y CA -1.882 56.156 58.100 -0.105 0.000 1.082 212 Y CB 1.720 40.011 38.460 -0.280 0.000 1.334 212 Y HN -0.283 nan 8.280 nan 0.000 0.449 213 P HA 0.394 nan 4.420 nan 0.000 0.284 213 P C -0.292 176.742 177.300 -0.444 0.000 1.287 213 P CA 0.095 62.669 63.100 -0.878 0.000 0.824 213 P CB 1.832 32.935 31.700 -0.996 0.000 1.180 214 A N 1.570 124.056 122.820 -0.556 0.000 1.902 214 A HA -0.108 4.227 4.320 0.026 0.000 0.217 214 A C 0.695 178.068 177.584 -0.351 0.000 1.181 214 A CA 1.510 53.125 52.037 -0.704 0.000 0.623 214 A CB -1.184 17.240 19.000 -0.959 0.000 0.818 214 A HN 0.723 nan 8.150 nan 0.000 0.443 215 N N -1.980 116.543 118.700 -0.294 0.000 2.265 215 N HA 0.485 5.240 4.740 0.026 0.000 0.300 215 N C -0.361 175.044 175.510 -0.175 0.000 1.148 215 N CA -0.429 52.506 53.050 -0.190 0.000 0.772 215 N CB 1.235 39.630 38.487 -0.154 0.000 1.434 215 N HN 0.458 nan 8.380 nan 0.000 0.481 216 N N -1.210 117.417 118.700 -0.123 0.000 1.324 216 N HA -0.264 4.491 4.740 0.026 0.000 0.111 216 N C -0.862 174.580 175.510 -0.114 0.000 0.839 216 N CA 1.787 54.776 53.050 -0.101 0.000 0.856 216 N CB -0.595 37.839 38.487 -0.088 0.000 0.936 216 N HN 0.742 nan 8.380 nan 0.000 0.657 217 T N -3.649 110.850 114.554 -0.092 0.000 2.778 217 T HA 0.766 5.131 4.350 0.026 0.000 0.293 217 T C -0.339 174.332 174.700 -0.048 0.000 1.144 217 T CA -0.293 61.763 62.100 -0.074 0.000 1.010 217 T CB 1.291 70.144 68.868 -0.025 0.000 1.325 217 T HN 1.064 nan 8.240 nan 0.000 0.515 218 V N -1.694 118.231 119.914 0.017 0.000 3.165 218 V HA 0.945 5.080 4.120 0.026 0.000 0.307 218 V C 0.169 176.349 176.094 0.142 0.000 1.281 218 V CA -0.533 61.811 62.300 0.074 0.000 1.056 218 V CB 1.012 32.906 31.823 0.119 0.000 1.178 218 V HN 1.451 nan 8.190 nan 0.000 0.475 219 S N -0.964 114.811 115.700 0.124 0.000 2.616 219 S HA 0.292 4.778 4.470 0.026 0.000 0.277 219 S C 0.874 175.466 174.600 -0.013 0.000 1.234 219 S CA 0.451 58.694 58.200 0.073 0.000 1.028 219 S CB 1.300 64.522 63.200 0.038 0.000 0.988 219 S HN 0.980 nan 8.310 nan 0.000 0.522 220 Q N 0.890 120.520 119.800 -0.282 0.000 2.152 220 Q HA -0.209 4.146 4.340 0.026 0.000 0.206 220 Q C 1.840 177.695 176.000 -0.241 0.000 0.985 220 Q CA 2.163 57.587 55.803 -0.631 0.000 0.863 220 Q CB -0.180 27.917 28.738 -1.068 0.000 0.904 220 Q HN 0.931 nan 8.270 nan 0.000 0.422 221 E N -0.393 119.728 120.200 -0.132 0.000 2.158 221 E HA -0.207 4.158 4.350 0.026 0.000 0.191 221 E C 1.867 178.470 176.600 0.005 0.000 0.982 221 E CA 0.767 57.132 56.400 -0.059 0.000 0.823 221 E CB -0.210 29.463 29.700 -0.045 0.000 0.766 221 E HN 0.264 nan 8.360 nan 0.000 0.468 222 Q N 1.529 121.364 119.800 0.058 0.000 2.079 222 Q HA 0.012 4.368 4.340 0.026 0.000 0.200 222 Q C 2.156 178.302 176.000 0.243 0.000 0.974 222 Q CA 2.180 58.081 55.803 0.164 0.000 0.840 222 Q CB -0.601 28.268 28.738 0.219 0.000 0.898 222 Q HN 0.343 nan 8.270 nan 0.000 0.430 223 A N 0.534 123.493 122.820 0.232 0.000 1.902 223 A HA -0.199 4.136 4.320 0.026 0.000 0.217 223 A C 1.773 179.451 177.584 0.155 0.000 1.181 223 A CA 1.736 53.934 52.037 0.269 0.000 0.623 223 A CB -0.691 18.469 19.000 0.266 0.000 0.818 223 A HN 0.483 nan 8.150 nan 0.000 0.443 224 N N 0.333 119.076 118.700 0.071 0.000 2.244 224 N HA -0.100 4.655 4.740 0.026 0.000 0.183 224 N C 1.501 177.008 175.510 -0.005 0.000 1.016 224 N CA 1.371 54.436 53.050 0.026 0.000 0.866 224 N CB -0.265 38.215 38.487 -0.012 0.000 0.980 224 N HN 0.560 nan 8.380 nan 0.000 0.430 225 K N -0.522 119.861 120.400 -0.028 0.000 2.062 225 K HA -0.072 4.263 4.320 0.026 0.000 0.205 225 K C 1.804 178.271 176.600 -0.221 0.000 1.051 225 K CA 0.815 57.020 56.287 -0.135 0.000 0.941 225 K CB -0.233 32.161 32.500 -0.177 0.000 0.719 225 K HN 0.276 nan 8.250 nan 0.000 0.440 226 W N 1.340 122.531 121.300 -0.182 0.000 