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 1m7w_1_B DATA FIRST_RESID 140 DATA SEQUENCE LPSINALLQA EVLSQQITXX XXXXXXXXRA KRIASITDVC ESMKEQLLVL DATA SEQUENCE VEWAKYIPAF CELLLDDQVA LLRAHAGEHL LLGATKRSMV FKDVLLLGND DATA SEQUENCE YIVPRHCPEL AEMSRVSIRI LDELVLPFQE LQIDDNEYAC LKAIIFFDPD DATA SEQUENCE AKGLSDPGKI KRLRSQVQVS LEDYINDRQY DSRGRFGELL LLLPTLQSIT DATA SEQUENCE WQMIEQIQFI KLFGMAKIDN LLQEMLLG 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 140 L HA 0.000 nan 4.340 nan 0.000 0.249 140 L C 0.000 176.851 176.870 -0.031 0.000 1.165 140 L CA 0.000 54.803 54.840 -0.062 0.000 0.813 140 L CB 0.000 42.028 42.059 -0.051 0.000 0.961 141 P HA 0.481 nan 4.420 nan 0.000 0.300 141 P C -1.020 176.288 177.300 0.013 0.000 1.356 141 P CA -0.158 62.946 63.100 0.007 0.000 0.823 141 P CB 1.768 33.493 31.700 0.042 0.000 0.934 142 S N 3.930 119.638 115.700 0.012 0.000 2.464 142 S HA 0.222 4.692 4.470 0.000 0.000 0.313 142 S C 1.655 176.266 174.600 0.020 0.000 1.078 142 S CA -0.585 57.625 58.200 0.017 0.000 1.096 142 S CB -0.475 62.734 63.200 0.014 0.000 1.032 142 S HN 0.469 nan 8.310 nan 0.000 0.498 143 I N 2.312 122.894 120.570 0.020 0.000 4.471 143 I HA -0.628 3.542 4.170 0.000 0.000 0.081 143 I C 2.085 178.205 176.117 0.004 0.000 0.621 143 I CA 2.099 63.401 61.300 0.002 0.000 0.819 143 I CB -0.856 37.136 38.000 -0.013 0.000 0.735 143 I HN 0.652 nan 8.210 nan 0.000 0.186 144 N N 0.314 119.020 118.700 0.011 0.000 2.443 144 N HA -0.075 4.665 4.740 0.000 0.000 0.184 144 N C 1.681 177.190 175.510 -0.002 0.000 1.037 144 N CA 0.908 53.963 53.050 0.008 0.000 0.896 144 N CB -0.069 38.426 38.487 0.014 0.000 0.959 144 N HN 0.611 nan 8.380 nan 0.000 0.442 145 A N 1.155 123.974 122.820 -0.000 0.000 1.930 145 A HA -0.051 4.270 4.320 0.000 0.000 0.217 145 A C 2.133 179.701 177.584 -0.027 0.000 1.175 145 A CA 0.825 52.856 52.037 -0.011 0.000 0.627 145 A CB -0.340 18.659 19.000 -0.001 0.000 0.815 145 A HN 0.120 nan 8.150 nan 0.000 0.443 146 L N -0.942 120.279 121.223 -0.003 0.000 2.022 146 L HA -0.047 4.294 4.340 0.000 0.000 0.204 146 L C 2.442 179.341 176.870 0.048 0.000 1.076 146 L CA 0.625 55.472 54.840 0.012 0.000 0.749 146 L CB -0.668 41.441 42.059 0.084 0.000 0.903 146 L HN 0.331 nan 8.230 nan 0.000 0.439 147 L N 0.310 121.565 121.223 0.053 0.000 2.171 147 L HA -0.293 4.047 4.340 0.000 0.000 0.216 147 L C 2.522 179.413 176.870 0.036 0.000 1.084 147 L CA 1.970 56.846 54.840 0.061 0.000 0.771 147 L CB -0.686 41.389 42.059 0.026 0.000 0.890 147 L HN 0.494 nan 8.230 nan 0.000 0.437 148 Q N -0.923 118.868 119.800 -0.015 0.000 2.269 148 Q HA 0.063 4.403 4.340 0.000 0.000 0.201 148 Q C 2.200 178.104 176.000 -0.160 0.000 0.946 148 Q CA 1.263 57.020 55.803 -0.076 0.000 0.877 148 Q CB -0.196 28.489 28.738 -0.089 0.000 0.963 148 Q HN 0.625 nan 8.270 nan 0.000 0.472 149 A N 0.557 123.300 122.820 -0.129 0.000 2.066 149 A HA -0.150 4.170 4.320 0.000 0.000 0.218 149 A C 2.004 179.628 177.584 0.066 0.000 1.157 149 A CA 1.562 53.493 52.037 -0.177 0.000 0.670 149 A CB -0.130 18.694 19.000 -0.293 0.000 0.804 149 A HN 0.234 nan 8.150 nan 0.000 0.453 150 E N -0.281 120.039 120.200 0.199 0.000 2.122 150 E HA -0.040 4.310 4.350 0.000 0.000 0.190 150 E C 1.757 178.441 176.600 0.140 0.000 0.977 150 E CA 1.171 57.760 56.400 0.315 0.000 0.820 150 E CB -0.283 29.605 29.700 0.313 0.000 0.770 150 E HN 0.189 nan 8.360 nan 0.000 0.462 151 V N 0.941 120.880 119.914 0.042 0.000 2.343 151 V HA -0.238 3.882 4.120 0.000 0.000 0.247 151 V C 2.323 178.395 176.094 -0.036 0.000 1.051 151 V CA 1.678 63.977 62.300 -0.001 0.000 1.036 151 V CB -0.444 31.360 31.823 -0.032 0.000 0.654 151 V HN 0.328 nan 8.190 nan 0.000 0.451 152 L N 0.481 121.612 121.223 -0.153 0.000 2.131 152 L HA -0.076 4.264 4.340 0.000 0.000 0.206 152 L C 2.709 179.625 176.870 0.078 0.000 1.087 152 L CA 1.536 56.260 54.840 -0.194 0.000 0.767 152 L CB -0.893 40.673 42.059 -0.820 0.000 0.917 152 L HN 0.533 nan 8.230 nan 0.000 0.441 153 S N -0.576 115.227 115.700 0.171 0.000 2.383 153 S HA -0.178 4.292 4.470 0.000 0.000 0.227 153 S C 1.895 176.592 174.600 0.162 0.000 1.026 153 S CA 0.708 59.075 58.200 0.279 0.000 0.981 153 S CB -0.272 63.135 63.200 0.345 0.000 0.818 153 S HN 0.403 nan 8.310 nan 0.000 0.472 154 Q N 0.919 120.790 119.800 0.118 0.000 2.378 154 Q HA 0.162 4.502 4.340 0.000 0.000 0.205 154 Q C 1.807 177.845 176.000 0.064 0.000 0.954 154 Q CA 0.556 56.406 55.803 0.080 0.000 0.901 154 Q CB -0.201 28.577 28.738 0.066 0.000 0.981 154 Q HN 0.815 nan 8.270 nan 0.000 0.483 155 Q N 0.508 120.347 119.800 0.064 0.000 1.982 155 Q HA 0.014 4.354 4.340 0.000 0.000 0.705 155 Q C 1.911 177.950 176.000 0.065 0.000 0.979 155 Q CA 0.131 55.964 55.803 0.050 0.000 0.728 155 Q CB 0.032 28.788 28.738 0.030 0.000 3.346 155 Q HN 0.136 nan 8.270 nan 0.000 0.253 156 I N 0.947 121.562 120.570 0.075 0.000 2.191 156 I HA -0.357 3.813 4.170 0.000 0.000 0.248 156 I C 1.110 177.270 176.117 0.072 0.000 1.061 156 I CA 1.207 62.553 61.300 0.077 0.000 1.329 156 I CB -0.830 37.232 38.000 0.103 0.000 1.024 156 I HN 0.409 nan 8.210 nan 0.000 0.423 169 A N 0.920 123.697 122.820 -0.073 0.000 1.898 169 A HA -0.089 4.231 4.320 0.000 0.000 0.216 169 A C 0.928 178.465 177.584 -0.079 0.000 1.181 169 A CA 1.803 53.803 52.037 -0.062 0.000 0.620 169 A CB -0.334 18.639 19.000 -0.046 0.000 0.819 169 A HN 0.702 nan 8.150 nan 0.000 0.442 170 K N -2.665 117.677 120.400 -0.096 0.000 3.599 170 K HA -0.262 4.058 4.320 0.000 0.000 0.317 170 K C 0.411 176.947 176.600 -0.107 0.000 0.781 170 K CA 1.942 58.158 56.287 -0.117 0.000 1.375 170 K CB -1.102 31.312 32.500 -0.144 0.000 1.412 170 K HN 0.947 nan 8.250 nan 0.000 0.455 171 R N 0.244 120.711 120.500 -0.055 0.000 1.293 171 R HA -0.087 4.253 4.340 0.000 0.000 0.420 171 R C -0.445 175.910 176.300 0.092 0.000 1.263 171 R CA 0.589 56.687 56.100 -0.004 0.000 0.763 171 R CB -1.325 28.943 30.300 -0.054 0.000 2.682 171 R HN 0.257 nan 8.270 nan 0.000 0.507 172 I N 3.947 124.559 120.570 0.070 0.000 2.845 172 I HA 0.012 4.183 4.170 0.000 0.000 0.296 172 I C 1.380 177.566 176.117 0.114 0.000 1.216 172 I CA 1.037 62.378 61.300 0.068 0.000 1.438 172 I CB 0.595 38.606 38.000 0.018 0.000 1.342 172 I HN 0.632 nan 8.210 nan 0.000 0.577 173 A N 5.517 128.369 122.820 0.053 0.000 2.303 173 A HA 0.651 4.971 4.320 0.000 0.000 0.317 173 A C -0.027 177.486 177.584 -0.118 0.000 1.149 173 A CA -0.445 51.538 52.037 -0.091 0.000 0.822 173 A CB 0.899 19.818 19.000 -0.134 0.000 1.131 173 A HN 0.758 nan 8.150 nan 0.000 0.493 174 S N 1.651 117.245 115.700 -0.176 0.000 2.503 174 S HA 0.536 5.006 4.470 0.000 0.000 0.301 174 S C 0.976 175.490 174.600 -0.143 0.000 1.087 174 S CA -0.449 57.676 58.200 -0.124 0.000 1.042 174 S CB 0.584 63.727 63.200 -0.095 0.000 1.043 174 S HN 0.665 nan 8.310 nan 0.000 0.489 175 I N 1.144 121.652 120.570 -0.104 0.000 2.850 175 I HA -0.412 3.758 4.170 0.000 0.000 0.221 175 I C 2.928 178.981 176.117 -0.106 0.000 0.864 175 I CA 2.374 63.619 61.300 -0.091 0.000 1.196 175 I CB -1.415 36.544 38.000 -0.068 0.000 0.926 175 I HN 0.922 nan 8.210 nan 0.000 0.373 176 T N 0.065 114.553 114.554 -0.110 0.000 2.699 176 T HA -0.249 4.101 4.350 0.000 0.000 0.268 176 T C 1.513 176.116 174.700 -0.162 0.000 1.036 176 T CA 2.368 64.401 62.100 -0.112 0.000 1.147 176 T CB -0.408 68.402 68.868 -0.097 0.000 0.862 176 T HN 0.459 nan 8.240 nan 0.000 0.446 177 D N 0.354 120.588 120.400 -0.276 0.000 2.149 177 D HA -0.037 4.603 4.640 0.000 0.000 0.201 177 D C 2.321 178.479 176.300 -0.236 0.000 0.972 177 D CA 0.985 54.738 54.000 -0.412 0.000 0.835 177 D CB -0.250 39.956 40.800 -0.991 0.000 0.966 177 D HN 0.375 