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 1mhp_1_A DATA FIRST_RESID 145 DATA SEQUENCE TQLDIVIVLD GSNSIYPWES VIAFLNDLLK RMDIGPKQTQ VGIVQYGENV DATA SEQUENCE THEFNLNKYS STEEVLVAAN KIVQRGGRQT MTALGIDTAR KEAFTEARGA DATA SEQUENCE RRGVKKVMVI VTDGESHDNY RLKQVIQDCE DENIQRFSIA ILGXXXXXXX DATA SEQUENCE XTEKFVEEIK SIASEPTEKH FFNVSDELAL VTIVKALGER IF 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 145 T HA 0.000 nan 4.350 nan 0.000 0.228 145 T C 0.000 174.755 174.700 0.092 0.000 1.109 145 T CA 0.000 62.146 62.100 0.077 0.000 1.349 145 T CB 0.000 68.899 68.868 0.052 0.000 0.612 146 Q N 2.271 122.126 119.800 0.092 0.000 2.372 146 Q HA 0.720 5.060 4.340 -0.000 0.000 0.259 146 Q C -1.612 174.454 176.000 0.110 0.000 0.993 146 Q CA -0.925 54.932 55.803 0.089 0.000 0.854 146 Q CB 1.350 30.131 28.738 0.071 0.000 1.231 146 Q HN 0.445 nan 8.270 nan 0.000 0.462 147 L N 1.715 123.008 121.223 0.117 0.000 2.370 147 L HA 0.483 4.823 4.340 -0.000 0.000 0.266 147 L C -0.822 176.134 176.870 0.144 0.000 1.002 147 L CA -0.643 54.278 54.840 0.134 0.000 0.818 147 L CB 1.986 44.124 42.059 0.133 0.000 1.325 147 L HN 0.538 nan 8.230 nan 0.000 0.418 148 D N 2.372 122.891 120.400 0.197 0.000 2.454 148 D HA 0.497 5.137 4.640 -0.000 0.000 0.225 148 D C -0.444 176.042 176.300 0.310 0.000 1.081 148 D CA 0.103 54.247 54.000 0.240 0.000 0.864 148 D CB 0.812 41.807 40.800 0.325 0.000 1.040 148 D HN 0.284 nan 8.370 nan 0.000 0.517 149 I N 1.842 122.522 120.570 0.184 0.000 2.336 149 I HA 0.301 4.471 4.170 -0.000 0.000 0.292 149 I C -0.123 176.031 176.117 0.063 0.000 0.991 149 I CA -0.926 60.476 61.300 0.171 0.000 1.227 149 I CB 1.656 39.715 38.000 0.099 0.000 1.366 149 I HN -0.113 nan 8.210 nan 0.000 0.466 150 V N 7.497 127.441 119.914 0.050 0.000 2.448 150 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 150 V C 0.056 176.166 176.094 0.025 0.000 1.025 150 V CA -0.497 61.736 62.300 -0.112 0.000 0.859 150 V CB 1.924 33.491 31.823 -0.426 0.000 0.988 150 V HN 0.481 nan 8.190 nan 0.000 0.431 151 I N 4.977 125.542 120.570 -0.008 0.000 2.336 151 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 151 I C -0.412 175.737 176.117 0.052 0.000 0.991 151 I CA -0.720 60.608 61.300 0.048 0.000 1.227 151 I CB 1.844 39.865 38.000 0.034 0.000 1.366 151 I HN 0.272 nan 8.210 nan 0.000 0.466 152 V N 7.391 127.379 119.914 0.123 0.000 2.277 152 V HA 0.250 4.370 4.120 -0.000 0.000 0.269 152 V C -0.056 176.187 176.094 0.249 0.000 1.036 152 V CA -0.555 61.850 62.300 0.176 0.000 0.821 152 V CB 0.809 32.740 31.823 0.181 0.000 1.052 152 V HN 0.374 nan 8.190 nan 0.000 0.462 153 L N 3.848 125.190 121.223 0.198 0.000 2.305 153 L HA 0.461 4.801 4.340 -0.000 0.000 0.281 153 L C 0.278 177.144 176.870 -0.007 0.000 1.085 153 L CA 0.101 55.031 54.840 0.149 0.000 0.813 153 L CB 1.097 43.250 42.059 0.156 0.000 1.157 153 L HN 0.569 nan 8.230 nan 0.000 0.436 154 D N 2.013 122.340 120.400 -0.123 0.000 2.317 154 D HA 0.360 5.000 4.640 -0.000 0.000 0.252 154 D C 0.682 176.888 176.300 -0.156 0.000 1.174 154 D CA 0.005 53.673 54.000 -0.554 0.000 0.866 154 D CB 1.530 42.187 40.800 -0.238 0.000 1.127 154 D HN 0.652 nan 8.370 nan 0.000 0.467 155 G N 2.107 110.738 108.800 -0.282 0.000 3.735 155 G HA2 0.101 4.061 3.960 -0.000 0.000 0.283 155 G HA3 0.101 4.061 3.960 -0.000 0.000 0.283 155 G C 0.451 175.209 174.900 -0.237 0.000 1.007 155 G CA 0.023 44.991 45.100 -0.220 0.000 0.821 155 G HN 0.528 nan 8.290 nan 0.000 0.505 156 S N -0.442 115.148 115.700 -0.184 0.000 2.572 156 S HA 0.029 4.499 4.470 -0.000 0.000 0.267 156 S C 1.261 175.824 174.600 -0.062 0.000 1.361 156 S CA 0.322 58.462 58.200 -0.100 0.000 1.009 156 S CB 0.779 63.959 63.200 -0.033 0.000 0.888 156 S HN 0.363 nan 8.310 nan 0.000 0.553 157 N N 1.391 120.067 118.700 -0.041 0.000 2.091 157 N HA -0.223 4.517 4.740 -0.000 0.000 0.193 157 N C 2.123 177.638 175.510 0.008 0.000 1.021 157 N CA 1.629 54.664 53.050 -0.025 0.000 0.862 157 N CB -0.403 38.070 38.487 -0.022 0.000 1.018 157 N HN 0.846 nan 8.380 nan 0.000 0.429 158 S N 0.959 116.667 115.700 0.014 0.000 2.383 158 S HA -0.097 4.373 4.470 -0.000 0.000 0.229 158 S C 1.005 175.650 174.600 0.075 0.000 1.030 158 S CA 0.493 58.708 58.200 0.025 0.000 1.002 158 S CB -0.420 62.784 63.200 0.006 0.000 0.829 158 S HN 0.139 nan 8.310 nan 0.000 0.467 159 I N 2.495 123.117 120.570 0.087 0.000 2.821 159 I HA 0.151 4.321 4.170 -0.000 0.000 0.294 159 I C -0.228 176.042 176.117 0.255 0.000 1.210 159 I CA 0.830 62.223 61.300 0.154 0.000 1.430 159 I CB -1.108 37.002 38.000 0.184 0.000 1.356 159 I HN 0.498 nan 8.210 nan 0.000 0.563 160 Y N 8.459 128.812 120.300 0.089 0.000 2.393 160 Y HA 0.360 4.910 4.550 -0.000 0.000 0.320 160 Y C -2.782 173.158 175.900 0.066 0.000 1.241 160 Y CA -1.294 56.859 58.100 0.087 0.000 1.122 160 Y CB 2.068 40.557 38.460 0.048 0.000 1.322 160 Y HN 0.412 nan 8.280 nan 0.000 0.441 161 P HA 0.055 nan 4.420 nan 0.000 0.292 161 P C 0.525 177.756 177.300 -0.114 0.000 1.283 161 P CA -0.303 62.411 63.100 -0.643 0.000 0.835 161 P CB 1.467 32.711 31.700 -0.759 0.000 1.017 162 W N 3.979 125.142 121.300 -0.228 0.000 2.321 162 W HA -0.252 4.408 4.660 0.000 0.000 0.306 162 W C 1.668 178.134 176.519 -0.088 0.000 1.217 162 W CA 2.057 59.337 57.345 -0.110 0.000 1.257 162 W CB 0.074 29.491 29.460 -0.073 0.000 1.145 162 W HN 0.582 nan 8.180 nan 0.000 0.509 163 E N -0.037 120.135 120.200 -0.048 0.000 2.130 163 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 163 E C 1.936 178.436 176.600 -0.167 0.000 0.998 163 E CA 2.110 58.434 56.400 -0.128 0.000 0.806 163 E CB -0.920 28.736 29.700 -0.073 0.000 0.738 163 E HN -0.004 nan 8.360 nan 0.000 0.459 164 S N 0.426 116.040 115.700 -0.144 0.000 2.368 164 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 164 S C 2.097 176.617 174.600 -0.132 0.000 1.029 164 S CA 1.066 59.200 58.200 -0.110 0.000 0.988 164 S CB -0.185 62.966 63.200 -0.081 0.000 0.838 164 S HN 0.182 nan 8.310 nan 0.000 0.462 165 V N 2.229 121.999 119.914 -0.240 0.000 2.332 165 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 165 V C 2.021 177.935 176.094 -0.301 0.000 1.055 165 V CA 1.560 63.669 62.300 -0.317 0.000 1.038 165 V CB -0.630 30.837 31.823 -0.594 0.000 0.651 165 V HN 0.469 nan 8.190 nan 0.000 0.450 166 I N 0.185 120.473 120.570 -0.471 0.000 2.353 166 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 166 I C 2.630 178.644 176.117 -0.173 0.000 1.119 166 I CA 1.232 62.320 61.300 -0.353 0.000 1.417 166 I CB -0.583 37.184 38.000 -0.389 0.000 1.078 166 I HN 0.284 nan 8.210 nan 0.000 0.421 167 A N 0.983 123.724 122.820 -0.131 0.000 1.933 167 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 167 A C 2.250 179.794 177.584 -0.066 0.000 1.175 167 A CA 1.412 53.398 52.037 -0.085 0.000 0.628 167 A CB -0.979 17.983 19.000 -0.062 0.000 0.814 167 A HN 0.495 nan 8.150 nan 0.000 0.444 168 F N 0.568 120.419 119.950 -0.165 0.000 2.126 168 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 168 F C 1.881 177.594 175.800 -0.144 0.000 1.096 168 F CA 1.791 59.701 58.000 -0.150 0.000 1.255 168 F CB -0.189 38.716 39.000 -0.158 0.000 0.997 168 F HN 0.148 nan 8.300 nan 0.000 0.479 169 L N 0.318 121.413 121.223 -0.213 0.000 2.017 169 L HA -0.270 4.070 4.340 -0.000 0.000 0.208 169 L C 2.560 179.269 176.870 -0.268 0.000 1.073 169 L CA 1.678 56.353 54.840 -0.276 0.000 0.745 169 L CB -1.042 40.952 42.059 -0.108 0.000 0.894 169 L HN 0.334 nan 8.230 nan 0.000 0.432 170 N N 0.523 119.109 118.700 -0.189 0.000 2.007 170 N HA -0.260 4.480 4.740 -0.000 0.000 0.197 170 N C 1.405 176.804 175.510 -0.185 0.000 1.050 170 N CA 2.481 55.439 53.050 -0.154 0.000 0.856 170 N CB -0.146 38.270 38.487 -0.119 0.000 1.050 170 N HN 0.258 nan 8.380 nan 0.000 0.423 171 D N 0.995 121.271 120.400 -0.206 0.000 2.133 171 D HA -0.155 4.485 4.640 -0.000 0.000 0.192 171 D C 1.958 178.101 176.300 -0.261 0.000 1.001 171 D CA 0.627 54.502 54.000 -0.208 0.000 0.844 171 D CB -0.293 40.387 40.800 -0.199 0.000 0.944 171 D HN 0.250 nan 8.370 nan 0.000 0.447 172 L N 0.047 121.026 121.223 -0.406 0.000 1.988 172 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 172 L C 1.988 178.706 176.870 -0.253 0.000 1.071 172 L CA 1.000 55.592 54.840 -0.414 0.000 0.744 172 L CB -0.221 41.438 42.059 -0.668 0.000 0.893 172 L HN 0.133 nan 8.230 nan 0.000 0.433 173 L N 0.659 121.753 121.223 -0.215 0.000 2.046 173 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 173 L C 2.659 179.468 176.870 -0.101 0.000 1.077 173 L CA 2.105 56.871 54.840 -0.124 0.000 0.747 173 L CB -1.469 40.541 42.059 -0.082 0.000 0.896 173 L HN 0.464 nan 8.230 nan 0.000 0.432 174 K N 0.078 120.411 120.400 -0.112 0.000 2.211 174 K HA -0.185 4.135 4.320 -0.000 0.000 0.204 174 K C 1.868 178.423 176.600 -0.076 0.000 1.047 174 K CA 1.322 57.556 56.287 -0.089 0.000 0.935 174 K CB -0.291 32.156 32.500 -0.090 0.000 0.728 174 K HN 0.201 nan 8.250 nan 0.000 0.452 175 R N 0.109 120.556 120.500 -0.087 0.000 2.323 175 R HA 0.188 4.528 4.340 -0.000 0.000 0.198 175 R C 0.383 176.652 176.300 -0.051 0.000 0.988 175 R CA 0.225 56.284 56.100 -0.070 0.000 1.041 175 R CB -0.075 30.175 30.300 -0.084 0.000 0.926 175 R HN 0.268 nan 8.270 nan 0.000 0.476 176 M N 0.145 119.715 119.600 -0.051 0.000 2.528 176 M HA 0.153 4.633 4.480 -0.000 0.000 0.318 176 M C -0.704 175.586 176.300 -0.016 0.000 1.195 176 M CA -0.498 54.785 55.300 -0.028 0.000 1.000 176 M CB 1.582 34.166 32.600 -0.027 0.000 1.615 176 M HN -0.225 nan 8.290 nan 0.000 0.469 177 D N 2.613 123.013 120.400 -0.000 0.000 2.505 177 D HA 0.384 5.024 4.640 -0.000 0.000 0.242 177 D C -0.700 175.609 176.300 0.015 0.000 1.136 177 D CA -0.124 53.879 54.000 0.004 0.000 0.954 177 D CB 0.002 40.807 40.800 0.009 0.000 1.002 177 D HN 0.255 nan 8.370 nan 0.000 0.512 178 I N 1.155 121.732 120.570 0.012 0.000 2.575 178 I HA 0.509 4.679 4.170 -0.000 0.000 0.285 178 I C 1.182 177.314 176.117 0.026 0.000 1.085 178 I CA 0.404 61.720 61.300 0.026 0.000 1.403 178 I CB 1.253 39.268 38.000 0.026 0.000 1.409 178 I HN 0.298 nan 8.210 nan 0.000 0.557 179 G N 5.048 113.869 108.800 0.036 0.000 2.429 179 G HA2 0.280 4.240 3.960 -0.000 0.000 0.300 179 G HA3 0.280 4.240 3.960 -0.000 0.000 0.300 179 G C -2.672 172.249 174.900 0.034 0.000 1.598 179 G CA -0.680 44.438 45.100 0.030 0.000 0.863 179 G HN 0.277 nan 8.290 nan 0.000 0.614 180 P HA -0.113 nan 4.420 nan 0.000 0.218 180 P C 1.252 178.571 177.300 0.032 0.000 1.146 180 P CA 1.262 64.379 63.100 0.028 0.000 0.820 180 P CB 0.306 32.017 31.700 0.018 0.000 0.778 181 K N -1.969 118.448 120.400 0.030 0.000 2.438 181 K HA 0.207 4.527 4.320 -0.000 0.000 0.205 181 K C 0.905 177.526 176.600 0.035 0.000 1.033 181 K CA 0.198 56.504 56.287 0.031 0.000 1.089 181 K CB 0.721 33.235 32.500 0.024 0.000 0.857 181 K HN 0.238 nan 8.250 nan 0.000 0.522 182 Q N 0.009 119.832 119.800 0.039 0.000 3.079 182 Q HA 0.282 4.622 4.340 -0.000 0.000 0.206 182 Q C 0.036 176.069 176.000 0.055 0.000 1.169 182 Q CA -0.108 55.720 55.803 0.042 0.000 0.340 182 Q CB -0.442 28.316 28.738 0.033 0.000 5.757 182 Q HN -0.161 nan 8.270 nan 0.000 0.307 183 T N 2.344 116.931 114.554 0.055 0.000 2.806 183 T HA 0.379 4.729 4.350 -0.000 0.000 0.290 183 T C -0.233 174.510 174.700 0.071 0.000 0.966 183 T CA -0.345 61.795 62.100 0.067 0.000 1.060 183 T CB 0.945 69.847 68.868 0.057 0.000 0.927 183 T HN 0.133 nan 8.240 nan 0.000 0.485 184 Q N 1.572 121.424 119.800 0.087 0.000 2.306 184 Q HA 0.703 5.043 4.340 -0.000 0.000 0.265 184 Q C -1.155 174.914 176.000 0.115 0.000 1.022 184 Q CA -0.874 54.987 55.803 0.097 0.000 0.853 184 Q CB 2.474 31.267 28.738 0.091 0.000 1.327 184 Q HN 0.371 nan 8.270 nan 0.000 0.449 185 V N 0.518 120.531 119.914 0.163 0.000 2.760 185 V HA 0.749 4.869 4.120 -0.000 0.000 0.309 185 V C -0.278 176.021 176.094 0.341 