2.436 226 W HA -0.105 4.569 4.660 0.023 0.000 0.284 226 W C 2.037 178.428 176.519 -0.213 0.000 1.225 226 W CA 0.009 57.167 57.345 -0.312 0.000 1.271 226 W CB -0.208 28.827 29.460 -0.709 0.000 1.114 226 W HN 0.028 nan 8.180 nan 0.000 0.559 227 L N 0.394 121.669 121.223 0.087 0.000 1.989 227 L HA -0.218 4.138 4.340 0.026 0.000 0.211 227 L C 2.171 179.049 176.870 0.015 0.000 1.071 227 L CA 2.455 57.328 54.840 0.054 0.000 0.749 227 L CB -1.401 40.689 42.059 0.052 0.000 0.890 227 L HN -0.156 nan 8.230 nan 0.000 0.431 228 T N -0.666 113.877 114.554 -0.019 0.000 2.684 228 T HA -0.235 4.130 4.350 0.026 0.000 0.267 228 T C 1.727 176.402 174.700 -0.042 0.000 1.036 228 T CA 1.642 63.719 62.100 -0.039 0.000 1.148 228 T CB -0.278 68.551 68.868 -0.066 0.000 0.863 228 T HN 0.464 nan 8.240 nan 0.000 0.436 229 E N 0.969 121.115 120.200 -0.089 0.000 2.118 229 E HA -0.073 4.292 4.350 0.026 0.000 0.195 229 E C 1.938 178.570 176.600 0.054 0.000 0.992 229 E CA 1.169 57.527 56.400 -0.071 0.000 0.804 229 E CB -0.450 29.064 29.700 -0.310 0.000 0.741 229 E HN 0.505 nan 8.360 nan 0.000 0.458 230 L N -1.252 120.000 121.223 0.049 0.000 2.202 230 L HA 0.293 4.648 4.340 0.026 0.000 0.205 230 L C 1.018 177.897 176.870 0.015 0.000 1.083 230 L CA 0.312 55.178 54.840 0.043 0.000 0.790 230 L CB -0.227 41.831 42.059 -0.001 0.000 0.942 230 L HN 0.297 nan 8.230 nan 0.000 0.452 231 G N -1.136 107.667 108.800 0.004 0.000 2.697 231 G HA2 -0.014 3.961 3.960 0.026 0.000 0.684 231 G HA3 -0.014 3.961 3.960 0.026 0.000 0.684 231 G C 0.286 175.178 174.900 -0.012 0.000 1.274 231 G CA -0.570 44.524 45.100 -0.009 0.000 0.806 231 G HN 0.154 nan 8.290 nan 0.000 0.644 232 G N -0.476 108.319 108.800 -0.008 0.000 2.848 232 G HA2 0.248 4.224 3.960 0.026 0.000 0.208 232 G HA3 0.248 4.224 3.960 0.026 0.000 0.208 232 G C 1.452 176.347 174.900 -0.007 0.000 1.152 232 G CA 2.078 47.177 45.100 -0.001 0.000 0.789 232 G HN 0.976 nan 8.290 nan 0.000 0.531 233 T N 1.126 115.667 114.554 -0.023 0.000 2.894 233 T HA 0.071 4.436 4.350 0.026 0.000 0.258 233 T C 2.370 177.048 174.700 -0.036 0.000 1.043 233 T CA 0.484 62.566 62.100 -0.030 0.000 1.141 233 T CB 0.002 68.845 68.868 -0.043 0.000 0.873 233 T HN 0.266 nan 8.240 nan 0.000 0.449 234 I N 0.630 121.155 120.570 -0.075 0.000 2.277 234 I HA 0.184 4.369 4.170 0.026 0.000 0.243 234 I C 1.587 177.700 176.117 -0.007 0.000 1.094 234 I CA 0.554 61.775 61.300 -0.133 0.000 1.393 234 I CB -0.716 37.130 38.000 -0.257 0.000 1.078 234 I HN 0.182 nan 8.210 nan 0.000 0.417 235 G N 1.117 109.921 108.800 0.007 0.000 2.685 235 G HA2 0.545 4.521 3.960 0.026 0.000 0.298 235 G HA3 0.545 4.521 3.960 0.026 0.000 0.298 235 G C -1.086 173.847 174.900 0.055 0.000 1.277 235 G CA -0.383 44.747 45.100 0.049 0.000 0.986 235 G HN 0.075 nan 8.290 nan 0.000 0.487 236 K N 0.247 120.691 120.400 0.072 0.000 2.581 236 K HA 0.401 4.737 4.320 0.026 0.000 0.249 236 K C -1.187 175.471 176.600 0.096 0.000 0.966 236 K CA -0.561 55.769 56.287 0.072 0.000 0.811 236 K CB 2.300 34.837 32.500 0.061 0.000 1.223 236 K HN 0.295 nan 8.250 nan 0.000 0.438 237 V N 3.074 123.055 119.914 0.111 0.000 2.529 237 V HA 0.130 4.266 4.120 0.026 0.000 0.292 237 V C 0.272 176.465 176.094 0.164 0.000 1.028 237 V CA 0.267 62.666 62.300 0.164 0.000 1.074 237 V CB 0.817 32.745 31.823 0.175 0.000 0.958 237 V HN 0.809 nan 8.190 nan 0.000 0.481 238 S N 4.857 120.650 115.700 0.155 0.000 2.546 238 S HA 0.408 4.893 4.470 0.026 0.000 0.274 238 S C -0.838 173.695 174.600 -0.112 0.000 1.121 238 S CA -0.796 57.432 58.200 0.048 0.000 0.887 238 S CB 2.032 65.248 63.200 0.025 0.000 1.094 238 S HN 0.727 nan 8.310 nan 0.000 0.474 239 Q N 1.728 121.356 119.800 -0.286 0.000 2.314 239 Q HA 0.364 4.720 4.340 0.026 0.000 0.258 239 Q C -0.976 174.840 176.000 -0.306 0.000 