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 3cvg_1_C DATA FIRST_RESID 97 DATA SEQUENCE ITYSPVAERI SIKHGISESP SYYAFRDHFX LIGPPSNPAK LSGDSDIADX DATA SEQUENCE FSKXHDAAEA GNTKPPVRFL SRYDKSATNI KEAELWLSIG QVPWATAYST DATA SEQUENCE WYHQYITFPI QALTAAILLR EYTITDYGTY LSIPRGLRDQ XVIYKKGTND DATA SEQUENCE ADDPLLNPAH LLVGARAKNA EXAKEFAKWL VSKEGGQKVI EGFKKDGQQL DATA SEQUENCE YSPAPYR 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 97 I HA 0.000 nan 4.170 nan 0.000 0.288 97 I C 0.000 175.932 176.117 -0.309 0.000 1.063 97 I CA 0.000 61.250 61.300 -0.083 0.000 1.566 97 I CB 0.000 38.017 38.000 0.029 0.000 1.214 98 T N -0.033 114.320 114.554 -0.335 0.000 2.944 98 T HA 0.607 4.957 4.350 0.000 0.000 0.284 98 T C -0.386 173.960 174.700 -0.590 0.000 1.010 98 T CA -0.410 61.464 62.100 -0.376 0.000 1.025 98 T CB 1.750 70.527 68.868 -0.151 0.000 1.079 98 T HN 0.274 nan 8.240 nan 0.000 0.516 99 Y N 0.313 120.595 120.300 -0.031 0.000 2.617 99 Y HA 0.616 5.166 4.550 0.000 0.000 0.328 99 Y C 0.762 176.655 175.900 -0.011 0.000 0.946 99 Y CA -0.830 57.244 58.100 -0.044 0.000 1.241 99 Y CB 0.404 38.854 38.460 -0.016 0.000 1.226 99 Y HN 0.776 nan 8.280 nan 0.000 0.582 100 S N 0.094 115.815 115.700 0.036 0.000 2.461 100 S HA 0.320 4.790 4.470 0.000 0.000 0.245 100 S C -2.567 171.984 174.600 -0.081 0.000 1.039 100 S CA -1.002 57.202 58.200 0.008 0.000 1.077 100 S CB 1.109 64.321 63.200 0.020 0.000 1.171 100 S HN -0.018 nan 8.310 nan 0.000 0.433 101 P HA -0.116 nan 4.420 nan 0.000 0.214 101 P C 1.612 178.813 177.300 -0.166 0.000 1.163 101 P CA 0.974 63.937 63.100 -0.228 0.000 0.889 101 P CB 0.153 31.734 31.700 -0.199 0.000 0.790 102 V N 0.154 120.007 119.914 -0.102 0.000 2.287 102 V HA -0.293 3.827 4.120 0.000 0.000 0.248 102 V C 2.451 178.494 176.094 -0.084 0.000 1.053 102 V CA 2.374 64.626 62.300 -0.080 0.000 1.027 102 V CB -1.790 30.002 31.823 -0.052 0.000 0.646 102 V HN 0.110 nan 8.190 nan 0.000 0.447 103 A N -0.607 122.167 122.820 -0.076 0.000 1.978 103 A HA -0.267 4.053 4.320 0.000 0.000 0.220 103 A C 2.143 179.670 177.584 -0.095 0.000 1.170 103 A CA 2.027 54.017 52.037 -0.078 0.000 0.636 103 A CB -0.453 18.515 19.000 -0.053 0.000 0.810 103 A HN 0.654 nan 8.150 nan 0.000 0.448 104 E N -0.879 119.254 120.200 -0.112 0.000 2.047 104 E HA -0.171 4.179 4.350 0.000 0.000 0.191 104 E C 2.299 178.830 176.600 -0.114 0.000 0.987 104 E CA 1.179 57.503 56.400 -0.126 0.000 0.799 104 E CB -0.156 29.426 29.700 -0.197 0.000 0.752 104 E HN 0.598 nan 8.360 nan 0.000 0.449 105 R N 0.783 121.212 120.500 -0.119 0.000 2.091 105 R HA -0.148 4.192 4.340 0.000 0.000 0.238 105 R C 2.236 178.507 176.300 -0.048 0.000 1.136 105 R CA 1.337 57.386 56.100 -0.084 0.000 0.959 105 R CB -0.225 30.028 30.300 -0.077 0.000 0.856 105 R HN 0.170 nan 8.270 nan 0.000 0.437 106 I N 0.161 120.684 120.570 -0.078 0.000 2.286 106 I HA -0.251 3.919 4.170 0.000 0.000 0.248 106 I C 2.118 178.145 176.117 -0.149 0.000 1.115 106 I CA 1.167 62.384 61.300 -0.138 0.000 1.392 106 I CB -0.222 37.641 38.000 -0.230 0.000 1.065 106 I HN 0.165 nan 8.210 nan 0.000 0.418 107 S N 0.668 116.305 115.700 -0.105 0.000 2.399 107 S HA -0.079 4.391 4.470 0.000 0.000 0.231 107 S C 1.927 176.523 174.600 -0.006 0.000 1.022 107 S CA 1.160 59.322 58.200 -0.063 0.000 0.983 107 S CB -0.149 63.018 63.200 -0.055 0.000 0.803 107 S HN 0.340 nan 8.310 nan 0.000 0.480 108 I N 0.856 121.424 120.570 -0.003 0.000 2.260 108 I HA -0.079 4.091 4.170 0.000 0.000 0.237 108 I C 2.445 178.599 176.117 0.061 0.000 1.075 108 I CA 0.852 62.160 61.300 0.014 0.000 1.376 108 I CB -0.301 37.686 38.000 -0.022 0.000 1.107 108 I HN 0.166 nan 8.210 nan 0.000 0.420 109 K N 0.496 120.953 120.400 0.095 0.000 2.173 109 K HA -0.256 4.064 4.320 0.000 0.000 0.207 109 K C 1.494 178.167 176.600 0.121 0.000 1.046 109 K CA 1.816 58.172 56.287 0.115 0.000 0.929 109 K CB -0.112 32.479 32.500 0.152 0.000 0.720 109 K HN 0.397 nan 8.250 nan 0.000 0.453 110 H N -1.235 117.825 119.070 -0.017 0.000 2.524 110 H HA 0.211 4.767 4.556 0.000 0.000 0.280 110 H C 0.911 176.234 175.328 -0.008 0.000 1.018 110 H CA 0.468 56.509 56.048 -0.012 0.000 1.165 110 H CB 0.503 30.259 29.762 -0.011 0.000 1.411 110 H HN 0.467 nan 8.280 nan 0.000 0.569 111 G N 1.015 109.869 108.800 0.091 0.000 2.212 111 G HA2 -0.327 3.633 3.960 0.000 0.000 0.267 111 G HA3 -0.327 3.633 3.960 0.000 0.000 0.267 111 G C 0.973 175.905 174.900 0.054 0.000 1.002 111 G CA 0.874 46.005 45.100 0.052 0.000 0.729 111 G HN 0.553 nan 8.290 nan 0.000 0.517 112 I N 0.517 121.126 120.570 0.066 0.000 3.578 112 I HA 0.198 4.368 4.170 0.000 0.000 0.295 112 I C 1.253 177.387 176.117 0.028 0.000 1.280 112 I CA 0.964 62.290 61.300 0.043 0.000 1.347 112 I CB -0.057 37.963 38.000 0.033 0.000 1.051 112 I HN 0.448 nan 8.210 nan 0.000 0.460 113 S N -0.567 115.151 115.700 0.029 0.000 2.537 113 S HA 0.408 4.878 4.470 0.000 0.000 0.270 113 S C -0.858 173.761 174.600 0.032 0.000 1.142 113 S CA -0.962 57.255 58.200 0.028 0.000 0.870 113 S CB 1.984 65.193 63.200 0.014 0.000 1.112 113 S HN 0.070 nan 8.310 nan 0.000 0.466 114 E N 1.056 121.285 120.200 0.049 0.000 2.354 114 E HA 0.438 4.788 4.350 0.000 0.000 0.269 114 E C -0.377 176.240 176.600 0.029 0.000 1.036 114 E CA -0.241 56.191 56.400 0.054 0.000 0.876 114 E CB 1.299 31.053 29.700 0.090 0.000 1.009 114 E HN 0.592 nan 8.360 nan 0.000 0.416 115 S N 2.873 118.574 115.700 0.003 0.000 2.593 115 S HA 0.550 5.020 4.470 0.000 0.000 0.297 115 S C -2.219 172.349 174.600 -0.054 0.000 1.112 115 S CA -1.425 56.742 58.200 -0.054 0.000 1.043 115 S CB 0.889 64.063 63.200 -0.045 0.000 1.054 115 S HN 0.242 nan 8.310 nan 0.000 0.516 116 P HA 0.343 nan 4.420 nan 0.000 0.279 116 P C -1.080 175.927 177.300 -0.489 0.000 1.282 116 P CA -0.620 62.325 63.100 -0.258 0.000 0.788 116 P CB 0.362 31.921 31.700 -0.235 0.000 1.139 117 S N -0.932 114.524 115.700 -0.406 0.000 2.585 117 S HA 0.435 4.905 4.470 0.000 0.000 0.277 117 S C -1.019 173.310 174.600 -0.452 0.000 1.241 117 S CA -0.567 57.416 58.200 -0.361 0.000 1.041 117 S CB 0.175 63.271 63.200 -0.174 0.000 0.987 117 S HN 0.222 nan 8.310 nan 0.000 0.512 118 Y N 0.815 121.186 120.300 0.118 0.000 2.417 118 Y HA 0.313 4.864 4.550 0.000 0.000 0.336 118 Y C -0.223 175.722 175.900 0.074 0.000 0.961 118 Y CA -1.209 56.952 58.100 0.103 0.000 1.215 118 Y CB 0.252 38.752 38.460 0.067 0.000 1.120 118 Y HN 0.728 nan 8.280 nan 0.000 0.499 119 Y N 2.671 122.975 120.300 0.006 0.000 2.677 119 Y HA 0.231 4.781 4.550 0.000 0.000 0.335 119 Y C 0.921 176.744 175.900 -0.129 0.000 1.162 119 Y CA -0.239 57.686 58.100 -0.291 0.000 1.483 119 Y CB 0.636 38.937 38.460 -0.266 0.000 1.209 119 Y HN 0.786 nan 8.280 nan 0.000 0.528 120 A N 6.135 