0.000 1.077 185 V CA -0.694 61.730 62.300 0.207 0.000 0.910 185 V CB 2.129 34.090 31.823 0.230 0.000 1.008 185 V HN 0.880 nan 8.190 nan 0.000 0.424 186 G N 3.795 112.664 108.800 0.116 0.000 2.591 186 G HA2 0.807 4.766 3.960 -0.000 0.000 0.306 186 G HA3 0.807 4.766 3.960 -0.000 0.000 0.306 186 G C -1.427 173.285 174.900 -0.314 0.000 1.334 186 G CA -0.533 44.546 45.100 -0.035 0.000 0.981 186 G HN 0.572 nan 8.290 nan 0.000 0.491 187 I N 1.408 121.559 120.570 -0.698 0.000 2.465 187 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 187 I C -0.607 175.337 176.117 -0.287 0.000 1.014 187 I CA -1.045 59.954 61.300 -0.501 0.000 1.093 187 I CB 2.343 39.940 38.000 -0.670 0.000 1.267 187 I HN 0.069 nan 8.210 nan 0.000 0.431 188 V N 6.009 125.842 119.914 -0.135 0.000 2.555 188 V HA 0.398 4.518 4.120 -0.000 0.000 0.302 188 V C -0.382 175.728 176.094 0.025 0.000 1.038 188 V CA -0.493 61.755 62.300 -0.086 0.000 0.887 188 V CB 1.947 33.713 31.823 -0.096 0.000 0.991 188 V HN 0.735 nan 8.190 nan 0.000 0.434 189 Q N 3.692 123.514 119.800 0.037 0.000 2.365 189 Q HA 0.648 4.988 4.340 -0.000 0.000 0.269 189 Q C -1.858 174.216 176.000 0.122 0.000 1.061 189 Q CA -0.665 55.192 55.803 0.090 0.000 0.816 189 Q CB 2.426 31.208 28.738 0.072 0.000 1.325 189 Q HN 0.815 nan 8.270 nan 0.000 0.446 190 Y N 0.501 120.813 120.300 0.020 0.000 2.609 190 Y HA 0.911 5.461 4.550 -0.000 0.000 0.342 190 Y C -0.153 175.757 175.900 0.017 0.000 1.058 190 Y CA -0.139 57.966 58.100 0.008 0.000 1.055 190 Y CB 1.538 40.009 38.460 0.017 0.000 1.292 190 Y HN 0.661 nan 8.280 nan 0.000 0.476 191 G N 0.697 109.580 108.800 0.139 0.000 3.307 191 G HA2 0.064 4.024 3.960 -0.000 0.000 0.147 191 G HA3 0.064 4.024 3.960 -0.000 0.000 0.147 191 G C 0.084 175.051 174.900 0.112 0.000 1.183 191 G CA -0.020 45.110 45.100 0.049 0.000 1.485 191 G HN 0.571 nan 8.290 nan 0.000 0.726 192 E N 0.594 120.816 120.200 0.036 0.000 2.122 192 E HA 0.143 4.493 4.350 -0.000 0.000 0.190 192 E C 0.309 176.928 176.600 0.033 0.000 0.977 192 E CA 0.696 57.105 56.400 0.016 0.000 0.820 192 E CB 0.143 29.831 29.700 -0.019 0.000 0.770 192 E HN 0.315 nan 8.360 nan 0.000 0.462 193 N N -0.922 117.800 118.700 0.037 0.000 3.091 193 N HA 0.411 5.151 4.740 -0.000 0.000 0.329 193 N C -1.345 174.202 175.510 0.062 0.000 1.430 193 N CA -0.673 52.399 53.050 0.037 0.000 0.755 193 N CB 1.721 40.218 38.487 0.016 0.000 1.626 193 N HN -0.244 nan 8.380 nan 0.000 0.614 194 V N -0.300 119.636 119.914 0.036 0.000 2.789 194 V HA 0.748 4.868 4.120 -0.000 0.000 0.311 194 V C -0.732 175.346 176.094 -0.027 0.000 1.073 194 V CA -0.810 61.503 62.300 0.022 0.000 0.921 194 V CB 1.509 33.325 31.823 -0.012 0.000 1.009 194 V HN 0.908 nan 8.190 nan 0.000 0.426 195 T N -0.669 113.856 114.554 -0.049 0.000 2.893 195 T HA 0.485 4.835 4.350 -0.000 0.000 0.293 195 T C -0.725 173.916 174.700 -0.098 0.000 1.027 195 T CA -0.687 61.391 62.100 -0.037 0.000 0.988 195 T CB 1.544 70.423 68.868 0.017 0.000 1.043 195 T HN 0.646 nan 8.240 nan 0.000 0.461 196 H N 3.420 122.502 119.070 0.021 0.000 2.969 196 H HA 0.190 4.746 4.556 -0.000 0.000 0.269 196 H C 0.861 176.198 175.328 0.014 0.000 1.223 196 H CA -0.368 55.681 56.048 0.002 0.000 1.400 196 H CB 0.976 30.742 29.762 0.007 0.000 1.500 196 H HN 0.713 nan 8.280 nan 0.000 0.486 197 E N 2.813 123.039 120.200 0.044 0.000 2.023 197 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 197 E C 0.381 177.110 176.600 0.215 0.000 1.003 197 E CA 1.320 57.762 56.400 0.071 0.000 0.809 197 E CB 0.113 29.782 29.700 -0.052 0.000 0.755 197 E HN 0.506 nan 8.360 nan 0.000 0.449 198 F N -0.989 119.051 119.950 0.150 0.000 2.635 198 F HA 0.463 4.990 4.527 -0.000 0.000 0.314 198 F C -0.520 175.324 175.800 0.073 0.000 1.119 198 F CA -1.588 56.487 58.000 0.124 0.000 1.000 198 F CB 0.476 39.632 39.000 0.259 0.000 1.278 198 F HN -0.339 nan 8.300 nan 0.000 0.446 199 N N 2.660 121.521 118.700 0.268 0.000 2.371 