nan 8.370 nan 0.000 0.476 178 V N 1.666 121.473 119.914 -0.179 0.000 2.233 178 V HA -0.283 3.837 4.120 0.000 0.000 0.247 178 V C 2.883 178.935 176.094 -0.070 0.000 1.050 178 V CA 1.535 63.775 62.300 -0.100 0.000 1.010 178 V CB -0.799 30.976 31.823 -0.080 0.000 0.637 178 V HN 0.299 nan 8.190 nan 0.000 0.444 179 C N -0.175 119.083 119.300 -0.070 0.000 2.411 179 C HA -0.160 4.300 4.460 0.000 0.000 0.279 179 C C 2.731 177.697 174.990 -0.041 0.000 1.288 179 C CA 1.223 60.211 59.018 -0.050 0.000 1.764 179 C CB -1.125 26.587 27.740 -0.047 0.000 1.974 179 C HN 0.716 nan 8.230 nan 0.000 0.498 180 E N 0.501 120.669 120.200 -0.052 0.000 2.150 180 E HA -0.180 4.170 4.350 0.000 0.000 0.193 180 E C 2.231 178.824 176.600 -0.011 0.000 0.985 180 E CA 1.168 57.549 56.400 -0.032 0.000 0.814 180 E CB -0.121 29.554 29.700 -0.042 0.000 0.752 180 E HN 0.561 nan 8.360 nan 0.000 0.466 181 S N -0.422 115.270 115.700 -0.014 0.000 2.414 181 S HA -0.016 4.454 4.470 0.000 0.000 0.227 181 S C 1.905 176.507 174.600 0.004 0.000 1.022 181 S CA 0.640 58.845 58.200 0.009 0.000 0.958 181 S CB -0.034 63.176 63.200 0.018 0.000 0.797 181 S HN 0.285 nan 8.310 nan 0.000 0.493 182 M N 0.730 120.325 119.600 -0.008 0.000 2.229 182 M HA -0.038 4.442 4.480 0.000 0.000 0.264 182 M C 2.038 178.336 176.300 -0.004 0.000 1.063 182 M CA 1.194 56.490 55.300 -0.007 0.000 1.114 182 M CB -0.307 32.283 32.600 -0.016 0.000 1.387 182 M HN 0.184 nan 8.290 nan 0.000 0.420 183 K N 0.362 120.759 120.400 -0.005 0.000 2.148 183 K HA -0.110 4.210 4.320 0.000 0.000 0.204 183 K C 1.723 178.325 176.600 0.004 0.000 1.050 183 K CA 1.088 57.374 56.287 -0.002 0.000 0.942 183 K CB -0.061 32.437 32.500 -0.004 0.000 0.724 183 K HN 0.506 nan 8.250 nan 0.000 0.446 184 E N 0.719 120.924 120.200 0.009 0.000 2.051 184 E HA -0.130 4.220 4.350 0.000 0.000 0.189 184 E C 2.112 178.721 176.600 0.015 0.000 0.979 184 E CA 0.546 56.955 56.400 0.015 0.000 0.803 184 E CB 0.018 29.732 29.700 0.023 0.000 0.761 184 E HN 0.162 nan 8.360 nan 0.000 0.451 185 Q N 0.715 120.522 119.800 0.013 0.000 2.181 185 Q HA -0.140 4.200 4.340 0.000 0.000 0.205 185 Q C 2.256 178.255 176.000 -0.001 0.000 0.980 185 Q CA 0.786 56.594 55.803 0.009 0.000 0.862 185 Q CB -0.321 28.422 28.738 0.008 0.000 0.905 185 Q HN 0.197 nan 8.270 nan 0.000 0.429 186 L N 0.338 121.561 121.223 -0.001 0.000 2.042 186 L HA -0.144 4.196 4.340 0.000 0.000 0.210 186 L C 2.175 179.042 176.870 -0.005 0.000 1.076 186 L CA 1.390 56.227 54.840 -0.005 0.000 0.749 186 L CB -0.748 41.311 42.059 -0.001 0.000 0.893 186 L HN 0.224 nan 8.230 nan 0.000 0.432 187 L N -0.957 120.268 121.223 0.003 0.000 2.201 187 L HA -0.135 4.205 4.340 0.000 0.000 0.212 187 L C 2.277 179.154 176.870 0.011 0.000 1.105 187 L CA 1.171 56.016 54.840 0.007 0.000 0.775 187 L CB -0.088 41.978 42.059 0.012 0.000 0.913 187 L HN 0.352 nan 8.230 nan 0.000 0.440 188 V N -2.871 117.052 119.914 0.015 0.000 3.041 188 V HA -0.166 3.954 4.120 0.000 0.000 0.260 188 V C 1.990 178.106 176.094 0.036 0.000 1.105 188 V CA 1.072 63.394 62.300 0.037 0.000 1.125 188 V CB -0.170 31.678 31.823 0.042 0.000 0.730 188 V HN 0.414 nan 8.190 nan 0.000 0.479 189 L N -0.061 121.151 121.223 -0.019 0.000 2.023 189 L HA -0.031 4.309 4.340 0.000 0.000 0.205 189 L C 2.604 179.453 176.870 -0.035 0.000 1.073 189 L CA 1.842 56.635 54.840 -0.078 0.000 0.745 189 L CB -0.156 41.813 42.059 -0.149 0.000 0.900 189 L HN 0.240 nan 8.230 nan 0.000 0.435 190 V N 0.405 120.294 119.914 -0.042 0.000 2.453 190 V HA -0.324 3.797 4.120 0.000 0.000 0.252 190 V C 2.450 178.497 176.094 -0.079 0.000 1.068 190 V CA 2.135 64.402 62.300 -0.056 0.000 1.070 190 V CB -0.622 31.196 31.823 -0.007 0.000 0.664 190 V HN 0.533 nan 8.190 nan 0.000 0.461 191 E N -0.615 119.564 120.200 -0.035 0.000 2.028 191 E HA -0.258 4.092 4.350 0.000 0.000 0.190 191 E C 1.877 178.460 176.600 -0.029 0.000 0.984 191 E CA 1.722 58.075 56.400 -0.078 0.000 0.800 191 E CB -0.472 29.244 29.700 0.028 0.000 0.758 191 E HN 0.612 nan 8.360 nan 0.000 0.448 192 W N 1.267 122.515 121.300 -0.087 0.000 2.304 192 W HA -0.322 4.338 4.660 0.000 0.000 0.315 192 W C 2.152 178.544 176.519 -0.211 0.000 1.233 192 W CA 3.109 60.413 57.345 -0.069 0.000 1.261 192 W CB -0.786 28.551 29.460 -0.203 0.000 1.150 192 W HN 0.190 nan 8.180 nan 0.000 0.494 193 A N 0.623 123.201 122.820 -0.403 0.000 1.858 193 A HA -0.225 4.096 4.320 0.000 0.000 0.216 193 A C 2.001 179.290 177.584 -0.492 0.000 1.190 193 A CA 2.044 53.522 52.037 -0.931 0.000 0.617 193 A CB -0.873 17.366 19.000 -1.269 0.000 0.827 193 A HN 0.210 nan 8.150 nan 0.000 0.443 194 K N -0.836 119.426 120.400 -0.231 0.000 2.286 194 K HA -0.146 4.175 4.320 0.000 0.000 0.203 194 K C 0.701 177.241 176.600 -0.101 0.000 1.045 194 K CA 1.004 57.262 56.287 -0.048 0.000 0.935 194 K CB -0.537 31.855 32.500 -0.180 0.000 0.737 194 K HN 0.665 nan 8.250 nan 0.000 0.460 195 Y N 0.255 120.473 120.300 -0.138 0.000 2.496 195 Y HA 0.225 4.775 4.550 0.000 0.000 0.313 195 Y C 0.385 176.173 175.900 -0.186 0.000 1.184 195 Y CA -0.226 57.788 58.100 -0.144 0.000 1.275 195 Y CB -0.168 38.193 38.460 -0.166 0.000 1.103 195 Y HN -0.123 nan 8.280 nan 0.000 0.513 196 I N 0.452 121.016 120.570 -0.010 0.000 2.493 196 I HA 0.201 4.372 4.170 0.000 0.000 0.279 196 I C -1.884 174.307 176.117 0.125 0.000 1.045 196 I CA -2.027 59.271 61.300 -0.003 0.000 1.106 196 I CB 2.192 40.119 38.000 -0.122 0.000 1.216 196 I HN -0.116 nan 8.210 nan 0.000 0.459 197 P HA -0.318 nan 4.420 nan 0.000 0.219 197 P C 1.643 178.997 177.300 0.090 0.000 1.161 197 P CA 2.015 65.159 63.100 0.073 0.000 0.909 197 P CB 0.306 32.032 31.700 0.043 0.000 0.793 198 A N -1.600 121.284 122.820 0.105 0.000 1.948 198 A HA -0.253 4.067 4.320 0.000 0.000 0.220 198 A C 2.137 179.850 177.584 0.215 0.000 1.177 198 A CA 1.904 54.004 52.037 0.105 0.000 0.636 198 A CB -1.822 17.197 19.000 0.032 0.000 0.815 198 A HN 0.219 nan 8.150 nan 0.000 0.449 199 F N 0.461 120.533 119.950 0.204 0.000 2.128 199 F HA -0.174 4.353 4.527 0.000 0.000 0.295 199 F C 2.441 178.312 175.800 0.118 0.000 1.100 199 F CA 1.506 59.646 58.000 0.233 0.000 1.260 199 F CB -0.779 38.326 39.000 0.175 0.000 1.009 199 F HN 0.297 nan 8.300 nan 0.000 0.476 200 C N 1.003 120.264 119.300 -0.066 0.000 2.413 200 C HA -0.177 4.283 4.460 0.000 0.000 0.277 200 C C 2.525 177.414 174.990 -0.169 0.000 1.265 200 C CA 1.255 60.170 59.018 -0.173 0.000 1.752 200 C CB -1.450 26.286 27.740 -0.006 0.000 1.998 200 C HN 0.527 nan 8.230 nan 0.000 0.489 201 E N 0.431 120.580 120.200 -0.084 0.000 2.331 201 E HA -0.071 4.280 4.350 0.000 0.000 0.199 201 E C 0.448 176.992 176.600 -0.093 0.000 1.008 201 E CA 0.329 56.691 56.400 -0.064 0.000 0.843 201 E CB -0.096 29.590 29.700 -0.025 0.000 0.761 201 E HN 0.647 nan 8.360 nan 0.000 0.507 202 L N 1.352 122.481 121.223 -0.157 0.000 2.436 202 L HA 0.156 4.496 4.340 0.000 0.000 0.265 202 L C 0.402 177.169 176.870 -0.172 0.000 1.168 202 L CA -0.515 54.235 54.840 -0.150 0.000 0.815 202 L CB 0.561 42.525 42.059 -0.159 0.000 1.109 202 L HN 0.007 nan 8.230 nan 0.000 0.462 203 L N 2.088 123.249 121.223 -0.102 0.000 2.467 203 L HA -0.014 4.326 4.340 0.000 0.000 0.270 203 L C 1.479 178.295 176.870 -0.091 0.000 1.205 203 L CA -0.114 54.678 54.840 -0.081 0.000 0.828 203 L CB 0.347 42.380 42.059 -0.043 0.000 1.101 203 L HN 0.634 nan 8.230 nan 0.000 0.479 204 L N 1.443 122.625 121.223 -0.068 0.000 2.021 204 L HA -0.281 4.059 4.340 0.000 0.000 0.215 204 L C 2.339 179.200 176.870 -0.015 0.000 1.074 204 L CA 2.100 56.913 54.840 -0.045 0.000 0.760 204 L CB -0.343 41.702 42.059 -0.023 0.000 0.889 204 L HN 0.942 nan 8.230 nan 0.000 0.433 205 D