129.032 122.820 0.128 0.000 1.901 120 A HA 0.294 4.614 4.320 0.000 0.000 0.210 120 A C -0.167 177.677 177.584 0.434 0.000 1.208 120 A CA 1.167 53.357 52.037 0.255 0.000 0.644 120 A CB -0.061 19.139 19.000 0.334 0.000 0.863 120 A HN 0.800 nan 8.150 nan 0.000 0.454 121 F N -3.664 116.348 119.950 0.102 0.000 2.926 121 F HA 0.677 5.204 4.527 0.000 0.000 0.321 121 F C -1.073 174.806 175.800 0.132 0.000 1.168 121 F CA -1.486 56.572 58.000 0.096 0.000 0.890 121 F CB 0.909 39.930 39.000 0.035 0.000 1.357 121 F HN -0.186 nan 8.300 nan 0.000 0.468 122 R N 1.291 121.887 120.500 0.160 0.000 2.409 122 R HA 0.366 4.707 4.340 0.000 0.000 0.313 122 R C -1.644 174.548 176.300 -0.181 0.000 0.953 122 R CA -0.792 55.275 56.100 -0.055 0.000 0.849 122 R CB 1.589 31.908 30.300 0.031 0.000 1.171 122 R HN 0.679 nan 8.270 nan 0.000 0.458 123 D N 0.850 121.043 120.400 -0.346 0.000 2.387 123 D HA 0.288 4.928 4.640 0.000 0.000 0.255 123 D C -0.937 174.987 176.300 -0.628 0.000 1.081 123 D CA -0.329 53.538 54.000 -0.223 0.000 0.994 123 D CB 0.902 41.600 40.800 -0.171 0.000 1.127 123 D HN 0.454 nan 8.370 nan 0.000 0.513 124 H N -0.171 118.916 119.070 0.028 0.000 2.771 124 H HA 0.399 4.956 4.556 0.000 0.000 0.361 124 H C -0.735 174.553 175.328 -0.066 0.000 1.108 124 H CA -0.644 55.402 56.048 -0.002 0.000 1.201 124 H CB 0.776 30.571 29.762 0.054 0.000 1.681 124 H HN 0.157 nan 8.280 nan 0.000 0.534 128 I N 1.958 122.694 120.570 0.278 0.000 2.957 128 I HA 1.139 5.309 4.170 0.000 0.000 0.310 128 I C 0.198 176.521 176.117 0.344 0.000 1.063 128 I CA -0.012 61.432 61.300 0.240 0.000 1.033 128 I CB 2.042 40.092 38.000 0.082 0.000 1.230 128 I HN 0.706 nan 8.210 nan 0.000 0.447 129 G N 1.182 110.148 108.800 0.276 0.000 2.550 129 G HA2 0.615 4.575 3.960 0.000 0.000 0.293 129 G HA3 0.615 4.575 3.960 0.000 0.000 0.293 129 G C -3.304 171.562 174.900 -0.057 0.000 1.402 129 G CA -1.144 43.938 45.100 -0.030 0.000 0.784 129 G HN 0.611 nan 8.290 nan 0.000 0.482 130 P HA 0.235 nan 4.420 nan 0.000 0.268 130 P C -2.164 175.142 177.300 0.010 0.000 1.205 130 P CA -0.956 62.070 63.100 -0.124 0.000 0.771 130 P CB 1.576 33.170 31.700 -0.177 0.000 0.858 131 P HA -0.167 nan 4.420 nan 0.000 0.218 131 P C 1.665 179.014 177.300 0.081 0.000 1.148 131 P CA 1.780 64.908 63.100 0.048 0.000 0.822 131 P CB -0.317 31.391 31.700 0.013 0.000 0.784 132 S N -1.491 114.237 115.700 0.047 0.000 2.547 132 S HA -0.098 4.372 4.470 0.000 0.000 0.235 132 S C 1.014 175.660 174.600 0.076 0.000 0.980 132 S CA 0.449 58.678 58.200 0.048 0.000 0.941 132 S CB -1.537 61.675 63.200 0.020 0.000 0.763 132 S HN 0.081 nan 8.310 nan 0.000 0.532 133 N N 2.347 121.117 118.700 0.117 0.000 2.678 133 N HA -0.104 4.636 4.740 0.000 0.000 0.268 133 N C -1.306 174.273 175.510 0.116 0.000 1.010 133 N CA 0.823 53.963 53.050 0.150 0.000 0.784 133 N CB -0.566 38.056 38.487 0.225 0.000 0.905 133 N HN 0.349 nan 8.380 nan 0.000 0.552 134 P HA -0.135 nan 4.420 nan 0.000 0.219 134 P C 0.804 178.141 177.300 0.062 0.000 1.146 134 P CA 1.698 64.852 63.100 0.090 0.000 0.808 134 P CB -0.036 31.717 31.700 0.088 0.000 0.779 135 A N -0.194 122.675 122.820 0.082 0.000 2.251 135 A HA 0.055 4.376 4.320 0.000 0.000 0.209 135 A C 0.888 178.394 177.584 -0.130 0.000 1.187 135 A CA 0.039 52.005 52.037 -0.118 0.000 0.823 135 A CB -0.859 17.894 19.000 -0.412 0.000 0.846 135 A HN 0.106 nan 8.150 nan 0.000 0.486 136 K N -0.383 119.980 120.400 -0.062 0.000 3.077 136 K HA -0.164 4.156 4.320 0.000 0.000 0.264 136 K C -0.653 175.892 176.600 -0.092 0.000 1.008 136 K CA 0.396 56.654 56.287 -0.049 0.000 0.740 136 K CB -1.948 30.532 32.500 -0.032 0.000 1.273 136 K HN 0.560 nan 8.250 nan 0.000 0.477 137 L N 1.005 122.110 121.223 -0.196 0.000 2.461 137 L HA 0.114 4.454 4.340 0.000 0.000 0.272 137 L C 1.137 177.998 176.870 -0.015 0.000 1.197 137 L CA 0.435 55.159 54.840 -0.194 0.000 0.836 137 L CB 0.782 42.588 42.059 -0.422 0.000 1.105 137 L HN 0.475 nan 8.230 nan 0.000 0.477 138 S N 0.467 116.181 115.700 0.024 0.000 2.672 138 S HA 0.847 5.318 4.470 0.000 0.000 0.271 138 S C -0.148 174.488 174.600 0.059 0.000 1.171 138 S CA -0.316 57.925 58.200 0.067 0.000 0.817 138 S CB 1.343 64.567 63.200 0.039 0.000 1.150 138 S HN 1.241 nan 8.310 nan 0.000 0.478 139 G N 1.186 110.019 108.800 0.055 0.000 2.641 139 G HA2 -0.043 3.917 3.960 0.000 0.000 0.254 139 G HA3 -0.043 3.917 3.960 0.000 0.000 0.254 139 G C -0.314 174.616 174.900 0.050 0.000 1.315 139 G CA 0.846 45.971 45.100 0.041 0.000 0.907 139 G HN 1.852 nan 8.290 nan 0.000 0.572 140 D N -1.351 119.072 120.400 0.038 0.000 2.651 140 D HA 0.394 5.034 4.640 0.000 0.000 0.280 140 D C 0.684 177.005 176.300 0.035 0.000 1.496 140 D CA 1.009 55.033 54.000 0.040 0.000 0.792 140 D CB -0.317 40.499 40.800 0.027 0.000 1.144 140 D HN 1.242 nan 8.370 nan 0.000 0.470 141 S N -1.151 114.568 115.700 0.031 0.000 2.806 141 S HA 0.542 5.012 4.470 0.000 0.000 0.306 141 S C -0.506 174.107 174.600 0.022 0.000 1.167 141 S CA -0.552 57.663 58.200 0.025 0.000 0.847 141 S CB 1.827 65.037 63.200 0.016 0.000 1.216 141 S HN -0.076 nan 8.310 nan 0.000 0.532 142 D N -0.318 120.090 120.400 0.012 0.000 3.082 142 D HA -0.141 4.499 4.640 0.000 0.000 0.234 142 D C 0.287 176.593 176.300 0.009 0.000 1.159 142 D CA 0.587 54.588 54.000 0.002 0.000 0.875 142 D CB -1.034 39.765 40.800 -0.003 0.000 0.946 142 D HN 0.675 nan 8.370 nan 0.000 0.411 143 I N 1.451 122.028 120.570 0.011 0.000 2.335 143 I HA -0.210 3.960 4.170 0.000 0.000 0.251 143 I C 2.203 178.331 176.117 0.018 0.000 1.129 143 I CA 2.378 63.702 61.300 0.040 0.000 1.402 143 I CB -0.247 37.754 38.000 0.001 0.000 1.069 143 I HN 0.420 nan 8.210 nan 0.000 0.424 144 A N -0.477 122.302 122.820 -0.068 0.000 1.902 144 A HA -0.188 4.132 4.320 0.000 0.000 0.217 144 A C 1.491 179.061 177.584 -0.024 0.000 1.181 144 A CA 1.456 53.431 52.037 -0.102 0.000 0.623 144 A CB -0.891 18.046 19.000 -0.106 0.000 0.818 144 A HN 0.569 nan 8.150 nan 0.000 0.443 148 S N 0.597 116.333 115.700 0.061 0.000 2.383 148 S HA -0.034 4.436 4.470 0.000 0.000 0.227 148 S C 1.138 175.761 174.600 0.038 0.000 1.026 148 S CA 1.015 59.256 58.200 0.068 0.000 0.981 148 S CB -0.211 62.997 63.200 0.012 0.000 0.818 148 S HN 0.163 nan 8.310 nan 0.000 0.472 152 D N 2.106 122.476 120.400 -0.050 0.000 2.097 152 D HA 0.002 4.642 4.640 0.000 0.000 0.195 152 D C 2.035 178.214 176.300 -0.200 0.000 0.989 152 D CA 1.630 55.584 54.000 -0.076 0.000 0.827 152 D CB -0.423 40.386 40.800 0.014 0.000 0.966 152 D HN 0.460 nan 8.370 nan 0.000 0.456 153 A N 1.084 123.775 122.820 -0.214 0.000 1.933 153 A HA -0.050 4.270 4.320 0.000 0.000 0.218 153 A C 2.305 179.731 177.584 -0.264 0.000 1.175 153 A CA 2.210 54.129 52.037 -0.196 