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 3bbo_1_D DATA FIRST_RESID 116 DATA SEQUENCE RTRSKRFLEI QKLREIKQEY DLKTALSLMK QMSSTKFVET AEAHFRLNID DATA SEQUENCE PKYNDQQLRA TVSLPKGTGK TVKIAVLAQG DKIDEAKAAG ADIVGGEELI DATA SEQUENCE EQIKGGFMDF DKLIATSDMM AKVASLGRIL GPRGLMPTPK AGTVTPNVAQ DATA SEQUENCE AVEEFKKGKV EFRVDKTGIV HIPFGKLNFE EEDLLINLFA TIKSVETNKP DATA SEQUENCE TGAKGVYWKS AHISSSMGPS IRLNIRE 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 116 R HA 0.000 nan 4.340 nan 0.000 0.208 116 R C 0.000 176.302 176.300 0.004 0.000 0.893 116 R CA 0.000 56.102 56.100 0.003 0.000 0.921 116 R CB 0.000 30.302 30.300 0.002 0.000 0.687 117 T N 2.260 116.817 114.554 0.004 0.000 3.289 117 T HA 0.425 4.776 4.350 0.000 0.000 0.370 117 T C -1.757 172.947 174.700 0.007 0.000 1.546 117 T CA -0.754 61.350 62.100 0.006 0.000 1.144 117 T CB 0.944 69.816 68.868 0.006 0.000 1.379 117 T HN 0.459 nan 8.240 nan 0.000 0.478 118 R N 2.267 122.772 120.500 0.008 0.000 2.349 118 R HA 0.806 5.146 4.340 0.000 0.000 0.299 118 R C 0.122 176.430 176.300 0.014 0.000 1.027 118 R CA -0.376 55.729 56.100 0.010 0.000 0.958 118 R CB 1.400 31.705 30.300 0.009 0.000 1.047 118 R HN 0.799 nan 8.270 nan 0.000 0.468 119 S N 0.527 116.238 115.700 0.017 0.000 2.697 119 S HA 0.613 5.083 4.470 0.000 0.000 0.289 119 S C -0.321 174.301 174.600 0.037 0.000 1.149 119 S CA -1.029 57.186 58.200 0.026 0.000 0.850 119 S CB 2.308 65.522 63.200 0.023 0.000 1.151 119 S HN 0.428 nan 8.310 nan 0.000 0.491 120 K N 0.264 120.700 120.400 0.059 0.000 4.085 120 K HA 0.501 4.821 4.320 0.000 0.000 0.195 120 K C 0.540 177.206 176.600 0.110 0.000 1.134 120 K CA -0.666 55.678 56.287 0.095 0.000 1.809 120 K CB 0.124 32.701 32.500 0.128 0.000 2.561 120 K HN 0.570 nan 8.250 nan 0.000 0.604 121 R N -0.958 119.667 120.500 0.208 0.000 2.504 121 R HA 0.207 4.547 4.340 0.000 0.000 0.341 121 R C 0.779 177.043 176.300 -0.061 0.000 0.905 121 R CA 0.005 56.147 56.100 0.070 0.000 1.133 121 R CB 0.576 30.890 30.300 0.023 0.000 1.704 121 R HN 0.240 nan 8.270 nan 0.000 0.503 122 F N -0.147 119.797 119.950 -0.011 0.000 2.537 122 F HA 0.200 4.727 4.527 0.000 0.000 0.275 122 F C 1.948 177.742 175.800 -0.009 0.000 0.947 122 F CA -0.276 57.718 58.000 -0.010 0.000 1.238 122 F CB -0.484 38.511 39.000 -0.008 0.000 1.071 122 F HN -0.163 nan 8.300 nan 0.000 0.749 123 L N 0.503 121.851 121.223 0.209 0.000 2.081 123 L HA -0.267 4.073 4.340 0.000 0.000 0.212 123 L C 2.050 178.958 176.870 0.064 0.000 1.080 123 L CA 1.733 56.637 54.840 0.106 0.000 0.754 123 L CB -0.165 41.939 42.059 0.075 0.000 0.893 123 L HN 0.103 nan 8.230 nan 0.000 0.433 124 E N 0.274 120.504 120.200 0.051 0.000 2.001 124 E HA -0.218 4.132 4.350 0.000 0.000 0.195 124 E C 2.102 178.704 176.600 0.003 0.000 1.002 124 E CA 1.588 57.999 56.400 0.020 0.000 0.819 124 E CB -0.453 29.251 29.700 0.007 0.000 0.769 124 E HN 0.335 nan 8.360 nan 0.000 0.454 125 I N 1.128 121.686 120.570 -0.020 0.000 2.248 125 I HA -0.286 3.884 4.170 0.000 0.000 0.248 125 I C 2.379 178.482 176.117 -0.023 0.000 1.107 125 I CA 1.472 62.748 61.300 -0.041 0.000 1.373 125 I CB -1.129 36.818 38.000 -0.088 0.000 1.055 125 I HN 0.299 nan 8.210 nan 0.000 0.418 126 Q N 1.011 120.815 119.800 0.006 0.000 2.364 126 Q HA -0.217 4.124 4.340 0.000 0.000 0.209 126 Q C 2.148 178.158 176.000 0.017 0.000 0.977 126 Q CA 1.275 57.090 55.803 0.020 0.000 0.885 126 Q CB 0.101 28.873 28.738 0.057 0.000 0.941 126 Q HN 0.464 nan 8.270 nan 0.000 0.464 127 K N -0.404 120.005 120.400 0.015 0.000 2.242 127 K HA -0.019 4.302 4.320 0.000 0.000 0.200 127 K C 1.174 177.784 176.600 0.017 0.000 1.050 127 K CA 0.194 56.492 56.287 0.019 0.000 0.981 127 K CB 0.350 32.862 32.500 0.020 0.000 0.795 127 K HN 0.167 nan 8.250 nan 0.000 0.477 128 L N 1.600 122.825 121.223 0.004 0.000 2.599 128 L HA 0.044 4.384 4.340 0.000 0.000 0.230 128 L C 0.199 177.060 176.870 -0.016 0.000 1.141 128 L CA 0.429 55.271 54.840 0.003 0.000 0.877 128 L CB -0.207 41.847 42.059 -0.009 0.000 1.009 128 L HN 0.131 nan 8.230 nan 0.000 0.447 129 R N -1.803 118.676 120.500 -0.035 0.000 2.837 129 R HA 0.793 5.133 4.340 0.000 0.000 0.271 129 R C -0.826 175.455 176.300 -0.032 0.000 0.993 129 R CA -0.702 55.331 56.100 -0.113 0.000 0.931 129 R CB 1.044 31.246 30.300 -0.162 0.000 1.206 129 R HN -0.227 nan 8.270 nan 0.000 0.474 130 E N 1.517 121.695 120.200 -0.038 0.000 2.272 130 E HA 0.248 4.598 4.350 0.000 0.000 0.269 130 E C -0.124 176.526 176.600 0.084 0.000 0.877 130 E CA -0.760 55.703 56.400 0.106 0.000 0.755 130 E CB 2.398 32.265 29.700 0.278 0.000 1.192 130 E HN 0.613 nan 8.360 nan 0.000 0.422 131 I N 2.041 122.653 120.570 0.070 0.000 2.585 131 I HA -0.089 4.081 4.170 0.000 0.000 0.254 131 I C 1.432 177.597 176.117 0.079 0.000 1.129 131 I CA 1.168 62.504 61.300 0.060 0.000 1.455 131 I CB 0.119 38.149 38.000 0.050 0.000 1.111 131 I HN 0.410 nan 8.210 nan 0.000 0.433 132 K N 0.696 121.145 120.400 0.082 0.000 1.964 132 K HA -0.130 4.190 4.320 0.000 0.000 0.218 132 K C 0.692 177.336 176.600 0.074 0.000 1.043 132 K CA 0.700 57.026 56.287 0.064 0.000 0.966 132 K CB -0.584 31.945 32.500 0.048 0.000 0.739 132 K HN 0.387 nan 8.250 nan 0.000 0.443 133 Q N 1.625 121.475 119.800 0.084 0.000 2.342 133 Q HA -0.118 4.223 4.340 0.000 0.000 0.330 133 Q C -0.785 175.269 176.000 0.090 0.000 1.117 133 Q CA 0.659 56.473 55.803 0.019 0.000 1.010 133 Q CB 0.180 28.846 28.738 -0.121 0.000 1.204 133 Q HN 0.132 nan 8.270 nan 0.000 0.400 134 E N 2.405 122.601 120.200 -0.006 0.000 2.079 134 E HA 0.138 4.488 4.350 0.000 0.000 0.252 134 E C -1.334 175.279 176.600 0.023 0.000 0.992 134 E CA -0.163 56.258 56.400 0.034 0.000 0.829 134 E CB 0.038 29.731 29.700 -0.012 0.000 1.158 134 E HN 0.283 nan 8.360 nan 0.000 0.435 135 Y N 1.652 121.918 120.300 -0.057 0.000 2.620 135 Y HA 0.035 4.585 4.550 0.000 0.000 0.330 135 Y C 1.014 176.880 175.900 -0.057 0.000 1.186 135 Y CA -0.538 57.533 58.100 -0.049 0.000 1.467 135 Y CB 0.074 38.508 38.460 -0.043 0.000 1.262 135 Y HN 0.419 nan 8.280 nan 0.000 0.550 136 D N 1.051 121.486 120.400 0.059 0.000 2.478 136 D HA 0.126 4.766 4.640 0.000 0.000 0.274 136 D C 1.054 177.367 176.300 0.021 0.000 1.234 136 D CA -0.570 53.439 54.000 0.015 0.000 1.069 136 D CB 0.516 41.303 40.800 -0.023 0.000 1.113 136 D HN 0.353 nan 8.370 nan 0.000 0.571 137 L N -0.212 121.004 121.223 -0.012 0.000 1.994 137 L HA -0.105 4.235 4.340 0.000 0.000 0.208 137 L C 1.942 178.796 176.870 -0.027 0.000 1.071 137 L CA 1.887 56.711 54.840 -0.028 0.000 0.745 137 L CB -0.746 41.281 42.059 -0.054 0.000 0.892 137 L HN 0.434 nan 8.230 nan 0.000 0.431 138 K N -1.457 118.922 120.400 -0.035 0.000 2.147 138 K HA -0.106 4.214 4.320 0.000 0.000 0.205 138 K C 1.846 178.449 176.600 0.005 0.000 1.049 138 K CA 1.758 58.029 56.287 -0.027 0.000 0.936 138 K CB -0.342 32.133 32.500 -0.041 0.000 0.722 138 K HN 0.415 nan 8.250 nan 0.000 0.446 139 T N 0.979 115.549 114.554 0.026 0.000 2.770 139 T HA -0.045 4.305 4.350 0.000 0.000 0.263 139 T C 1.875 176.654 174.700 0.132 0.000 1.039 139 T CA 1.190 63.336 62.100 0.076 0.000 1.142 139 T CB -0.118 68.795 68.868 0.074 0.000 0.868 139 T HN 0.270 nan 8.240 nan 0.000 0.435 140 A N 0.698 123.590 122.820 0.119 0.000 2.239 140 A HA 0.213 4.533 4.320 0.000 0.000 0.209 140 A C 1.988 179.597 177.584 0.040 0.000 1.171 140 A CA 0.399 52.480 52.037 0.074 0.000 0.768 140 A CB -0.600 18.427 19.000 0.044 0.000 0.790 140 A HN 0.368 nan 8.150 nan 0.000 0.478 141 L N 0.269 121.514 121.223 0.037 0.000 2.071 141 L HA -0.008 4.332 4.340 0.000 0.000 0.201 141 L C 2.391 179.285 176.870 0.039 0.000 1.076 141 L CA 2.615 57.472 54.840 0.028 0.000 0.755 141 L CB -0.613 41.452 42.059 0.010 0.000 0.915 141 L HN 0.348 nan 8.230 nan 0.000 0.445 142 S N -1.173 114.550 115.700 0.038 0.000 2.786 142 S HA 0.012 4.482 4.470 0.000 0.000 0.223 142 S C 1.328 175.949 174.600 0.035 0.000 0.956 142 S CA 0.636 58.858 58.200 0.037 0.000 0.961 142 S CB -0.337 62.883 63.200 0.033 0.000 0.784 142 S HN 0.385 