N -1.011 119.383 120.400 -0.011 0.000 2.117 205 D HA -0.249 4.391 4.640 0.000 0.000 0.197 205 D C 1.540 177.848 176.300 0.013 0.000 0.987 205 D CA 1.458 55.460 54.000 0.004 0.000 0.829 205 D CB -0.682 40.119 40.800 0.001 0.000 0.961 205 D HN 0.324 nan 8.370 nan 0.000 0.460 206 D N 0.667 121.069 120.400 0.003 0.000 2.178 206 D HA -0.111 4.529 4.640 0.000 0.000 0.202 206 D C 2.284 178.620 176.300 0.060 0.000 0.974 206 D CA 0.755 54.768 54.000 0.021 0.000 0.841 206 D CB -0.212 40.596 40.800 0.013 0.000 0.953 206 D HN 0.463 nan 8.370 nan 0.000 0.478 207 Q N 0.212 120.036 119.800 0.039 0.000 2.119 207 Q HA -0.076 4.264 4.340 0.000 0.000 0.201 207 Q C 2.388 178.545 176.000 0.262 0.000 0.972 207 Q CA 0.782 56.707 55.803 0.203 0.000 0.847 207 Q CB 0.114 28.852 28.738 -0.001 0.000 0.903 207 Q HN 0.167 nan 8.270 nan 0.000 0.433 208 V N 1.150 121.141 119.914 0.129 0.000 2.270 208 V HA -0.270 3.850 4.120 0.000 0.000 0.245 208 V C 2.364 178.499 176.094 0.068 0.000 1.043 208 V CA 1.821 64.180 62.300 0.098 0.000 1.014 208 V CB -1.137 30.718 31.823 0.053 0.000 0.645 208 V HN 0.393 nan 8.190 nan 0.000 0.447 209 A N -0.241 122.605 122.820 0.043 0.000 1.927 209 A HA -0.218 4.102 4.320 0.000 0.000 0.220 209 A C 2.231 179.805 177.584 -0.016 0.000 1.185 209 A CA 2.184 54.229 52.037 0.013 0.000 0.639 209 A CB -0.574 18.434 19.000 0.013 0.000 0.820 209 A HN 0.525 nan 8.150 nan 0.000 0.451 210 L N -1.311 119.893 121.223 -0.031 0.000 2.127 210 L HA -0.040 4.300 4.340 0.000 0.000 0.203 210 L C 2.514 179.266 176.870 -0.196 0.000 1.080 210 L CA 0.656 55.356 54.840 -0.232 0.000 0.768 210 L CB -0.510 41.277 42.059 -0.455 0.000 0.924 210 L HN 0.337 nan 8.230 nan 0.000 0.444 211 L N -0.243 121.014 121.223 0.057 0.000 2.127 211 L HA -0.221 4.119 4.340 0.000 0.000 0.211 211 L C 2.674 179.606 176.870 0.104 0.000 1.089 211 L CA 1.420 56.375 54.840 0.193 0.000 0.757 211 L CB -0.332 41.842 42.059 0.191 0.000 0.899 211 L HN 0.227 nan 8.230 nan 0.000 0.434 212 R N -0.941 119.582 120.500 0.039 0.000 2.173 212 R HA 0.067 4.407 4.340 0.000 0.000 0.208 212 R C 2.404 178.668 176.300 -0.060 0.000 1.035 212 R CA 0.744 56.842 56.100 -0.003 0.000 1.004 212 R CB -0.264 30.026 30.300 -0.016 0.000 0.917 212 R HN 0.274 nan 8.270 nan 0.000 0.462 213 A N 0.715 123.481 122.820 -0.091 0.000 1.908 213 A HA -0.177 4.143 4.320 0.000 0.000 0.218 213 A C 0.633 177.854 177.584 -0.604 0.000 1.181 213 A CA 1.533 53.399 52.037 -0.285 0.000 0.627 213 A CB -0.247 18.653 19.000 -0.167 0.000 0.818 213 A HN 0.410 nan 8.150 nan 0.000 0.445 214 H N -2.729 116.402 119.070 0.102 0.000 2.907 214 H HA 0.537 5.094 4.556 0.000 0.000 0.233 214 H C 1.272 176.730 175.328 0.217 0.000 1.285 214 H CA -0.001 56.131 56.048 0.141 0.000 0.981 214 H CB 0.111 29.945 29.762 0.121 0.000 2.255 214 H HN 0.381 nan 8.280 nan 0.000 0.601 215 A N 0.566 123.502 122.820 0.193 0.000 1.892 215 A HA -0.153 4.167 4.320 0.000 0.000 0.218 215 A C 2.593 180.253 177.584 0.126 0.000 1.188 215 A CA 2.009 54.145 52.037 0.164 0.000 0.631 215 A CB -1.042 17.997 19.000 0.064 0.000 0.822 215 A HN 0.570 nan 8.150 nan 0.000 0.447 216 G N -0.900 107.938 108.800 0.063 0.000 2.432 216 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 216 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 216 G C 1.413 176.345 174.900 0.053 0.000 1.135 216 G CA 1.051 46.172 45.100 0.035 0.000 0.767 216 G HN 0.667 nan 8.290 nan 0.000 0.550 217 E N -0.452 119.799 120.200 0.084 0.000 2.106 217 E HA -0.075 4.275 4.350 0.000 0.000 0.192 217 E C 2.160 178.721 176.600 -0.065 0.000 0.984 217 E CA 0.715 57.130 56.400 0.025 0.000 0.806 217 E CB -0.117 29.613 29.700 0.051 0.000 0.750 217 E HN 0.627 nan 8.360 nan 0.000 0.458 218 H N -0.013 119.053 119.070 -0.007 0.000 2.423 218 H HA -0.019 4.537 4.556 0.000 0.000 0.297 218 H C 1.953 177.234 175.328 -0.078 0.000 1.075 218 H CA 0.963 56.954 56.048 -0.094 0.000 1.342 218 H CB 0.164 29.836 29.762 -0.149 0.000 1.395 218 H HN 0.060 nan 8.280 nan 0.000 0.530 219 L N -0.160 121.104 121.223 0.069 0.000 1.976 219 L HA -0.185 4.155 4.340 0.000 0.000 0.209 219 L C 2.170 179.043 176.870 0.004 0.000 1.071 219 L CA 1.132 55.987 54.840 0.026 0.000 0.746 219 L CB -0.559 41.510 42.059 0.017 0.000 0.890 219 L HN 0.282 nan 8.230 nan 0.000 0.432 220 L N -0.426 120.792 121.223 -0.008 0.000 2.012 220 L HA -0.279 4.061 4.340 0.000 0.000 0.210 220 L C 2.648 179.484 176.870 -0.057 0.000 1.073 220 L CA 1.049 55.870 54.840 -0.032 0.000 0.748 220 L CB -0.581 41.459 42.059 -0.031 0.000 0.891 220 L HN 0.360 nan 8.230 nan 0.000 0.431 221 L N 0.283 121.475 121.223 -0.052 0.000 2.042 221 L HA -0.187 4.153 4.340 0.000 0.000 0.210 221 L C 2.383 179.291 176.870 0.064 0.000 1.076 221 L CA 2.275 57.095 54.840 -0.034 0.000 0.749 221 L CB -1.115 40.909 42.059 -0.060 0.000 0.893 221 L HN 0.334 nan 8.230 nan 0.000 0.432 222 G N -1.107 107.737 108.800 0.073 0.000 2.422 222 G HA2 -0.219 3.741 3.960 0.000 0.000 0.218 222 G HA3 -0.219 3.741 3.960 0.000 0.000 0.218 222 G C 1.657 176.562 174.900 0.008 0.000 1.146 222 G CA 0.771 45.927 45.100 0.093 0.000 0.769 222 G HN 0.585 nan 8.290 nan 0.000 0.547 223 A N 0.279 123.089 122.820 -0.016 0.000 1.929 223 A HA 0.052 4.372 4.320 0.000 0.000 0.216 223 A C 2.518 180.062 177.584 -0.066 0.000 1.176 223 A CA 2.263 54.285 52.037 -0.025 0.000 0.628 223 A CB -0.742 18.245 19.000 -0.021 0.000 0.816 223 A HN 0.274 nan 8.150 nan 0.000 0.444 224 T N -0.139 114.328 114.554 -0.144 0.000 2.746 224 T HA -0.122 4.228 4.350 0.000 0.000 0.267 224 T C 2.024 176.563 174.700 -0.268 0.000 1.039 224 T CA 1.786 63.716 62.100 -0.284 0.000 1.142 224 T CB -0.158 68.370 68.868 -0.567 0.000 0.866 224 T HN 0.452 nan 8.240 nan 0.000 0.444 225 K N 1.313 121.587 120.400 -0.210 0.000 2.283 225 K HA 0.048 4.368 4.320 0.000 0.000 0.202 225 K C 2.201 178.694 176.600 -0.178 0.000 1.048 225 K CA 1.079 57.246 56.287 -0.200 0.000 0.948 225 K CB -0.118 31.978 32.500 -0.672 0.000 0.742 225 K HN 0.274 nan 8.250 nan 0.000 0.458 226 R N -1.086 119.349 120.500 -0.108 0.000 2.128 226 R HA 0.136 4.477 4.340 0.000 0.000 0.211 226 R C 1.344 177.654 176.300 0.017 0.000 1.067 226 R CA 1.116 57.191 56.100 -0.041 0.000 1.010 226 R CB 0.014 30.325 30.300 0.019 0.000 0.922 226 R HN 0.050 nan 8.270 nan 0.000 0.457 227 S N 1.494 117.224 115.700 0.049 0.000 2.562 227 S HA -0.041 4.429 4.470 0.000 0.000 0.221 227 S C 1.675 176.285 174.600 0.016 0.000 0.975 227 S CA 0.673 58.974 58.200 0.167 0.000 0.918 227 S CB 0.089 63.371 63.200 0.136 0.000 0.772 227 S HN 0.476 nan 8.310 nan 0.000 0.531 228 M N 0.933 120.488 119.600 -0.076 0.000 2.446 228 M HA 0.003 4.483 4.480 0.000 0.000 0.263 228 M C 1.542 177.739 176.300 -0.171 0.000 1.066 228 M CA 1.264 56.526 55.300 -0.063 0.000 1.087 228 M CB -0.753 31.869 32.600 0.037 0.000 1.406 228 M HN 0.190 nan 8.290 nan 0.000 0.459 229 V N -2.824 116.831 119.914 -0.431 0.000 3.623 229 V HA 0.279 4.399 4.120 0.000 0.000 0.271 229 V C 0.155 175.845 176.094 -0.674 0.000 1.248 229 V CA -0.195 61.752 62.300 -0.589 0.000 1.156 229 V CB -1.446 29.910 31.823 -0.779 0.000 0.870 229 V HN 0.328 nan 8.190 nan 0.000 0.453 230 F N -0.131 119.817 119.950 -0.003 0.000 2.697 230 F HA 0.805 5.332 4.527 0.000 0.000 0.386 230 F C 0.163 175.963 175.800 0.001 0.000 1.154 230 F CA -1.461 56.537 58.000 -0.003 0.000 1.108 230 F CB 0.819 39.816 39.000 -0.006 0.000 1.429 230 F HN -0.275 nan 8.300 nan 0.000 0.509 231 K N 0.778 121.316 120.400 0.231 0.000 2.443 231 K HA 0.206 4.526 4.320 0.000 0.000 0.252 231 K C -0.992 175.663 176.600 0.091 0.000 0.933 231 K CA -0.319 56.039 56.287 0.118 0.000 0.792 231 K CB 1.260 33.811 32.500 0.085 