0.000 0.628 153 A CB -0.663 18.233 19.000 -0.172 0.000 0.814 153 A HN 0.239 nan 8.150 nan 0.000 0.444 154 A N -0.419 122.115 122.820 -0.476 0.000 1.877 154 A HA -0.141 4.180 4.320 0.000 0.000 0.216 154 A C 1.948 179.267 177.584 -0.441 0.000 1.186 154 A CA 1.640 53.298 52.037 -0.631 0.000 0.620 154 A CB -0.454 17.602 19.000 -1.574 0.000 0.822 154 A HN 0.432 nan 8.150 nan 0.000 0.443 155 E N -0.008 119.909 120.200 -0.471 0.000 2.153 155 E HA -0.140 4.210 4.350 0.000 0.000 0.194 155 E C 2.287 178.820 176.600 -0.110 0.000 0.988 155 E CA 1.171 57.444 56.400 -0.211 0.000 0.811 155 E CB -0.546 29.012 29.700 -0.237 0.000 0.746 155 E HN 0.579 nan 8.360 nan 0.000 0.466 156 A N 0.563 123.308 122.820 -0.126 0.000 1.933 156 A HA -0.015 4.305 4.320 0.000 0.000 0.218 156 A C 1.886 179.441 177.584 -0.048 0.000 1.175 156 A CA 1.469 53.464 52.037 -0.071 0.000 0.628 156 A CB -0.856 18.102 19.000 -0.071 0.000 0.814 156 A HN 0.309 nan 8.150 nan 0.000 0.444 157 G N 0.342 109.106 108.800 -0.059 0.000 2.395 157 G HA2 -0.333 3.627 3.960 0.000 0.000 0.300 157 G HA3 -0.333 3.627 3.960 0.000 0.000 0.300 157 G C 0.162 175.055 174.900 -0.012 0.000 0.998 157 G CA 0.831 45.917 45.100 -0.024 0.000 1.046 157 G HN 1.091 nan 8.290 nan 0.000 0.513 158 N N -1.500 117.189 118.700 -0.019 0.000 2.143 158 N HA 0.104 4.844 4.740 0.000 0.000 0.229 158 N C 0.716 176.221 175.510 -0.008 0.000 1.294 158 N CA 0.174 53.218 53.050 -0.010 0.000 0.883 158 N CB 0.628 39.108 38.487 -0.012 0.000 1.148 158 N HN 0.446 nan 8.380 nan 0.000 0.511 159 T N -0.651 113.897 114.554 -0.010 0.000 2.881 159 T HA 0.429 4.779 4.350 0.000 0.000 0.278 159 T C -0.313 174.389 174.700 0.004 0.000 0.982 159 T CA -0.426 61.672 62.100 -0.003 0.000 0.989 159 T CB 2.130 70.997 68.868 -0.002 0.000 1.058 159 T HN -0.037 nan 8.240 nan 0.000 0.529 160 K N 2.383 122.787 120.400 0.007 0.000 2.578 160 K HA 0.500 4.820 4.320 0.000 0.000 0.250 160 K C -2.524 174.081 176.600 0.008 0.000 0.955 160 K CA -2.056 54.235 56.287 0.007 0.000 0.825 160 K CB 1.138 33.640 32.500 0.004 0.000 1.151 160 K HN 0.594 nan 8.250 nan 0.000 0.432 161 P HA 0.343 nan 4.420 nan 0.000 0.275 161 P C -2.643 174.667 177.300 0.018 0.000 1.266 161 P CA -1.298 61.805 63.100 0.006 0.000 0.793 161 P CB -0.008 31.689 31.700 -0.005 0.000 1.074 162 P HA 0.037 nan 4.420 nan 0.000 0.272 162 P C -0.339 176.999 177.300 0.064 0.000 1.223 162 P CA -0.008 63.113 63.100 0.035 0.000 0.784 162 P CB 0.502 32.226 31.700 0.040 0.000 0.923 163 V N 4.891 124.839 119.914 0.057 0.000 2.455 163 V HA 0.243 4.363 4.120 0.000 0.000 0.273 163 V C 0.968 177.153 176.094 0.151 0.000 1.045 163 V CA 0.198 62.565 62.300 0.111 0.000 0.976 163 V CB -0.351 31.460 31.823 -0.021 0.000 0.993 163 V HN 0.552 nan 8.190 nan 0.000 0.475 164 R N 3.695 124.368 120.500 0.289 0.000 2.740 164 R HA 0.582 4.922 4.340 0.000 0.000 0.273 164 R C -1.598 175.015 176.300 0.523 0.000 0.998 164 R CA -0.700 55.643 56.100 0.405 0.000 0.900 164 R CB 2.700 33.162 30.300 0.270 0.000 1.223 164 R HN 0.579 nan 8.270 nan 0.000 0.466 165 F N 2.480 122.717 119.950 0.478 0.000 2.493 165 F HA 0.452 4.979 4.527 0.000 0.000 0.329 165 F C -1.158 174.814 175.800 0.286 0.000 1.126 165 F CA -0.923 57.348 58.000 0.453 0.000 0.937 165 F CB 1.198 40.618 39.000 0.701 0.000 1.146 165 F HN 0.350 nan 8.300 nan 0.000 0.442 166 L N 6.141 127.114 121.223 -0.417 0.000 2.260 166 L HA 0.495 4.835 4.340 0.000 0.000 0.289 166 L C -0.466 176.138 176.870 -0.442 0.000 1.057 166 L CA -0.096 54.544 54.840 -0.333 0.000 0.811 166 L CB 0.790 42.719 42.059 -0.215 0.000 1.184 166 L HN 0.680 nan 8.230 nan 0.000 0.429 167 S N 4.233 119.772 115.700 -0.269 0.000 2.472 167 S HA 0.427 4.897 4.470 0.000 0.000 0.303 167 S C 0.902 175.500 174.600 -0.004 0.000 1.099 167 S CA -0.694 57.476 58.200 -0.050 0.000 1.077 167 S CB 1.597 64.722 63.200 -0.124 0.000 1.031 167 S HN 0.848 nan 8.310 nan 0.000 0.487 168 R N 2.351 122.906 120.500 0.091 0.000 2.189 168 R HA 0.029 4.369 4.340 0.000 0.000 0.218 168 R C -0.170 176.215 176.300 0.142 0.000 1.074 168 R CA 0.417 56.570 56.100 0.089 0.000 0.991 168 R CB -0.359 30.004 30.300 0.105 0.000 0.883 168 R HN 0.810 nan 8.270 nan 0.000 0.457 169 Y N 1.854 122.155 120.300 0.001 0.000 3.054 169 Y HA -0.281 4.269 4.550 0.000 0.000 0.210 169 Y C -0.406 175.481 175.900 -0.022 0.000 1.212 169 Y CA 0.855 58.952 58.100 -0.006 0.000 1.118 169 Y CB -1.217 37.242 38.460 -0.002 0.000 1.292 169 Y HN 0.334 nan 8.280 nan 0.000 0.533 170 D N -1.216 119.181 120.400 -0.005 0.000 2.620 170 D HA 0.173 4.813 4.640 0.000 0.000 0.260 170 D C 0.611 176.894 176.300 -0.029 0.000 1.367 170 D CA 0.138 54.130 54.000 -0.014 0.000 0.805 170 D CB -0.071 40.748 40.800 0.032 0.000 1.096 170 D HN 0.413 nan 8.370 nan 0.000 0.488 171 K N -0.204 120.143 120.400 -0.089 0.000 3.349 171 K HA -0.194 4.127 4.320 0.000 0.000 0.310 171 K C 0.201 176.800 176.600 -0.003 0.000 1.267 171 K CA 1.038 57.282 56.287 -0.071 0.000 0.920 171 K CB -1.827 30.635 32.500 -0.063 0.000 1.240 171 K HN 0.533 nan 8.250 nan 0.000 0.453 172 S N -0.546 115.177 115.700 0.038 0.000 2.624 172 S HA 0.519 4.989 4.470 0.000 0.000 0.263 172 S C 1.611 176.266 174.600 0.093 0.000 1.287 172 S CA -0.255 57.996 58.200 0.085 0.000 0.990 172 S CB 1.649 64.924 63.200 0.125 0.000 0.950 172 S HN 0.263 nan 8.310 nan 0.000 0.561 173 A N 1.187 124.086 122.820 0.133 0.000 1.940 173 A HA -0.052 4.269 4.320 0.000 0.000 0.219 173 A C 2.224 179.909 177.584 0.169 0.000 1.176 173 A CA 2.212 54.352 52.037 0.172 0.000 0.631 173 A CB -1.886 17.257 19.000 0.238 0.000 0.814 173 A HN 0.888 nan 8.150 nan 0.000 0.446 174 T N 0.142 114.821 114.554 0.208 0.000 2.777 174 T HA -0.142 4.208 4.350 0.000 0.000 0.266 174 T C 1.997 176.752 174.700 0.093 0.000 1.040 174 T CA 1.483 63.687 62.100 0.174 0.000 1.141 174 T CB -0.408 68.620 68.868 0.266 0.000 0.868 174 T HN 0.642 nan 8.240 nan 0.000 0.444 175 N N 1.317 120.083 118.700 0.111 0.000 2.084 175 N HA -0.034 4.706 4.740 0.000 0.000 0.190 175 N C 1.730 177.274 175.510 0.056 0.000 1.030 175 N CA 1.240 54.353 53.050 0.105 0.000 0.849 175 N CB -0.520 37.990 38.487 0.039 0.000 1.012 175 N HN 0.391 nan 8.380 nan 0.000 0.423 176 I N 0.120 120.698 120.570 0.012 0.000 2.163 176 I HA -0.298 3.872 4.170 0.000 0.000 0.243 176 I C 2.358 178.456 176.117 -0.031 0.000 1.085 176 I CA 1.217 62.509 61.300 -0.014 0.000 1.347 176 I CB -0.290 37.709 38.000 -0.001 0.000 1.044 176 I HN 0.206 nan 8.210 nan 0.000 0.408 177 K N 1.635 121.969 120.400 -0.110 0.000 1.991 177 K HA -0.245 4.075 4.320 0.000 0.000 0.212 177 K C 1.891 178.422 176.600 -0.116 0.000 1.049 177 K CA 2.199 58.337 56.287 -0.247 0.000 0.932 177 K CB -0.163 31.898 32.500 -0.733 0.000 0.717 