nan 8.310 nan 0.000 0.519 143 L N 0.842 122.084 121.223 0.031 0.000 2.600 143 L HA 0.453 4.793 4.340 0.000 0.000 0.213 143 L C 2.019 178.882 176.870 -0.011 0.000 1.045 143 L CA 0.926 55.769 54.840 0.006 0.000 0.863 143 L CB -0.417 41.633 42.059 -0.015 0.000 1.189 143 L HN 0.404 nan 8.230 nan 0.000 0.484 144 M N -0.367 119.238 119.600 0.007 0.000 2.279 144 M HA -0.142 4.338 4.480 0.000 0.000 0.264 144 M C 1.753 178.069 176.300 0.027 0.000 1.062 144 M CA 2.165 57.477 55.300 0.020 0.000 1.099 144 M CB -0.829 31.815 32.600 0.073 0.000 1.394 144 M HN 0.270 nan 8.290 nan 0.000 0.426 145 K N 0.669 121.091 120.400 0.037 0.000 2.228 145 K HA -0.048 4.272 4.320 0.000 0.000 0.202 145 K C 1.571 178.179 176.600 0.012 0.000 1.051 145 K CA 1.062 57.371 56.287 0.038 0.000 0.960 145 K CB -0.330 32.201 32.500 0.051 0.000 0.743 145 K HN 0.540 nan 8.250 nan 0.000 0.458 146 Q N 0.274 120.075 119.800 0.002 0.000 2.451 146 Q HA 0.152 4.492 4.340 0.000 0.000 0.206 146 Q C 1.187 177.170 176.000 -0.029 0.000 0.947 146 Q CA 0.556 56.353 55.803 -0.010 0.000 0.937 146 Q CB 0.082 28.816 28.738 -0.006 0.000 1.025 146 Q HN 0.402 nan 8.270 nan 0.000 0.511 147 M N -0.190 119.390 119.600 -0.033 0.000 2.419 147 M HA 0.076 4.557 4.480 0.000 0.000 0.252 147 M C 0.425 176.688 176.300 -0.062 0.000 1.143 147 M CA 0.103 55.370 55.300 -0.055 0.000 0.985 147 M CB 0.767 33.332 32.600 -0.059 0.000 1.489 147 M HN -0.031 nan 8.290 nan 0.000 0.484 148 S N -1.382 114.289 115.700 -0.048 0.000 2.457 148 S HA 0.255 4.725 4.470 0.000 0.000 0.237 148 S C 0.280 174.833 174.600 -0.077 0.000 1.213 148 S CA -0.671 57.495 58.200 -0.057 0.000 1.218 148 S CB -0.030 63.158 63.200 -0.020 0.000 0.922 148 S HN 0.115 nan 8.310 nan 0.000 0.488 149 S N 2.505 118.151 115.700 -0.089 0.000 3.122 149 S HA 0.213 4.684 4.470 0.000 0.000 0.249 149 S C 0.193 174.714 174.600 -0.131 0.000 1.334 149 S CA -0.222 57.923 58.200 -0.092 0.000 1.251 149 S CB -0.360 62.794 63.200 -0.076 0.000 1.034 149 S HN 0.679 nan 8.310 nan 0.000 0.478 150 T N 1.489 115.935 114.554 -0.179 0.000 2.942 150 T HA 0.403 4.753 4.350 0.000 0.000 0.289 150 T C 0.179 174.641 174.700 -0.395 0.000 1.044 150 T CA -0.906 61.030 62.100 -0.274 0.000 1.023 150 T CB 1.224 69.903 68.868 -0.315 0.000 1.123 150 T HN 0.146 nan 8.240 nan 0.000 0.512 151 K N 1.380 121.477 120.400 -0.506 0.000 2.402 151 K HA 0.250 4.570 4.320 0.000 0.000 0.265 151 K C 0.479 176.522 176.600 -0.929 0.000 0.978 151 K CA 0.037 56.005 56.287 -0.532 0.000 0.913 151 K CB -0.544 31.732 32.500 -0.373 0.000 0.954 151 K HN 0.584 nan 8.250 nan 0.000 0.511 152 F N -1.223 118.729 119.950 0.003 0.000 1.376 152 F HA -0.326 4.202 4.527 0.000 0.000 0.066 152 F C -0.225 175.582 175.800 0.011 0.000 0.132 152 F CA 0.205 58.209 58.000 0.006 0.000 0.283 152 F CB -1.937 37.068 39.000 0.008 0.000 0.714 152 F HN 0.337 nan 8.300 nan 0.000 0.665 153 V N -0.818 119.423 119.914 0.545 0.000 2.406 153 V HA 0.539 4.659 4.120 0.000 0.000 0.272 153 V C -0.021 176.339 176.094 0.444 0.000 1.043 153 V CA -0.369 62.135 62.300 0.339 0.000 0.915 153 V CB 1.066 33.018 31.823 0.215 0.000 0.988 153 V HN 0.966 nan 8.190 nan 0.000 0.466 154 E N 3.206 123.554 120.200 0.247 0.000 2.277 154 E HA 0.417 4.767 4.350 0.000 0.000 0.274 154 E C -0.268 176.410 176.600 0.130 0.000 1.022 154 E CA -0.560 55.965 56.400 0.208 0.000 0.853 154 E CB 1.646 31.390 29.700 0.073 0.000 1.086 154 E HN 0.918 nan 8.360 nan 0.000 0.397 155 T N 1.512 116.117 114.554 0.084 0.000 2.909 155 T HA 0.562 4.912 4.350 0.000 0.000 0.286 155 T C -0.867 173.772 174.700 -0.102 0.000 1.002 155 T CA -0.417 61.677 62.100 -0.010 0.000 1.074 155 T CB 0.860 69.713 68.868 -0.024 0.000 0.984 155 T HN 0.469 nan 8.240 nan 0.000 0.495 156 A N 4.476 127.141 122.820 -0.258 0.000 2.258 156 A HA 0.629 4.949 4.320 0.000 0.000 0.316 156 A C 0.101 177.242 177.584 -0.738 0.000 1.279 156 A CA -0.693 51.094 52.037 -0.418 0.000 0.876 156 A CB 0.515 19.281 19.000 -0.390 0.000 1.170 156 A HN 0.925 nan 8.150 nan 0.000 0.520 157 E N 0.741 120.677 120.200 -0.440 0.000 2.601 157 E HA 0.788 5.138 4.350 0.000 0.000 0.250 157 E C -0.388 176.064 176.600 -0.247 0.000 1.099 157 E CA -0.857 55.317 56.400 -0.376 0.000 0.968 157 E CB 1.639 31.191 29.700 -0.248 0.000 1.290 157 E HN 0.837 nan 8.360 nan 0.000 0.505 158 A N 1.403 124.139 122.820 -0.140 0.000 2.541 158 A HA 0.291 4.612 4.320 0.000 0.000 0.285 158 A C -1.585 176.066 177.584 0.113 0.000 1.058 158 A CA -0.735 51.341 52.037 0.066 0.000 0.886 158 A CB 0.470 19.779 19.000 0.516 0.000 1.411 158 A HN 0.508 nan 8.150 nan 0.000 0.403 159 H N 1.584 120.726 119.070 0.121 0.000 2.527 159 H HA 0.577 5.133 4.556 0.000 0.000 0.321 159 H C -1.272 174.061 175.328 0.008 0.000 1.087 159 H CA 0.004 56.127 56.048 0.126 0.000 1.337 159 H CB 0.838 30.565 29.762 -0.058 0.000 1.440 159 H HN 0.479 nan 8.280 nan 0.000 0.490 160 F N 1.532 121.632 119.950 0.250 0.000 2.507 160 F HA 0.379 4.906 4.527 0.000 0.000 0.325 160 F C 0.718 176.577 175.800 0.099 0.000 1.116 160 F CA -0.854 57.293 58.000 0.245 0.000 0.930 160 F CB 1.440 40.656 39.000 0.360 0.000 1.146 160 F HN 0.229 nan 8.300 nan 0.000 0.447 161 R N 4.072 124.699 120.500 0.213 0.000 2.205 161 R HA 0.491 4.831 4.340 0.000 0.000 0.342 161 R C -0.992 175.242 176.300 -0.109 0.000 1.058 161 R CA -0.421 55.702 56.100 0.038 0.000 0.904 161 R CB 0.574 30.894 30.300 0.033 0.000 1.089 161 R HN 0.574 nan 8.270 nan 0.000 0.471 162 L N 2.392 123.452 121.223 -0.272 0.000 2.334 162 L HA 0.243 4.583 4.340 0.000 0.000 0.277 162 L C 0.683 177.329 176.870 -0.373 0.000 1.075 162 L CA -0.610 53.868 54.840 -0.603 0.000 0.804 162 L CB 0.964 42.590 42.059 -0.721 0.000 1.174 162 L HN 0.516 nan 8.230 nan 0.000 0.438 163 N N 5.454 123.921 118.700 -0.389 0.000 2.918 163 N HA 0.360 5.100 4.740 0.000 0.000 0.247 163 N C -0.885 174.581 175.510 -0.073 0.000 1.117 163 N CA -0.099 52.858 53.050 -0.154 0.000 1.005 163 N CB 0.156 38.597 38.487 -0.076 0.000 1.297 163 N HN 0.621 nan 8.380 nan 0.000 0.513 164 I N -2.028 118.504 120.570 -0.063 0.000 3.509 164 I HA 0.555 4.725 4.170 0.000 0.000 0.311 164 I C -1.055 175.054 176.117 -0.014 0.000 1.178 164 I CA -1.028 60.266 61.300 -0.009 0.000 0.963 164 I CB 1.829 39.851 38.000 0.036 0.000 1.352 164 I HN -0.078 nan 8.210 nan 0.000 0.482 165 D N 2.453 122.851 120.400 -0.004 0.000 2.414 165 D HA 0.360 5.000 4.640 0.000 0.000 0.232 165 D C -2.020 174.335 176.300 0.090 0.000 1.070 165 D CA -2.033 51.983 54.000 0.027 0.000 0.839 165 D CB 2.359 43.138 40.800 -0.035 0.000 1.079 165 D HN 0.337 nan 8.370 nan 0.000 0.521 166 P HA -0.086 nan 4.420 nan 0.000 0.221 166 P C 0.968 178.331 177.300 0.104 0.000 1.150 166 P CA 0.588 63.734 63.100 0.077 0.000 0.800 166 P CB 0.700 32.427 31.700 0.046 0.000 0.787 167 K N -1.185 119.301 120.400 0.144 0.000 2.103 167 K HA -0.113 4.207 4.320 0.000 0.000 0.207 167 K C 0.848 177.487 176.600 0.065 0.000 1.048 167 K CA 1.104 57.454 56.287 0.104 0.000 0.930 167 K CB -0.423 32.156 32.500 0.131 0.000 0.716 167 K HN 0.229 nan 8.250 nan 0.000 0.444 168 Y N 0.124 120.427 120.300 0.005 0.000 2.408 168 Y HA 0.060 4.610 4.550 0.000 0.000 0.324 168 Y C 1.523 177.427 175.900 0.007 0.000 1.302 168 Y CA -0.914 57.190 58.100 0.005 0.000 1.384 168 Y CB 0.357 38.820 38.460 0.005 0.000 1.367 168 Y HN -0.102 nan 8.280 nan 0.000 0.525 169 N N 0.400 119.198 118.700 0.163 0.000 2.454 169 N HA -0.122 4.618 4.740 0.000 0.000 0.177 169 N C 1.036 176.601 175.510 0.091 0.000 1.049 169 N CA 0.938 54.043 53.050 0.092 0.000 0.887 169 N CB 0.019 38.536 38.487 0.049 0.000 1.095 169 N HN 0.882 nan 8.380 nan 0.000 0.446 170 D N 0.357 120.825 120.400 0.113 0.000 2.265 170 D HA -0.175 4.466 4.640 0.000 0.000 0.208 170 D C 1.095 177.424 176.300 0.050 0.000 0.977 170 D CA 0.951 54.993 54.000 0.070 0.000 0.871 170 D CB -0.083 40.759 40.800 0.070 0.000 0.925 170 D HN 0.245 nan 8.370 nan 0.000 0.485 171 Q N -0.119 119.723 119.800 0.069 0.000 2.354 171 Q HA 0.048 4.388 4.340 0.000 0.000 0.203 171 Q C 