0.000 1.185 231 K HN 0.672 nan 8.250 nan 0.000 0.425 232 D N 1.271 121.712 120.400 0.068 0.000 2.733 232 D HA -0.164 4.476 4.640 0.000 0.000 0.232 232 D C -0.766 175.563 176.300 0.048 0.000 1.161 232 D CA 0.878 54.908 54.000 0.052 0.000 0.653 232 D CB -0.590 40.236 40.800 0.044 0.000 1.052 232 D HN 0.253 nan 8.370 nan 0.000 0.424 233 V N 0.199 120.149 119.914 0.061 0.000 2.969 233 V HA 0.416 4.537 4.120 0.000 0.000 0.304 233 V C 0.034 176.163 176.094 0.059 0.000 1.192 233 V CA -0.879 61.443 62.300 0.036 0.000 0.962 233 V CB 2.680 34.499 31.823 -0.007 0.000 1.045 233 V HN 0.000 nan 8.190 nan 0.000 0.428 234 L N 4.134 125.372 121.223 0.026 0.000 2.329 234 L HA 0.643 4.983 4.340 0.000 0.000 0.279 234 L C -0.865 176.015 176.870 0.017 0.000 1.014 234 L CA -0.712 54.153 54.840 0.041 0.000 0.814 234 L CB 1.802 43.871 42.059 0.017 0.000 1.257 234 L HN 0.478 nan 8.230 nan 0.000 0.424 235 L N 4.286 125.541 121.223 0.054 0.000 2.287 235 L HA 0.498 4.838 4.340 0.000 0.000 0.287 235 L C -0.465 176.433 176.870 0.046 0.000 1.022 235 L CA 0.005 54.855 54.840 0.016 0.000 0.814 235 L CB 1.000 43.082 42.059 0.038 0.000 1.217 235 L HN 0.415 nan 8.230 nan 0.000 0.420 236 L N 4.147 125.396 121.223 0.044 0.000 2.456 236 L HA 0.358 4.698 4.340 0.000 0.000 0.257 236 L C 1.565 178.471 176.870 0.059 0.000 1.162 236 L CA -0.045 54.828 54.840 0.055 0.000 0.808 236 L CB 0.743 42.848 42.059 0.077 0.000 1.136 236 L HN 0.829 nan 8.230 nan 0.000 0.466 237 G N 0.484 109.315 108.800 0.053 0.000 2.625 237 G HA2 -0.190 3.770 3.960 0.000 0.000 0.214 237 G HA3 -0.190 3.770 3.960 0.000 0.000 0.214 237 G C 0.710 175.645 174.900 0.057 0.000 1.132 237 G CA 0.265 45.395 45.100 0.049 0.000 0.782 237 G HN 0.773 nan 8.290 nan 0.000 0.538 238 N N -0.046 118.707 118.700 0.089 0.000 2.535 238 N HA 0.189 4.929 4.740 0.000 0.000 0.294 238 N C -0.327 175.243 175.510 0.100 0.000 1.408 238 N CA -0.051 53.067 53.050 0.114 0.000 0.927 238 N CB 0.539 39.134 38.487 0.181 0.000 1.276 238 N HN 0.064 nan 8.380 nan 0.000 0.505 239 D N -0.219 120.193 120.400 0.020 0.000 3.439 239 D HA -0.244 4.396 4.640 0.000 0.000 0.238 239 D C -1.055 175.261 176.300 0.027 0.000 1.727 239 D CA 1.278 55.233 54.000 -0.075 0.000 1.145 239 D CB -0.774 39.887 40.800 -0.231 0.000 0.764 239 D HN 0.313 nan 8.370 nan 0.000 0.938 240 Y N -2.607 117.664 120.300 -0.049 0.000 2.531 240 Y HA -0.153 4.397 4.550 0.000 0.000 0.024 240 Y C 0.563 176.425 175.900 -0.063 0.000 1.726 240 Y CA 0.889 58.959 58.100 -0.050 0.000 1.401 240 Y CB -0.766 37.672 38.460 -0.036 0.000 2.048 240 Y HN 0.498 nan 8.280 nan 0.000 0.258 241 I N -0.795 119.831 120.570 0.093 0.000 2.957 241 I HA 0.890 5.060 4.170 0.000 0.000 0.310 241 I C -0.734 175.392 176.117 0.014 0.000 1.063 241 I CA -1.475 59.831 61.300 0.010 0.000 1.033 241 I CB 2.371 40.336 38.000 -0.059 0.000 1.230 241 I HN 0.227 nan 8.210 nan 0.000 0.447 242 V N 3.171 123.082 119.914 -0.005 0.000 2.276 242 V HA 0.365 4.485 4.120 0.000 0.000 0.268 242 V C -2.301 173.786 176.094 -0.011 0.000 1.032 242 V CA -1.453 60.840 62.300 -0.012 0.000 0.810 242 V CB 0.417 32.231 31.823 -0.014 0.000 1.060 242 V HN 0.645 nan 8.190 nan 0.000 0.446 243 P HA 0.066 nan 4.420 nan 0.000 0.269 243 P C 0.910 178.217 177.300 0.013 0.000 1.211 243 P CA 0.006 63.106 63.100 -0.001 0.000 0.781 243 P CB 0.954 32.653 31.700 -0.002 0.000 0.877 244 R N 2.284 122.806 120.500 0.037 0.000 2.147 244 R HA -0.196 4.144 4.340 0.000 0.000 0.225 244 R C 0.779 177.127 176.300 0.081 0.000 1.120 244 R CA 1.720 57.853 56.100 0.055 0.000 0.891 244 R CB -1.431 28.909 30.300 0.065 0.000 0.822 244 R HN 0.532 nan 8.270 nan 0.000 0.433 245 H N -0.195 118.875 119.070 -0.001 0.000 3.157 245 H HA 0.173 4.729 4.556 0.000 0.000 0.260 245 H C -1.096 174.229 175.328 -0.005 0.000 1.232 245 H CA -0.665 55.381 56.048 -0.003 0.000 1.488 245 H CB -0.030 29.731 29.762 -0.002 0.000 1.548 245 H HN 0.366 nan 8.280 nan 0.000 0.487 246 C N 8.996 128.170 119.300 -0.210 0.000 2.717 246 C HA 0.351 4.812 4.460 0.000 0.000 0.306 246 C C -1.424 173.414 174.990 -0.253 0.000 1.225 246 C CA -1.930 56.974 59.018 -0.190 0.000 1.658 246 C CB -0.783 26.903 27.740 -0.090 0.000 1.714 246 C HN 0.716 nan 8.230 nan 0.000 0.463 247 P HA -0.177 nan 4.420 nan 0.000 0.217 247 P C 1.358 178.572 177.300 -0.144 0.000 1.148 247 P CA 1.467 64.398 63.100 -0.281 0.000 0.828 247 P CB 0.036 31.573 31.700 -0.271 0.000 0.783 248 E N -0.838 119.292 120.200 -0.117 0.000 2.512 248 E HA -0.029 4.321 4.350 0.000 0.000 0.195 248 E C 1.027 177.582 176.600 -0.075 0.000 1.083 248 E CA 0.537 56.891 56.400 -0.077 0.000 0.873 248 E CB -0.553 29.112 29.700 -0.058 0.000 0.897 248 E HN 0.357 nan 8.360 nan 0.000 0.514 249 L N 0.458 121.629 121.223 -0.086 0.000 3.573 249 L HA 0.330 4.671 4.340 0.000 0.000 0.335 249 L C 0.216 177.045 176.870 -0.069 0.000 1.321 249 L CA -0.437 54.359 54.840 -0.073 0.000 1.009 249 L CB 0.720 42.739 42.059 -0.067 0.000 1.417 249 L HN -0.014 nan 8.230 nan 0.000 0.619 250 A N 0.106 122.880 122.820 -0.076 0.000 2.492 250 A HA 0.253 4.574 4.320 0.000 0.000 0.236 250 A C 1.061 178.617 177.584 -0.047 0.000 1.078 250 A CA 1.311 53.312 52.037 -0.060 0.000 0.773 250 A CB 0.735 19.701 19.000 -0.058 0.000 1.023 250 A HN 0.561 nan 8.150 nan 0.000 0.504 251 E N -0.860 119.322 120.200 -0.029 0.000 3.834 251 E HA -0.236 4.114 4.350 0.000 0.000 0.170 251 E C 0.662 177.263 176.600 0.002 0.000 1.044 251 E CA 1.939 58.329 56.400 -0.017 0.000 2.612 251 E CB -1.420 28.255 29.700 -0.043 0.000 1.615 251 E HN 0.664 nan 8.360 nan 0.000 0.553 252 M N 0.833 120.426 119.600 -0.012 0.000 2.571 252 M HA 0.317 4.797 4.480 0.000 0.000 0.235 252 M C 1.105 177.395 176.300 -0.017 0.000 1.216 252 M CA 1.090 56.385 55.300 -0.008 0.000 0.979 252 M CB 0.267 32.855 32.600 -0.020 0.000 1.616 252 M HN 0.242 nan 8.290 nan 0.000 0.469 253 S N -0.474 115.215 115.700 -0.018 0.000 2.478 253 S HA 0.092 4.562 4.470 0.000 0.000 0.222 253 S C 1.843 176.440 174.600 -0.005 0.000 1.008 253 S CA 0.543 58.731 58.200 -0.021 0.000 0.928 253 S CB 0.086 63.265 63.200 -0.035 0.000 0.781 253 S HN 0.572 nan 8.310 nan 0.000 0.518 254 R N 0.428 120.931 120.500 0.005 0.000 2.189 254 R HA 0.042 4.382 4.340 0.000 0.000 0.223 254 R C 1.955 178.260 176.300 0.008 0.000 1.092 254 R CA 1.149 57.257 56.100 0.013 0.000 0.989 254 R CB -0.346 29.967 30.300 0.022 0.000 0.876 254 R HN 0.310 nan 8.270 nan 0.000 0.457 255 V N 0.942 120.857 119.914 0.002 0.000 2.515 255 V HA -0.207 3.913 4.120 0.000 0.000 0.250 255 V C 2.344 178.433 176.094 -0.007 0.000 1.058 255 V CA 2.119 64.417 62.300 -0.003 0.000 1.064 255 V CB -0.193 31.625 31.823 -0.009 0.000 0.675 255 V HN 0.431 nan 8.190 nan 0.000 0.461 256 S N -0.680 115.015 115.700 -0.008 0.000 2.461 256 S HA 0.037 4.507 4.470 0.000 0.000 0.228 256 S C 1.899 176.498 174.600 -0.001 0.000 1.005 256 S CA 0.818 59.012 58.200 -0.009 0.000 0.942 256 S CB -0.317 62.876 63.200 -0.011 0.000 0.776 256 S HN 0.524 nan 8.310 nan 0.000 0.514 257 I N 1.405 121.978 120.570 0.005 0.000 2.333 257 I HA -0.035 4.135 4.170 0.000 0.000 0.246 257 I C 2.950 179.071 176.117 0.005 0.000 1.106 257 I CA 0.755 62.062 61.300 0.012 0.000 1.411 257 I CB -0.202 37.811 38.000 0.020 0.000 1.082 257 I HN 0.257 nan 8.210 nan 0.000 0.420 258 R N 0.675 121.176 120.500 0.002 0.000 2.120 258 R HA -0.112 4.228 4.340 0.000 0.000 0.234 258 R C 2.231 178.523 176.300 -0.013 0.000 1.123 258 R CA 1.260 57.358 56.100 -0.003 0.000 0.975 258 R CB -0.245 30.054 30.300 -0.002 0.000 0.866 258 R HN 0.375 nan 8.270 nan 0.000 0.446 259 I N 0.788 121.346 120.570 -0.020 0.000 2.202 259 I HA -0.281 3.889 4.170 0.000 0.000 0.242 