177 K HN 0.457 nan 8.250 nan 0.000 0.441 178 E N -0.090 120.150 120.200 0.066 0.000 2.204 178 E HA -0.062 4.288 4.350 0.000 0.000 0.194 178 E C 1.800 178.615 176.600 0.359 0.000 0.989 178 E CA 1.156 57.719 56.400 0.271 0.000 0.824 178 E CB -0.507 29.623 29.700 0.717 0.000 0.756 178 E HN 0.334 nan 8.360 nan 0.000 0.477 179 A N 1.498 124.515 122.820 0.329 0.000 1.877 179 A HA -0.240 4.080 4.320 0.000 0.000 0.216 179 A C 2.105 179.879 177.584 0.316 0.000 1.186 179 A CA 1.671 53.938 52.037 0.382 0.000 0.620 179 A CB -0.538 18.481 19.000 0.032 0.000 0.822 179 A HN 0.310 nan 8.150 nan 0.000 0.443 180 E N -0.142 120.118 120.200 0.100 0.000 2.077 180 E HA -0.164 4.186 4.350 0.000 0.000 0.193 180 E C 1.981 178.521 176.600 -0.101 0.000 0.989 180 E CA 1.181 57.588 56.400 0.011 0.000 0.800 180 E CB -0.331 29.336 29.700 -0.055 0.000 0.746 180 E HN 0.623 nan 8.360 nan 0.000 0.452 181 L N -0.553 120.498 121.223 -0.287 0.000 2.046 181 L HA -0.185 4.155 4.340 0.000 0.000 0.208 181 L C 2.312 178.803 176.870 -0.632 0.000 1.077 181 L CA 1.356 55.759 54.840 -0.728 0.000 0.747 181 L CB -0.447 40.732 42.059 -1.466 0.000 0.896 181 L HN 0.273 nan 8.230 nan 0.000 0.432 182 W N -0.121 121.090 121.300 -0.148 0.000 2.358 182 W HA -0.158 4.502 4.660 0.000 0.000 0.303 182 W C 2.418 178.901 176.519 -0.060 0.000 1.208 182 W CA 0.447 57.800 57.345 0.013 0.000 1.274 182 W CB -0.247 29.293 29.460 0.133 0.000 1.138 182 W HN 0.014 nan 8.180 nan 0.000 0.515 183 L N 0.461 121.800 121.223 0.194 0.000 2.191 183 L HA -0.209 4.131 4.340 0.000 0.000 0.212 183 L C 2.620 179.491 176.870 0.002 0.000 1.103 183 L CA 1.539 56.429 54.840 0.083 0.000 0.769 183 L CB -1.084 41.051 42.059 0.126 0.000 0.908 183 L HN 0.050 nan 8.230 nan 0.000 0.438 184 S N 0.587 116.254 115.700 -0.054 0.000 2.474 184 S HA -0.124 4.347 4.470 0.000 0.000 0.235 184 S C 1.579 176.130 174.600 -0.082 0.000 0.997 184 S CA 0.844 58.989 58.200 -0.090 0.000 0.949 184 S CB -0.561 62.545 63.200 -0.157 0.000 0.766 184 S HN 0.643 nan 8.310 nan 0.000 0.517 185 I N -3.122 117.409 120.570 -0.064 0.000 3.941 185 I HA 0.605 4.775 4.170 0.000 0.000 0.335 185 I C 1.150 177.236 176.117 -0.050 0.000 1.402 185 I CA -0.054 61.215 61.300 -0.052 0.000 1.112 185 I CB -0.316 37.665 38.000 -0.031 0.000 1.043 185 I HN 0.285 nan 8.210 nan 0.000 0.395 186 G N 1.258 110.031 108.800 -0.045 0.000 2.137 186 G HA2 -0.195 3.765 3.960 0.000 0.000 0.237 186 G HA3 -0.195 3.765 3.960 0.000 0.000 0.237 186 G C -0.156 174.690 174.900 -0.091 0.000 1.002 186 G CA -0.152 44.910 45.100 -0.063 0.000 0.702 186 G HN 0.483 nan 8.290 nan 0.000 0.515 187 Q N -0.685 119.077 119.800 -0.064 0.000 2.309 187 Q HA 0.663 5.004 4.340 0.000 0.000 0.264 187 Q C -0.057 175.762 176.000 -0.301 0.000 1.008 187 Q CA -0.653 55.076 55.803 -0.123 0.000 0.853 187 Q CB 2.380 31.140 28.738 0.037 0.000 1.314 187 Q HN 0.456 nan 8.270 nan 0.000 0.448 188 V N 3.426 123.013 119.914 -0.546 0.000 2.384 188 V HA 0.159 4.279 4.120 0.000 0.000 0.257 188 V C -1.874 173.485 176.094 -1.226 0.000 0.969 188 V CA -1.157 60.473 62.300 -1.116 0.000 0.910 188 V CB 1.114 32.433 31.823 -0.839 0.000 1.150 188 V HN 0.536 nan 8.190 nan 0.000 0.481 189 P HA -0.170 nan 4.420 nan 0.000 0.216 189 P C 1.404 177.977 177.300 -1.211 0.000 1.150 189 P CA 1.763 64.087 63.100 -1.293 0.000 0.843 189 P CB 0.046 30.682 31.700 -1.772 0.000 0.787 190 W N -0.644 120.172 121.300 -0.808 0.000 2.800 190 W HA 0.440 5.100 4.660 0.000 0.000 0.249 190 W C 0.563 177.035 176.519 -0.077 0.000 1.294 190 W CA 0.074 57.203 57.345 -0.359 0.000 1.402 190 W CB -1.168 28.360 29.460 0.113 0.000 1.126 190 W HN -0.142 nan 8.180 nan 0.000 0.652 191 A N 1.729 124.279 122.820 -0.450 0.000 2.287 191 A HA 0.500 4.820 4.320 0.000 0.000 0.273 191 A C 0.752 178.276 177.584 -0.101 0.000 1.091 191 A CA 0.052 51.986 52.037 -0.172 0.000 0.817 191 A CB -0.154 18.676 19.000 -0.284 0.000 1.069 191 A HN 0.312 nan 8.150 nan 0.000 0.492 192 T N -1.150 113.400 114.554 -0.006 0.000 2.905 192 T HA 0.418 4.769 4.350 0.000 0.000 0.299 192 T C 0.510 175.188 174.700 -0.037 0.000 1.024 192 T CA 0.569 62.677 62.100 0.012 0.000 1.151 192 T CB 0.426 69.310 68.868 0.026 0.000 0.987 192 T HN 2.454 nan 8.240 nan 0.000 0.535 193 A N 1.580 124.394 122.820 -0.010 0.000 4.275 193 A HA -0.082 4.238 4.320 0.000 0.000 0.193 193 A C -0.047 177.497 177.584 -0.066 0.000 1.206 193 A CA -0.302 51.718 52.037 -0.027 0.000 0.906 193 A CB -2.622 16.347 19.000 -0.052 0.000 0.925 193 A HN 1.317 nan 8.150 nan 0.000 0.536 194 Y N 1.548 121.778 120.300 -0.115 0.000 2.805 194 Y HA 0.250 4.800 4.550 0.000 0.000 0.331 194 Y C 0.871 176.630 175.900 -0.234 0.000 1.241 194 Y CA 1.720 59.723 58.100 -0.162 0.000 1.546 194 Y CB 0.481 38.879 38.460 -0.103 0.000 1.248 194 Y HN 0.596 nan 8.280 nan 0.000 0.559 195 S N 4.875 120.037 115.700 -0.897 0.000 2.423 195 S HA -0.018 4.452 4.470 0.000 0.000 0.302 195 S C 1.362 175.437 174.600 -0.876 0.000 1.143 195 S CA 0.087 57.702 58.200 -0.976 0.000 1.080 195 S CB 0.150 62.403 63.200 -1.579 0.000 1.081 195 S HN 0.888 nan 8.310 nan 0.000 0.522 196 T N 0.192 114.593 114.554 -0.254 0.000 2.946 196 T HA -0.123 4.227 4.350 0.000 0.000 0.271 196 T C 1.459 176.183 174.700 0.040 0.000 1.104 196 T CA 0.623 62.762 62.100 0.064 0.000 1.114 196 T CB -0.388 68.546 68.868 0.110 0.000 0.867 196 T HN 0.895 nan 8.240 nan 0.000 0.513 197 W N -0.214 121.139 121.300 0.088 0.000 3.047 197 W HA 0.278 4.938 4.660 -0.000 0.000 0.250 197 W C 0.214 176.848 176.519 0.191 0.000 1.314 197 W CA -1.036 56.369 57.345 0.100 0.000 1.540 197 W CB -0.649 28.837 29.460 0.043 0.000 1.127 197 W HN 0.143 nan 8.180 nan 0.000 0.679 198 Y N 3.581 123.626 120.300 -0.426 0.000 2.613 198 Y HA 0.177 4.727 4.550 0.000 0.000 0.354 198 Y C 0.309 176.286 175.900 0.128 0.000 1.063 198 Y CA -0.765 57.201 58.100 -0.224 0.000 1.384 198 Y CB -0.721 37.283 38.460 -0.760 0.000 1.199 198 Y HN 0.007 nan 8.280 nan 0.000 0.517 199 H N 6.492 125.538 119.070 -0.039 0.000 2.864 199 H HA 0.194 4.750 4.556 0.000 0.000 0.281 199 H C -0.645 174.607 175.328 -0.128 0.000 1.093 199 H CA -0.582 55.446 56.048 -0.033 0.000 1.453 199 H CB 0.586 30.365 29.762 0.029 0.000 1.462 199 H HN 0.704 nan 8.280 nan 0.000 0.480 200 Q N 5.199 124.918 119.800 -0.135 0.000 2.337 200 Q HA 0.044 4.384 4.340 0.000 0.000 0.255 200 Q C -1.367 174.464 176.000 -0.283 0.000 0.997 200 Q CA -0.276 55.370 55.803 -0.262 0.000 0.925 200 Q CB 0.933 29.498 28.738 -0.289 0.000 1.212 200 Q HN 0.563 nan 8.270 nan 0.000 0.436 201 Y N 4.070 124.095 120.300 -0.459 0.000 2.681 201 Y HA 0.339 4.889 4.550 0.000 0.000 0.347 201 Y C -0.880 174.910 175.900 -0.184 0.000 1.029 201 Y CA -0.753 57.132 58.100 -0.358 0.000 1.279 