0.811 176.851 176.000 0.067 0.000 0.933 171 Q CA 0.336 56.169 55.803 0.050 0.000 0.901 171 Q CB 0.078 28.841 28.738 0.041 0.000 1.007 171 Q HN 0.433 nan 8.270 nan 0.000 0.495 172 Q N 0.674 120.517 119.800 0.070 0.000 2.395 172 Q HA 0.160 4.500 4.340 0.000 0.000 0.271 172 Q C -0.152 175.889 176.000 0.069 0.000 1.026 172 Q CA 0.250 56.093 55.803 0.067 0.000 0.900 172 Q CB 0.685 29.458 28.738 0.059 0.000 1.266 172 Q HN 0.206 nan 8.270 nan 0.000 0.430 173 L N 1.988 123.264 121.223 0.088 0.000 2.365 173 L HA 0.598 4.938 4.340 0.000 0.000 0.273 173 L C -0.776 176.165 176.870 0.118 0.000 1.000 173 L CA -0.558 54.350 54.840 0.114 0.000 0.819 173 L CB 1.488 43.645 42.059 0.163 0.000 1.284 173 L HN 0.584 nan 8.230 nan 0.000 0.418 174 R N 4.477 125.022 120.500 0.076 0.000 2.518 174 R HA 0.782 5.122 4.340 0.000 0.000 0.287 174 R C -1.816 174.416 176.300 -0.112 0.000 1.135 174 R CA 0.028 56.122 56.100 -0.010 0.000 0.967 174 R CB 1.757 32.041 30.300 -0.026 0.000 1.212 174 R HN 0.849 nan 8.270 nan 0.000 0.422 175 A N 1.565 124.164 122.820 -0.367 0.000 2.573 175 A HA 0.675 4.995 4.320 0.000 0.000 0.310 175 A C -1.328 175.672 177.584 -0.974 0.000 1.142 175 A CA -0.415 51.340 52.037 -0.471 0.000 0.620 175 A CB 1.462 20.345 19.000 -0.194 0.000 1.382 175 A HN 0.635 nan 8.150 nan 0.000 0.545 176 T N -2.254 111.913 114.554 -0.645 0.000 2.906 176 T HA 0.681 5.031 4.350 0.000 0.000 0.295 176 T C -1.202 173.411 174.700 -0.146 0.000 1.061 176 T CA -0.454 61.331 62.100 -0.525 0.000 1.000 176 T CB 1.245 69.943 68.868 -0.284 0.000 1.103 176 T HN 1.973 nan 8.240 nan 0.000 0.486 177 V N 1.576 121.534 119.914 0.072 0.000 2.495 177 V HA 0.639 4.759 4.120 0.000 0.000 0.298 177 V C -0.414 175.717 176.094 0.062 0.000 1.031 177 V CA -0.518 61.889 62.300 0.178 0.000 0.871 177 V CB 2.108 34.131 31.823 0.333 0.000 0.988 177 V HN 1.112 nan 8.190 nan 0.000 0.432 178 S N 8.069 123.786 115.700 0.029 0.000 2.411 178 S HA 0.472 4.942 4.470 0.000 0.000 0.304 178 S C -0.205 174.408 174.600 0.023 0.000 1.098 178 S CA -0.341 57.865 58.200 0.010 0.000 1.068 178 S CB -0.047 63.154 63.200 0.001 0.000 1.032 178 S HN 0.615 nan 8.310 nan 0.000 0.511 179 L N 5.307 126.549 121.223 0.031 0.000 2.369 179 L HA 0.184 4.525 4.340 0.000 0.000 0.279 179 L C -1.475 175.421 176.870 0.043 0.000 1.108 179 L CA -1.765 53.099 54.840 0.039 0.000 0.852 179 L CB 0.479 42.566 42.059 0.047 0.000 1.169 179 L HN 0.343 nan 8.230 nan 0.000 0.452 180 P HA -0.153 nan 4.420 nan 0.000 0.216 180 P C 0.084 177.425 177.300 0.068 0.000 1.150 180 P CA 1.458 64.590 63.100 0.052 0.000 0.843 180 P CB 0.214 31.946 31.700 0.053 0.000 0.787 181 K N -2.677 117.768 120.400 0.075 0.000 2.288 181 K HA 0.492 4.812 4.320 0.000 0.000 0.234 181 K C 1.464 178.140 176.600 0.128 0.000 1.037 181 K CA -0.020 56.337 56.287 0.118 0.000 0.914 181 K CB 0.390 32.979 32.500 0.150 0.000 1.197 181 K HN 0.142 nan 8.250 nan 0.000 0.471 182 G N -0.035 108.898 108.800 0.221 0.000 2.550 182 G HA2 -0.320 3.641 3.960 0.000 0.000 0.233 182 G HA3 -0.320 3.641 3.960 0.000 0.000 0.233 182 G C 0.376 175.376 174.900 0.168 0.000 1.170 182 G CA 1.158 46.400 45.100 0.236 0.000 0.693 182 G HN 0.869 nan 8.290 nan 0.000 0.512 183 T N -3.504 111.124 114.554 0.124 0.000 2.716 183 T HA 0.906 5.256 4.350 0.000 0.000 0.286 183 T C 0.972 175.730 174.700 0.096 0.000 1.052 183 T CA 0.798 62.964 62.100 0.110 0.000 1.024 183 T CB 1.860 70.779 68.868 0.086 0.000 1.349 183 T HN 2.299 nan 8.240 nan 0.000 0.525 184 G N 0.937 109.795 108.800 0.096 0.000 2.460 184 G HA2 -0.127 3.833 3.960 0.000 0.000 0.208 184 G HA3 -0.127 3.833 3.960 0.000 0.000 0.208 184 G C 0.416 175.369 174.900 0.088 0.000 1.185 184 G CA 0.379 45.530 45.100 0.084 0.000 1.262 184 G HN 0.940 nan 8.290 nan 0.000 0.522 185 K N -0.111 120.334 120.400 0.075 0.000 2.334 185 K HA 0.192 4.512 4.320 0.000 0.000 0.195 185 K C 2.356 178.998 176.600 0.069 0.000 1.045 185 K CA 1.461 57.789 56.287 0.069 0.000 1.004 185 K CB -0.051 32.482 32.500 0.056 0.000 0.837 185 K HN 0.452 nan 8.250 nan 0.000 0.510 186 T N 0.842 115.440 114.554 0.073 0.000 2.929 186 T HA -0.048 4.302 4.350 0.000 0.000 0.271 186 T C 0.714 175.460 174.700 0.076 0.000 1.085 186 T CA 0.893 63.034 62.100 0.069 0.000 1.125 186 T CB -0.386 68.527 68.868 0.075 0.000 0.874 186 T HN 0.139 nan 8.240 nan 0.000 0.494 187 V N 0.130 120.100 119.914 0.092 0.000 2.686 187 V HA 0.458 4.578 4.120 0.000 0.000 0.295 187 V C -0.075 176.078 176.094 0.097 0.000 1.055 187 V CA -0.863 61.499 62.300 0.104 0.000 1.050 187 V CB 0.929 32.829 31.823 0.129 0.000 0.984 187 V HN 0.145 nan 8.190 nan 0.000 0.482 188 K N 5.156 125.620 120.400 0.108 0.000 2.385 188 K HA 0.439 4.759 4.320 0.000 0.000 0.229 188 K C -0.380 176.296 176.600 0.127 0.000 1.089 188 K CA -0.498 55.859 56.287 0.116 0.000 1.060 188 K CB 0.852 33.431 32.500 0.131 0.000 1.698 188 K HN 0.702 nan 8.250 nan 0.000 0.469 189 I N 2.217 122.829 120.570 0.070 0.000 2.556 189 I HA 0.105 4.275 4.170 0.000 0.000 0.284 189 I C -0.417 175.686 176.117 -0.024 0.000 1.114 189 I CA 0.223 61.520 61.300 -0.006 0.000 1.418 189 I CB 0.495 38.453 38.000 -0.070 0.000 1.394 189 I HN 0.479 nan 8.210 nan 0.000 0.552 190 A N 8.006 130.772 122.820 -0.089 0.000 2.287 190 A HA 0.607 4.927 4.320 0.000 0.000 0.317 190 A C -0.692 176.790 177.584 -0.171 0.000 1.220 190 A CA -0.564 51.408 52.037 -0.108 0.000 0.835 190 A CB 0.980 19.888 19.000 -0.153 0.000 1.180 190 A HN 0.500 nan 8.150 nan 0.000 0.500 191 V N 3.507 123.347 119.914 -0.124 0.000 2.509 191 V HA 0.451 4.571 4.120 0.000 0.000 0.284 191 V C -0.157 175.868 176.094 -0.115 0.000 1.047 191 V CA -0.171 62.052 62.300 -0.127 0.000 0.952 191 V CB 1.091 32.858 31.823 -0.094 0.000 0.988 191 V HN 0.725 nan 8.190 nan 0.000 0.469 192 L N 4.832 125.984 121.223 -0.118 0.000 2.471 192 L HA 0.819 5.159 4.340 0.000 0.000 0.263 192 L C -0.119 176.703 176.870 -0.080 0.000 0.985 192 L CA -0.100 54.680 54.840 -0.100 0.000 0.868 192 L CB 1.375 43.364 42.059 -0.118 0.000 1.203 192 L HN 0.804 nan 8.230 nan 0.000 0.429 193 A N 3.086 125.868 122.820 -0.063 0.000 2.524 193 A HA 0.910 5.230 4.320 0.000 0.000 0.289 193 A C -1.352 176.207 177.584 -0.041 0.000 1.248 193 A CA -0.528 51.479 52.037 -0.050 0.000 0.712 193 A CB 2.144 21.116 19.000 -0.046 0.000 1.312 193 A HN 0.583 nan 8.150 nan 0.000 0.441 194 Q N -1.451 118.329 119.800 -0.033 0.000 2.892 194 Q HA 0.597 4.937 4.340 0.000 0.000 0.307 194 Q C 0.586 176.572 176.000 -0.023 0.000 1.039 194 Q CA -0.463 55.324 55.803 -0.028 0.000 0.792 194 Q CB 1.798 30.521 28.738 -0.025 0.000 1.504 194 Q HN 2.081 nan 8.270 nan 0.000 0.487 195 G N 1.035 109.823 108.800 -0.020 0.000 2.583 195 G HA2 -0.311 3.649 3.960 0.000 0.000 0.292 195 G HA3 -0.311 3.649 3.960 0.000 0.000 0.292 195 G C -0.076 174.814 174.900 -0.016 0.000 1.203 195 G CA 0.500 45.590 45.100 -0.016 0.000 0.987 195 G HN 0.743 nan 8.290 nan 0.000 0.554 196 D N 0.710 121.101 120.400 -0.014 0.000 2.339 196 D HA 0.118 4.759 4.640 0.000 0.000 0.217 196 D C 2.167 178.459 176.300 -0.015 0.000 1.050 196 D CA 0.592 54.584 54.000 -0.013 0.000 0.856 196 D CB 0.176 40.969 40.800 -0.010 0.000 0.922 196 D HN 0.306 nan 8.370 nan 0.000 0.518 197 K N 0.872 121.262 120.400 -0.018 0.000 2.362 197 K HA 0.042 4.362 4.320 0.000 0.000 0.200 197 K C 1.843 178.428 176.600 -0.024 0.000 1.046 197 K CA 0.076 56.351 56.287 -0.021 0.000 0.952 197 K CB -0.005 32.481 32.500 -0.024 0.000 0.753 197 K HN 0.232 nan 8.250 nan 0.000 0.466 198 I N 0.302 120.857 120.570 -0.024 0.000 2.500 198 I HA -0.207 3.963 4.170 0.000 0.000 0.252 198 I C 0.780 176.884 176.117 -0.021 0.000 1.142 198 I CA 1.292 62.575 61.300 -0.027 0.000 1.451 198 I CB 0.208 38.192 38.000 -0.027 0.000 1.093 198 I HN 0.129 nan 8.210 nan 0.000 0.430 199 D N 1.136 121.526 120.400 -0.017 0.000 2.123 199 D HA -0.213 4.427 4.640 0.000 0.000 0.200 199 D C 1.813 178.107 176.300 -0.010 0.000 0.976 199 D CA 1.613 55.606 54.000 -0.012 0.000 0.831 199 D CB -0.250 40.544 40.800 -0.010 0.000 0.974 