259 I C 2.314 178.407 176.117 -0.041 0.000 1.091 259 I CA 1.221 62.496 61.300 -0.042 0.000 1.368 259 I CB -0.303 37.669 38.000 -0.046 0.000 1.058 259 I HN 0.144 nan 8.210 nan 0.000 0.410 260 L N 0.437 121.649 121.223 -0.018 0.000 1.970 260 L HA -0.264 4.077 4.340 0.000 0.000 0.212 260 L C 2.326 179.196 176.870 0.001 0.000 1.071 260 L CA 1.576 56.413 54.840 -0.005 0.000 0.751 260 L CB -0.660 41.406 42.059 0.011 0.000 0.889 260 L HN 0.310 nan 8.230 nan 0.000 0.432 261 D N -0.247 120.156 120.400 0.004 0.000 2.084 261 D HA -0.154 4.486 4.640 0.000 0.000 0.199 261 D C 2.038 178.344 176.300 0.010 0.000 0.981 261 D CA 1.234 55.241 54.000 0.010 0.000 0.841 261 D CB -0.281 40.525 40.800 0.011 0.000 0.997 261 D HN 0.370 nan 8.370 nan 0.000 0.454 262 E N 0.051 120.252 120.200 0.002 0.000 2.204 262 E HA -0.052 4.298 4.350 0.000 0.000 0.195 262 E C 1.997 178.598 176.600 0.002 0.000 0.990 262 E CA 0.563 56.964 56.400 0.003 0.000 0.821 262 E CB 0.223 29.920 29.700 -0.005 0.000 0.750 262 E HN 0.277 nan 8.360 nan 0.000 0.477 263 L N -1.061 120.144 121.223 -0.030 0.000 2.694 263 L HA 0.059 4.399 4.340 0.000 0.000 0.228 263 L C 2.085 178.888 176.870 -0.112 0.000 1.048 263 L CA 0.077 54.866 54.840 -0.084 0.000 0.887 263 L CB 0.240 42.189 42.059 -0.183 0.000 1.265 263 L HN -0.057 nan 8.230 nan 0.000 0.492 264 V N 0.495 120.360 119.914 -0.082 0.000 2.379 264 V HA -0.210 3.910 4.120 0.000 0.000 0.245 264 V C 2.340 178.470 176.094 0.061 0.000 1.044 264 V CA 1.393 63.671 62.300 -0.038 0.000 1.036 264 V CB -0.034 31.774 31.823 -0.025 0.000 0.664 264 V HN 0.282 nan 8.190 nan 0.000 0.453 265 L N -0.131 121.123 121.223 0.051 0.000 1.970 265 L HA -0.142 4.199 4.340 0.000 0.000 0.212 265 L C 0.048 176.976 176.870 0.097 0.000 1.071 265 L CA 2.217 57.094 54.840 0.062 0.000 0.751 265 L CB -1.315 40.770 42.059 0.042 0.000 0.889 265 L HN 0.332 nan 8.230 nan 0.000 0.432 266 P HA -0.197 nan 4.420 nan 0.000 0.216 266 P C 1.390 178.813 177.300 0.205 0.000 1.150 266 P CA 1.490 64.680 63.100 0.149 0.000 0.837 266 P CB -0.037 31.765 31.700 0.170 0.000 0.786 267 F N -0.296 119.656 119.950 0.004 0.000 2.134 267 F HA -0.148 4.379 4.527 0.000 0.000 0.299 267 F C 2.429 178.222 175.800 -0.012 0.000 1.097 267 F CA 1.479 59.480 58.000 0.001 0.000 1.264 267 F CB -1.056 37.940 39.000 -0.007 0.000 1.001 267 F HN -0.026 nan 8.300 nan 0.000 0.479 268 Q N -0.353 119.544 119.800 0.162 0.000 2.049 268 Q HA -0.166 4.174 4.340 0.000 0.000 0.198 268 Q C 2.143 178.162 176.000 0.032 0.000 0.971 268 Q CA 1.600 57.442 55.803 0.066 0.000 0.833 268 Q CB -0.207 28.561 28.738 0.050 0.000 0.896 268 Q HN 0.453 nan 8.270 nan 0.000 0.434 269 E N 0.689 120.914 120.200 0.041 0.000 2.012 269 E HA -0.183 4.168 4.350 0.000 0.000 0.197 269 E C 1.927 178.532 176.600 0.008 0.000 1.007 269 E CA 1.030 57.443 56.400 0.023 0.000 0.816 269 E CB -0.155 29.563 29.700 0.030 0.000 0.762 269 E HN 0.272 nan 8.360 nan 0.000 0.451 270 L N 0.768 121.994 121.223 0.004 0.000 2.450 270 L HA -0.124 4.216 4.340 0.000 0.000 0.224 270 L C 0.244 177.091 176.870 -0.037 0.000 1.149 270 L CA 0.248 55.078 54.840 -0.018 0.000 0.816 270 L CB -0.278 41.758 42.059 -0.040 0.000 0.932 270 L HN 0.202 nan 8.230 nan 0.000 0.449 271 Q N 0.918 120.693 119.800 -0.041 0.000 2.448 271 Q HA -0.188 4.152 4.340 0.000 0.000 0.356 271 Q C -0.264 175.690 176.000 -0.077 0.000 1.430 271 Q CA 0.897 56.670 55.803 -0.050 0.000 1.011 271 Q CB -1.539 27.176 28.738 -0.038 0.000 1.203 271 Q HN 0.474 nan 8.270 nan 0.000 0.351 272 I N 2.089 122.562 120.570 -0.162 0.000 2.556 272 I HA -0.048 4.122 4.170 0.000 0.000 0.284 272 I C 1.205 177.258 176.117 -0.107 0.000 1.114 272 I CA -0.098 61.078 61.300 -0.206 0.000 1.418 272 I CB 0.482 38.159 38.000 -0.538 0.000 1.394 272 I HN 0.272 nan 8.210 nan 0.000 0.552 273 D N 3.650 124.033 120.400 -0.028 0.000 2.432 273 D HA 0.104 4.744 4.640 0.000 0.000 0.258 273 D C 0.295 176.608 176.300 0.022 0.000 1.146 273 D CA -0.584 53.422 54.000 0.010 0.000 1.015 273 D CB 0.675 41.521 40.800 0.077 0.000 1.107 273 D HN 0.376 nan 8.370 nan 0.000 0.529 274 D N -0.759 119.659 120.400 0.030 0.000 2.221 274 D HA -0.141 4.499 4.640 0.000 0.000 0.204 274 D C 1.299 177.647 176.300 0.079 0.000 0.982 274 D CA 0.860 54.903 54.000 0.073 0.000 0.857 274 D CB -0.018 40.811 40.800 0.048 0.000 0.934 274 D HN 0.292 nan 8.370 nan 0.000 0.475 275 N N 0.637 119.323 118.700 -0.024 0.000 2.051 275 N HA -0.110 4.630 4.740 0.000 0.000 0.192 275 N C 1.616 177.007 175.510 -0.199 0.000 1.049 275 N CA 0.889 53.825 53.050 -0.189 0.000 0.845 275 N CB -0.191 37.989 38.487 -0.510 0.000 1.031 275 N HN 0.309 nan 8.380 nan 0.000 0.425 276 E N -0.028 120.053 120.200 -0.197 0.000 2.065 276 E HA -0.266 4.084 4.350 0.000 0.000 0.201 276 E C 1.894 178.484 176.600 -0.017 0.000 1.016 276 E CA 1.455 57.797 56.400 -0.096 0.000 0.818 276 E CB -0.387 29.303 29.700 -0.017 0.000 0.749 276 E HN 0.407 nan 8.360 nan 0.000 0.453 277 Y N 1.238 121.486 120.300 -0.087 0.000 2.081 277 Y HA -0.313 4.237 4.550 0.000 0.000 0.280 277 Y C 2.308 178.222 175.900 0.024 0.000 1.163 277 Y CA 1.725 59.809 58.100 -0.027 0.000 1.135 277 Y CB -0.600 37.861 38.460 0.001 0.000 0.970 277 Y HN 0.024 nan 8.280 nan 0.000 0.498 278 A N -1.168 121.663 122.820 0.019 0.000 2.024 278 A HA -0.221 4.099 4.320 0.000 0.000 0.220 278 A C 2.333 179.932 177.584 0.025 0.000 1.164 278 A CA 1.772 53.821 52.037 0.021 0.000 0.643 278 A CB -1.540 17.530 19.000 0.117 0.000 0.806 278 A HN 0.664 nan 8.150 nan 0.000 0.451 279 C N -1.339 117.954 119.300 -0.012 0.000 2.500 279 C HA 0.099 4.559 4.460 0.000 0.000 0.279 279 C C 2.564 177.578 174.990 0.040 0.000 1.288 279 C CA 0.681 59.721 59.018 0.037 0.000 1.710 279 C CB -1.302 26.445 27.740 0.012 0.000 2.052 279 C HN 0.649 nan 8.230 nan 0.000 0.488 280 L N 0.949 122.149 121.223 -0.038 0.000 2.042 280 L HA -0.216 4.124 4.340 0.000 0.000 0.210 280 L C 2.693 179.506 176.870 -0.095 0.000 1.076 280 L CA 1.622 56.428 54.840 -0.057 0.000 0.749 280 L CB -0.653 41.361 42.059 -0.074 0.000 0.893 280 L HN 0.432 nan 8.230 nan 0.000 0.432 281 K N -0.029 120.246 120.400 -0.209 0.000 2.063 281 K HA -0.219 4.101 4.320 0.000 0.000 0.208 281 K C 2.022 178.693 176.600 0.119 0.000 1.048 281 K CA 1.533 57.678 56.287 -0.237 0.000 0.928 281 K CB -0.037 32.178 32.500 -0.475 0.000 0.713 281 K HN 0.320 nan 8.250 nan 0.000 0.442 282 A N 0.846 123.852 122.820 0.310 0.000 1.930 282 A HA -0.021 4.299 4.320 0.000 0.000 0.215 282 A C 1.997 179.866 177.584 0.474 0.000 1.176 282 A CA 0.812 53.170 52.037 0.534 0.000 0.632 282 A CB -0.347 18.989 19.000 0.559 0.000 0.819 282 A HN 0.280 nan 8.150 nan 0.000 0.445 283 I N -0.160 120.585 120.570 0.292 0.000 2.208 283 I HA -0.284 3.886 4.170 0.000 0.000 0.245 283 I C 2.270 178.468 176.117 0.134 0.000 1.097 283 I CA 1.390 62.820 61.300 0.216 0.000 1.363 283 I CB -0.359 37.709 38.000 0.113 0.000 1.051 283 I HN 0.306 nan 8.210 nan 0.000 0.413 284 I N -0.106 120.489 120.570 0.043 0.000 2.142 284 I HA -0.326 3.844 4.170 0.000 0.000 0.240 284 I C 2.492 178.601 176.117 -0.013 0.000 1.078 284 I CA 1.525 62.758 61.300 -0.110 0.000 1.343 284 I CB -0.450 37.389 38.000 -0.268 0.000 1.046 284 I HN 0.096 nan 8.210 nan 0.000 0.405 285 F N 1.676 121.663 119.950 0.063 0.000 2.043 285 F HA -0.212 4.315 4.527 0.000 0.000 0.297 285 F C 1.253 177.052 175.800 -0.003 0.000 1.121 285 F CA 1.251 59.324 58.000 0.121 0.000 1.199 285 F CB -0.517 38.532 39.000 0.081 0.000 0.968 285 F HN -0.149 nan 8.300 nan 0.000 0.478 286 F N 1.901 121.999 119.950 0.246 0.000 2.677 286 F HA 0.082 4.609 4.527 0.000 0.000 0.358 286 F C 0.453 176.276 175.800 0.038 0.000 1.266 286 F