199 N HA 0.210 4.950 4.740 -0.000 0.000 0.243 199 N C 1.224 176.845 175.510 0.185 0.000 1.287 199 N CA -0.347 52.784 53.050 0.135 0.000 0.911 199 N CB 1.211 39.705 38.487 0.012 0.000 1.142 199 N HN 0.868 nan 8.380 nan 0.000 0.451 200 L N 0.677 121.947 121.223 0.078 0.000 2.127 200 L HA -0.198 4.142 4.340 -0.000 0.000 0.211 200 L C 1.546 178.460 176.870 0.074 0.000 1.089 200 L CA 1.371 56.257 54.840 0.078 0.000 0.757 200 L CB -0.325 41.739 42.059 0.008 0.000 0.899 200 L HN 0.687 nan 8.230 nan 0.000 0.434 201 N N -1.622 117.092 118.700 0.023 0.000 2.235 201 N HA -0.058 4.682 4.740 -0.000 0.000 0.209 201 N C 1.474 176.929 175.510 -0.092 0.000 1.122 201 N CA -0.161 52.881 53.050 -0.014 0.000 0.845 201 N CB 0.324 38.802 38.487 -0.015 0.000 1.004 201 N HN 0.038 nan 8.380 nan 0.000 0.499 202 K N 0.900 121.203 120.400 -0.162 0.000 2.025 202 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 202 K C -0.516 175.689 176.600 -0.658 0.000 1.049 202 K CA 1.339 57.346 56.287 -0.465 0.000 0.933 202 K CB -0.093 32.002 32.500 -0.676 0.000 0.714 202 K HN 0.272 nan 8.250 nan 0.000 0.438 203 Y N -0.071 120.155 120.300 -0.124 0.000 2.377 203 Y HA 0.205 4.755 4.550 -0.000 0.000 0.339 203 Y C 0.922 176.773 175.900 -0.082 0.000 1.011 203 Y CA -0.534 57.480 58.100 -0.143 0.000 1.093 203 Y CB 2.103 40.407 38.460 -0.261 0.000 1.201 203 Y HN 0.050 nan 8.280 nan 0.000 0.455 204 S N -0.607 115.138 115.700 0.074 0.000 2.556 204 S HA 0.194 4.664 4.470 -0.000 0.000 0.216 204 S C 0.345 174.966 174.600 0.035 0.000 0.970 204 S CA -0.132 58.091 58.200 0.039 0.000 0.912 204 S CB 0.207 63.418 63.200 0.018 0.000 0.790 204 S HN 0.441 nan 8.310 nan 0.000 0.504 205 S N -0.300 115.424 115.700 0.040 0.000 2.570 205 S HA 0.489 4.958 4.470 -0.000 0.000 0.286 205 S C 0.778 175.364 174.600 -0.023 0.000 1.099 205 S CA -0.374 57.829 58.200 0.005 0.000 0.913 205 S CB 1.437 64.634 63.200 -0.006 0.000 1.085 205 S HN 0.143 nan 8.310 nan 0.000 0.480 206 T N 2.764 117.299 114.554 -0.031 0.000 2.788 206 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 206 T C 1.599 176.246 174.700 -0.087 0.000 1.044 206 T CA 1.934 64.004 62.100 -0.049 0.000 1.139 206 T CB -0.350 68.495 68.868 -0.038 0.000 0.867 206 T HN 0.851 nan 8.240 nan 0.000 0.454 207 E N 1.620 121.770 120.200 -0.084 0.000 2.107 207 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 207 E C 1.923 178.422 176.600 -0.169 0.000 0.982 207 E CA 0.932 57.269 56.400 -0.105 0.000 0.809 207 E CB -0.330 29.324 29.700 -0.077 0.000 0.756 207 E HN 0.509 nan 8.360 nan 0.000 0.459 208 E N 0.922 121.017 120.200 -0.175 0.000 2.118 208 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 208 E C 2.216 178.407 176.600 -0.682 0.000 0.992 208 E CA 1.369 57.588 56.400 -0.303 0.000 0.804 208 E CB 0.038 29.677 29.700 -0.101 0.000 0.741 208 E HN 0.134 nan 8.360 nan 0.000 0.458 209 V N 1.215 120.829 119.914 -0.500 0.000 2.407 209 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 209 V C 2.238 178.118 176.094 -0.357 0.000 1.041 209 V CA 1.021 62.973 62.300 -0.580 0.000 1.040 209 V CB -0.221 31.473 31.823 -0.215 0.000 0.671 209 V HN 0.273 nan 8.190 nan 0.000 0.455 210 L N -0.487 120.602 121.223 -0.224 0.000 2.083 210 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 210 L C 2.335 179.111 176.870 -0.156 0.000 1.083 210 L CA 1.267 56.019 54.840 -0.146 0.000 0.752 210 L CB -0.179 41.809 42.059 -0.117 0.000 0.899 210 L HN 0.215 nan 8.230 nan 0.000 0.433 211 V N -0.753 119.030 119.914 -0.218 0.000 2.488 211 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 211 V C 2.566 178.542 176.094 -0.198 0.000 1.046 211 V CA 1.464 63.654 62.300 -0.184 0.000 1.053 211 V CB -0.408 31.305 31.823 -0.184 0.000 0.679 211 V HN 0.468 nan 8.190 nan 0.000 0.458 212 A N 0.048 122.639 122.820 -0.380 0.000 1.930 212 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 212 A C 2.399 179.996 177.584 0.021 0.000 1.175 212 A CA 1.794 