199 D HN 0.650 nan 8.370 nan 0.000 0.469 200 E N 1.048 121.242 120.200 -0.011 0.000 2.472 200 E HA 0.011 4.361 4.350 0.000 0.000 0.200 200 E C 1.754 178.348 176.600 -0.010 0.000 1.046 200 E CA 0.675 57.070 56.400 -0.008 0.000 0.871 200 E CB 0.032 29.727 29.700 -0.008 0.000 0.806 200 E HN 0.132 nan 8.360 nan 0.000 0.533 201 A N 2.004 124.815 122.820 -0.016 0.000 1.903 201 A HA -0.037 4.283 4.320 0.000 0.000 0.213 201 A C 2.038 179.613 177.584 -0.015 0.000 1.185 201 A CA 0.925 52.950 52.037 -0.021 0.000 0.628 201 A CB -0.060 18.921 19.000 -0.033 0.000 0.830 201 A HN 0.091 nan 8.150 nan 0.000 0.446 202 K N 0.002 120.395 120.400 -0.012 0.000 2.062 202 K HA 0.069 4.389 4.320 0.000 0.000 0.205 202 K C 2.136 178.736 176.600 -0.000 0.000 1.051 202 K CA 0.994 57.277 56.287 -0.006 0.000 0.941 202 K CB -0.253 32.243 32.500 -0.006 0.000 0.719 202 K HN 0.376 nan 8.250 nan 0.000 0.440 203 A N 1.410 124.229 122.820 -0.001 0.000 2.067 203 A HA -0.024 4.296 4.320 0.000 0.000 0.219 203 A C 2.248 179.835 177.584 0.006 0.000 1.158 203 A CA 1.534 53.573 52.037 0.002 0.000 0.661 203 A CB -0.450 18.551 19.000 0.001 0.000 0.801 203 A HN 0.318 nan 8.150 nan 0.000 0.452 204 A N -1.384 121.439 122.820 0.005 0.000 1.930 204 A HA 0.398 4.718 4.320 0.000 0.000 0.215 204 A C 1.639 179.232 177.584 0.015 0.000 1.176 204 A CA 1.469 53.512 52.037 0.010 0.000 0.632 204 A CB -0.551 18.454 19.000 0.008 0.000 0.819 204 A HN 1.839 nan 8.150 nan 0.000 0.445 205 G N -1.988 106.820 108.800 0.012 0.000 2.462 205 G HA2 0.383 4.343 3.960 0.000 0.000 0.124 205 G HA3 0.383 4.343 3.960 0.000 0.000 0.124 205 G C -0.061 174.850 174.900 0.019 0.000 1.062 205 G CA -0.013 45.098 45.100 0.018 0.000 0.764 205 G HN 1.282 nan 8.290 nan 0.000 0.485 206 A N -0.337 122.489 122.820 0.010 0.000 2.295 206 A HA 0.737 5.057 4.320 0.000 0.000 0.318 206 A C 1.025 178.619 177.584 0.017 0.000 1.134 206 A CA 0.477 52.517 52.037 0.005 0.000 0.827 206 A CB 0.716 19.706 19.000 -0.016 0.000 1.136 206 A HN 0.180 nan 8.150 nan 0.000 0.493 207 D N 0.090 120.508 120.400 0.030 0.000 2.084 207 D HA -0.004 4.636 4.640 0.000 0.000 0.194 207 D C 0.482 176.812 176.300 0.049 0.000 0.990 207 D CA 1.954 55.984 54.000 0.051 0.000 0.826 207 D CB 0.134 40.982 40.800 0.079 0.000 0.971 207 D HN 0.488 nan 8.370 nan 0.000 0.453 208 I N -0.106 120.487 120.570 0.039 0.000 2.656 208 I HA 0.346 4.516 4.170 0.000 0.000 0.292 208 I C -1.832 174.274 176.117 -0.017 0.000 1.144 208 I CA -0.740 60.573 61.300 0.021 0.000 1.038 208 I CB 1.843 39.872 38.000 0.049 0.000 1.244 208 I HN -0.324 nan 8.210 nan 0.000 0.420 209 V N 5.873 125.769 119.914 -0.030 0.000 2.789 209 V HA 0.994 5.114 4.120 0.000 0.000 0.311 209 V C 0.064 176.127 176.094 -0.052 0.000 1.073 209 V CA -0.306 61.967 62.300 -0.046 0.000 0.921 209 V CB 1.636 33.437 31.823 -0.037 0.000 1.009 209 V HN 0.977 nan 8.190 nan 0.000 0.426 210 G N 1.313 110.076 108.800 -0.062 0.000 2.547 210 G HA2 0.623 4.583 3.960 0.000 0.000 0.291 210 G HA3 0.623 4.583 3.960 0.000 0.000 0.291 210 G C -0.212 174.652 174.900 -0.060 0.000 1.471 210 G CA 0.129 45.192 45.100 -0.060 0.000 0.798 210 G HN 1.005 nan 8.290 nan 0.000 0.504 211 G N -0.882 107.888 108.800 -0.051 0.000 2.735 211 G HA2 0.395 4.355 3.960 0.000 0.000 0.192 211 G HA3 0.395 4.355 3.960 0.000 0.000 0.192 211 G C 0.496 175.367 174.900 -0.049 0.000 1.547 211 G CA 0.024 45.096 45.100 -0.046 0.000 1.080 211 G HN 0.598 nan 8.290 nan 0.000 0.569 212 E N 0.043 120.219 120.200 -0.040 0.000 2.463 212 E HA 0.051 4.401 4.350 0.000 0.000 0.191 212 E C 1.680 178.259 176.600 -0.035 0.000 1.083 212 E CA 0.045 56.422 56.400 -0.037 0.000 0.872 212 E CB 0.392 30.075 29.700 -0.029 0.000 0.966 212 E HN 0.359 nan 8.360 nan 0.000 0.491 213 E N 0.345 120.521 120.200 -0.040 0.000 2.170 213 E HA -0.027 4.323 4.350 0.000 0.000 0.191 213 E C 1.562 178.133 176.600 -0.049 0.000 0.981 213 E CA 0.514 56.891 56.400 -0.039 0.000 0.830 213 E CB 0.078 29.755 29.700 -0.039 0.000 0.775 213 E HN 0.213 nan 8.360 nan 0.000 0.470 214 L N 0.735 121.920 121.223 -0.064 0.000 2.551 214 L HA -0.032 4.308 4.340 0.000 0.000 0.228 214 L C 1.401 178.238 176.870 -0.056 0.000 1.153 214 L CA -0.007 54.781 54.840 -0.085 0.000 0.851 214 L CB -0.266 41.725 42.059 -0.113 0.000 0.959 214 L HN 0.179 nan 8.230 nan 0.000 0.451 215 I N 0.032 120.579 120.570 -0.038 0.000 2.361 215 I HA -0.195 3.975 4.170 0.000 0.000 0.251 215 I C 2.262 178.379 176.117 -0.000 0.000 1.133 215 I CA 1.284 62.574 61.300 -0.018 0.000 1.413 215 I CB -0.721 37.268 38.000 -0.019 0.000 1.073 215 I HN 0.326 nan 8.210 nan 0.000 0.424 216 E N 0.168 120.363 120.200 -0.008 0.000 2.435 216 E HA -0.135 4.215 4.350 0.000 0.000 0.195 216 E C 1.933 178.539 176.600 0.010 0.000 1.029 216 E CA 0.231 56.632 56.400 0.002 0.000 0.865 216 E CB 0.024 29.721 29.700 -0.004 0.000 0.833 216 E HN 0.610 nan 8.360 nan 0.000 0.510 217 Q N 0.815 120.612 119.800 -0.006 0.000 2.123 217 Q HA -0.044 4.296 4.340 0.000 0.000 0.196 217 Q C 2.341 178.392 176.000 0.085 0.000 0.958 217 Q CA 0.790 56.590 55.803 -0.006 0.000 0.841 217 Q CB 0.003 28.658 28.738 -0.139 0.000 0.915 217 Q HN 0.393 nan 8.270 nan 0.000 0.455 218 I N -1.551 119.087 120.570 0.113 0.000 2.614 218 I HA -0.142 4.028 4.170 0.000 0.000 0.258 218 I C 1.374 177.574 176.117 0.139 0.000 1.189 218 I CA 0.809 62.233 61.300 0.207 0.000 1.462 218 I CB -0.212 37.940 38.000 0.253 0.000 1.092 218 I HN -0.046 nan 8.210 nan 0.000 0.442 219 K N 1.867 122.320 120.400 0.089 0.000 2.296 219 K HA 0.105 4.425 4.320 0.000 0.000 0.200 219 K C 2.094 178.729 176.600 0.058 0.000 1.048 219 K CA 1.172 57.497 56.287 0.063 0.000 0.966 219 K CB -0.431 32.094 32.500 0.042 0.000 0.754 219 K HN 0.557 nan 8.250 nan 0.000 0.466 220 G N 0.135 108.977 108.800 0.070 0.000 2.408 220 G HA2 0.019 3.979 3.960 0.000 0.000 0.215 220 G HA3 0.019 3.979 3.960 0.000 0.000 0.215 220 G C 0.965 175.902 174.900 0.062 0.000 1.156 220 G CA 0.913 46.051 45.100 0.062 0.000 0.793 220 G HN 0.427 nan 8.290 nan 0.000 0.535 221 G N -1.554 107.297 108.800 0.086 0.000 3.290 221 G HA2 -0.077 3.883 3.960 0.000 0.000 0.220 221 G HA3 -0.077 3.883 3.960 0.000 0.000 0.220 221 G C -0.146 174.775 174.900 0.035 0.000 0.940 221 G CA -0.328 44.798 45.100 0.044 0.000 0.884 221 G HN 0.311 nan 8.290 nan 0.000 0.649 222 F N 3.024 122.946 119.950 -0.046 0.000 2.462 222 F HA 0.682 5.209 4.527 0.000 0.000 0.360 222 F C 0.610 176.271 175.800 -0.231 0.000 1.134 222 F CA -0.722 57.225 58.000 -0.088 0.000 1.148 222 F CB 0.594 39.586 39.000 -0.013 0.000 1.147 222 F HN -0.025 nan 8.300 nan 0.000 0.550 223 M N 5.274 124.590 119.600 -0.474 0.000 3.114 223 M HA 0.137 4.617 4.480 0.000 0.000 0.386 223 M C -0.367 175.323 176.300 -1.016 0.000 1.417 223 M CA -0.107 54.651 55.300 -0.904 0.000 0.785 223 M CB 0.109 32.420 32.600 -0.482 0.000 1.413 223 M HN 0.337 nan 8.290 nan 0.000 0.498 224 D N 2.336 122.176 120.400 -0.933 0.000 3.032 224 D HA 0.297 4.937 4.640 0.000 0.000 0.241 224 D C -0.374 175.824 176.300 -0.170 0.000 1.196 224 D CA 0.422 54.103 54.000 -0.531 0.000 0.927 224 D CB -0.243 40.214 40.800 -0.571 0.000 1.129 224 D HN 0.255 nan 8.370 nan 0.000 0.458 225 F N -1.370 118.605 119.950 0.041 0.000 2.711 225 F HA 0.383 4.910 4.527 0.000 0.000 0.313 225 F C -0.064 175.759 175.800 0.038 0.000 1.141 225 F CA -1.515 56.520 58.000 0.059 0.000 0.941 225 F CB 0.701 39.756 39.000 0.091 0.000 1.349 225 F HN -0.228 nan 8.300 nan 0.000 0.464 226 D N -1.712 118.913 120.400 0.375 0.000 2.401 226 D HA 0.209 4.849 4.640 0.000 0.000 0.269 226 D C -0.643 175.765 176.300 0.180 0.000 1.117 226 D CA -0.007 54.141 54.000 0.247 0.000 0.829 226 D CB 0.487 41.380 40.800 0.155 0.000 1.350 226 D HN 0.433 nan 8.370 nan 0.000 0.529 227 K N 0.891 121.361 120.400 0.116 0.000 2.507 227 K HA 0.456 4.776 4.320 0.000 0.000 0.252 227 K C -1.429 175.078 176.600 -0.155 0.000 0.943 227 K CA -0.787 55.498 56.287 -0.003 0.000 0.808 227 K CB 2.434 34.938 32.500 0.006 0.000 1.142 227 K HN -0.059 nan 8.250 nan 