CA -0.351 57.711 58.000 0.103 0.000 1.262 286 F CB -1.204 37.902 39.000 0.178 0.000 1.684 286 F HN -0.088 nan 8.300 nan 0.000 0.671 287 D N 4.466 124.930 120.400 0.107 0.000 2.347 287 D HA 0.112 4.752 4.640 0.000 0.000 0.235 287 D C -1.567 174.800 176.300 0.112 0.000 1.149 287 D CA -2.167 51.888 54.000 0.092 0.000 0.850 287 D CB 1.779 42.643 40.800 0.106 0.000 1.061 287 D HN 0.130 nan 8.370 nan 0.000 0.487 288 P HA -0.062 nan 4.420 nan 0.000 0.228 288 P C 0.051 177.394 177.300 0.073 0.000 1.151 288 P CA 0.675 63.825 63.100 0.084 0.000 0.770 288 P CB 0.539 32.281 31.700 0.069 0.000 0.786 289 D N -0.337 120.113 120.400 0.083 0.000 2.368 289 D HA 0.181 4.821 4.640 0.000 0.000 0.218 289 D C 0.674 177.027 176.300 0.087 0.000 1.112 289 D CA -0.157 53.890 54.000 0.079 0.000 0.834 289 D CB 0.149 40.998 40.800 0.081 0.000 0.953 289 D HN 0.089 nan 8.370 nan 0.000 0.505 290 A N 1.399 124.275 122.820 0.093 0.000 2.548 290 A HA -0.027 4.293 4.320 0.000 0.000 0.247 290 A C 0.775 178.383 177.584 0.039 0.000 1.067 290 A CA -0.059 52.020 52.037 0.071 0.000 0.757 290 A CB 0.119 19.148 19.000 0.049 0.000 0.996 290 A HN 0.050 nan 8.150 nan 0.000 0.504 291 K N 2.114 122.528 120.400 0.023 0.000 2.530 291 K HA 0.159 4.479 4.320 0.000 0.000 0.280 291 K C 1.316 177.923 176.600 0.012 0.000 1.004 291 K CA 1.267 57.563 56.287 0.015 0.000 1.071 291 K CB -0.146 32.355 32.500 0.001 0.000 0.876 291 K HN 1.685 nan 8.250 nan 0.000 0.487 292 G N 3.319 112.127 108.800 0.014 0.000 2.175 292 G HA2 -0.298 3.662 3.960 0.000 0.000 0.265 292 G HA3 -0.298 3.662 3.960 0.000 0.000 0.265 292 G C 0.274 175.183 174.900 0.015 0.000 0.979 292 G CA 0.395 45.503 45.100 0.012 0.000 0.663 292 G HN 0.564 nan 8.290 nan 0.000 0.533 293 L N 0.563 121.799 121.223 0.021 0.000 2.503 293 L HA 0.246 4.586 4.340 0.000 0.000 0.287 293 L C 2.030 178.912 176.870 0.020 0.000 1.252 293 L CA 0.852 55.707 54.840 0.025 0.000 0.835 293 L CB 0.732 42.812 42.059 0.036 0.000 1.099 293 L HN 0.419 nan 8.230 nan 0.000 0.516 294 S N -1.250 114.460 115.700 0.018 0.000 2.540 294 S HA 0.068 4.538 4.470 0.000 0.000 0.218 294 S C 0.234 174.842 174.600 0.013 0.000 0.977 294 S CA 0.124 58.331 58.200 0.012 0.000 0.918 294 S CB 0.167 63.370 63.200 0.006 0.000 0.806 294 S HN 0.755 nan 8.310 nan 0.000 0.496 295 D N 0.570 120.982 120.400 0.020 0.000 3.449 295 D HA 0.352 4.993 4.640 0.000 0.000 0.262 295 D C -2.391 173.926 176.300 0.028 0.000 1.343 295 D CA -1.362 52.650 54.000 0.020 0.000 0.787 295 D CB 0.827 41.635 40.800 0.014 0.000 1.412 295 D HN -0.089 nan 8.370 nan 0.000 0.652 296 P HA -0.136 nan 4.420 nan 0.000 0.218 296 P C 1.523 178.844 177.300 0.035 0.000 1.152 296 P CA 1.846 64.969 63.100 0.039 0.000 0.857 296 P CB 0.264 31.984 31.700 0.034 0.000 0.787 297 G N 0.023 108.837 108.800 0.024 0.000 2.586 297 G HA2 -0.352 3.608 3.960 0.000 0.000 0.218 297 G HA3 -0.352 3.608 3.960 0.000 0.000 0.218 297 G C 1.602 176.509 174.900 0.011 0.000 1.216 297 G CA 1.451 46.560 45.100 0.016 0.000 0.786 297 G HN 0.280 nan 8.290 nan 0.000 0.583 298 K N -0.306 120.099 120.400 0.008 0.000 2.032 298 K HA -0.112 4.208 4.320 0.000 0.000 0.209 298 K C 2.543 179.137 176.600 -0.011 0.000 1.048 298 K CA 1.414 57.698 56.287 -0.006 0.000 0.927 298 K CB -0.280 32.218 32.500 -0.003 0.000 0.712 298 K HN 0.253 nan 8.250 nan 0.000 0.441 299 I N 1.973 122.563 120.570 0.034 0.000 2.163 299 I HA -0.300 3.870 4.170 0.000 0.000 0.243 299 I C 2.423 178.571 176.117 0.051 0.000 1.085 299 I CA 1.427 62.774 61.300 0.078 0.000 1.347 299 I CB -0.489 37.605 38.000 0.157 0.000 1.044 299 I HN 0.172 nan 8.210 nan 0.000 0.408 300 K N 0.982 121.410 120.400 0.046 0.000 2.032 300 K HA -0.175 4.145 4.320 0.000 0.000 0.209 300 K C 2.308 178.918 176.600 0.016 0.000 1.048 300 K CA 1.646 57.957 56.287 0.041 0.000 0.927 300 K CB -0.172 32.349 32.500 0.035 0.000 0.712 300 K HN 0.286 nan 8.250 nan 0.000 0.441 301 R N 0.181 120.677 120.500 -0.006 0.000 2.081 301 R HA -0.045 4.295 4.340 0.000 0.000 0.235 301 R C 2.598 178.863 176.300 -0.057 0.000 1.131 301 R CA 1.228 57.314 56.100 -0.023 0.000 0.960 301 R CB -0.359 29.924 30.300 -0.027 0.000 0.856 301 R HN 0.162 nan 8.270 nan 0.000 0.436 302 L N 0.308 121.458 121.223 -0.121 0.000 2.079 302 L HA -0.201 4.139 4.340 0.000 0.000 0.210 302 L C 2.779 179.536 176.870 -0.189 0.000 1.081 302 L CA 1.331 56.016 54.840 -0.258 0.000 0.752 302 L CB -0.281 41.433 42.059 -0.575 0.000 0.896 302 L HN 0.187 nan 8.230 nan 0.000 0.433 303 R N -0.886 119.583 120.500 -0.052 0.000 2.115 303 R HA -0.109 4.232 4.340 0.000 0.000 0.226 303 R C 2.353 178.693 176.300 0.067 0.000 1.100 303 R CA 1.327 57.474 56.100 0.078 0.000 0.980 303 R CB 0.025 30.409 30.300 0.141 0.000 0.875 303 R HN 0.188 nan 8.270 nan 0.000 0.445 304 S N 0.590 116.312 115.700 0.037 0.000 2.383 304 S HA -0.170 4.300 4.470 0.000 0.000 0.227 304 S C 1.602 176.224 174.600 0.037 0.000 1.026 304 S CA 1.270 59.497 58.200 0.045 0.000 0.981 304 S CB -0.138 63.079 63.200 0.029 0.000 0.818 304 S HN 0.328 nan 8.310 nan 0.000 0.472 305 Q N 1.626 121.430 119.800 0.005 0.000 1.975 305 Q HA -0.111 4.229 4.340 0.000 0.000 0.205 305 Q C 2.004 178.021 176.000 0.027 0.000 0.990 305 Q CA 2.243 58.046 55.803 -0.001 0.000 0.845 305 Q CB -0.871 27.845 28.738 -0.037 0.000 0.913 305 Q HN 0.329 nan 8.270 nan 0.000 0.420 306 V N 1.184 121.122 119.914 0.041 0.000 2.252 306 V HA -0.364 3.756 4.120 0.000 0.000 0.249 306 V C 2.519 178.684 176.094 0.118 0.000 1.056 306 V CA 2.488 64.840 62.300 0.088 0.000 1.022 306 V CB -1.390 30.521 31.823 0.147 0.000 0.641 306 V HN 0.691 nan 8.190 nan 0.000 0.445 307 Q N 0.365 120.251 119.800 0.144 0.000 2.181 307 Q HA -0.159 4.181 4.340 0.000 0.000 0.205 307 Q C 1.848 177.980 176.000 0.220 0.000 0.980 307 Q CA 2.537 58.476 55.803 0.225 0.000 0.862 307 Q CB -0.879 27.990 28.738 0.218 0.000 0.905 307 Q HN 0.415 nan 8.270 nan 0.000 0.429 308 V N 0.527 120.500 119.914 0.098 0.000 2.488 308 V HA -0.168 3.952 4.120 0.000 0.000 0.246 308 V C 2.232 178.307 176.094 -0.033 0.000 1.046 308 V CA 1.571 63.868 62.300 -0.003 0.000 1.053 308 V CB -0.453 31.369 31.823 -0.001 0.000 0.679 308 V HN 0.457 nan 8.190 nan 0.000 0.458 309 S N 0.412 116.125 115.700 0.022 0.000 2.356 309 S HA -0.155 4.315 4.470 0.000 0.000 0.223 309 S C 1.975 176.610 174.600 0.058 0.000 1.032 309 S CA 1.417 59.637 58.200 0.034 0.000 1.005 309 S CB -0.431 62.795 63.200 0.043 0.000 0.867 309 S HN 0.441 nan 8.310 nan 0.000 0.449 310 L N 2.055 123.326 121.223 0.080 0.000 1.989 310 L HA -0.170 4.170 4.340 0.000 0.000 0.211 310 L C 2.393 179.312 176.870 0.081 0.000 1.071 310 L CA 2.185 57.101 54.840 0.128 0.000 0.749 310 L CB -1.184 41.013 42.059 0.230 0.000 0.890 310 L HN 0.433 nan 8.230 nan 0.000 0.431 311 E N 0.389 120.464 120.200 -0.208 0.000 2.035 311 E HA -0.316 4.035 4.350 0.000 0.000 0.204 311 E C 1.580 178.009 176.600 -0.285 0.000 1.025 311 E CA 2.437 58.414 56.400 -0.705 0.000 0.835 311 E CB -0.133 28.889 29.700 -1.130 0.000 0.764 311 E HN 0.768 nan 8.360 nan 0.000 0.457 312 D N -0.871 119.434 120.400 -0.158 0.000 2.269 312 D HA -0.192 4.448 4.640 0.000 0.000 0.208 312 D C 1.849 178.137 176.300 -0.019 0.000 0.963 312 D CA 0.731 54.679 54.000 -0.086 0.000 0.864 312 D CB -0.620 40.141 40.800 -0.066 0.000 0.936 312 D HN 0.435 nan 8.370 nan 0.000 0.505 313 Y N 1.242 121.506 120.300 -0.061 0.000 2.352 313 Y HA -0.084 4.466 4.550 0.000 0.000 0.292 313 Y C 1.713 177.605 175.900 -0.013 0.000 1.136 313 Y CA 1.053 59.140 58.100 -0.021 0.000 1.227 313 Y CB 0.041 38.504 38.460 0.005 0.000 0.991 313 Y HN -0.115 nan 8.280 nan 0.000 0.545 314 I N 1.354 121.985 120.570 0.102 0.000 2.252 