0.954 239 Q CA 0.071 55.525 55.803 -0.582 0.000 0.890 239 Q CB 0.938 29.372 28.738 -0.508 0.000 1.210 239 Q HN 0.675 nan 8.270 nan 0.000 0.410 240 K N 3.325 123.549 120.400 -0.294 0.000 2.565 240 K HA 0.230 4.565 4.320 0.026 0.000 0.251 240 K C -0.557 175.970 176.600 -0.121 0.000 0.956 240 K CA -0.244 55.952 56.287 -0.151 0.000 0.809 240 K CB 0.819 33.261 32.500 -0.098 0.000 1.267 240 K HN 0.802 nan 8.250 nan 0.000 0.438 241 N N 1.572 120.219 118.700 -0.088 0.000 1.156 241 N HA -0.308 4.447 4.740 0.026 0.000 0.125 241 N C 0.918 176.396 175.510 -0.054 0.000 0.726 241 N CA 2.636 55.650 53.050 -0.060 0.000 0.887 241 N CB -1.234 37.227 38.487 -0.045 0.000 1.163 241 N HN 0.802 nan 8.380 nan 0.000 0.564 242 G N -0.772 108.012 108.800 -0.026 0.000 2.920 242 G HA2 0.458 4.434 3.960 0.026 0.000 0.208 242 G HA3 0.458 4.434 3.960 0.026 0.000 0.208 242 G C 0.459 175.383 174.900 0.040 0.000 1.159 242 G CA 0.995 46.097 45.100 0.003 0.000 0.784 242 G HN 0.718 nan 8.290 nan 0.000 0.535 243 G N -1.368 107.444 108.800 0.020 0.000 3.058 243 G HA2 0.551 4.526 3.960 0.026 0.000 0.282 243 G HA3 0.551 4.526 3.960 0.026 0.000 0.282 243 G C -1.835 173.090 174.900 0.040 0.000 1.248 243 G CA -0.864 44.316 45.100 0.134 0.000 0.822 243 G HN -0.045 nan 8.290 nan 0.000 0.579 244 Y N -1.019 119.293 120.300 0.020 0.000 2.524 244 Y HA 0.660 5.226 4.550 0.026 0.000 0.344 244 Y C 0.420 176.342 175.900 0.036 0.000 1.012 244 Y CA -0.891 57.231 58.100 0.036 0.000 1.068 244 Y CB 2.336 40.831 38.460 0.058 0.000 1.249 244 Y HN 0.534 nan 8.280 nan 0.000 0.468 245 V N -1.058 118.956 119.914 0.166 0.000 3.102 245 V HA 0.772 4.908 4.120 0.026 0.000 0.312 245 V C -1.440 174.768 176.094 0.190 0.000 1.135 245 V CA -1.099 61.279 62.300 0.129 0.000 1.022 245 V CB 1.799 33.643 31.823 0.036 0.000 1.056 245 V HN 0.413 nan 8.190 nan 0.000 0.436 246 V N 2.854 122.903 119.914 0.225 0.000 2.304 246 V HA 0.434 4.569 4.120 0.026 0.000 0.269 246 V C 0.671 176.851 176.094 0.142 0.000 1.036 246 V CA 0.218 62.634 62.300 0.193 0.000 0.840 246 V CB 0.359 32.309 31.823 0.212 0.000 1.036 246 V HN 1.028 nan 8.190 nan 0.000 0.466 247 S N 4.710 120.477 115.700 0.112 0.000 2.634 247 S HA 0.535 5.021 4.470 0.026 0.000 0.261 247 S C 0.210 174.873 174.600 0.105 0.000 1.271 247 S CA -0.421 57.837 58.200 0.097 0.000 0.985 247 S CB 0.894 64.138 63.200 0.075 0.000 0.968 247 S HN 0.525 nan 8.310 nan 0.000 0.568 248 I N 2.517 123.153 120.570 0.110 0.000 2.496 248 I HA 0.058 4.244 4.170 0.026 0.000 0.285 248 I C 0.519 176.692 176.117 0.092 0.000 1.080 248 I CA -0.242 61.134 61.300 0.126 0.000 1.404 248 I CB 0.301 38.348 38.000 0.079 0.000 1.403 248 I HN 0.437 nan 8.210 nan 0.000 0.539 249 N N 6.459 125.222 118.700 0.105 0.000 2.406 249 N HA 0.043 4.798 4.740 0.026 0.000 0.265 249 N C 0.236 175.765 175.510 0.033 0.000 1.203 249 N CA 0.010 53.098 53.050 0.062 0.000 0.945 249 N CB 0.687 39.207 38.487 0.054 0.000 1.165 249 N HN 0.456 nan 8.380 nan 0.000 0.485 250 M N 2.264 121.868 119.600 0.007 0.000 2.505 250 M HA 0.144 4.640 4.480 0.026 0.000 0.230 250 M C 1.432 177.708 176.300 -0.039 0.000 1.153 250 M CA 0.219 55.501 55.300 -0.030 0.000 0.997 250 M CB -0.598 31.997 32.600 -0.008 0.000 1.606 250 M HN 0.396 nan 8.290 nan 0.000 0.481 251 T N 0.974 115.512 114.554 -0.026 0.000 2.803 251 T HA -0.087 4.279 4.350 0.026 0.000 0.269 251 T C -0.919 173.748 174.700 -0.054 0.000 1.052 251 T CA 1.421 63.505 62.100 -0.028 0.000 1.136 251 T CB -0.731 68.129 68.868 -0.013 0.000 0.864 251 T HN 0.270 nan 8.240 nan 0.000 0.467 252 P HA 0.026 nan 4.420 nan 0.000 0.217 252 P C 1.362 178.570 177.300 -0.154 0.000 1.150 252 P CA 0.677 63.693 63.100 -0.141 0.000 0.832 252 P CB -0.071 31.508 31.700 -0.201 0.000 0.787 253 I N -0.316 120.167 120.570 -0.145 0.000 2.353 253 I