0.000 0.426 228 L N 5.157 126.256 121.223 -0.206 0.000 2.346 228 L HA 0.627 4.967 4.340 0.000 0.000 0.276 228 L C -0.114 176.603 176.870 -0.255 0.000 1.006 228 L CA -0.784 53.883 54.840 -0.290 0.000 0.817 228 L CB 1.244 43.099 42.059 -0.340 0.000 1.272 228 L HN 0.693 nan 8.230 nan 0.000 0.421 229 I N 0.037 120.450 120.570 -0.262 0.000 2.769 229 I HA 0.996 5.166 4.170 0.000 0.000 0.298 229 I C -0.685 175.335 176.117 -0.161 0.000 1.128 229 I CA -0.653 60.512 61.300 -0.226 0.000 1.031 229 I CB 2.367 40.180 38.000 -0.312 0.000 1.235 229 I HN 0.620 nan 8.210 nan 0.000 0.423 230 A N 2.758 125.509 122.820 -0.115 0.000 2.602 230 A HA 0.815 5.136 4.320 0.000 0.000 0.290 230 A C -0.169 177.379 177.584 -0.060 0.000 1.114 230 A CA -0.120 51.865 52.037 -0.087 0.000 0.683 230 A CB 1.309 20.259 19.000 -0.082 0.000 1.281 230 A HN 0.968 nan 8.150 nan 0.000 0.416 231 T N -1.397 113.128 114.554 -0.048 0.000 2.900 231 T HA 0.444 4.794 4.350 0.000 0.000 0.326 231 T C 1.097 175.781 174.700 -0.028 0.000 1.145 231 T CA 0.629 62.709 62.100 -0.033 0.000 0.963 231 T CB 0.213 69.064 68.868 -0.029 0.000 1.512 231 T HN 1.625 nan 8.240 nan 0.000 0.552 232 S N -1.235 114.453 115.700 -0.021 0.000 2.554 232 S HA 0.165 4.635 4.470 0.000 0.000 0.226 232 S C 0.414 175.004 174.600 -0.017 0.000 0.980 232 S CA 0.110 58.300 58.200 -0.017 0.000 0.939 232 S CB -0.576 62.617 63.200 -0.012 0.000 0.832 232 S HN 0.854 nan 8.310 nan 0.000 0.486 233 D N 0.246 120.634 120.400 -0.019 0.000 2.463 233 D HA 0.319 4.959 4.640 0.000 0.000 0.224 233 D C 0.700 176.988 176.300 -0.020 0.000 1.174 233 D CA -0.326 53.664 54.000 -0.018 0.000 0.829 233 D CB 0.317 41.106 40.800 -0.017 0.000 0.993 233 D HN 0.448 nan 8.370 nan 0.000 0.497 234 M N -0.712 118.874 119.600 -0.024 0.000 2.109 234 M HA 0.161 4.641 4.480 0.000 0.000 0.372 234 M C 0.390 176.674 176.300 -0.026 0.000 0.840 234 M CA -0.089 55.195 55.300 -0.027 0.000 1.128 234 M CB 0.439 33.018 32.600 -0.034 0.000 2.136 234 M HN -0.136 nan 8.290 nan 0.000 0.723 235 M N 0.606 120.192 119.600 -0.024 0.000 2.346 235 M HA -0.040 4.440 4.480 0.000 0.000 0.263 235 M C 2.100 178.390 176.300 -0.017 0.000 1.064 235 M CA 1.575 56.862 55.300 -0.022 0.000 1.083 235 M CB -1.476 31.113 32.600 -0.019 0.000 1.399 235 M HN 0.491 nan 8.290 nan 0.000 0.435 236 A N 0.350 123.161 122.820 -0.015 0.000 1.940 236 A HA -0.164 4.156 4.320 0.000 0.000 0.219 236 A C 2.302 179.879 177.584 -0.012 0.000 1.176 236 A CA 1.470 53.500 52.037 -0.012 0.000 0.631 236 A CB -0.252 18.741 19.000 -0.011 0.000 0.814 236 A HN 0.314 nan 8.150 nan 0.000 0.446 237 K N -0.652 119.739 120.400 -0.015 0.000 2.242 237 K HA 0.130 4.450 4.320 0.000 0.000 0.200 237 K C 1.864 178.456 176.600 -0.015 0.000 1.050 237 K CA 0.945 57.224 56.287 -0.014 0.000 0.981 237 K CB -0.661 31.830 32.500 -0.016 0.000 0.795 237 K HN 0.336 nan 8.250 nan 0.000 0.477 238 V N 2.037 121.939 119.914 -0.020 0.000 2.594 238 V HA -0.182 3.938 4.120 0.000 0.000 0.253 238 V C 2.407 178.492 176.094 -0.015 0.000 1.069 238 V CA 1.779 64.066 62.300 -0.023 0.000 1.082 238 V CB -0.881 30.921 31.823 -0.035 0.000 0.680 238 V HN 0.214 nan 8.190 nan 0.000 0.469 239 A N -0.448 122.366 122.820 -0.012 0.000 2.024 239 A HA -0.236 4.084 4.320 0.000 0.000 0.220 239 A C 2.517 180.099 177.584 -0.002 0.000 1.164 239 A CA 2.020 54.053 52.037 -0.006 0.000 0.643 239 A CB -0.645 18.351 19.000 -0.006 0.000 0.806 239 A HN 0.494 nan 8.150 nan 0.000 0.451 240 S N -0.680 115.019 115.700 -0.002 0.000 2.447 240 S HA -0.011 4.460 4.470 0.000 0.000 0.233 240 S C 1.274 175.878 174.600 0.007 0.000 1.006 240 S CA 0.705 58.907 58.200 0.002 0.000 0.957 240 S CB -0.305 62.895 63.200 0.001 0.000 0.773 240 S HN 0.350 nan 8.310 nan 0.000 0.507 241 L N 1.672 122.899 121.223 0.006 0.000 2.645 241 L HA 0.250 4.590 4.340 0.000 0.000 0.234 241 L C 2.077 178.957 176.870 0.017 0.000 1.165 241 L CA 0.692 55.541 54.840 0.015 0.000 0.944 241 L CB -1.576 40.491 42.059 0.013 0.000 1.149 241 L HN 0.402 nan 8.230 nan 0.000 0.446 242 G N -0.199 108.608 108.800 0.012 0.000 2.625 242 G HA2 -0.177 3.783 3.960 0.000 0.000 0.214 242 G HA3 -0.177 3.783 3.960 0.000 0.000 0.214 242 G C 1.772 176.682 174.900 0.017 0.000 1.132 242 G CA 0.024 45.132 45.100 0.013 0.000 0.782 242 G HN 0.357 nan 8.290 nan 0.000 0.538 243 R N -0.829 119.683 120.500 0.019 0.000 2.223 243 R HA 0.325 4.666 4.340 0.000 0.000 0.198 243 R C 1.778 178.095 176.300 0.027 0.000 0.984 243 R CA 0.345 56.457 56.100 0.020 0.000 1.018 243 R CB 0.109 30.420 30.300 0.018 0.000 0.945 243 R HN 0.393 nan 8.270 nan 0.000 0.479 244 I N -0.426 120.166 120.570 0.036 0.000 3.393 244 I HA -0.055 4.115 4.170 0.000 0.000 0.250 244 I C 1.755 177.910 176.117 0.064 0.000 1.122 244 I CA 0.254 61.585 61.300 0.052 0.000 1.484 244 I CB 0.005 38.045 38.000 0.067 0.000 1.468 244 I HN -0.037 nan 8.210 nan 0.000 0.461 245 L N 1.064 122.326 121.223 0.064 0.000 2.217 245 L HA -0.009 4.332 4.340 0.000 0.000 0.211 245 L C 2.546 179.440 176.870 0.040 0.000 1.107 245 L CA 1.199 56.076 54.840 0.063 0.000 0.783 245 L CB -0.968 41.112 42.059 0.034 0.000 0.919 245 L HN 0.350 nan 8.230 nan 0.000 0.442 246 G N 1.394 110.212 108.800 0.030 0.000 2.453 246 G HA2 -0.184 3.776 3.960 0.000 0.000 0.215 246 G HA3 -0.184 3.776 3.960 0.000 0.000 0.215 246 G C -0.306 174.609 174.900 0.025 0.000 1.201 246 G CA 0.834 45.947 45.100 0.022 0.000 0.784 246 G HN 0.316 nan 8.290 nan 0.000 0.545 247 P HA -0.054 nan 4.420 nan 0.000 0.217 247 P C 1.305 178.622 177.300 0.028 0.000 1.151 247 P CA 0.801 63.915 63.100 0.023 0.000 0.828 247 P CB -0.062 31.649 31.700 0.020 0.000 0.788 248 R N -0.452 120.073 120.500 0.041 0.000 2.346 248 R HA 0.147 4.487 4.340 0.000 0.000 0.199 248 R C 1.465 177.799 176.300 0.057 0.000 1.015 248 R CA 0.574 56.706 56.100 0.053 0.000 1.058 248 R CB -0.885 29.463 30.300 0.080 0.000 0.921 248 R HN 0.211 nan 8.270 nan 0.000 0.475 249 G N 1.196 110.022 108.800 0.044 0.000 2.212 249 G HA2 -0.292 3.668 3.960 0.000 0.000 0.267 249 G HA3 -0.292 3.668 3.960 0.000 0.000 0.267 249 G C 0.678 175.606 174.900 0.047 0.000 1.002 249 G CA 0.388 45.513 45.100 0.042 0.000 0.729 249 G HN 0.357 nan 8.290 nan 0.000 0.517 250 L N -0.819 120.435 121.223 0.053 0.000 2.341 250 L HA 0.299 4.639 4.340 0.000 0.000 0.214 250 L C 2.032 178.893 176.870 -0.015 0.000 1.115 250 L CA 0.239 55.102 54.840 0.038 0.000 0.820 250 L CB -0.075 42.037 42.059 0.089 0.000 0.944 250 L HN 0.515 nan 8.230 nan 0.000 0.452 251 M N 3.122 122.721 119.600 -0.003 0.000 2.252 251 M HA 0.157 4.638 4.480 0.000 0.000 0.348 251 M C -2.041 174.248 176.300 -0.019 0.000 1.334 251 M CA -1.495 53.794 55.300 -0.019 0.000 1.071 251 M CB 0.694 33.292 32.600 -0.004 0.000 1.763 251 M HN -0.229 nan 8.290 nan 0.000 0.452 252 P HA 0.101 nan 4.420 nan 0.000 0.271 252 P C -1.089 176.207 177.300 -0.007 0.000 1.216 252 P CA -0.096 62.986 63.100 -0.028 0.000 0.771 252 P CB 0.925 32.590 31.700 -0.057 0.000 0.864 253 T N 2.523 117.084 114.554 0.012 0.000 2.893 253 T HA 0.423 4.773 4.350 0.000 0.000 0.293 253 T C -2.011 172.703 174.700 0.022 0.000 1.027 253 T CA -2.375 59.734 62.100 0.015 0.000 0.988 253 T CB 1.297 70.176 68.868 0.019 0.000 1.043 253 T HN 0.018 nan 8.240 nan 0.000 0.461 254 P HA -0.099 nan 4.420 nan 0.000 0.216 254 P C 1.383 178.694 177.300 0.018 0.000 1.150 254 P CA 1.068 64.176 63.100 0.014 0.000 0.843 254 P CB 0.214 31.918 31.700 0.006 0.000 0.787 255 K N -0.024 120.385 120.400 0.015 0.000 2.002 255 K HA -0.134 4.187 4.320 0.000 0.000 0.209 255 K C 1.909 178.519 176.600 0.017 0.000 1.048 255 K CA 1.680 57.973 56.287 0.010 0.000 0.930 255 K CB -0.685 31.819 32.500 0.007 0.000 0.714 255 K HN -0.024 nan 8.250 nan 0.000 0.438 256 A N 0.143 122.986 122.820 0.038 0.000 2.216 256 A HA 0.069 4.389 4.320 0.000 0.000 0.214 256 A C 1.479 179.125 177.584 0.104 0.000 1.160 256 A CA 1.276 53.352 52.037 0.066 0.000 0.725 256 A CB -0.783 18.282 19.000 0.108 0.000 0.784 256 A HN 0.688 nan 8.150 nan 0.000 0.472 257 G N -1.382 