53.648 52.037 -0.305 0.000 0.627 212 A CB -0.622 17.838 19.000 -0.900 0.000 0.815 212 A HN 0.525 nan 8.150 nan 0.000 0.443 213 A N 0.584 123.435 122.820 0.053 0.000 1.877 213 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 213 A C 1.809 179.435 177.584 0.071 0.000 1.186 213 A CA 1.916 54.060 52.037 0.179 0.000 0.620 213 A CB -0.758 18.314 19.000 0.120 0.000 0.822 213 A HN 0.571 nan 8.150 nan 0.000 0.443 214 N N -0.241 118.461 118.700 0.003 0.000 2.453 214 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 214 N C 1.260 176.792 175.510 0.037 0.000 1.041 214 N CA 0.956 54.001 53.050 -0.009 0.000 0.900 214 N CB -0.068 38.398 38.487 -0.034 0.000 0.961 214 N HN 0.508 nan 8.380 nan 0.000 0.443 215 K N 0.082 120.519 120.400 0.062 0.000 2.444 215 K HA 0.157 4.477 4.320 -0.000 0.000 0.193 215 K C -0.062 176.629 176.600 0.153 0.000 1.024 215 K CA 0.041 56.381 56.287 0.089 0.000 1.077 215 K CB 0.459 32.998 32.500 0.066 0.000 0.833 215 K HN 0.223 nan 8.250 nan 0.000 0.517 216 I N 2.182 122.870 120.570 0.198 0.000 2.556 216 I HA -0.027 4.143 4.170 -0.000 0.000 0.284 216 I C 0.126 176.506 176.117 0.438 0.000 1.114 216 I CA -0.183 61.287 61.300 0.283 0.000 1.418 216 I CB 0.804 38.982 38.000 0.297 0.000 1.394 216 I HN -0.255 nan 8.210 nan 0.000 0.552 217 V N 6.572 126.657 119.914 0.285 0.000 2.532 217 V HA 0.164 4.284 4.120 -0.000 0.000 0.295 217 V C 0.220 176.172 176.094 -0.236 0.000 1.041 217 V CA -0.628 61.744 62.300 0.120 0.000 0.926 217 V CB 1.636 33.469 31.823 0.017 0.000 0.992 217 V HN 0.714 nan 8.190 nan 0.000 0.457 218 Q N 3.404 122.630 119.800 -0.957 0.000 2.297 218 Q HA 0.191 4.531 4.340 -0.000 0.000 0.267 218 Q C 0.625 176.247 176.000 -0.631 0.000 1.006 218 Q CA -0.112 54.819 55.803 -1.454 0.000 0.896 218 Q CB 0.560 28.223 28.738 -1.791 0.000 1.186 218 Q HN 0.621 nan 8.270 nan 0.000 0.392 219 R N 3.223 123.444 120.500 -0.465 0.000 2.334 219 R HA 0.213 4.553 4.340 -0.000 0.000 0.216 219 R C 0.941 177.114 176.300 -0.211 0.000 0.905 219 R CA 0.274 56.224 56.100 -0.249 0.000 1.064 219 R CB 0.206 30.412 30.300 -0.156 0.000 1.046 219 R HN 0.928 nan 8.270 nan 0.000 0.508 220 G N 0.941 109.579 108.800 -0.271 0.000 2.682 220 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.256 220 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.256 220 G C -0.026 174.799 174.900 -0.125 0.000 1.333 220 G CA -0.461 44.531 45.100 -0.180 0.000 0.904 220 G HN 0.658 nan 8.290 nan 0.000 0.569 221 G N -2.219 106.532 108.800 -0.081 0.000 2.146 221 G HA2 0.527 4.487 3.960 -0.000 0.000 0.261 221 G HA3 0.527 4.487 3.960 -0.000 0.000 0.261 221 G C 0.018 174.895 174.900 -0.038 0.000 1.745 221 G CA 0.430 45.498 45.100 -0.053 0.000 0.905 221 G HN 0.827 nan 8.290 nan 0.000 0.746 222 R N -0.114 120.356 120.500 -0.049 0.000 2.307 222 R HA 0.118 4.458 4.340 -0.000 0.000 0.199 222 R C 0.770 177.012 176.300 -0.097 0.000 1.000 222 R CA 0.869 56.935 56.100 -0.057 0.000 1.023 222 R CB 0.186 30.446 30.300 -0.067 0.000 0.908 222 R HN 0.566 nan 8.270 nan 0.000 0.473 223 Q N -1.574 118.160 119.800 -0.110 0.000 2.587 223 Q HA 0.352 4.692 4.340 -0.000 0.000 0.293 223 Q C -1.074 175.017 176.000 0.153 0.000 1.083 223 Q CA -0.484 55.184 55.803 -0.225 0.000 0.792 223 Q CB 2.471 30.963 28.738 -0.410 0.000 1.484 223 Q HN -0.189 nan 8.270 nan 0.000 0.446 224 T N 1.650 116.508 114.554 0.507 0.000 3.150 224 T HA 0.281 4.631 4.350 -0.000 0.000 0.383 224 T C -0.388 174.573 174.700 0.435 0.000 1.313 224 T CA -0.473 61.888 62.100 0.436 0.000 1.235 224 T CB 0.161 69.243 68.868 0.355 0.000 1.088 224 T HN 0.346 nan 8.240 nan 0.000 0.556 225 M N 2.202 122.030 119.600 0.381 0.000 3.700 225 M HA 0.104 4.584 4.480 -0.000 0.000 0.190 225 M C 1.639 177.880 176.300 -0.098 0.000 1.422 225 M CA 0.088 55.498 55.300 0.182 0.000 1.646 225 M CB -1.612 31.063 32.600 0.125 0.000 1.154 225 M HN 0.383 nan 8.290 nan 0.000 0.506 226 T N 1.414 115.904 114.554 -0.105 0.000 