HA -0.139 4.046 4.170 0.026 0.000 0.248 253 I C 1.627 177.735 176.117 -0.015 0.000 1.119 253 I CA 1.492 62.740 61.300 -0.086 0.000 1.417 253 I CB -1.447 36.510 38.000 -0.072 0.000 1.078 253 I HN 0.005 nan 8.210 nan 0.000 0.421 254 D N 1.122 121.511 120.400 -0.018 0.000 2.117 254 D HA -0.165 4.490 4.640 0.026 0.000 0.197 254 D C 1.831 178.140 176.300 0.016 0.000 0.987 254 D CA 1.065 55.069 54.000 0.007 0.000 0.829 254 D CB -0.183 40.618 40.800 0.002 0.000 0.961 254 D HN 0.265 nan 8.370 nan 0.000 0.460 255 N N 0.139 118.837 118.700 -0.004 0.000 2.188 255 N HA -0.056 4.699 4.740 0.026 0.000 0.184 255 N C 1.948 177.483 175.510 0.041 0.000 1.018 255 N CA 0.628 53.681 53.050 0.005 0.000 0.858 255 N CB -0.244 38.226 38.487 -0.029 0.000 0.989 255 N HN 0.280 nan 8.380 nan 0.000 0.426 256 M N 0.110 119.734 119.600 0.040 0.000 2.086 256 M HA -0.083 4.412 4.480 0.026 0.000 0.261 256 M C 1.932 178.362 176.300 0.216 0.000 1.067 256 M CA 1.246 56.635 55.300 0.148 0.000 1.116 256 M CB -0.381 32.302 32.600 0.138 0.000 1.348 256 M HN 0.054 nan 8.290 nan 0.000 0.407 257 L N -0.229 121.081 121.223 0.145 0.000 2.131 257 L HA -0.218 4.138 4.340 0.026 0.000 0.210 257 L C 2.614 179.550 176.870 0.109 0.000 1.092 257 L CA 0.852 55.767 54.840 0.125 0.000 0.759 257 L CB -0.603 41.506 42.059 0.083 0.000 0.903 257 L HN 0.194 nan 8.230 nan 0.000 0.435 258 K N 0.189 120.646 120.400 0.096 0.000 2.001 258 K HA -0.081 4.254 4.320 0.026 0.000 0.208 258 K C 2.269 178.935 176.600 0.110 0.000 1.048 258 K CA 1.684 58.019 56.287 0.081 0.000 0.932 258 K CB -0.555 31.982 32.500 0.061 0.000 0.715 258 K HN 0.100 nan 8.250 nan 0.000 0.437 259 S N 1.295 117.090 115.700 0.159 0.000 2.365 259 S HA -0.138 4.348 4.470 0.026 0.000 0.225 259 S C 1.962 176.696 174.600 0.224 0.000 1.039 259 S CA 1.497 59.834 58.200 0.229 0.000 1.033 259 S CB -0.405 63.002 63.200 0.345 0.000 0.887 259 S HN 0.254 nan 8.310 nan 0.000 0.447 260 L N 1.258 122.624 121.223 0.239 0.000 2.127 260 L HA -0.180 4.176 4.340 0.026 0.000 0.211 260 L C 2.137 179.026 176.870 0.032 0.000 1.089 260 L CA 1.087 55.992 54.840 0.109 0.000 0.757 260 L CB -0.680 41.452 42.059 0.120 0.000 0.899 260 L HN 0.221 nan 8.230 nan 0.000 0.434 261 D N 0.218 120.650 120.400 0.054 0.000 2.144 261 D HA -0.146 4.510 4.640 0.026 0.000 0.200 261 D C 1.715 178.025 176.300 0.017 0.000 0.978 261 D CA 1.045 55.059 54.000 0.025 0.000 0.833 261 D CB -0.324 40.493 40.800 0.030 0.000 0.961 261 D HN 0.424 nan 8.370 nan 0.000 0.470 262 N N 0.170 118.893 118.700 0.037 0.000 2.635 262 N HA -0.070 4.686 4.740 0.026 0.000 0.191 262 N C 1.582 177.098 175.510 0.010 0.000 1.155 262 N CA -0.091 52.978 53.050 0.032 0.000 0.927 262 N CB 0.110 38.632 38.487 0.058 0.000 0.976 262 N HN 0.212 nan 8.380 nan 0.000 0.448 263 L N -0.535 120.675 121.223 -0.021 0.000 2.072 263 L HA 0.020 4.375 4.340 0.026 0.000 0.205 263 L C 1.424 178.261 176.870 -0.055 0.000 1.079 263 L CA 0.587 55.391 54.840 -0.059 0.000 0.752 263 L CB -0.132 41.840 42.059 -0.144 0.000 0.906 263 L HN 0.125 nan 8.230 nan 0.000 0.436 264 G N -0.363 108.408 108.800 -0.048 0.000 4.138 264 G HA2 0.537 4.512 3.960 0.026 0.000 0.335 264 G HA3 0.537 4.512 3.960 0.026 0.000 0.335 264 G C -0.129 174.744 174.900 -0.045 0.000 1.517 264 G CA 0.343 45.420 45.100 -0.038 0.000 0.960 264 G HN 0.394 nan 8.290 nan 0.000 0.493 265 G N 1.079 109.842 108.800 -0.061 0.000 2.288 265 G HA2 0.038 4.014 3.960 0.026 0.000 0.227 265 G HA3 0.038 4.014 3.960 0.026 0.000 0.227 265 G C -0.202 174.645 174.900 -0.088 0.000 1.339 265 G CA -0.149 44.914 45.100 -0.062 0.000 1.057 265 G HN 0.856 nan 8.290 nan 0.000 0.470 266 N N 0.434 119.084 118.700 -0.084 0.000 2.497 266 N HA 0.402 5.157 4.740 0.026 0.000 0.284 266 N C 0.789 176.240 175.510 -0.098 0.000 1.459 266 N CA 0.415 