314 I HA -0.257 3.913 4.170 0.000 0.000 0.245 314 I C 1.251 177.338 176.117 -0.050 0.000 1.102 314 I CA 1.575 62.913 61.300 0.064 0.000 1.385 314 I CB -1.494 36.580 38.000 0.124 0.000 1.064 314 I HN 0.476 nan 8.210 nan 0.000 0.414 315 N N 0.042 118.696 118.700 -0.076 0.000 2.398 315 N HA -0.077 4.663 4.740 0.000 0.000 0.188 315 N C 0.872 176.313 175.510 -0.115 0.000 1.122 315 N CA 0.304 53.306 53.050 -0.080 0.000 0.866 315 N CB -0.278 38.168 38.487 -0.069 0.000 0.970 315 N HN 0.187 nan 8.380 nan 0.000 0.462 316 D N 0.659 120.957 120.400 -0.170 0.000 2.162 316 D HA -0.002 4.638 4.640 0.000 0.000 0.205 316 D C 0.169 176.348 176.300 -0.200 0.000 0.964 316 D CA 0.690 54.578 54.000 -0.187 0.000 0.847 316 D CB 0.017 40.681 40.800 -0.226 0.000 0.988 316 D HN 0.256 nan 8.370 nan 0.000 0.480 317 R N 1.402 121.759 120.500 -0.238 0.000 2.590 317 R HA 0.181 4.521 4.340 0.000 0.000 0.274 317 R C 1.344 177.545 176.300 -0.164 0.000 1.061 317 R CA 0.091 56.087 56.100 -0.172 0.000 1.081 317 R CB 0.360 30.601 30.300 -0.099 0.000 0.984 317 R HN 0.130 nan 8.270 nan 0.000 0.448 318 Q N 1.653 121.285 119.800 -0.281 0.000 1.723 318 Q HA -0.158 4.182 4.340 0.000 0.000 0.363 318 Q C -0.096 175.736 176.000 -0.281 0.000 0.987 318 Q CA 1.346 56.912 55.803 -0.396 0.000 0.896 318 Q CB -0.437 27.852 28.738 -0.749 0.000 0.941 318 Q HN 0.556 nan 8.270 nan 0.000 0.410 319 Y N 2.852 123.134 120.300 -0.031 0.000 3.070 319 Y HA -0.309 4.241 4.550 0.000 0.000 0.239 319 Y C 0.626 176.516 175.900 -0.017 0.000 0.906 319 Y CA 1.032 59.119 58.100 -0.021 0.000 0.786 319 Y CB -2.222 36.227 38.460 -0.018 0.000 0.961 319 Y HN 0.296 nan 8.280 nan 0.000 0.419 320 D N 0.282 120.710 120.400 0.046 0.000 3.819 320 D HA -0.311 4.329 4.640 0.000 0.000 0.273 320 D C 0.671 176.992 176.300 0.034 0.000 2.114 320 D CA 2.426 56.446 54.000 0.033 0.000 1.109 320 D CB -0.694 40.136 40.800 0.049 0.000 0.950 320 D HN 0.801 nan 8.370 nan 0.000 1.132 321 S N -2.265 113.458 115.700 0.037 0.000 4.702 321 S HA -0.096 4.374 4.470 0.000 0.000 0.037 321 S C 0.164 174.795 174.600 0.052 0.000 0.861 321 S CA 0.548 58.776 58.200 0.047 0.000 0.904 321 S CB -0.651 62.567 63.200 0.029 0.000 0.333 321 S HN 0.746 nan 8.310 nan 0.000 0.804 322 R N 2.030 122.555 120.500 0.040 0.000 2.446 322 R HA 0.446 4.787 4.340 0.000 0.000 0.325 322 R C 1.476 177.808 176.300 0.054 0.000 0.997 322 R CA 1.585 57.709 56.100 0.041 0.000 1.010 322 R CB -0.699 29.618 30.300 0.028 0.000 0.946 322 R HN 1.239 nan 8.270 nan 0.000 0.422 323 G N 3.695 112.539 108.800 0.075 0.000 2.148 323 G HA2 -0.355 3.605 3.960 0.000 0.000 0.254 323 G HA3 -0.355 3.605 3.960 0.000 0.000 0.254 323 G C 0.760 175.711 174.900 0.084 0.000 0.981 323 G CA 0.527 45.674 45.100 0.078 0.000 0.670 323 G HN 0.667 nan 8.290 nan 0.000 0.528 324 R N -0.245 120.318 120.500 0.105 0.000 2.073 324 R HA 0.191 4.531 4.340 0.000 0.000 0.229 324 R C 2.158 178.544 176.300 0.144 0.000 1.120 324 R CA 2.074 58.236 56.100 0.103 0.000 0.967 324 R CB -0.559 29.805 30.300 0.106 0.000 0.862 324 R HN 0.551 nan 8.270 nan 0.000 0.436 325 F N -0.083 119.882 119.950 0.025 0.000 2.134 325 F HA -0.021 4.506 4.527 0.000 0.000 0.299 325 F C 1.910 177.722 175.800 0.020 0.000 1.097 325 F CA 1.821 59.837 58.000 0.027 0.000 1.264 325 F CB -0.482 38.537 39.000 0.032 0.000 1.001 325 F HN 0.163 nan 8.300 nan 0.000 0.479 326 G N -0.735 108.055 108.800 -0.017 0.000 2.403 326 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 326 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 326 G C 1.339 176.170 174.900 -0.114 0.000 1.154 326 G CA 0.774 45.789 45.100 -0.142 0.000 0.784 326 G HN 0.356 nan 8.290 nan 0.000 0.538 327 E N 0.221 120.396 120.200 -0.042 0.000 2.110 327 E HA 0.013 4.363 4.350 0.000 0.000 0.193 327 E C 2.549 179.121 176.600 -0.046 0.000 0.988 327 E CA 0.483 56.867 56.400 -0.026 0.000 0.804 327 E CB -0.263 29.440 29.700 0.005 0.000 0.745 327 E HN 0.422 nan 8.360 nan 0.000 0.458 328 L N -0.197 120.985 121.223 -0.069 0.000 2.005 328 L HA -0.160 4.180 4.340 0.000 0.000 0.207 328 L C 2.359 179.161 176.870 -0.112 0.000 1.072 328 L CA 1.017 55.812 54.840 -0.077 0.000 0.744 328 L CB -0.477 41.542 42.059 -0.066 0.000 0.895 328 L HN 0.228 nan 8.230 nan 0.000 0.433 329 L N -0.344 120.741 121.223 -0.229 0.000 2.191 329 L HA -0.220 4.121 4.340 0.000 0.000 0.212 329 L C 2.236 179.030 176.870 -0.127 0.000 1.103 329 L CA 0.900 55.609 54.840 -0.218 0.000 0.769 329 L CB -0.441 41.409 42.059 -0.348 0.000 0.908 329 L HN 0.334 nan 8.230 nan 0.000 0.438 330 L N -0.155 121.007 121.223 -0.102 0.000 2.700 330 L HA -0.115 4.225 4.340 0.000 0.000 0.240 330 L C 1.924 178.775 176.870 -0.032 0.000 1.162 330 L CA 0.343 55.146 54.840 -0.061 0.000 0.874 330 L CB -0.140 41.891 42.059 -0.046 0.000 1.001 330 L HN 0.354 nan 8.230 nan 0.000 0.447 331 L N -1.502 119.710 121.223 -0.018 0.000 2.408 331 L HA -0.014 4.326 4.340 0.000 0.000 0.215 331 L C 2.208 179.076 176.870 -0.004 0.000 1.081 331 L CA 0.107 54.959 54.840 0.020 0.000 0.840 331 L CB -0.077 42.040 42.059 0.098 0.000 1.002 331 L HN 0.225 nan 8.230 nan 0.000 0.468 332 L N 0.442 121.646 121.223 -0.031 0.000 2.081 332 L HA -0.185 4.155 4.340 0.000 0.000 0.212 332 L C -0.292 176.543 176.870 -0.058 0.000 1.080 332 L CA 1.618 56.428 54.840 -0.051 0.000 0.754 332 L CB -1.935 40.080 42.059 -0.073 0.000 0.893 332 L HN 0.261 nan 8.230 nan 0.000 0.433 333 P HA -0.061 nan 4.420 nan 0.000 0.220 333 P C 1.639 178.895 177.300 -0.074 0.000 1.152 333 P CA 1.111 64.162 63.100 -0.081 0.000 0.812 333 P CB 0.041 31.694 31.700 -0.078 0.000 0.792 334 T N -0.009 114.517 114.554 -0.047 0.000 2.821 334 T HA -0.108 4.242 4.350 0.000 0.000 0.267 334 T C 1.639 176.321 174.700 -0.030 0.000 1.046 334 T CA 0.870 62.949 62.100 -0.035 0.000 1.139 334 T CB -0.813 68.046 68.868 -0.016 0.000 0.871 334 T HN -0.005 nan 8.240 nan 0.000 0.454 335 L N 1.250 122.456 121.223 -0.028 0.000 2.005 335 L HA -0.019 4.321 4.340 0.000 0.000 0.207 335 L C 2.550 179.423 176.870 0.005 0.000 1.072 335 L CA 1.838 56.665 54.840 -0.021 0.000 0.744 335 L CB -0.823 41.217 42.059 -0.031 0.000 0.895 335 L HN 0.197 nan 8.230 nan 0.000 0.433 336 Q N -1.238 118.556 119.800 -0.010 0.000 2.135 336 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 336 Q C 2.357 178.332 176.000 -0.040 0.000 0.981 336 Q CA 2.051 57.857 55.803 0.005 0.000 0.856 336 Q CB -0.155 28.523 28.738 -0.100 0.000 0.902 336 Q HN 0.645 nan 8.270 nan 0.000 0.425 337 S N -0.100 115.548 115.700 -0.087 0.000 2.355 337 S HA -0.071 4.399 4.470 0.000 0.000 0.222 337 S C 1.879 176.495 174.600 0.027 0.000 1.031 337 S CA 0.913 59.069 58.200 -0.072 0.000 0.993 337 S CB -0.223 62.930 63.200 -0.079 0.000 0.859 337 S HN 0.464 nan 8.310 nan 0.000 0.453 338 I N 1.039 121.622 120.570 0.021 0.000 2.493 338 I HA -0.115 4.055 4.170 0.000 0.000 0.254 338 I C 2.424 178.578 176.117 0.062 0.000 1.160 338 I CA 1.158 62.475 61.300 0.028 0.000 1.445 338 I CB -0.723 37.277 38.000 0.001 0.000 1.086 338 I HN 0.340 nan 8.210 nan 0.000 0.433 339 T N -0.226 114.395 114.554 0.111 0.000 2.732 339 T HA -0.151 4.199 4.350 0.000 0.000 0.261 339 T C 1.416 176.225 174.700 0.182 0.000 1.040 339 T CA 1.266 63.447 62.100 0.135 0.000 1.145 339 T CB -0.300 68.675 68.868 0.180 0.000 0.866 339 T HN 0.307 nan 8.240 nan 0.000 0.427 340 W N 2.001 123.272 121.300 -0.047 0.000 2.338 340 W HA -0.086 4.574 4.660 0.000 0.000 0.304 340 W C 2.620 179.085 176.519 -0.089 0.000 1.212 340 W CA 0.725 58.032 57.345 -0.063 0.000 1.264 340 W CB -0.968 28.462 29.460 -0.051 0.000 1.142 340 W HN 0.377 nan 8.180 nan 0.000 0.512 341 Q N 0.088 119.984 119.800 0.161 0.000 1.975 341 Q