201 Y CB 0.490 38.661 38.460 -0.482 0.000 1.096 201 Y HN 0.547 nan 8.280 nan 0.000 0.580 202 I N 6.676 127.050 120.570 -0.327 0.000 2.357 202 I HA 0.177 4.347 4.170 0.000 0.000 0.300 202 I C 0.204 176.092 176.117 -0.381 0.000 1.159 202 I CA 0.424 61.578 61.300 -0.243 0.000 1.339 202 I CB -0.575 37.336 38.000 -0.148 0.000 1.458 202 I HN 0.635 nan 8.210 nan 0.000 0.577 203 T N 1.037 115.404 114.554 -0.311 0.000 2.671 203 T HA 0.543 4.894 4.350 0.000 0.000 0.300 203 T C -0.242 174.318 174.700 -0.234 0.000 1.238 203 T CA -0.840 61.008 62.100 -0.421 0.000 1.020 203 T CB 1.152 69.836 68.868 -0.307 0.000 1.503 203 T HN -0.014 nan 8.240 nan 0.000 0.497 204 F N 1.225 121.198 119.950 0.039 0.000 2.399 204 F HA 0.463 4.990 4.527 0.000 0.000 0.313 204 F C -1.215 174.634 175.800 0.082 0.000 1.202 204 F CA -1.991 56.043 58.000 0.057 0.000 1.192 204 F CB -0.703 38.326 39.000 0.048 0.000 1.256 204 F HN 0.370 nan 8.300 nan 0.000 0.558 205 P HA -0.245 nan 4.420 nan 0.000 0.214 205 P C 1.948 179.352 177.300 0.174 0.000 1.172 205 P CA 2.072 65.294 63.100 0.203 0.000 0.925 205 P CB 0.098 31.898 31.700 0.166 0.000 0.793 206 I N -1.011 119.657 120.570 0.162 0.000 2.118 206 I HA -0.324 3.846 4.170 0.000 0.000 0.241 206 I C 2.518 178.711 176.117 0.128 0.000 1.070 206 I CA 1.743 63.118 61.300 0.125 0.000 1.327 206 I CB -0.857 37.206 38.000 0.104 0.000 1.034 206 I HN 0.063 nan 8.210 nan 0.000 0.405 207 Q N 0.459 120.357 119.800 0.163 0.000 2.170 207 Q HA -0.162 4.178 4.340 0.000 0.000 0.203 207 Q C 2.407 178.531 176.000 0.205 0.000 0.976 207 Q CA 1.530 57.437 55.803 0.174 0.000 0.858 207 Q CB -0.232 28.614 28.738 0.181 0.000 0.907 207 Q HN 0.602 nan 8.270 nan 0.000 0.433 208 A N 0.994 123.934 122.820 0.201 0.000 1.897 208 A HA -0.140 4.180 4.320 0.000 0.000 0.215 208 A C 2.040 179.653 177.584 0.048 0.000 1.181 208 A CA 0.948 53.091 52.037 0.178 0.000 0.620 208 A CB -0.496 18.606 19.000 0.170 0.000 0.821 208 A HN 0.326 nan 8.150 nan 0.000 0.443 209 L N -0.107 121.159 121.223 0.073 0.000 2.093 209 L HA -0.085 4.255 4.340 0.000 0.000 0.208 209 L C 2.378 179.259 176.870 0.019 0.000 1.085 209 L CA 2.730 57.604 54.840 0.056 0.000 0.755 209 L CB -1.054 41.066 42.059 0.103 0.000 0.904 209 L HN 0.363 nan 8.230 nan 0.000 0.435 210 T N 0.005 114.571 114.554 0.021 0.000 2.684 210 T HA -0.189 4.162 4.350 0.000 0.000 0.267 210 T C 1.924 176.585 174.700 -0.064 0.000 1.036 210 T CA 1.522 63.621 62.100 -0.003 0.000 1.148 210 T CB -0.607 68.274 68.868 0.020 0.000 0.863 210 T HN 0.535 nan 8.240 nan 0.000 0.436 211 A N 1.506 124.236 122.820 -0.149 0.000 1.902 211 A HA 0.112 4.433 4.320 0.000 0.000 0.217 211 A C 2.670 180.118 177.584 -0.227 0.000 1.181 211 A CA 1.962 53.803 52.037 -0.325 0.000 0.623 211 A CB -1.200 17.230 19.000 -0.950 0.000 0.818 211 A HN 0.516 nan 8.150 nan 0.000 0.443 212 A N 0.035 122.754 122.820 -0.169 0.000 1.883 212 A HA -0.136 4.184 4.320 0.000 0.000 0.217 212 A C 2.140 179.680 177.584 -0.072 0.000 1.186 212 A CA 1.662 53.639 52.037 -0.100 0.000 0.624 212 A CB -0.666 18.288 19.000 -0.075 0.000 0.822 212 A HN 0.522 nan 8.150 nan 0.000 0.444 213 I N -0.448 120.091 120.570 -0.052 0.000 2.142 213 I HA -0.269 3.901 4.170 0.000 0.000 0.240 213 I C 2.422 178.511 176.117 -0.045 0.000 1.078 213 I CA 1.246 62.525 61.300 -0.035 0.000 1.343 213 I CB -0.421 37.575 38.000 -0.006 0.000 1.046 213 I HN 0.288 nan 8.210 nan 0.000 0.405 214 L N 0.218 121.409 121.223 -0.054 0.000 2.079 214 L HA -0.209 4.132 4.340 0.000 0.000 0.210 214 L C 2.246 179.083 176.870 -0.056 0.000 1.081 214 L CA 1.362 56.172 54.840 -0.051 0.000 0.752 214 L CB -0.397 41.629 42.059 -0.056 0.000 0.896 214 L HN 0.301 nan 8.230 nan 0.000 0.433 215 L N -0.905 120.275 121.223 -0.071 0.000 2.591 215 L HA 0.069 4.409 4.340 0.000 0.000 0.228 215 L C 0.465 177.301 176.870 -0.058 0.000 1.133 215 L CA -0.051 54.749 54.840 -0.067 0.000 0.880 215 L CB -0.190 41.822 42.059 -0.079 0.000 1.033 215 L HN 0.209 nan 8.230 nan 0.000 0.450 216 R N 1.038 121.499 120.500 -0.064 0.000 3.267 216 R HA -0.157 4.183 4.340 0.000 0.000 0.254 216 R C -0.523 175.713 176.300 -0.106 0.000 0.993 216 R CA 0.482 56.531 56.100 -0.085 0.000 0.670 216 R CB -1.807 28.454 30.300 -0.064 0.000 1.125 216 R HN 0.498 nan 8.270 nan 0.000 0.434 217 E N -0.249 119.893 120.200 -0.098 0.000 2.299 217 E HA 0.367 4.717 4.350 0.000 0.000 0.265 217 E C -0.781 175.761 176.600 -0.095 0.000 0.911 217 E CA -0.991 55.380 56.400 -0.048 0.000 0.789 217 E CB 1.097 30.825 29.700 0.047 0.000 1.246 217 E HN 0.057 nan 8.360 nan 0.000 0.427 218 Y N 0.316 120.655 120.300 0.065 0.000 2.307 218 Y HA 0.429 4.979 4.550 0.000 0.000 0.324 218 Y C 0.691 176.518 175.900 -0.121 0.000 1.238 218 Y CA 0.199 58.344 58.100 0.076 0.000 1.280 218 Y CB 1.853 40.413 38.460 0.166 0.000 1.248 218 Y HN 0.351 nan 8.280 nan 0.000 0.508 219 T N 2.576 117.156 114.554 0.043 0.000 2.830 219 T HA 0.447 4.797 4.350 0.000 0.000 0.322 219 T C -1.837 172.916 174.700 0.088 0.000 1.501 219 T CA -0.692 61.233 62.100 -0.292 0.000 1.036 219 T CB 0.704 69.428 68.868 -0.239 0.000 1.379 219 T HN 0.347 nan 8.240 nan 0.000 0.493 220 I N 3.104 123.776 120.570 0.169 0.000 2.353 220 I HA 0.537 4.708 4.170 0.000 0.000 0.293 220 I C 0.762 177.041 176.117 0.271 0.000 0.992 220 I CA 0.013 61.508 61.300 0.325 0.000 1.268 220 I CB 1.276 39.526 38.000 0.416 0.000 1.387 220 I HN 0.788 nan 8.210 nan 0.000 0.478 221 T N 5.223 119.967 114.554 0.317 0.000 2.618 221 T HA 0.444 4.794 4.350 0.000 0.000 0.286 221 T C -1.527 173.410 174.700 0.395 0.000 1.027 221 T CA -0.578 61.711 62.100 0.315 0.000 1.063 221 T CB 1.742 70.744 68.868 0.223 0.000 1.440 221 T HN 0.698 nan 8.240 nan 0.000 0.505 222 D N 0.213 120.779 120.400 0.278 0.000 2.419 222 D HA 0.221 4.861 4.640 0.000 0.000 0.234 222 D C 0.289 176.741 176.300 0.252 0.000 1.014 222 D CA -0.576 53.536 54.000 0.187 0.000 0.919 222 D CB 1.220 42.019 40.800 -0.002 0.000 1.366 222 D HN 0.442 nan 8.370 nan 0.000 0.490 223 Y N 1.513 121.886 120.300 0.122 0.000 2.207 223 Y HA -0.039 4.511 4.550 0.000 0.000 0.287 223 Y C 2.334 178.325 175.900 0.152 0.000 1.156 223 Y CA 2.224 60.419 58.100 0.158 0.000 1.182 223 Y CB -0.644 37.902 38.460 0.143 0.000 0.979 223 Y HN 0.628 nan 8.280 nan 0.000 0.521 224 G N -1.593 107.241 108.800 0.057 0.000 2.422 224 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 224 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 224 G C 1.685 176.553 174.900 -0.054 0.000 1.146 224 G CA 1.470 46.524 45.100 -0.076 0.000 0.769 224 G HN 0.421 nan 8.290 nan 0.000 0.547 225 T N -0.350 114.232 114.554 0.048 0.000 2.904 225 T HA -0.092 4.258 4.350 0.000 0.000 0.267 225 T C 1.937 176.681 174.700 0.072 0.000 1.059 225 