53.415 53.050 -0.083 0.000 0.899 266 N CB 1.230 39.680 38.487 -0.061 0.000 1.316 266 N HN 2.209 nan 8.380 nan 0.000 0.500 267 G N 1.490 110.217 108.800 -0.122 0.000 2.354 267 G HA2 -0.293 3.682 3.960 0.026 0.000 0.278 267 G HA3 -0.293 3.682 3.960 0.026 0.000 0.278 267 G C -0.596 174.246 174.900 -0.097 0.000 0.953 267 G CA 0.375 45.394 45.100 -0.134 0.000 1.346 267 G HN 0.699 nan 8.290 nan 0.000 0.467 268 E N 0.297 120.449 120.200 -0.080 0.000 2.409 268 E HA 0.521 4.887 4.350 0.026 0.000 0.259 268 E C -0.499 176.058 176.600 -0.070 0.000 0.932 268 E CA -0.734 55.625 56.400 -0.069 0.000 0.809 268 E CB 1.658 31.329 29.700 -0.048 0.000 1.341 268 E HN 0.303 nan 8.360 nan 0.000 0.405 269 V N 4.293 124.155 119.914 -0.086 0.000 2.555 269 V HA 0.476 4.611 4.120 0.026 0.000 0.302 269 V C -0.441 175.609 176.094 -0.072 0.000 1.038 269 V CA -0.806 61.443 62.300 -0.084 0.000 0.887 269 V CB 1.983 33.737 31.823 -0.116 0.000 0.991 269 V HN 0.517 nan 8.190 nan 0.000 0.434 270 V N 5.951 125.834 119.914 -0.052 0.000 2.384 270 V HA 0.471 4.606 4.120 0.026 0.000 0.287 270 V C -0.562 175.519 176.094 -0.022 0.000 1.020 270 V CA -0.602 61.675 62.300 -0.039 0.000 0.850 270 V CB 1.431 33.235 31.823 -0.032 0.000 0.987 270 V HN 0.468 nan 8.190 nan 0.000 0.436 271 L N 4.583 125.804 121.223 -0.003 0.000 2.329 271 L HA 0.526 4.881 4.340 0.026 0.000 0.279 271 L C 0.093 176.994 176.870 0.052 0.000 1.014 271 L CA -0.607 54.258 54.840 0.042 0.000 0.814 271 L CB 1.702 43.833 42.059 0.120 0.000 1.257 271 L HN 0.882 nan 8.230 nan 0.000 0.424 272 D N 0.531 120.965 120.400 0.056 0.000 2.360 272 D HA 0.055 4.711 4.640 0.026 0.000 0.242 272 D C 0.784 177.141 176.300 0.095 0.000 1.184 272 D CA -0.200 53.832 54.000 0.053 0.000 0.930 272 D CB 0.624 41.449 40.800 0.042 0.000 1.161 272 D HN 0.468 nan 8.370 nan 0.000 0.447 273 N N 0.049 118.797 118.700 0.079 0.000 2.061 273 N HA -0.229 4.526 4.740 0.026 0.000 0.193 273 N C 1.783 177.380 175.510 0.145 0.000 1.030 273 N CA 2.199 55.315 53.050 0.109 0.000 0.856 273 N CB -0.258 38.270 38.487 0.069 0.000 1.023 273 N HN 0.571 nan 8.380 nan 0.000 0.424 274 A N 0.299 123.182 122.820 0.104 0.000 1.877 274 A HA -0.128 4.208 4.320 0.026 0.000 0.216 274 A C 2.093 179.747 177.584 0.116 0.000 1.186 274 A CA 1.478 53.574 52.037 0.097 0.000 0.620 274 A CB -0.393 18.648 19.000 0.067 0.000 0.822 274 A HN 0.134 nan 8.150 nan 0.000 0.443 275 K N -1.296 119.175 120.400 0.117 0.000 2.032 275 K HA -0.140 4.196 4.320 0.026 0.000 0.209 275 K C 1.822 178.525 176.600 0.171 0.000 1.048 275 K CA 1.731 58.091 56.287 0.121 0.000 0.927 275 K CB -0.634 31.923 32.500 0.096 0.000 0.712 275 K HN 0.616 nan 8.250 nan 0.000 0.441 276 Y N 1.159 121.528 120.300 0.115 0.000 2.145 276 Y HA -0.287 4.279 4.550 0.026 0.000 0.286 276 Y C 2.362 178.408 175.900 0.244 0.000 1.145 276 Y CA 1.918 60.129 58.100 0.185 0.000 1.148 276 Y CB -0.290 38.242 38.460 0.119 0.000 0.981 276 Y HN 0.109 nan 8.280 nan 0.000 0.507 277 Q N 0.495 120.440 119.800 0.242 0.000 2.297 277 Q HA -0.127 4.229 4.340 0.026 0.000 0.208 277 Q C 2.011 178.036 176.000 0.040 0.000 0.981 277 Q CA 1.633 57.522 55.803 0.143 0.000 0.876 277 Q CB -0.452 28.381 28.738 0.157 0.000 0.921 277 Q HN 0.567 nan 8.270 nan 0.000 0.446 278 A N -1.062 121.794 122.820 0.060 0.000 1.903 278 A HA -0.061 4.274 4.320 0.026 0.000 0.213 278 A C 1.825 179.427 177.584 0.029 0.000 1.185 278 A CA 0.847 52.911 52.037 0.044 0.000 0.628 278 A CB -1.179 17.863 19.000 0.069 0.000 0.830 278 A HN 0.688 nan 8.150 nan 0.000 0.446 279 W N 1.573 122.796 121.300 -0.128 0.000 2.335 279 W HA -0.206 4.470 4.660 0.026 0.000 0.311 279 W C 1.946 178.376 176.519 -0.148 0.000 1.213 279 W CA 1.880 59.142 57.345 -0.138 0.000 1.274 279 W CB -0.379 28.957 29.460 -0.207 0.000 1.148 279 W HN 0.434 