2.685 226 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 226 T C 1.974 176.448 174.700 -0.377 0.000 1.034 226 T CA 2.153 63.945 62.100 -0.514 0.000 1.149 226 T CB 0.014 68.859 68.868 -0.039 0.000 0.860 226 T HN 0.665 nan 8.240 nan 0.000 0.449 227 A N 1.127 123.861 122.820 -0.144 0.000 1.883 227 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 227 A C 2.267 179.786 177.584 -0.109 0.000 1.186 227 A CA 1.564 53.550 52.037 -0.085 0.000 0.624 227 A CB -0.850 18.145 19.000 -0.007 0.000 0.822 227 A HN 0.415 nan 8.150 nan 0.000 0.444 228 L N 0.131 121.289 121.223 -0.109 0.000 2.046 228 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 228 L C 2.412 179.204 176.870 -0.131 0.000 1.077 228 L CA 2.361 57.152 54.840 -0.081 0.000 0.747 228 L CB -1.201 40.837 42.059 -0.035 0.000 0.896 228 L HN 0.313 nan 8.230 nan 0.000 0.432 229 G N -0.013 108.609 108.800 -0.296 0.000 2.491 229 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 229 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 229 G C 1.624 176.427 174.900 -0.162 0.000 1.180 229 G CA 1.374 46.295 45.100 -0.298 0.000 0.774 229 G HN 0.494 nan 8.290 nan 0.000 0.562 230 I N 0.693 121.157 120.570 -0.176 0.000 2.226 230 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 230 I C 2.407 178.524 176.117 0.001 0.000 1.100 230 I CA 1.549 62.819 61.300 -0.049 0.000 1.374 230 I CB -0.318 37.657 38.000 -0.042 0.000 1.057 230 I HN 0.142 nan 8.210 nan 0.000 0.413 231 D N 0.589 120.977 120.400 -0.021 0.000 2.144 231 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 231 D C 2.075 178.397 176.300 0.036 0.000 0.984 231 D CA 1.533 55.540 54.000 0.012 0.000 0.834 231 D CB 0.138 40.938 40.800 0.000 0.000 0.955 231 D HN 0.151 nan 8.370 nan 0.000 0.465 232 T N -0.595 113.966 114.554 0.011 0.000 2.821 232 T HA -0.059 4.291 4.350 -0.000 0.000 0.267 232 T C 1.919 176.654 174.700 0.059 0.000 1.046 232 T CA 1.245 63.359 62.100 0.023 0.000 1.139 232 T CB -0.399 68.442 68.868 -0.044 0.000 0.871 232 T HN 0.245 nan 8.240 nan 0.000 0.454 233 A N 1.430 124.278 122.820 0.047 0.000 1.969 233 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 233 A C 2.293 180.022 177.584 0.241 0.000 1.169 233 A CA 1.252 53.337 52.037 0.081 0.000 0.635 233 A CB -0.439 18.611 19.000 0.084 0.000 0.810 233 A HN 0.339 nan 8.150 nan 0.000 0.445 234 R N 0.360 121.004 120.500 0.240 0.000 2.052 234 R HA -0.113 4.227 4.340 -0.000 0.000 0.224 234 R C 2.324 178.760 176.300 0.226 0.000 1.165 234 R CA 1.691 57.960 56.100 0.282 0.000 0.939 234 R CB -0.360 30.020 30.300 0.134 0.000 0.834 234 R HN 0.606 nan 8.270 nan 0.000 0.435 235 K N -0.214 120.271 120.400 0.141 0.000 2.362 235 K HA -0.118 4.202 4.320 -0.000 0.000 0.200 235 K C 1.121 177.796 176.600 0.125 0.000 1.046 235 K CA 1.598 57.954 56.287 0.114 0.000 0.952 235 K CB 0.170 32.717 32.500 0.077 0.000 0.753 235 K HN 0.297 nan 8.250 nan 0.000 0.466 236 E N 0.212 120.507 120.200 0.157 0.000 2.592 236 E HA 0.167 4.517 4.350 -0.000 0.000 0.184 236 E C 2.005 178.687 176.600 0.135 0.000 1.056 236 E CA 0.396 56.890 56.400 0.156 0.000 1.151 236 E CB -0.082 29.779 29.700 0.267 0.000 1.435 236 E HN 0.258 nan 8.360 nan 0.000 0.496 237 A N 0.994 123.923 122.820 0.183 0.000 1.940 237 A HA -0.191 4.129 4.320 -0.000 0.000 0.221 237 A C 1.381 178.893 177.584 -0.120 0.000 1.190 237 A CA 1.433 53.473 52.037 0.005 0.000 0.647 237 A CB -0.810 18.120 19.000 -0.116 0.000 0.821 237 A HN 0.280 nan 8.150 nan 0.000 0.457 238 F N 0.985 120.982 119.950 0.078 0.000 2.873 238 F HA 0.167 4.694 4.527 -0.000 0.000 0.289 238 F C 0.929 176.754 175.800 0.042 0.000 1.206 238 F CA 0.330 58.364 58.000 0.057 0.000 1.401 238 F CB 0.098 39.129 39.000 0.052 0.000 0.996 238 F HN 0.164 nan 8.300 nan 0.000 0.511 239 T N -4.241 110.410 114.554 0.161 0.000 2.797 239 T HA 0.208 4.558 4.350 -0.000 0.000 0.279 239 T C 0.965 175.708 174.700 0.072 0.000 0.991 239 T CA -0.727 61.437 62.100 0.107 