T CA 1.055 63.196 62.100 0.068 0.000 1.137 225 T CB -0.248 68.694 68.868 0.122 0.000 0.879 225 T HN 0.360 nan 8.240 nan 0.000 0.467 226 Y N 2.043 122.325 120.300 -0.030 0.000 2.181 226 Y HA 0.020 4.570 4.550 0.000 0.000 0.288 226 Y C 1.726 177.559 175.900 -0.112 0.000 1.146 226 Y CA 0.996 59.078 58.100 -0.030 0.000 1.164 226 Y CB -0.567 37.920 38.460 0.046 0.000 0.982 226 Y HN 0.131 nan 8.280 nan 0.000 0.515 227 L N -0.491 120.530 121.223 -0.337 0.000 2.622 227 L HA -0.065 4.275 4.340 0.000 0.000 0.233 227 L C 1.745 178.440 176.870 -0.291 0.000 1.156 227 L CA 0.856 55.428 54.840 -0.447 0.000 0.866 227 L CB -0.373 41.376 42.059 -0.517 0.000 0.980 227 L HN 0.117 nan 8.230 nan 0.000 0.448 228 S N -0.180 115.403 115.700 -0.194 0.000 2.556 228 S HA 0.252 4.722 4.470 0.000 0.000 0.216 228 S C 0.727 175.269 174.600 -0.096 0.000 0.970 228 S CA -0.301 57.829 58.200 -0.117 0.000 0.912 228 S CB 0.037 63.204 63.200 -0.056 0.000 0.790 228 S HN 0.332 nan 8.310 nan 0.000 0.504 229 I N -0.810 119.683 120.570 -0.130 0.000 2.676 229 I HA 0.602 4.772 4.170 0.000 0.000 0.309 229 I C -3.005 173.036 176.117 -0.127 0.000 0.990 229 I CA -3.011 58.233 61.300 -0.094 0.000 1.168 229 I CB 0.495 38.459 38.000 -0.060 0.000 1.343 229 I HN -0.257 nan 8.210 nan 0.000 0.482 230 P HA 0.193 nan 4.420 nan 0.000 0.271 230 P C -0.048 177.193 177.300 -0.099 0.000 1.233 230 P CA -0.237 62.815 63.100 -0.081 0.000 0.789 230 P CB 0.519 32.190 31.700 -0.048 0.000 0.951 231 R N 0.763 121.211 120.500 -0.086 0.000 2.090 231 R HA -0.052 4.288 4.340 0.000 0.000 0.228 231 R C 2.391 178.663 176.300 -0.047 0.000 1.110 231 R CA 1.512 57.565 56.100 -0.079 0.000 0.973 231 R CB -1.152 29.111 30.300 -0.061 0.000 0.869 231 R HN 0.632 nan 8.270 nan 0.000 0.440 232 G N 1.381 110.159 108.800 -0.036 0.000 2.469 232 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 232 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 232 G C 1.399 176.289 174.900 -0.016 0.000 1.150 232 G CA 0.703 45.790 45.100 -0.022 0.000 0.763 232 G HN 0.148 nan 8.290 nan 0.000 0.561 233 L N -0.598 120.613 121.223 -0.020 0.000 2.131 233 L HA 0.083 4.423 4.340 0.000 0.000 0.206 233 L C 3.142 180.021 176.870 0.015 0.000 1.087 233 L CA 0.450 55.286 54.840 -0.006 0.000 0.767 233 L CB -0.258 41.796 42.059 -0.008 0.000 0.917 233 L HN 0.143 nan 8.230 nan 0.000 0.441 234 R N -0.040 120.459 120.500 -0.002 0.000 2.127 234 R HA -0.148 4.192 4.340 0.000 0.000 0.238 234 R C 1.085 177.438 176.300 0.089 0.000 1.134 234 R CA 1.089 57.228 56.100 0.065 0.000 0.975 234 R CB -0.247 30.006 30.300 -0.078 0.000 0.865 234 R HN 0.376 nan 8.270 nan 0.000 0.447 235 D N 0.591 121.011 120.400 0.033 0.000 2.336 235 D HA 0.009 4.649 4.640 0.000 0.000 0.229 235 D C 0.333 176.643 176.300 0.017 0.000 1.061 235 D CA 0.628 54.643 54.000 0.026 0.000 0.875 235 D CB 0.390 41.195 40.800 0.009 0.000 0.904 235 D HN 0.354 nan 8.370 nan 0.000 0.525 239 I N 4.081 124.407 120.570 -0.407 0.000 2.291 239 I HA 0.263 4.433 4.170 0.000 0.000 0.292 239 I C 0.226 176.151 176.117 -0.320 0.000 1.064 239 I CA -0.072 61.048 61.300 -0.300 0.000 1.269 239 I CB 0.693 38.539 38.000 -0.256 0.000 1.418 239 I HN 0.692 nan 8.210 nan 0.000 0.485 240 Y N 4.298 124.626 120.300 0.047 0.000 2.519 240 Y HA 0.125 4.675 4.550 0.000 0.000 0.287 240 Y C 0.817 176.747 175.900 0.050 0.000 1.128 240 Y CA 0.211 58.350 58.100 0.065 0.000 1.282 240 Y CB 0.153 38.683 38.460 0.116 0.000 1.027 240 Y HN 0.411 nan 8.280 nan 0.000 0.551 241 K N 0.254 120.747 120.400 0.156 0.000 2.579 241 K HA 0.246 4.566 4.320 0.000 0.000 0.257 241 K C -1.698 174.954 176.600 0.087 0.000 0.950 241 K CA -0.576 55.782 56.287 0.118 0.000 0.862 241 K CB 1.211 33.806 32.500 0.158 0.000 1.317 241 K HN -0.102 nan 8.250 nan 0.000 0.436 242 K N 2.426 122.849 120.400 0.037 0.000 2.345 242 K HA 0.634 4.954 4.320 0.000 0.000 0.255 242 K C -0.186 176.438 176.600 0.040 0.000 0.934 242 K CA -0.847 55.448 56.287 0.013 0.000 0.801 242 K CB 1.443 33.883 32.500 -0.100 0.000 1.137 242 K HN 0.731 nan 8.250 nan 0.000 0.424 243 G N 2.304 111.177 108.800 0.122 0.000 2.353 243 G HA2 0.067 4.027 3.960 0.000 0.000 0.239 243 G HA3 0.067 4.027 3.960 0.000 0.000 0.239 243 G C 0.268 175.243 174.900 0.125 0.000 1.295 243 G CA -0.010 45.199 45.100 0.181 0.000 0.884 243 G HN 0.721 nan 8.290 nan 0.000 0.537 244 T N -0.627 114.006 114.554 0.132 0.000 2.892 244 T HA 0.302 4.652 4.350 0.000 0.000 0.280 244 T C 0.990 175.815 174.700 0.208 0.000 1.004 244 T CA -0.869 61.279 62.100 0.082 0.000 0.950 244 T CB 1.293 70.186 68.868 0.042 0.000 1.309 244 T HN 0.266 nan 8.240 nan 0.000 0.592 245 N N 0.667 119.457 118.700 0.150 0.000 2.270 245 N HA 0.100 4.840 4.740 0.000 0.000 0.198 245 N C -0.632 174.944 175.510 0.110 0.000 1.117 245 N CA -0.001 53.154 53.050 0.175 0.000 0.845 245 N CB -0.026 38.553 38.487 0.154 0.000 0.980 245 N HN 0.580 nan 8.380 nan 0.000 0.486 246 D N 0.716 121.170 120.400 0.090 0.000 2.458 246 D HA 0.033 4.673 4.640 0.000 0.000 0.243 246 D C 1.053 177.401 176.300 0.080 0.000 1.146 246 D CA 0.037 54.078 54.000 0.068 0.000 0.877 246 D CB 1.427 42.260 40.800 0.055 0.000 1.176 246 D HN 0.091 nan 8.370 nan 0.000 0.461 247 A N 3.112 125.976 122.820 0.072 0.000 2.076 247 A HA -0.199 4.121 4.320 0.000 0.000 0.220 247 A C 1.254 178.884 177.584 0.077 0.000 1.160 247 A CA 1.346 53.435 52.037 0.087 0.000 0.653 247 A CB 0.026 19.073 19.000 0.079 0.000 0.801 247 A HN 0.444 nan 8.150 nan 0.000 0.455 248 D N -0.448 119.987 120.400 0.059 0.000 2.368 248 D HA 0.097 4.737 4.640 0.000 0.000 0.218 248 D C -0.251 176.076 176.300 0.044 0.000 1.112 248 D CA -0.157 53.870 54.000 0.045 0.000 0.834 248 D CB 0.237 41.055 40.800 0.031 0.000 0.953 248 D HN 0.284 nan 8.370 nan 0.000 0.505 249 D N 0.536 120.974 120.400 0.063 0.000 2.317 249 D HA 0.057 4.698 4.640 0.000 0.000 0.252 249 D C -1.560 174.785 176.300 0.076 0.000 1.174 249 D CA -2.018 52.023 54.000 0.069 0.000 0.866 249 D CB 1.807 42.664 40.800 0.094 0.000 1.127 249 D HN -0.075 nan 8.370 nan 0.000 0.467 250 P HA -0.079 nan 4.420 nan 0.000 0.218 250 P C 1.172 178.523 177.300 0.086 0.000 1.146 250 P CA 0.890 64.004 63.100 0.024 0.000 0.813 250 P CB 0.233 31.905 31.700 -0.047 0.000 0.778 251 L N -1.918 119.393 121.223 0.147 0.000 2.612 251 L HA 0.088 4.428 4.340 0.000 0.000 0.230 251 L C 0.796 177.880 176.870 0.357 0.000 1.140 251 L CA -0.539 54.474 54.840 0.288 0.000 0.896 251 L CB -0.361 41.857 42.059 0.266 0.000 1.065 251 L HN 0.046 nan 8.230 nan 0.000 0.447 252 L N 0.740 122.110 121.223 0.245 0.000 2.331 252 L HA 0.226 4.566 4.340 0.000 0.000 0.278 252 L C 0.016 176.979 176.870 0.156 0.000 1.106 252 L CA 0.308 55.248 54.840 0.166 0.000 0.824 252 L CB 0.640 