HA -0.301 4.039 4.340 0.000 0.000 0.205 341 Q C 2.334 178.314 176.000 -0.035 0.000 0.990 341 Q CA 2.581 58.406 55.803 0.036 0.000 0.845 341 Q CB -0.626 28.129 28.738 0.030 0.000 0.913 341 Q HN 0.331 nan 8.270 nan 0.000 0.420 342 M N 0.244 119.837 119.600 -0.013 0.000 2.163 342 M HA -0.260 4.221 4.480 0.000 0.000 0.258 342 M C 1.935 178.184 176.300 -0.085 0.000 1.071 342 M CA 1.974 57.249 55.300 -0.042 0.000 1.093 342 M CB -0.382 32.205 32.600 -0.022 0.000 1.285 342 M HN 0.397 nan 8.290 nan 0.000 0.420 343 I N 0.302 120.818 120.570 -0.090 0.000 2.053 343 I HA -0.387 3.783 4.170 0.000 0.000 0.227 343 I C 2.572 178.573 176.117 -0.194 0.000 1.017 343 I CA 2.188 63.397 61.300 -0.153 0.000 1.315 343 I CB -0.880 36.977 38.000 -0.237 0.000 1.036 343 I HN 0.528 nan 8.210 nan 0.000 0.386 344 E N 0.629 120.696 120.200 -0.221 0.000 2.352 344 E HA -0.338 4.012 4.350 0.000 0.000 0.203 344 E C 1.955 178.240 176.600 -0.525 0.000 1.024 344 E CA 1.777 58.002 56.400 -0.293 0.000 0.842 344 E CB -0.119 29.461 29.700 -0.199 0.000 0.753 344 E HN 0.567 nan 8.360 nan 0.000 0.508 345 Q N -0.236 119.306 119.800 -0.431 0.000 2.269 345 Q HA 0.009 4.349 4.340 0.000 0.000 0.201 345 Q C 2.253 178.106 176.000 -0.244 0.000 0.946 345 Q CA 0.417 55.900 55.803 -0.534 0.000 0.877 345 Q CB 0.125 28.744 28.738 -0.198 0.000 0.963 345 Q HN 0.339 nan 8.270 nan 0.000 0.472 346 I N 0.581 121.057 120.570 -0.156 0.000 2.163 346 I HA -0.282 3.888 4.170 0.000 0.000 0.240 346 I C 2.147 178.251 176.117 -0.022 0.000 1.081 346 I CA 1.153 62.417 61.300 -0.059 0.000 1.353 346 I CB -0.200 37.759 38.000 -0.067 0.000 1.054 346 I HN 0.306 nan 8.210 nan 0.000 0.407 347 Q N 0.028 119.776 119.800 -0.086 0.000 2.458 347 Q HA -0.233 4.107 4.340 0.000 0.000 0.215 347 Q C 2.009 178.081 176.000 0.120 0.000 0.989 347 Q CA 1.530 57.316 55.803 -0.028 0.000 0.895 347 Q CB -0.158 28.524 28.738 -0.093 0.000 0.934 347 Q HN 0.557 nan 8.270 nan 0.000 0.475 348 F N 0.009 119.962 119.950 0.006 0.000 2.037 348 F HA -0.205 4.322 4.527 0.000 0.000 0.291 348 F C 2.235 178.074 175.800 0.065 0.000 1.137 348 F CA 0.471 58.484 58.000 0.023 0.000 1.178 348 F CB -0.071 38.917 39.000 -0.019 0.000 0.995 348 F HN 0.027 nan 8.300 nan 0.000 0.472 349 I N 0.326 121.037 120.570 0.234 0.000 2.208 349 I HA -0.339 3.831 4.170 0.000 0.000 0.245 349 I C 2.183 178.450 176.117 0.250 0.000 1.097 349 I CA 1.549 62.938 61.300 0.148 0.000 1.363 349 I CB -0.581 37.426 38.000 0.012 0.000 1.051 349 I HN 0.183 nan 8.210 nan 0.000 0.413 350 K N 0.665 121.159 120.400 0.157 0.000 2.097 350 K HA -0.098 4.222 4.320 0.000 0.000 0.206 350 K C 2.085 178.762 176.600 0.129 0.000 1.049 350 K CA 1.161 57.519 56.287 0.119 0.000 0.933 350 K CB -0.081 32.456 32.500 0.061 0.000 0.717 350 K HN 0.312 nan 8.250 nan 0.000 0.442 351 L N 0.165 121.480 121.223 0.153 0.000 2.395 351 L HA -0.067 4.273 4.340 0.000 0.000 0.218 351 L C 2.091 179.052 176.870 0.151 0.000 1.130 351 L CA 0.315 55.233 54.840 0.130 0.000 0.826 351 L CB -0.099 42.043 42.059 0.139 0.000 0.941 351 L HN 0.158 nan 8.230 nan 0.000 0.451 352 F N 0.159 120.131 119.950 0.036 0.000 2.118 352 F HA 0.060 4.587 4.527 0.000 0.000 0.293 352 F C 2.132 177.932 175.800 -0.000 0.000 1.102 352 F CA 1.410 59.414 58.000 0.007 0.000 1.247 352 F CB -0.737 38.261 39.000 -0.002 0.000 1.017 352 F HN -0.098 nan 8.300 nan 0.000 0.475 353 G N 0.841 109.683 108.800 0.070 0.000 2.443 353 G HA2 -0.155 3.806 3.960 0.000 0.000 0.219 353 G HA3 -0.155 3.806 3.960 0.000 0.000 0.219 353 G C 1.469 176.288 174.900 -0.134 0.000 1.131 353 G CA 0.639 45.658 45.100 -0.135 0.000 0.775 353 G HN 0.335 nan 8.290 nan 0.000 0.547 354 M N 0.867 120.434 119.600 -0.055 0.000 2.629 354 M HA 0.089 4.569 4.480 0.000 0.000 0.257 354 M C 2.271 178.526 176.300 -0.075 0.000 1.071 354 M CA 0.989 56.261 55.300 -0.046 0.000 1.077 354 M CB -0.251 32.344 32.600 -0.008 0.000 1.423 354 M HN 0.353 nan 8.290 nan 0.000 0.508 355 A N -0.819 121.924 122.820 -0.128 0.000 2.390 355 A HA 0.114 4.434 4.320 0.000 0.000 0.225 355 A C 1.895 179.390 177.584 -0.147 0.000 1.232 355 A CA -0.132 51.835 52.037 -0.117 0.000 0.964 355 A CB 0.179 19.118 19.000 -0.102 0.000 1.064 355 A HN 0.324 nan 8.150 nan 0.000 0.525 356 K N 0.047 120.314 120.400 -0.221 0.000 2.288 356 K HA 0.145 4.465 4.320 0.000 0.000 0.201 356 K C 1.078 177.602 176.600 -0.127 0.000 1.048 356 K CA 1.098 57.259 56.287 -0.210 0.000 0.956 356 K CB -0.067 32.250 32.500 -0.304 0.000 0.746 356 K HN 0.485 nan 8.250 nan 0.000 0.461 357 I N 0.459 120.963 120.570 -0.109 0.000 3.645 357 I HA -0.096 4.074 4.170 0.000 0.000 0.300 357 I C 1.653 177.736 176.117 -0.056 0.000 1.260 357 I CA 0.543 61.802 61.300 -0.069 0.000 1.365 357 I CB 0.158 38.125 38.000 -0.054 0.000 1.077 357 I HN 0.076 nan 8.210 nan 0.000 0.439 358 D N 0.809 121.171 120.400 -0.064 0.000 2.305 358 D HA -0.113 4.527 4.640 0.000 0.000 0.206 358 D C 1.696 177.968 176.300 -0.048 0.000 0.974 358 D CA 1.188 55.159 54.000 -0.048 0.000 0.871 358 D CB 0.183 40.955 40.800 -0.047 0.000 0.947 358 D HN 0.100 nan 8.370 nan 0.000 0.516 359 N N -0.754 117.909 118.700 -0.062 0.000 2.132 359 N HA 0.001 4.741 4.740 0.000 0.000 0.187 359 N C 1.455 176.937 175.510 -0.046 0.000 1.038 359 N CA 0.473 53.489 53.050 -0.056 0.000 0.846 359 N CB -0.123 38.322 38.487 -0.071 0.000 1.012 359 N HN 0.022 nan 8.380 nan 0.000 0.429 360 L N 0.909 122.102 121.223 -0.050 0.000 2.263 360 L HA -0.095 4.245 4.340 0.000 0.000 0.216 360 L C 1.667 178.519 176.870 -0.030 0.000 1.111 360 L CA 1.145 55.962 54.840 -0.038 0.000 0.773 360 L CB -0.331 41.705 42.059 -0.039 0.000 0.906 360 L HN 0.302 nan 8.230 nan 0.000 0.439 361 L N -1.887 119.318 121.223 -0.031 0.000 1.988 361 L HA -0.235 4.105 4.340 0.000 0.000 0.207 361 L C 2.496 179.353 176.870 -0.022 0.000 1.071 361 L CA 1.173 55.998 54.840 -0.025 0.000 0.744 361 L CB -0.437 41.607 42.059 -0.025 0.000 0.893 361 L HN 0.202 nan 8.230 nan 0.000 0.433 362 Q N -0.222 119.564 119.800 -0.024 0.000 2.167 362 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 362 Q C 2.001 177.990 176.000 -0.019 0.000 0.970 362 Q CA 1.172 56.963 55.803 -0.020 0.000 0.855 362 Q CB -0.042 28.683 28.738 -0.021 0.000 0.911 362 Q HN 0.406 nan 8.270 nan 0.000 0.438 363 E N 0.080 120.266 120.200 -0.022 0.000 2.017 363 E HA -0.188 4.162 4.350 0.000 0.000 0.193 363 E C 1.877 178.467 176.600 -0.017 0.000 0.997 363 E CA 1.605 57.993 56.400 -0.020 0.000 0.804 363 E CB -0.169 29.517 29.700 -0.023 0.000 0.757 363 E HN 0.521 nan 8.360 nan 0.000 0.448 364 M N -0.124 119.466 119.600 -0.017 0.000 2.419 364 M HA 0.010 4.490 4.480 0.000 0.000 0.264 364 M C 1.963 178.255 176.300 -0.012 0.000 1.082 364 M CA 1.162 56.454 55.300 -0.014 0.000 1.119 364 M CB -0.032 32.560 32.600 -0.014 0.000 1.398 364 M HN 0.069 nan 8.290 nan 0.000 0.453 365 L N 1.313 122.528 121.223 -0.013 0.000 2.023 365 L HA -0.033 4.307 4.340 0.000 0.000 0.205 365 L C 2.141 179.005 176.870 -0.011 0.000 1.073 365 L CA 1.100 55.932 54.840 -0.012 0.000 0.745 365 L CB -0.209 41.843 42.059 -0.013 0.000 0.900 365 L HN 0.368 nan 8.230 nan 0.000 0.435 366 L N -0.019 121.198 121.223 -0.011 0.000 2.700 366 L HA 0.101 4.441 4.340 0.000 0.000 0.240 366 L C 0.793 177.658 176.870 -0.009 0.000 1.162 366 L CA 0.378 55.212 54.840 -0.010 0.000 0.874 366 L CB -1.238 40.814 42.059 -0.011 0.000 1.001 366 L HN 0.489 nan 8.230 nan 0.000 0.447 367 G N 0.000 108.794 108.800 -0.009 0.000 5.446 367 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 367 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 367 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 367 G HN 0.000 nan 8.290 nan 0.000 0.925