107.466 108.800 0.080 0.000 2.168 257 G HA2 -0.374 3.586 3.960 0.000 0.000 0.263 257 G HA3 -0.374 3.586 3.960 0.000 0.000 0.263 257 G C 1.070 176.063 174.900 0.155 0.000 0.977 257 G CA 1.547 46.704 45.100 0.094 0.000 0.659 257 G HN 1.327 nan 8.290 nan 0.000 0.533 258 T N -2.514 112.135 114.554 0.159 0.000 3.072 258 T HA 0.343 4.693 4.350 0.000 0.000 0.266 258 T C 0.872 175.573 174.700 0.002 0.000 1.127 258 T CA 1.019 63.166 62.100 0.079 0.000 1.107 258 T CB 0.449 69.333 68.868 0.028 0.000 0.910 258 T HN 0.735 nan 8.240 nan 0.000 0.513 259 V N 1.752 121.677 119.914 0.018 0.000 2.293 259 V HA 0.675 4.795 4.120 0.000 0.000 0.275 259 V C -0.133 175.964 176.094 0.005 0.000 1.021 259 V CA -0.439 61.859 62.300 -0.003 0.000 0.815 259 V CB 0.559 32.379 31.823 -0.004 0.000 1.025 259 V HN 0.545 nan 8.190 nan 0.000 0.448 260 T N 5.217 119.770 114.554 -0.001 0.000 3.087 260 T HA 0.372 4.722 4.350 0.000 0.000 0.351 260 T C -2.428 172.269 174.700 -0.004 0.000 1.520 260 T CA -0.640 61.462 62.100 0.003 0.000 1.111 260 T CB 2.322 71.199 68.868 0.016 0.000 1.353 260 T HN 0.295 nan 8.240 nan 0.000 0.481 261 P HA -0.028 nan 4.420 nan 0.000 0.217 261 P C 0.177 177.473 177.300 -0.006 0.000 1.148 261 P CA 0.995 64.091 63.100 -0.008 0.000 0.828 261 P CB -0.035 31.661 31.700 -0.006 0.000 0.783 262 N N -0.792 117.908 118.700 0.000 0.000 3.254 262 N HA 0.025 4.765 4.740 0.000 0.000 0.308 262 N C 1.075 176.589 175.510 0.007 0.000 1.281 262 N CA -0.024 53.028 53.050 0.005 0.000 1.212 262 N CB -0.544 37.949 38.487 0.010 0.000 1.478 262 N HN -0.096 nan 8.380 nan 0.000 0.548 263 V N 0.396 120.306 119.914 -0.006 0.000 2.594 263 V HA -0.261 3.859 4.120 0.000 0.000 0.253 263 V C 1.935 178.025 176.094 -0.008 0.000 1.069 263 V CA 2.123 64.412 62.300 -0.018 0.000 1.082 263 V CB -0.446 31.355 31.823 -0.036 0.000 0.680 263 V HN 0.549 nan 8.190 nan 0.000 0.469 264 A N -0.605 122.214 122.820 -0.000 0.000 1.858 264 A HA -0.293 4.027 4.320 0.000 0.000 0.216 264 A C 2.053 179.652 177.584 0.024 0.000 1.190 264 A CA 2.070 54.111 52.037 0.007 0.000 0.617 264 A CB -0.619 18.384 19.000 0.006 0.000 0.827 264 A HN 0.673 nan 8.150 nan 0.000 0.443 265 Q N -0.702 119.115 119.800 0.029 0.000 2.364 265 Q HA 0.035 4.375 4.340 0.000 0.000 0.207 265 Q C 2.166 178.215 176.000 0.081 0.000 0.970 265 Q CA 0.772 56.601 55.803 0.044 0.000 0.888 265 Q CB -0.286 28.471 28.738 0.032 0.000 0.951 265 Q HN 0.711 nan 8.270 nan 0.000 0.469 266 A N 0.385 123.257 122.820 0.087 0.000 1.844 266 A HA -0.076 4.244 4.320 0.000 0.000 0.212 266 A C 2.144 179.844 177.584 0.194 0.000 1.221 266 A CA 0.879 53.016 52.037 0.167 0.000 0.607 266 A CB -0.972 18.075 19.000 0.078 0.000 0.878 266 A HN 0.239 nan 8.150 nan 0.000 0.451 267 V N 0.748 120.682 119.914 0.033 0.000 2.453 267 V HA -0.269 3.852 4.120 0.000 0.000 0.252 267 V C 2.051 178.203 176.094 0.096 0.000 1.068 267 V CA 2.828 65.127 62.300 -0.001 0.000 1.070 267 V CB -0.670 31.131 31.823 -0.038 0.000 0.664 267 V HN 0.701 nan 8.190 nan 0.000 0.461 268 E N -0.751 119.507 120.200 0.096 0.000 2.285 268 E HA -0.167 4.183 4.350 0.000 0.000 0.194 268 E C 2.019 178.688 176.600 0.115 0.000 0.997 268 E CA 0.872 57.325 56.400 0.088 0.000 0.845 268 E CB 0.088 29.821 29.700 0.056 0.000 0.782 268 E HN 0.656 nan 8.360 nan 0.000 0.491 269 E N 0.523 120.826 120.200 0.171 0.000 2.051 269 E HA -0.120 4.230 4.350 0.000 0.000 0.189 269 E C 1.270 177.940 176.600 0.116 0.000 0.979 269 E CA 0.971 57.445 56.400 0.124 0.000 0.803 269 E CB -0.170 29.597 29.700 0.112 0.000 0.761 269 E HN 0.128 nan 8.360 nan 0.000 0.451 270 F N 0.896 120.850 119.950 0.007 0.000 2.408 270 F HA 0.014 4.541 4.527 0.000 0.000 0.300 270 F C 1.960 177.773 175.800 0.022 0.000 1.090 270 F CA 0.828 58.836 58.000 0.014 0.000 1.427 270 F CB -0.377 38.632 39.000 0.014 0.000 1.070 270 F HN 0.015 nan 8.300 nan 0.000 0.549 271 K N 0.879 121.395 120.400 0.193 0.000 2.442 271 K HA -0.116 4.204 4.320 0.000 0.000 0.198 271 K C 1.406 178.055 176.600 0.081 0.000 1.044 271 K CA 1.317 57.676 56.287 0.119 0.000 0.948 271 K CB -0.115 32.439 32.500 0.090 0.000 0.762 271 K HN 0.198 nan 8.250 nan 0.000 0.472 272 K N -1.643 118.792 120.400 0.058 0.000 2.329 272 K HA 0.228 4.548 4.320 0.000 0.000 0.198 272 K C -0.031 176.576 176.600 0.011 0.000 1.085 272 K CA 0.439 56.742 56.287 0.028 0.000 0.961 272 K CB 0.586 33.090 32.500 0.007 0.000 0.971 272 K HN 0.163 nan 8.250 nan 0.000 0.502 273 G N 2.727 111.514 108.800 -0.023 0.000 3.129 273 G HA2 -0.226 3.734 3.960 0.000 0.000 0.686 273 G HA3 -0.226 3.734 3.960 0.000 0.000 0.686 273 G C -0.979 173.877 174.900 -0.073 0.000 0.989 273 G CA -0.353 44.714 45.100 -0.054 0.000 0.810 273 G HN 0.138 nan 8.290 nan 0.000 0.539 274 K N -0.053 120.269 120.400 -0.130 0.000 2.466 274 K HA 0.779 5.099 4.320 0.000 0.000 0.260 274 K C -0.869 175.678 176.600 -0.087 0.000 1.011 274 K CA -1.088 55.138 56.287 -0.101 0.000 0.871 274 K CB 2.924 35.337 32.500 -0.145 0.000 1.404 274 K HN 0.513 nan 8.250 nan 0.000 0.450 275 V N 2.010 121.898 119.914 -0.043 0.000 2.445 275 V HA 0.149 4.269 4.120 0.000 0.000 0.283 275 V C -0.672 175.394 176.094 -0.047 0.000 1.014 275 V CA -0.857 61.438 62.300 -0.008 0.000 0.852 275 V CB 1.251 33.121 31.823 0.077 0.000 1.021 275 V HN 0.686 nan 8.190 nan 0.000 0.435 276 E N 4.640 124.754 120.200 -0.143 0.000 2.413 276 E HA 0.411 4.761 4.350 0.000 0.000 0.263 276 E C -0.879 175.637 176.600 -0.139 0.000 1.015 276 E CA 0.316 56.552 56.400 -0.273 0.000 0.916 276 E CB 0.656 30.244 29.700 -0.186 0.000 0.947 276 E HN 0.583 nan 8.360 nan 0.000 0.440 277 F N -0.522 119.403 119.950 -0.042 0.000 2.641 277 F HA 0.655 5.182 4.527 0.000 0.000 0.308 277 F C -0.599 175.188 175.800 -0.023 0.000 1.105 277 F CA -1.169 56.806 58.000 -0.042 0.000 0.964 277 F CB 1.213 40.188 39.000 -0.042 0.000 1.294 277 F HN 0.248 nan 8.300 nan 0.000 0.442 278 R N 0.453 121.110 120.500 0.261 0.000 2.929 278 R HA 0.852 5.192 4.340 0.000 0.000 0.259 278 R C -1.892 174.497 176.300 0.148 0.000 1.141 278 R CA -1.381 54.827 56.100 0.179 0.000 0.991 278 R CB 2.178 32.525 30.300 0.078 0.000 1.287 278 R HN 0.500 nan 8.270 nan 0.000 0.450 279 V N 2.044 122.020 119.914 0.104 0.000 2.513 279 V HA 0.204 4.324 4.120 0.000 0.000 0.299 279 V C -0.124 176.011 176.094 0.067 0.000 1.035 279 V CA -0.640 61.708 62.300 0.080 0.000 0.889 279 V CB 1.565 33.422 31.823 0.058 0.000 0.988 279 V HN 0.818 nan 8.190 nan 0.000 0.440 280 D N 3.887 124.328 120.400 0.068 0.000 2.496 280 D HA 0.207 4.848 4.640 0.000 0.000 0.283 280 D C 0.644 176.968 176.300 0.040 0.000 1.214 280 D CA -0.632 53.402 54.000 0.056 0.000 1.089 280 D CB 1.085 41.925 40.800 0.067 0.000 1.141 280 D HN 0.342 nan 8.370 nan 0.000 0.580 281 K N -0.932 119.487 120.400 0.031 0.000 2.442 281 K HA -0.051 4.269 4.320 0.000 0.000 0.198 281 K C 1.930 178.540 176.600 0.016 0.000 1.042 281 K CA 1.402 57.703 56.287 0.023 0.000 0.958 281 K CB -0.155 32.355 32.500 0.017 0.000 0.766 281 K HN 0.589 nan 8.250 nan 0.000 0.474 282 T N -3.455 111.106 114.554 0.012 0.000 2.914 282 T HA 0.159 4.509 4.350 0.000 0.000 0.240 282 T C 1.481 176.176 174.700 -0.009 0.000 1.025 282 T CA 0.799 62.897 62.100 -0.004 0.000 1.198 282 T CB 0.229 69.086 68.868 -0.017 0.000 0.892 282 T HN 0.220 nan 8.240 nan 0.000 0.417 283 G N 0.869 109.667 108.800 -0.004 0.000 2.240 283 G HA2 0.052 4.012 3.960 0.000 0.000 0.181 283 G HA3 0.052 4.012 3.960 0.000 0.000 0.181 283 G C -0.294 174.586 174.900 -0.033 0.000 1.028 283 G CA -0.118 44.966 45.100 -0.026 0.000 0.760 283 G HN 0.644 nan 8.290 nan 0.000 0.508 284 I N 2.273 122.854 120.570 0.017 0.000 2.404 284 I HA 0.720 4.890 4.170 0.000 0.000 0.293 284 I C 0.137 176.368 176.117 0.190 0.000 0.992 284 I CA -0.984 60.357 61.300 0.069 0.000 1.149 284 I CB 1.697 39.705 38.000 0.013 0.000 1.315 284 I HN 0.320 nan 8.210 nan 0.000 0.446 285 V N 6.507 126.566 119.914 0.242 0.000 2.581 285 V HA 0.732 4.852 4.120 0.000 0.000 0.303 285 V C -0.867 175.504 176.094 0.461 0.000 1.041 285 V CA -0.185 62.281 62.300 0.277 0.000 0.907 285 V CB 1.782 33.631 31.823 0.042 0.000 0.994 285 V HN 0.888 nan 8.190 nan 0.000 0.442 286 H N 4.225 123.394 119.070 0.165 0.000 3.087 286 H HA 0.659 5.215 4.556 0.000 0.000 0.348 286 H C -1.376 173.995 175.328 0.071 0.000 1.092 286 H CA -1.100 55.035 56.048 0.145 0.000 1.285 286 H CB 1.467 31.330 29.762 0.168 0.000 1.875 286 H HN 1.097 nan 8.280 nan 0.000 0.512 287 I N -0.170 120.407 120.570 0.011 0.000 2.534 287 I HA 0.417 4.587 4.170 0.000 0.000 0.286 287 I C -3.192 172.896 176.117 -0.048 0.000 1.094 287 I CA -2.309 58.969 61.300 -0.037 0.000 1.055 287 I CB 2.655 40.674 38.000 0.032 0.000 1.225 287 I HN 0.101 nan 8.210 nan 0.000 0.435 288 P HA 0.002 nan 4.420 nan 0.000 0.256 288 P C 0.253 177.422 177.300 -0.218 0.000 1.189 288 P CA 0.084 63.023 63.100 -0.267 0.000 0.808 288 P CB -0.135 31.458 31.700 -0.178 0.000 0.793 289 F N 2.080 121.995 119.950 -0.059 0.000 2.816 289 F HA 0.450 4.977 4.527 0.000 0.000 0.302 289 F C 1.042 176.711 175.800 -0.218 0.000 1.178 289 F CA -0.119 57.824 58.000 -0.095 0.000 1.421 289 F CB -0.676 38.288 39.000 -0.060 0.000 1.114 289 F HN 0.391 nan 8.300 nan 0.000 0.573 290 G N 0.013 108.653 108.800 -0.267 0.000 2.339 290 G HA2 0.193 4.153 3.960 0.000 0.000 0.275 290 G HA3 0.193 4.153 3.960 0.000 0.000 0.275 290 G C -1.513 173.186 174.900 -0.335 0.000 1.323 290 G CA -1.129 43.694 45.100 -0.461 0.000 0.927 290 G HN 0.206 nan 8.290 nan 0.000 0.486 291 K N -0.573 119.685 120.400 -0.237 0.000 2.313 291 K HA 0.621 4.941 4.320 0.000 0.000 0.235 291 K C 0.444 177.193 176.600 0.250 0.000 1.035 291 K CA -1.055 55.323 56.287 0.151 0.000 0.868 291 K CB 1.630 34.377 32.500 0.412 0.000 1.232 291 K HN 0.158 nan 8.250 nan 0.000 0.459 292 L N 1.867 123.207 121.223 0.196 0.000 2.645 292 L HA 0.006 4.346 4.340 0.000 0.000 0.235 292 L C 1.285 178.272 176.870 0.194 0.000 1.150 292 L CA 0.945 55.889 54.840 0.173 0.000 0.911 292 L CB -1.473 40.643 42.059 0.095 0.000 1.077 292 L HN 0.685 nan 8.230 nan 0.000 0.438 293 N N 0.018 118.884 118.700 0.277 0.000 2.415 293 N HA -0.050 4.691 4.740 0.000 0.000 0.174 293 N C 0.820 176.424 175.510 0.156 0.000 1.048 293 N CA -0.026 53.122 53.050 0.164 0.000 0.895 293 N CB 0.363 38.899 38.487 0.082 0.000 1.036 293 N HN 0.008 nan 8.380 nan 0.000 0.449 294 F N 2.618 122.608 119.950 0.066 0.000 2.587 294 F HA 0.050 4.577 4.527 0.000 0.000 0.327 294 F C 1.640 177.473 175.800 0.055 0.000 1.232 294 F CA -0.037 58.002 58.000 0.066 0.000 1.353 294 F CB 0.071 39.125 39.000 0.089 0.000 1.156 294 F HN -0.056 nan 8.300 nan 0.000 0.599 295 E N 0.300 120.639 120.200 0.231 0.000 2.569 295 E HA -0.037 4.313 4.350 0.000 0.000 0.258 295 E C 0.948 177.626 176.600 0.130 0.000 1.390 295 E CA -0.361 56.120 56.400 0.135 0.000 1.049 295 E CB 0.352 30.111 29.700 0.099 0.000 1.009 295 E HN 0.495 nan 8.360 nan 0.000 0.580 296 E N 0.807 121.054 120.200 0.079 0.000 2.057 296 E HA -0.101 4.249 4.350 0.000 0.000 0.190 296 E C 1.847 178.468 176.600 0.034 0.000 0.969 296 E CA 0.854 57.287 56.400 0.055 0.000 0.812 296 E CB -0.230 29.491 29.700 0.035 0.000 0.777 296 E HN 0.356 nan 8.360 nan 0.000 0.455 297 E N 1.409 121.626 120.200 0.029 0.000 2.209 297 E HA -0.157 4.194 4.350 0.000 0.000 0.196 297 E C 1.497 178.108 176.600 0.019 0.000 0.993 297 E CA 1.237 57.645 56.400 0.012 0.000 0.819 297 E CB -0.233 29.475 29.700 0.013 0.000 0.745 297 E HN 0.263 nan 8.360 nan 0.000 0.477 298 D N -0.050 120.383 120.400 0.055 0.000 2.091 298 D HA -0.076 4.564 4.640 0.000 0.000 0.199 298 D C 1.548 177.856 176.300 0.015 0.000 0.980 298 D CA 0.701 54.744 54.000 0.072 0.000 0.831 298 D CB -0.173 40.728 40.800 0.169 0.000 0.987 298 D HN 0.110 nan 8.370 nan 0.000 0.460 299 L N 0.425 121.657 121.223 0.015 0.000 2.551 299 L HA -0.102 4.239 4.340 0.000 0.000 0.230 299 L C 1.822 178.556 176.870 -0.227 0.000 1.163 299 L CA 0.349 55.137 54.840 -0.087 0.000 0.826 299 L CB -0.285 41.786 42.059 0.021 0.000 0.943 299 L HN 0.138 nan 8.230 nan 0.000 0.452 300 L N -0.349 120.801 121.223 -0.121 0.000 2.130 300 L HA -0.061 4.279 4.340 0.000 0.000 0.200 300 L C 2.483 179.309 176.870 -0.073 0.000 1.075 300 L CA 0.741 55.510 54.840 -0.119 0.000 0.768 300 L CB -0.352 41.657 42.059 -0.084 0.000 0.933 300 L HN 0.228 nan 8.230 nan 0.000 0.451 301 I N -2.219 118.334 120.570 -0.027 0.000 2.361 301 I HA -0.181 3.989 4.170 0.000 0.000 0.251 301 I C 2.077 178.216 176.117 0.037 0.000 1.133 301 I CA 1.330 62.661 61.300 0.050 0.000 1.413 301 I CB -0.560 37.469 38.000 0.048 0.000 1.073 301 I HN 0.272 nan 8.210 nan 0.000 0.424 302 N N 1.713 120.381 118.700 -0.054 0.000 2.109 302 N HA -0.112 4.628 4.740 0.000 0.000 0.188 302 N C 2.055 177.482 175.510 -0.138 0.000 1.034 302 N CA 1.251 54.258 53.050 -0.071 0.000 0.846 302 N CB -0.377 38.069 38.487 -0.069 0.000 1.010 302 N HN 0.346 nan 8.380 nan 0.000 0.425 303 L N 0.614 121.613 121.223 -0.374 0.000 2.046 303 L HA -0.105 4.235 4.340 0.000 0.000 0.208 303 L C 2.111 178.939 176.870 -0.070 0.000 1.077 303 L CA 1.494 56.113 54.840 -0.368 0.000 0.747 303 L CB -0.983 40.717 42.059 -0.599 0.000 0.896 303 L HN -0.010 nan 8.230 nan 0.000 0.432 304 F N 1.165 121.015 119.950 -0.167 0.000 2.102 304 F HA -0.146 4.381 4.527 0.000 0.000 0.298 304 F C 2.431 178.177 175.800 -0.090 0.000 1.105 304 F CA 1.614 59.547 58.000 -0.111 0.000 1.239 304 F CB -0.546 38.397 39.000 -0.096 0.000 0.991 304 F HN 0.145 nan 8.300 nan 0.000 0.474 305 A N -0.720 122.020 122.820 -0.132 0.000 1.972 305 A HA -0.148 4.172 4.320 0.000 0.000 0.219 305 A C 2.181 179.656 177.584 -0.182 0.000 1.169 305 A CA 2.114 54.033 52.037 -0.196 0.000 0.635 305 A CB -1.399 17.573 19.000 -0.046 0.000 0.810 305 A HN 0.438 nan 8.150 nan 0.000 0.446 306 T N 0.366 114.843 114.554 -0.130 0.000 2.746 306 T HA -0.093 4.257 4.350 0.000 0.000 0.267 306 T C 1.778 176.312 174.700 -0.275 0.000 1.039 306 T CA 1.585 63.604 62.100 -0.135 0.000 1.142 306 T CB -0.362 68.471 68.868 -0.058 0.000 0.866 306 T HN 0.462 nan 8.240 nan 0.000 0.444 307 I N 0.574 120.954 120.570 -0.316 0.000 2.206 307 I HA -0.067 4.103 4.170 0.000 0.000 0.239 307 I C 2.542 178.442 176.117 -0.362 0.000 1.078 307 I CA 0.948 62.001 61.300 -0.413 0.000 1.367 307 I CB -0.337 37.451 38.000 -0.354 0.000 1.078 307 I HN 0.074 nan 8.210 nan 0.000 0.413 308 K N 1.046 121.170 120.400 -0.460 0.000 2.228 308 K HA -0.207 4.113 4.320 0.000 0.000 0.205 308 K C 2.142 178.618 176.600 -0.208 0.000 1.045 308 K CA 1.814 57.853 56.287 -0.413 0.000 0.931 308 K CB -0.343 31.752 32.500 -0.675 0.000 0.727 308 K HN 0.214 nan 8.250 nan 0.000 0.458 309 S N -1.141 114.465 115.700 -0.156 0.000 2.356 309 S HA -0.024 4.446 4.470 0.000 0.000 0.219 309 S C 1.784 176.431 174.600 0.079 0.000 1.036 309 S CA 0.871 59.062 58.200 -0.016 0.000 0.965 309 S CB -0.445 62.782 63.200 0.046 0.000 0.864 309 S HN 0.189 nan 8.310 nan 0.000 0.471 310 V N 2.049 121.976 119.914 0.021 0.000 2.594 310 V HA -0.109 4.011 4.120 0.000 0.000 0.253 310 V C 2.037 178.280 176.094 0.249 0.000 1.069 310 V CA 2.329 64.671 62.300 0.071 0.000 1.082 310 V CB -0.685 30.970 31.823 -0.281 0.000 0.680 310 V HN 0.567 nan 8.190 nan 0.000 0.469 311 E N 0.299 120.640 120.200 0.236 0.000 2.110 311 E HA -0.185 4.165 4.350 0.000 0.000 0.193 311 E C 2.028 178.740 176.600 0.188 0.000 0.988 311 E CA 1.765 58.383 56.400 0.363 0.000 0.804 311 E CB -0.339 29.434 29.700 0.122 0.000 0.745 311 E HN 0.840 nan 8.360 nan 0.000 0.458 312 T N -0.906 113.706 114.554 0.096 0.000 3.160 312 T HA 0.037 4.387 4.350 0.000 0.000 0.257 312 T C 0.960 175.689 174.700 0.048 0.000 1.147 312 T CA 0.274 62.403 62.100 0.048 0.000 1.064 312 T CB -0.033 68.850 68.868 0.025 0.000 0.949 312 T HN -0.033 nan 8.240 nan 0.000 0.526 313 N N 1.641 120.395 118.700 0.090 0.000 2.234 313 N HA 0.117 4.858 4.740 0.000 0.000 0.227 313 N C -0.141 175.377 175.510 0.013 0.000 1.151 313 N CA -0.148 52.951 53.050 0.081 0.000 0.865 313 N CB 0.681 39.281 38.487 0.187 0.000 1.066 313 N HN 0.733 nan 8.380 nan 0.000 0.515 