42.779 42.059 0.134 0.000 1.142 252 L HN -0.042 nan 8.230 nan 0.000 0.443 253 N N 6.296 124.986 118.700 -0.018 0.000 2.800 253 N HA 0.422 5.162 4.740 0.000 0.000 0.240 253 N C -2.769 172.673 175.510 -0.112 0.000 1.096 253 N CA -2.046 50.988 53.050 -0.028 0.000 0.877 253 N CB 0.870 39.143 38.487 -0.356 0.000 1.138 253 N HN 0.378 nan 8.380 nan 0.000 0.509 254 P HA 0.168 nan 4.420 nan 0.000 0.271 254 P C -1.124 175.979 177.300 -0.328 0.000 1.216 254 P CA -0.356 62.605 63.100 -0.233 0.000 0.771 254 P CB 1.157 32.728 31.700 -0.214 0.000 0.864 255 A N 3.493 125.907 122.820 -0.676 0.000 2.285 255 A HA 0.490 4.810 4.320 0.000 0.000 0.310 255 A C -0.665 176.506 177.584 -0.688 0.000 1.266 255 A CA -0.506 51.063 52.037 -0.780 0.000 0.832 255 A CB -0.011 18.146 19.000 -1.404 0.000 1.163 255 A HN 0.596 nan 8.150 nan 0.000 0.499 256 H N 0.637 119.419 119.070 -0.481 0.000 2.502 256 H HA 0.588 5.145 4.556 0.000 0.000 0.338 256 H C -0.386 174.848 175.328 -0.157 0.000 1.155 256 H CA -0.347 55.514 56.048 -0.311 0.000 1.237 256 H CB 1.746 31.323 29.762 -0.307 0.000 1.534 256 H HN 0.688 nan 8.280 nan 0.000 0.523 257 L N 3.320 124.610 121.223 0.111 0.000 2.296 257 L HA 0.448 4.788 4.340 0.000 0.000 0.286 257 L C -1.468 175.527 176.870 0.208 0.000 1.023 257 L CA -0.542 54.395 54.840 0.161 0.000 0.812 257 L CB 0.394 42.589 42.059 0.227 0.000 1.223 257 L HN 0.444 nan 8.230 nan 0.000 0.421 258 L N 5.658 126.965 121.223 0.139 0.000 2.317 258 L HA 0.537 4.877 4.340 0.000 0.000 0.281 258 L C -0.615 176.347 176.870 0.154 0.000 1.024 258 L CA -0.940 53.974 54.840 0.122 0.000 0.810 258 L CB 2.017 44.101 42.059 0.043 0.000 1.240 258 L HN 0.362 nan 8.230 nan 0.000 0.427 259 V N 1.837 121.859 119.914 0.179 0.000 2.370 259 V HA 0.329 4.449 4.120 0.000 0.000 0.279 259 V C 0.819 176.970 176.094 0.095 0.000 1.029 259 V CA -0.685 61.708 62.300 0.154 0.000 0.870 259 V CB 1.364 33.310 31.823 0.204 0.000 0.984 259 V HN 0.898 nan 8.190 nan 0.000 0.451 260 G N 3.391 112.231 108.800 0.066 0.000 2.202 260 G HA2 0.301 4.261 3.960 0.000 0.000 0.251 260 G HA3 0.301 4.261 3.960 0.000 0.000 0.251 260 G C 0.872 175.799 174.900 0.045 0.000 1.219 260 G CA 0.427 45.553 45.100 0.044 0.000 0.943 260 G HN 1.058 nan 8.290 nan 0.000 0.465 261 A N 3.713 126.557 122.820 0.040 0.000 1.887 261 A HA 0.120 4.440 4.320 0.000 0.000 0.212 261 A C 2.283 179.884 177.584 0.028 0.000 1.198 261 A CA 0.450 52.510 52.037 0.038 0.000 0.628 261 A CB 0.080 19.102 19.000 0.037 0.000 0.847 261 A HN 0.485 nan 8.150 nan 0.000 0.449 262 R N 0.234 120.749 120.500 0.024 0.000 2.334 262 R HA 0.400 4.741 4.340 0.000 0.000 0.220 262 R C 0.795 177.104 176.300 0.015 0.000 0.917 262 R CA 0.513 56.624 56.100 0.018 0.000 1.073 262 R CB -1.116 29.195 30.300 0.018 0.000 1.056 262 R HN 0.465 nan 8.270 nan 0.000 0.506 263 A N 2.134 124.963 122.820 0.016 0.000 2.292 263 A HA 0.326 4.646 4.320 0.000 0.000 0.265 263 A C 0.406 177.994 177.584 0.007 0.000 1.133 263 A CA -0.197 51.847 52.037 0.011 0.000 0.807 263 A CB 0.446 19.453 19.000 0.012 0.000 1.102 263 A HN 0.234 nan 8.150 nan 0.000 0.502 264 K N -0.707 119.694 120.400 0.001 0.000 2.400 264 K HA 0.480 4.800 4.320 0.000 0.000 0.246 264 K C -0.604 175.991 176.600 -0.008 0.000 0.995 264 K CA -0.735 55.550 56.287 -0.002 0.000 0.840 264 K CB 0.969 33.466 32.500 -0.004 0.000 1.293 264 K HN 0.587 nan 8.250 nan 0.000 0.445 265 N N -0.848 117.846 118.700 -0.009 0.000 2.714 265 N HA -0.251 4.489 4.740 0.000 0.000 0.250 265 N C 0.514 176.015 175.510 -0.015 0.000 1.117 265 N CA 1.085 54.126 53.050 -0.016 0.000 0.719 265 N CB -1.421 37.052 38.487 -0.024 0.000 1.081 265 N HN 0.791 nan 8.380 nan 0.000 0.557 266 A N -0.461 122.357 122.820 -0.004 0.000 2.239 266 A HA 0.014 4.334 4.320 0.000 0.000 0.209 266 A C 1.118 178.706 177.584 0.008 0.000 1.171 266 A CA 0.545 52.585 52.037 0.004 0.000 0.768 266 A CB 0.028 19.037 19.000 0.016 0.000 0.790 266 A HN 0.463 nan 8.150 nan 0.000 0.478 270 K N -0.413 120.009 120.400 0.037 0.000 2.601 270 K HA 0.242 4.563 4.320 0.000 0.000 0.214 270 K C 0.918 177.520 176.600 0.003 0.000 1.628 270 K CA 0.926 57.223 56.287 0.016 0.000 1.036 270 K CB 0.317 32.831 32.500 0.022 0.000 1.352 270 K HN 0.073 nan 8.250 nan 0.000 0.607 271 E N -0.077 120.146 120.200 0.039 0.000 2.112 271 E HA -0.031 4.319 4.350 0.000 0.000 0.190 271 E C 1.236 177.907 176.600 0.119 0.000 0.979 271 E CA 0.738 57.169 56.400 0.052 0.000 0.814 271 E CB -0.120 29.596 29.700 0.028 0.000 0.762 271 E HN 0.267 nan 8.360 nan 0.000 0.460 272 F N 1.661 121.585 119.950 -0.043 0.000 2.216 272 F HA -0.115 4.412 4.527 0.000 0.000 0.300 272 F C 2.183 178.032 175.800 0.081 0.000 1.085 272 F CA 1.128 59.140 58.000 0.020 0.000 1.326 272 F CB -0.243 38.745 39.000 -0.020 0.000 1.027 272 F HN -0.047 nan 8.300 nan 0.000 0.497 273 A N -0.019 122.767 122.820 -0.056 0.000 1.969 273 A HA -0.152 4.168 4.320 0.000 0.000 0.218 273 A C 2.181 179.534 177.584 -0.385 0.000 1.169 273 A CA 1.523 53.324 52.037 -0.393 0.000 0.635 273 A CB -0.465 17.978 19.000 -0.928 0.000 0.810 273 A HN 0.439 nan 8.150 nan 0.000 0.445 274 K N -2.138 118.139 120.400 -0.206 0.000 2.243 274 K HA -0.067 4.253 4.320 0.000 0.000 0.201 274 K C 1.736 178.329 176.600 -0.011 0.000 1.051 274 K CA 0.997 57.226 56.287 -0.097 0.000 0.970 274 K CB -0.130 32.348 32.500 -0.037 0.000 0.755 274 K HN 0.722 nan 8.250 nan 0.000 0.465 275 W N 1.561 122.759 121.300 -0.170 0.000 2.523 275 W HA -0.010 4.651 4.660 0.000 0.000 0.278 275 W C 1.534 177.927 176.519 -0.210 0.000 1.236 275 W CA 0.124 57.380 57.345 -0.149 0.000 1.306 275 W CB 0.089 29.479 29.460 -0.117 0.000 1.101 275 W HN -0.063 nan 8.180 nan 0.000 0.577 276 L N 1.443 122.546 121.223 -0.200 0.000 2.141 276 L HA -0.068 4.272 4.340 0.000 0.000 0.209 276 L C 2.196 178.844 176.870 -0.368 0.000 1.094 276 L CA 2.280 56.848 54.840 -0.455 0.000 0.763 276 L CB -0.890 40.957 42.059 -0.353 0.000 0.908 276 L HN 0.100 nan 8.230 nan 0.000 0.437 277 V N -2.914 116.867 119.914 -0.222 0.000 3.649 277 V HA 0.242 4.363 4.120 0.000 0.000 0.275 277 V C 0.934 176.929 176.094 -0.166 0.000 1.281 277 V CA 0.201 62.421 62.300 -0.133 0.000 1.143 277 V CB -1.314 30.500 31.823 -0.015 0.000 0.892 277 V HN 0.477 nan 8.190 nan 0.000 0.441 278 S N -0.177 115.367 115.700 -0.259 0.000 2.562 278 S HA 0.384 4.854 4.470 0.000 0.000 0.275 278 S C 0.824 175.274 174.600 -0.249 0.000 1.281 278 S CA -0.506 57.560 58.200 -0.223 0.000 1.045 278 S CB 1.569 64.635 63.200 -0.224 0.000 0.962 278 S HN 0.415 nan 8.310 nan 0.000 0.503 279 K N 1.634 121.947 120.400 -0.145 0.000 2.044 279 K HA -0.162 4.158 4.320 0.000 0.000 0.210 279 K C 1.525 178.036 176.600 -0.147 0.000 1.049 279 K CA 1.993 58.214 56.287 -0.110 