nan 8.180 nan 0.000 0.498 280 N N 0.303 118.724 118.700 -0.464 0.000 2.120 280 N HA -0.215 4.541 4.740 0.026 0.000 0.188 280 N C 1.829 177.138 175.510 -0.335 0.000 1.024 280 N CA 1.854 54.522 53.050 -0.637 0.000 0.852 280 N CB -0.422 37.819 38.487 -0.410 0.000 1.003 280 N HN 0.255 nan 8.380 nan 0.000 0.424 281 A N 0.393 123.103 122.820 -0.184 0.000 1.978 281 A HA -0.048 4.288 4.320 0.026 0.000 0.220 281 A C 2.216 179.729 177.584 -0.119 0.000 1.170 281 A CA 1.890 53.866 52.037 -0.102 0.000 0.636 281 A CB -0.997 17.974 19.000 -0.049 0.000 0.810 281 A HN 0.485 nan 8.150 nan 0.000 0.448 282 G N -1.636 107.060 108.800 -0.174 0.000 2.395 282 G HA2 -0.101 3.875 3.960 0.026 0.000 0.214 282 G HA3 -0.101 3.875 3.960 0.026 0.000 0.214 282 G C 1.449 176.237 174.900 -0.187 0.000 1.177 282 G CA 0.880 45.888 45.100 -0.153 0.000 0.794 282 G HN 0.487 nan 8.290 nan 0.000 0.532 283 F N 2.409 122.051 119.950 -0.514 0.000 2.134 283 F HA -0.107 4.435 4.527 0.026 0.000 0.299 283 F C 2.853 178.509 175.800 -0.241 0.000 1.097 283 F CA 1.857 59.574 58.000 -0.471 0.000 1.264 283 F CB 0.082 38.505 39.000 -0.963 0.000 1.001 283 F HN 0.159 nan 8.300 nan 0.000 0.479 284 S N 0.610 116.299 115.700 -0.019 0.000 2.402 284 S HA -0.137 4.349 4.470 0.026 0.000 0.229 284 S C 2.304 176.874 174.600 -0.050 0.000 1.021 284 S CA 0.817 59.025 58.200 0.014 0.000 0.974 284 S CB -0.834 62.380 63.200 0.023 0.000 0.800 284 S HN 0.529 nan 8.310 nan 0.000 0.484 285 A N 2.418 125.189 122.820 -0.081 0.000 1.865 285 A HA -0.169 4.166 4.320 0.026 0.000 0.217 285 A C 2.144 179.674 177.584 -0.091 0.000 1.191 285 A CA 1.437 53.432 52.037 -0.070 0.000 0.623 285 A CB -0.523 18.434 19.000 -0.071 0.000 0.826 285 A HN 0.374 nan 8.150 nan 0.000 0.444 286 E N 0.405 120.509 120.200 -0.160 0.000 2.058 286 E HA -0.235 4.131 4.350 0.026 0.000 0.194 286 E C 1.671 178.172 176.600 -0.165 0.000 0.997 286 E CA 1.691 57.972 56.400 -0.199 0.000 0.801 286 E CB -0.673 28.846 29.700 -0.303 0.000 0.746 286 E HN 0.916 nan 8.360 nan 0.000 0.450 287 D N 0.573 120.894 120.400 -0.131 0.000 2.219 287 D HA -0.172 4.484 4.640 0.026 0.000 0.205 287 D C 1.774 178.175 176.300 0.169 0.000 0.970 287 D CA 1.143 55.225 54.000 0.137 0.000 0.851 287 D CB -0.022 40.897 40.800 0.198 0.000 0.943 287 D HN 0.021 nan 8.370 nan 0.000 0.488 288 E N -1.023 119.219 120.200 0.068 0.000 2.385 288 E HA 0.057 4.423 4.350 0.026 0.000 0.194 288 E C 1.659 178.281 176.600 0.037 0.000 1.013 288 E CA 0.548 56.990 56.400 0.070 0.000 0.866 288 E CB -0.034 29.691 29.700 0.042 0.000 0.832 288 E HN 0.214 nan 8.360 nan 0.000 0.500 289 T N 0.058 114.615 114.554 0.004 0.000 2.732 289 T HA -0.056 4.310 4.350 0.026 0.000 0.261 289 T C 1.722 176.425 174.700 0.005 0.000 1.040 289 T CA 1.095 63.187 62.100 -0.014 0.000 1.145 289 T CB -0.111 68.730 68.868 -0.044 0.000 0.866 289 T HN 0.174 nan 8.240 nan 0.000 0.427 290 M N 0.789 120.397 119.600 0.012 0.000 2.202 290 M HA -0.106 4.389 4.480 0.026 0.000 0.262 290 M C 2.370 178.744 176.300 0.122 0.000 1.063 290 M CA 1.444 56.791 55.300 0.078 0.000 1.097 290 M CB -0.267 32.285 32.600 -0.079 0.000 1.382 290 M HN 0.130 nan 8.290 nan 0.000 0.413 291 K N 0.400 120.884 120.400 0.140 0.000 2.057 291 K HA -0.198 4.138 4.320 0.026 0.000 0.206 291 K C 1.650 178.195 176.600 -0.091 0.000 1.050 291 K CA 1.727 58.000 56.287 -0.022 0.000 0.935 291 K CB -0.084 32.498 32.500 0.136 0.000 0.715 291 K HN 0.200 nan 8.250 nan 0.000 0.439 292 N N 0.863 119.544 118.700 -0.031 0.000 2.142 292 N HA -0.148 4.607 4.740 0.026 0.000 0.186 292 N C 1.421 176.883 175.510 -0.079 0.000 1.023 292 N CA 1.606 54.628 53.050 -0.047 0.000 0.852 292 N CB -0.081 38.389 38.487 -0.027 0.000 0.998 292 N HN 0.192 nan 8.380 nan 0.000 0.424 293 N N 0.506 119.157 118.700 -0.082 0.000 2.018 293 N HA -0.174 4.581 4.740 0.026 0.000 0.196 293 N C 1.586 176.949 175.510 -0.246 0.000 1.043 293 N CA 1.002 53.953 53.050 -0.166 0.000 0.856 293 N CB -0.877 37.519 38.487 -0.152 0.000 1.042 293 N HN 0.259 nan 8.380 nan 0.000 0.423 294 L N 1.500 122.617 121.223 -0.176 0.000 1.990 294 L HA -0.222 4.134 4.340 0.026 0.000 0.213 294 L C 2.072 178.856 176.870 -0.144 0.000 1.072 294 L CA 1.784 56.527 54.840 -0.162 0.000 0.755 294 L CB -0.924 40.981 42.059 -0.256 0.000 0.889 294 L HN 0.246 nan 8.230 nan 0.000 0.432 295 Q N -1.251 118.468 119.800 -0.136 0.000 2.096 295 Q HA -0.221 4.135 4.340 0.026 0.000 0.204 295 Q C 2.069 178.035 176.000 -0.058 0.000 0.982 295 Q CA 2.502 58.255 55.803 -0.082 0.000 0.850 295 Q CB -0.362 28.335 28.738 -0.068 0.000 0.901 295 Q HN 0.812 nan 8.270 nan 0.000 0.422 296 T N -0.947 113.564 114.554 -0.071 0.000 2.857 296 T HA -0.093 4.272 4.350 0.026 0.000 0.266 296 T C 1.768 176.447 174.700 -0.036 0.000 1.048 296 T CA 0.752 62.822 62.100 -0.051 0.000 1.139 296 T CB -0.221 68.614 68.868 -0.055 0.000 0.874 296 T HN 0.171 nan 8.240 nan 0.000 0.455 297 L N 1.320 122.498 121.223 -0.074 0.000 2.083 297 L HA 0.108 4.464 4.340 0.026 0.000 0.209 297 L C 2.512 179.413 176.870 0.052 0.000 1.083 297 L CA 1.298 56.118 54.840 -0.033 0.000 0.752 297 L CB -0.606 41.356 42.059 -0.162 0.000 0.899 297 L HN 0.179 nan 8.230 nan 0.000 0.433 298 V N -0.855 119.074 119.914 0.026 0.000 2.379 298 V HA -0.205 3.931 4.120 0.026 0.000 0.245 298 V C 2.613 178.757 176.094 0.083 0.000 1.044 298 V CA 1.443 63.798 62.300 0.091 0.000 1.036 298 V CB -0.580 31.274 31.823 0.052 0.000 0.664 298 V HN 0.481 nan 8.190 nan 0.000 0.453 299 Q N 0.782 120.596 119.800 0.022 0.000 2.084 299 Q HA -0.218 4.137 4.340 0.026 0.000 0.202 299 Q C 2.308 178.289 176.000 -0.031 0.000 0.978 299 Q CA 2.039 57.837 55.803 -0.008 0.000 0.844 299 Q CB -0.377 28.351 28.738 -0.015 0.000 0.898 299 Q HN 0.740 nan 8.270 nan 0.000 0.426 300 K N -0.825 119.569 120.400 -0.011 0.000 2.362 300 K HA -0.165 4.171 4.320 0.026 0.000 0.200 300 K C 1.800 178.262 176.600 -0.231 0.000 1.046 300 K CA 0.930 57.187 56.287 -0.050 0.000 0.952 300 K CB -0.203 32.333 32.500 0.061 0.000 0.753 300 K HN 0.199 nan 8.250 nan 0.000 0.466 301 Y N 0.631 120.771 120.300 -0.267 0.000 2.436 301 Y HA 0.152 4.718 4.550 0.026 0.000 0.288 301 Y C 1.948 177.690 175.900 -0.263 0.000 1.112 301 Y CA 0.838 58.703 58.100 -0.391 0.000 1.220 301 Y CB -0.107 38.283 38.460 -0.117 0.000 1.073 301 Y HN 0.024 nan 8.280 nan 0.000 0.552 302 S N 1.006 116.527 115.700 -0.298 0.000 2.382 302 S HA -0.187 4.299 4.470 0.026 0.000 0.228 302 S C 1.716 176.153 174.600 -0.272 0.000 1.027 302 S CA 1.440 59.450 58.200 -0.318 0.000 0.991 302 S CB -0.358 62.762 63.200 -0.133 0.000 0.823 302 S HN 0.531 nan 8.310 nan 0.000 0.469 303 N N 1.869 120.440 118.700 -0.215 0.000 2.106 303 N HA 0.025 4.780 4.740 0.026 0.000 0.188 303 N C 1.835 177.256 175.510 -0.148 0.000 1.029 303 N CA 1.344 54.306 53.050 -0.147 0.000 0.848 303 N CB -0.706 37.721 38.487 -0.100 0.000 1.007 303 N HN 0.390 nan 8.380 nan 0.000 0.423 304 A N 0.670 123.320 122.820 -0.284 0.000 2.024 304 A HA -0.156 4.179 4.320 0.026 0.000 0.220 304 A C 2.102 179.633 177.584 -0.088 0.000 1.164 304 A CA 1.518 53.426 52.037 -0.215 0.000 0.643 304 A CB -0.603 17.947 19.000 -0.751 0.000 0.806 304 A HN 0.270 nan 8.150 nan 0.000 0.451 305 N N -0.104 118.445 118.700 -0.252 0.000 2.171 305 N HA -0.073 4.683 4.740 0.026 0.000 0.184 305 N C 1.910 177.435 175.510 0.024 0.000 1.021 305 N CA 1.644 54.602 53.050 -0.152 0.000 0.854 305 N CB -0.182 38.106 38.487 -0.332 0.000 0.994 305 N HN 0.385 nan 8.380 nan 0.000 0.426 306 S N 0.131 115.818 115.700 -0.022 0.000 2.368 306 S HA 0.030 4.516 4.470 0.026 0.000 0.224 306 S C 2.009 176.644 174.600 0.059 0.000 