314 K N 1.869 122.202 120.400 -0.111 0.000 2.350 314 K HA 0.274 4.594 4.320 0.000 0.000 0.279 314 K C -2.335 174.078 176.600 -0.312 0.000 1.027 314 K CA -1.098 54.911 56.287 -0.463 0.000 0.969 314 K CB 0.203 32.186 32.500 -0.861 0.000 0.954 314 K HN -0.111 nan 8.250 nan 0.000 0.474 315 P HA -0.034 nan 4.420 nan 0.000 0.271 315 P C 0.504 177.715 177.300 -0.150 0.000 1.216 315 P CA -0.288 62.728 63.100 -0.139 0.000 0.776 315 P CB 1.202 32.863 31.700 -0.065 0.000 0.881 316 T N -1.172 113.327 114.554 -0.092 0.000 3.007 316 T HA -0.035 4.315 4.350 0.000 0.000 0.270 316 T C 1.840 176.502 174.700 -0.063 0.000 1.107 316 T CA 1.153 63.208 62.100 -0.075 0.000 1.118 316 T CB -0.938 67.902 68.868 -0.048 0.000 0.889 316 T HN 0.488 nan 8.240 nan 0.000 0.506 317 G N 0.955 109.719 108.800 -0.061 0.000 2.712 317 G HA2 0.437 4.397 3.960 0.000 0.000 0.212 317 G HA3 0.437 4.397 3.960 0.000 0.000 0.212 317 G C 0.645 175.512 174.900 -0.056 0.000 1.142 317 G CA 0.025 45.091 45.100 -0.057 0.000 0.789 317 G HN 0.837 nan 8.290 nan 0.000 0.535 318 A N 0.318 123.102 122.820 -0.060 0.000 2.462 318 A HA 0.537 4.857 4.320 0.000 0.000 0.243 318 A C 0.355 177.931 177.584 -0.013 0.000 1.076 318 A CA 0.064 52.087 52.037 -0.024 0.000 0.773 318 A CB 0.556 19.527 19.000 -0.047 0.000 1.010 318 A HN 0.104 nan 8.150 nan 0.000 0.493 319 K N 1.763 122.170 120.400 0.012 0.000 2.397 319 K HA 0.576 4.896 4.320 0.000 0.000 0.253 319 K C 0.333 176.955 176.600 0.038 0.000 0.932 319 K CA 0.634 56.929 56.287 0.013 0.000 0.795 319 K CB 1.214 33.712 32.500 -0.003 0.000 1.159 319 K HN 2.044 nan 8.250 nan 0.000 0.424 320 G N 1.461 110.288 108.800 0.045 0.000 2.593 320 G HA2 -0.250 3.710 3.960 0.000 0.000 0.237 320 G HA3 -0.250 3.710 3.960 0.000 0.000 0.237 320 G C -0.460 174.501 174.900 0.102 0.000 1.312 320 G CA -0.357 44.780 45.100 0.061 0.000 0.896 320 G HN 1.014 nan 8.290 nan 0.000 0.574 321 V N -1.868 118.111 119.914 0.109 0.000 2.509 321 V HA 0.379 4.499 4.120 0.000 0.000 0.297 321 V C 1.279 177.481 176.094 0.180 0.000 1.014 321 V CA 1.077 63.472 62.300 0.160 0.000 1.127 321 V CB 0.693 32.597 31.823 0.134 0.000 0.925 321 V HN 1.393 nan 8.190 nan 0.000 0.480 322 Y N 5.414 125.767 120.300 0.087 0.000 2.517 322 Y HA 0.356 4.906 4.550 0.000 0.000 0.281 322 Y C 0.306 176.013 175.900 -0.322 0.000 1.125 322 Y CA -0.975 57.051 58.100 -0.123 0.000 1.283 322 Y CB 0.370 38.741 38.460 -0.148 0.000 1.042 322 Y HN 0.699 nan 8.280 nan 0.000 0.547 323 W N 1.103 122.413 121.300 0.017 0.000 2.619 323 W HA 0.442 5.102 4.660 0.000 0.000 0.327 323 W C 0.699 177.230 176.519 0.019 0.000 1.027 323 W CA -0.971 56.362 57.345 -0.020 0.000 1.233 323 W CB 1.386 30.887 29.460 0.069 0.000 1.370 323 W HN -0.329 nan 8.180 nan 0.000 0.453 324 K N 1.534 122.038 120.400 0.173 0.000 2.099 324 K HA 0.142 4.462 4.320 0.000 0.000 0.203 324 K C 0.346 177.039 176.600 0.155 0.000 1.047 324 K CA 0.950 57.314 56.287 0.128 0.000 0.963 324 K CB 0.247 32.786 32.500 0.066 0.000 0.759 324 K HN 0.395 nan 8.250 nan 0.000 0.451 325 S N -0.568 115.249 115.700 0.195 0.000 2.556 325 S HA 0.623 5.093 4.470 0.000 0.000 0.280 325 S C -1.429 173.286 174.600 0.192 0.000 1.141 325 S CA -1.197 57.108 58.200 0.173 0.000 0.883 325 S CB 1.777 65.112 63.200 0.225 0.000 1.103 325 S HN 0.157 nan 8.310 nan 0.000 0.453 326 A N 1.827 124.636 122.820 -0.019 0.000 2.337 326 A HA 0.914 5.235 4.320 0.000 0.000 0.329 326 A C -0.975 176.375 177.584 -0.389 0.000 1.146 326 A CA -0.542 51.315 52.037 -0.301 0.000 0.800 326 A CB 0.560 19.287 19.000 -0.456 0.000 1.220 326 A HN 0.925 nan 8.150 nan 0.000 0.472 327 H N -0.222 118.576 119.070 -0.452 0.000 2.895 327 H HA 0.647 5.203 4.556 0.000 0.000 0.373 327 H C -1.071 174.130 175.328 -0.212 0.000 1.174 327 H CA -0.645 55.271 56.048 -0.221 0.000 1.144 327 H CB 1.615 31.330 29.762 -0.078 0.000 1.793 327 H HN 0.464 nan 8.280 nan 0.000 0.551 328 I N 2.288 122.865 120.570 0.013 0.000 2.563 328 I HA 0.232 4.402 4.170 0.000 0.000 0.276 328 I C -0.383 175.750 176.117 0.027 0.000 1.074 328 I CA -0.420 60.904 61.300 0.040 0.000 1.124 328 I CB 0.665 38.735 38.000 0.118 0.000 1.225 328 I HN 0.568 nan 8.210 nan 0.000 0.482 329 S N 2.920 118.613 115.700 -0.011 0.000 2.747 329 S HA 0.715 5.185 4.470 0.000 0.000 0.300 329 S C 0.003 174.572 174.600 -0.051 0.000 1.121 329 S CA -0.561 57.638 58.200 -0.002 0.000 0.995 329 S CB 2.201 65.443 63.200 0.070 0.000 1.113 329 S HN 0.342 nan 8.310 nan 0.000 0.547 330 S N 0.360 116.041 115.700 -0.031 0.000 2.618 330 S HA 0.474 4.944 4.470 0.000 0.000 0.284 330 S C 1.484 176.078 174.600 -0.009 0.000 1.102 330 S CA -0.229 57.946 58.200 -0.041 0.000 0.984 330 S CB 0.613 63.793 63.200 -0.033 0.000 1.280 330 S HN 0.816 nan 8.310 nan 0.000 0.525 331 S N -0.222 115.481 115.700 0.005 0.000 2.354 331 S HA -0.017 4.453 4.470 0.000 0.000 0.219 331 S C 0.614 175.228 174.600 0.024 0.000 1.035 331 S CA 1.476 59.697 58.200 0.036 0.000 1.037 331 S CB -0.221 63.023 63.200 0.072 0.000 0.956 331 S HN 0.462 nan 8.310 nan 0.000 0.428 332 M N 0.620 120.213 119.600 -0.012 0.000 1.996 332 M HA 0.603 5.083 4.480 0.000 0.000 0.268 332 M C -0.599 175.634 176.300 -0.112 0.000 0.888 332 M CA 0.027 55.302 55.300 -0.042 0.000 0.939 332 M CB 0.987 33.562 32.600 -0.043 0.000 1.736 332 M HN 0.295 nan 8.290 nan 0.000 0.407 333 G N 3.124 111.872 108.800 -0.086 0.000 2.489 333 G HA2 0.582 4.543 3.960 0.000 0.000 0.291 333 G HA3 0.582 4.543 3.960 0.000 0.000 0.291 333 G C -3.378 171.488 174.900 -0.056 0.000 1.487 333 G CA -0.912 44.116 45.100 -0.119 0.000 0.795 333 G HN 0.399 nan 8.290 nan 0.000 0.513 334 P HA 0.298 nan 4.420 nan 0.000 0.270 334 P C 0.178 177.474 177.300 -0.007 0.000 1.221 334 P CA 0.042 63.133 63.100 -0.015 0.000 0.788 334 P CB 0.588 32.274 31.700 -0.024 0.000 0.904 335 S N 0.647 116.361 115.700 0.023 0.000 2.719 335 S HA 0.675 5.145 4.470 0.000 0.000 0.285 335 S C -0.194 174.416 174.600 0.017 0.000 1.137 335 S CA -0.438 57.800 58.200 0.063 0.000 1.012 335 S CB 0.600 63.890 63.200 0.150 0.000 1.134 335 S HN 0.448 nan 8.310 nan 0.000 0.544 336 I N 1.407 121.991 120.570 0.023 0.000 2.715 336 I HA 0.256 4.427 4.170 0.000 0.000 0.288 336 I C -0.976 175.014 176.117 -0.211 0.000 1.371 336 I CA -0.459 60.773 61.300 -0.115 0.000 1.056 336 I CB 1.764 39.647 38.000 -0.195 0.000 1.339 336 I HN 0.679 nan 8.210 nan 0.000 0.425 337 R N 7.452 127.773 120.500 -0.298 0.000 2.343 337 R HA 0.319 4.660 4.340 0.000 0.000 0.326 337 R C -1.216 174.952 176.300 -0.220 0.000 1.055 337 R CA -0.305 55.511 56.100 -0.472 0.000 0.961 337 R CB 0.541 30.637 30.300 -0.340 0.000 0.978 337 R HN 0.568 nan 8.270 nan 0.000 0.443 338 L N 4.735 125.814 121.223 -0.241 0.000 2.325 338 L HA 0.297 4.637 4.340 0.000 0.000 0.279 338 L C -0.748 176.065 176.870 -0.094 0.000 1.054 338 L CA -0.277 54.492 54.840 -0.118 0.000 0.804 338 L CB 1.542 43.537 42.059 -0.107 0.000 1.200 338 L HN 0.740 nan 8.230 nan 0.000 0.436 339 N N 5.249 123.923 118.700 -0.042 0.000 2.415 339 N HA 0.074 4.814 4.740 0.000 0.000 0.246 339 N C 1.311 176.811 175.510 -0.017 0.000 1.078 339 N CA -0.244 52.788 53.050 -0.031 0.000 0.942 339 N CB 0.694 39.167 38.487 -0.023 0.000 1.140 339 N HN 0.758 nan 8.380 nan 0.000 0.501 340 I N 1.676 122.227 120.570 -0.031 0.000 2.361 340 I HA -0.152 4.018 4.170 0.000 0.000 0.251 340 I C 1.696 177.790 176.117 -0.038 0.000 1.133 340 I CA 0.581 61.850 61.300 -0.052 0.000 1.413 340 I CB -0.095 37.778 38.000 -0.212 0.000 1.073 340 I HN 0.213 nan 8.210 nan 0.000 0.424 341 R N 1.474 121.952 120.500 -0.036 0.000 2.096 341 R HA 0.028 4.368 4.340 0.000 0.000 0.235 341 R C 1.122 177.439 176.300 0.028 0.000 1.127 341 R CA 0.968 57.063 56.100 -0.008 0.000 0.968 341 R CB -0.679 29.614 30.300 -0.012 0.000 0.861 341 R HN 0.672 nan 8.270 nan 0.000 0.440 342 E N 0.000 120.206 120.200 0.010 0.000 2.725 342 E HA 0.000 4.350 4.350 0.000 0.000 0.291 342 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 342 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440