0.000 0.927 279 K CB -0.167 32.309 32.500 -0.040 0.000 0.713 279 K HN 0.746 nan 8.250 nan 0.000 0.443 280 E N -0.313 119.797 120.200 -0.149 0.000 2.489 280 E HA 0.006 4.357 4.350 0.000 0.000 0.193 280 E C 1.198 177.653 176.600 -0.241 0.000 1.057 280 E CA -0.159 56.164 56.400 -0.128 0.000 0.866 280 E CB 0.588 30.262 29.700 -0.043 0.000 0.916 280 E HN 0.356 nan 8.360 nan 0.000 0.500 281 G N 0.317 108.775 108.800 -0.569 0.000 3.226 281 G HA2 0.081 4.041 3.960 0.000 0.000 0.190 281 G HA3 0.081 4.041 3.960 0.000 0.000 0.190 281 G C 1.179 175.171 174.900 -1.513 0.000 1.988 281 G CA 0.342 44.571 45.100 -1.453 0.000 0.859 281 G HN 0.233 nan 8.290 nan 0.000 0.631 282 G N -0.588 107.066 108.800 -1.909 0.000 2.394 282 G HA2 -0.068 3.892 3.960 0.000 0.000 0.215 282 G HA3 -0.068 3.892 3.960 0.000 0.000 0.215 282 G C 1.702 176.332 174.900 -0.450 0.000 1.165 282 G CA 0.885 45.363 45.100 -1.036 0.000 0.784 282 G HN 0.333 nan 8.290 nan 0.000 0.535 283 Q N 0.425 119.993 119.800 -0.388 0.000 2.308 283 Q HA -0.126 4.214 4.340 0.000 0.000 0.209 283 Q C 2.260 178.183 176.000 -0.129 0.000 0.985 283 Q CA 1.392 57.086 55.803 -0.183 0.000 0.881 283 Q CB -0.231 28.415 28.738 -0.153 0.000 0.917 283 Q HN 0.708 nan 8.270 nan 0.000 0.443 284 K N 0.480 120.769 120.400 -0.185 0.000 2.098 284 K HA -0.046 4.274 4.320 0.000 0.000 0.203 284 K C 1.969 178.547 176.600 -0.036 0.000 1.051 284 K CA 0.912 57.143 56.287 -0.094 0.000 0.957 284 K CB 0.198 32.637 32.500 -0.101 0.000 0.738 284 K HN 0.010 nan 8.250 nan 0.000 0.447 285 V N 2.155 122.037 119.914 -0.053 0.000 2.261 285 V HA -0.247 3.873 4.120 0.000 0.000 0.246 285 V C 2.488 178.619 176.094 0.062 0.000 1.047 285 V CA 1.740 64.054 62.300 0.025 0.000 1.015 285 V CB -0.444 31.411 31.823 0.052 0.000 0.642 285 V HN 0.287 nan 8.190 nan 0.000 0.446 286 I N 0.155 120.744 120.570 0.031 0.000 2.163 286 I HA -0.287 3.883 4.170 0.000 0.000 0.243 286 I C 2.630 178.833 176.117 0.143 0.000 1.085 286 I CA 2.066 63.426 61.300 0.101 0.000 1.347 286 I CB -0.427 37.603 38.000 0.049 0.000 1.044 286 I HN 0.383 nan 8.210 nan 0.000 0.408 287 E N 0.737 120.988 120.200 0.085 0.000 2.267 287 E HA -0.186 4.164 4.350 0.000 0.000 0.197 287 E C 1.937 178.585 176.600 0.080 0.000 0.998 287 E CA 1.219 57.666 56.400 0.079 0.000 0.830 287 E CB -0.031 29.693 29.700 0.040 0.000 0.751 287 E HN 0.541 nan 8.360 nan 0.000 0.491 288 G N -0.449 108.410 108.800 0.098 0.000 3.062 288 G HA2 -0.021 3.939 3.960 0.000 0.000 0.228 288 G HA3 -0.021 3.939 3.960 0.000 0.000 0.228 288 G C -0.107 174.886 174.900 0.155 0.000 1.094 288 G CA -0.547 44.611 45.100 0.098 0.000 0.782 288 G HN 0.171 nan 8.290 nan 0.000 0.541 289 F N 2.804 122.757 119.950 0.005 0.000 2.506 289 F HA 0.540 5.067 4.527 0.000 0.000 0.371 289 F C 0.277 176.052 175.800 -0.040 0.000 1.078 289 F CA -1.039 56.953 58.000 -0.013 0.000 1.195 289 F CB 0.507 39.500 39.000 -0.012 0.000 1.099 289 F HN -0.152 nan 8.300 nan 0.000 0.548 290 K N 4.893 125.053 120.400 -0.400 0.000 2.350 290 K HA 0.516 4.836 4.320 0.000 0.000 0.241 290 K C -1.312 174.889 176.600 -0.666 0.000 0.994 290 K CA -1.291 54.700 56.287 -0.493 0.000 0.839 290 K CB 2.518 34.909 32.500 -0.183 0.000 1.244 290 K HN 0.551 nan 8.250 nan 0.000 0.443 291 K N 1.384 121.490 120.400 -0.489 0.000 2.535 291 K HA 0.070 4.390 4.320 0.000 0.000 0.250 291 K C -0.849 175.603 176.600 -0.247 0.000 0.948 291 K CA -0.296 55.766 56.287 -0.376 0.000 0.796 291 K CB 1.248 33.482 32.500 -0.444 0.000 1.216 291 K HN 0.669 nan 8.250 nan 0.000 0.432 292 D N 2.855 123.154 120.400 -0.169 0.000 2.931 292 D HA -0.232 4.408 4.640 0.000 0.000 0.228 292 D C 0.436 176.668 176.300 -0.114 0.000 1.180 292 D CA 2.196 56.116 54.000 -0.133 0.000 0.784 292 D CB -0.562 40.143 40.800 -0.158 0.000 1.093 292 D HN 1.060 nan 8.370 nan 0.000 0.421 293 G N -1.213 107.524 108.800 -0.106 0.000 3.006 293 G HA2 -0.155 3.805 3.960 0.000 0.000 0.195 293 G HA3 -0.155 3.805 3.960 0.000 0.000 0.195 293 G C 0.031 174.898 174.900 -0.054 0.000 1.034 293 G CA 0.331 45.390 45.100 -0.068 0.000 0.807 293 G HN 0.508 nan 8.290 nan 0.000 0.469 294 Q N 0.076 119.832 119.800 -0.073 0.000 2.615 294 Q HA 0.497 4.837 4.340 0.000 0.000 0.298 294 Q C -0.865 175.084 176.000 -0.084 0.000 1.023 294 Q CA -0.937 54.844 55.803 -0.036 0.000 0.768 294 Q CB 0.888 29.658 28.738 0.053 0.000 1.500 294 Q HN 0.214 nan 8.270 nan 0.000 0.441 295 Q N 1.243 121.024 119.800 -0.032 0.000 2.320 295 Q HA -0.022 4.318 4.340 0.000 0.000 0.262 295 Q C 0.590 176.572 176.000 -0.031 0.000 1.225 295 Q CA -0.146 55.631 55.803 -0.044 0.000 0.916 295 Q CB 0.350 29.101 28.738 0.022 0.000 1.417 295 Q HN 0.610 nan 8.270 nan 0.000 0.462 296 L N 5.933 126.998 121.223 -0.262 0.000 2.013 296 L HA -0.162 4.179 4.340 0.000 0.000 0.212 296 L C -0.373 176.380 176.870 -0.195 0.000 1.073 296 L CA 1.984 56.581 54.840 -0.406 0.000 0.753 296 L CB -0.162 41.296 42.059 -1.001 0.000 0.890 296 L HN 0.631 nan 8.230 nan 0.000 0.432 297 Y N -2.344 118.076 120.300 0.200 0.000 2.633 297 Y HA 0.524 5.074 4.550 0.000 0.000 0.339 297 Y C 0.472 176.544 175.900 0.287 0.000 1.045 297 Y CA -1.319 56.975 58.100 0.323 0.000 1.098 297 Y CB 1.319 39.990 38.460 0.352 0.000 1.296 297 Y HN -0.348 nan 8.280 nan 0.000 0.494 298 S N 1.851 117.877 115.700 0.543 0.000 2.509 298 S HA 0.463 4.933 4.470 0.000 0.000 0.297 298 S C -2.605 172.176 174.600 0.302 0.000 1.118 298 S CA -1.389 57.021 58.200 0.350 0.000 1.074 298 S CB 1.568 64.975 63.200 0.345 0.000 1.038 298 S HN 0.248 nan 8.310 nan 0.000 0.498 299 P HA 0.215 nan 4.420 nan 0.000 0.272 299 P C -0.741 176.607 177.300 0.080 0.000 1.254 299 P CA -0.282 62.901 63.100 0.139 0.000 0.795 299 P CB 0.345 32.087 31.700 0.069 0.000 1.022 300 A N 1.573 124.398 122.820 0.009 0.000 2.366 300 A HA 0.358 4.678 4.320 0.000 0.000 0.250 300 A C -2.037 175.393 177.584 -0.257 0.000 1.099 300 A CA -0.817 51.083 52.037 -0.228 0.000 0.794 300 A CB -1.684 17.178 19.000 -0.229 0.000 1.056 300 A HN 0.420 nan 8.150 nan 0.000 0.499 301 P HA 0.009 nan 4.420 nan 0.000 0.269 301 P C -0.584 176.660 177.300 -0.092 0.000 1.217 301 P CA 0.137 63.102 63.100 -0.226 0.000 0.783 301 P CB 0.123 31.646 31.700 -0.295 0.000 0.898 302 Y N 2.934 123.165 120.300 -0.114 0.000 2.828 302 Y HA -0.003 4.547 4.550 0.000 0.000 0.364 302 Y C 0.843 176.699 175.900 -0.073 0.000 1.277 302 Y CA 0.488 58.540 58.100 -0.079 0.000 1.713 302 Y CB -0.479 37.949 38.460 -0.053 0.000 1.278 302 Y HN 0.205 nan 8.280 nan 0.000 0.502 303 R N 0.000 120.267 120.500 -0.388 0.000 2.786 303 R HA 0.000 4.340 4.340 0.000 0.000 0.208 303 R CA 0.000 55.863 56.100 -0.394 0.000 0.921 303 R CB 0.000 30.183 30.300 -0.195 0.000 0.687 303 R HN 0.000 nan 8.270 nan 0.000 0.535