1.029 306 S CA 0.571 58.778 58.200 0.012 0.000 0.988 306 S CB -0.145 63.043 63.200 -0.020 0.000 0.838 306 S HN 0.299 nan 8.310 nan 0.000 0.462 307 I N 0.459 121.087 120.570 0.096 0.000 2.286 307 I HA -0.189 3.996 4.170 0.026 0.000 0.248 307 I C 2.119 178.339 176.117 0.172 0.000 1.115 307 I CA 1.263 62.637 61.300 0.124 0.000 1.392 307 I CB -0.255 37.852 38.000 0.178 0.000 1.065 307 I HN 0.223 nan 8.210 nan 0.000 0.418 308 F N 2.024 122.057 119.950 0.138 0.000 2.128 308 F HA -0.220 4.329 4.527 0.036 0.000 0.295 308 F C 2.115 177.959 175.800 0.073 0.000 1.100 308 F CA 1.720 59.807 58.000 0.145 0.000 1.260 308 F CB -0.319 38.809 39.000 0.213 0.000 1.009 308 F HN 0.065 nan 8.300 nan 0.000 0.476 309 D N -0.067 120.390 120.400 0.095 0.000 2.178 309 D HA -0.213 4.442 4.640 0.026 0.000 0.201 309 D C 1.861 178.111 176.300 -0.084 0.000 0.980 309 D CA 1.390 55.377 54.000 -0.022 0.000 0.842 309 D CB -0.753 40.083 40.800 0.060 0.000 0.948 309 D HN 0.374 nan 8.370 nan 0.000 0.472 310 N N 0.365 119.037 118.700 -0.048 0.000 2.025 310 N HA -0.109 4.646 4.740 0.026 0.000 0.194 310 N C 1.881 177.335 175.510 -0.094 0.000 1.044 310 N CA 0.793 53.812 53.050 -0.053 0.000 0.851 310 N CB -0.286 38.185 38.487 -0.027 0.000 1.036 310 N HN 0.061 nan 8.380 nan 0.000 0.422 311 L N -0.039 121.106 121.223 -0.131 0.000 2.013 311 L HA -0.183 4.172 4.340 0.026 0.000 0.212 311 L C 2.112 178.859 176.870 -0.206 0.000 1.073 311 L CA 1.080 55.823 54.840 -0.161 0.000 0.753 311 L CB -0.422 41.524 42.059 -0.188 0.000 0.890 311 L HN 0.160 nan 8.230 nan 0.000 0.432 312 V N -0.148 119.565 119.914 -0.336 0.000 2.453 312 V HA -0.349 3.787 4.120 0.026 0.000 0.252 312 V C 2.391 178.411 176.094 -0.125 0.000 1.068 312 V CA 1.893 64.019 62.300 -0.291 0.000 1.070 312 V CB -0.460 31.143 31.823 -0.367 0.000 0.664 312 V HN 0.445 nan 8.190 nan 0.000 0.461 313 K N -0.773 119.566 120.400 -0.101 0.000 2.044 313 K HA -0.025 4.310 4.320 0.026 0.000 0.204 313 K C 1.942 178.517 176.600 -0.042 0.000 1.049 313 K CA 0.898 57.153 56.287 -0.054 0.000 0.945 313 K CB -0.268 32.206 32.500 -0.045 0.000 0.724 313 K HN 0.268 nan 8.250 nan 0.000 0.440 314 V N 1.532 121.414 119.914 -0.053 0.000 2.720 314 V HA -0.172 3.963 4.120 0.026 0.000 0.256 314 V C 1.542 177.619 176.094 -0.029 0.000 1.082 314 V CA 1.234 63.510 62.300 -0.039 0.000 1.101 314 V CB -0.259 31.537 31.823 -0.045 0.000 0.693 314 V HN 0.289 nan 8.190 nan 0.000 0.479 315 L N -1.184 120.020 121.223 -0.032 0.000 2.616 315 L HA 0.212 4.567 4.340 0.026 0.000 0.229 315 L C 2.076 178.964 176.870 0.031 0.000 1.110 315 L CA 1.015 55.851 54.840 -0.008 0.000 0.884 315 L CB -0.277 41.769 42.059 -0.022 0.000 1.115 315 L HN 0.296 nan 8.230 nan 0.000 0.481 316 S N -1.322 114.394 115.700 0.025 0.000 2.503 316 S HA 0.018 4.504 4.470 0.026 0.000 0.217 316 S C 1.947 176.562 174.600 0.024 0.000 0.999 316 S CA 0.256 58.486 58.200 0.050 0.000 0.914 316 S CB 0.396 63.614 63.200 0.030 0.000 0.782 316 S HN 0.230 nan 8.310 nan 0.000 0.520 317 S N 1.407 117.111 115.700 0.008 0.000 2.561 317 S HA -0.005 4.480 4.470 0.026 0.000 0.225 317 S C 1.621 176.225 174.600 0.008 0.000 0.977 317 S CA 0.602 58.802 58.200 0.001 0.000 0.926 317 S CB -0.249 62.946 63.200 -0.008 0.000 0.769 317 S HN 0.523 nan 8.310 nan 0.000 0.533 318 T N 1.687 116.252 114.554 0.019 0.000 3.072 318 T HA 0.201 4.567 4.350 0.026 0.000 0.266 318 T C 0.769 175.488 174.700 0.031 0.000 1.127 318 T CA 0.548 62.662 62.100 0.024 0.000 1.107 318 T CB 0.071 68.957 68.868 0.030 0.000 0.910 318 T HN 0.280 nan 8.240 nan 0.000 0.513 319 I N 0.000 120.591 120.570 0.034 0.000 2.984 319 I HA 0.000 4.185 4.170 0.026 0.000 0.288 319 I CA 0.000 61.318 61.300 0.029 0.000 1.566 319 I CB 0.000 38.023 38.000 0.038 0.000 1.214 319 I HN 0.000 nan 8.210 nan 0.000 0.494