0.000 0.979 239 T CB 1.947 70.856 68.868 0.068 0.000 0.943 239 T HN 0.329 nan 8.240 nan 0.000 0.444 240 E N 2.067 122.307 120.200 0.068 0.000 2.236 240 E HA -0.295 4.055 4.350 -0.000 0.000 0.205 240 E C 2.139 178.755 176.600 0.027 0.000 1.028 240 E CA 1.673 58.103 56.400 0.050 0.000 0.827 240 E CB -0.428 29.297 29.700 0.041 0.000 0.735 240 E HN 0.887 nan 8.360 nan 0.000 0.470 241 A N 0.368 123.198 122.820 0.016 0.000 2.070 241 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 241 A C 1.871 179.443 177.584 -0.020 0.000 1.159 241 A CA 1.040 53.075 52.037 -0.004 0.000 0.656 241 A CB -0.127 18.868 19.000 -0.009 0.000 0.800 241 A HN 0.125 nan 8.150 nan 0.000 0.453 242 R N -1.620 118.868 120.500 -0.019 0.000 2.507 242 R HA 0.281 4.621 4.340 -0.000 0.000 0.298 242 R C 0.825 177.115 176.300 -0.016 0.000 0.999 242 R CA 0.491 56.567 56.100 -0.040 0.000 1.082 242 R CB 0.179 30.434 30.300 -0.074 0.000 1.246 242 R HN 0.620 nan 8.270 nan 0.000 0.553 243 G N 0.330 109.132 108.800 0.004 0.000 2.134 243 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.209 243 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.209 243 G C 0.084 175.013 174.900 0.048 0.000 0.993 243 G CA -0.108 45.004 45.100 0.019 0.000 0.669 243 G HN 0.386 nan 8.290 nan 0.000 0.519 244 A N 0.931 123.792 122.820 0.069 0.000 2.410 244 A HA 0.653 4.973 4.320 -0.000 0.000 0.292 244 A C 0.930 178.577 177.584 0.105 0.000 1.232 244 A CA -0.078 52.036 52.037 0.129 0.000 0.893 244 A CB 0.032 19.143 19.000 0.185 0.000 1.131 244 A HN 0.492 nan 8.150 nan 0.000 0.530 245 R N 1.760 122.321 120.500 0.103 0.000 2.489 245 R HA 0.086 4.426 4.340 -0.000 0.000 0.287 245 R C 0.678 177.023 176.300 0.075 0.000 1.053 245 R CA -0.167 55.980 56.100 0.078 0.000 1.036 245 R CB 0.566 30.911 30.300 0.075 0.000 0.966 245 R HN 0.812 nan 8.270 nan 0.000 0.432 246 R N 1.871 122.405 120.500 0.056 0.000 2.502 246 R HA -0.043 4.297 4.340 -0.000 0.000 0.292 246 R C 0.456 176.783 176.300 0.045 0.000 0.998 246 R CA 1.243 57.371 56.100 0.047 0.000 1.056 246 R CB 0.165 30.486 30.300 0.036 0.000 0.939 246 R HN 0.921 nan 8.270 nan 0.000 0.411 247 G N 2.658 111.483 108.800 0.041 0.000 2.225 247 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.267 247 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.267 247 G C -0.309 174.618 174.900 0.045 0.000 1.024 247 G CA 0.269 45.391 45.100 0.036 0.000 0.784 247 G HN 0.489 nan 8.290 nan 0.000 0.507 248 V N -0.274 119.675 119.914 0.058 0.000 2.581 248 V HA 0.575 4.695 4.120 -0.000 0.000 0.303 248 V C 0.730 176.867 176.094 0.073 0.000 1.041 248 V CA -1.313 61.031 62.300 0.073 0.000 0.907 248 V CB 1.874 33.751 31.823 0.090 0.000 0.994 248 V HN 0.386 nan 8.190 nan 0.000 0.442 249 K N 3.586 124.034 120.400 0.080 0.000 2.524 249 K HA 0.038 4.358 4.320 -0.000 0.000 0.279 249 K C -0.282 176.364 176.600 0.076 0.000 0.993 249 K CA 0.795 57.124 56.287 0.070 0.000 1.030 249 K CB 0.028 32.589 32.500 0.102 0.000 0.891 249 K HN 0.591 nan 8.250 nan 0.000 0.488 250 K N 2.906 123.296 120.400 -0.016 0.000 2.293 250 K HA 0.359 4.679 4.320 -0.000 0.000 0.267 250 K C -1.152 175.428 176.600 -0.035 0.000 1.010 250 K CA -0.825 55.395 56.287 -0.110 0.000 0.875 250 K CB 1.602 33.726 32.500 -0.627 0.000 1.106 250 K HN 0.209 nan 8.250 nan 0.000 0.450 251 V N 4.485 124.531 119.914 0.221 0.000 2.495 251 V HA 0.421 4.541 4.120 -0.000 0.000 0.298 251 V C -0.461 175.874 176.094 0.402 0.000 1.031 251 V CA -0.815 61.648 62.300 0.271 0.000 0.871 251 V CB 1.622 33.583 31.823 0.230 0.000 0.988 251 V HN 0.789 nan 8.190 nan 0.000 0.432 252 M N 5.277 125.088 119.600 0.353 0.000 2.311 252 M HA 0.686 5.166 4.480 -0.000 0.000 0.325 252 M C -1.751 174.744 176.300 0.325 0.000 1.061 252 M CA -0.523 54.984 55.300 0.344 0.000 0.957 252 M CB 1.826 34.610 32.600 0.305 0.000 1.646 252 M HN 0.444 nan 8.290 nan 0.000 0.434 253 V N 6.215 126.284 119.914 0.259 0.000 2.378 253 V HA 0.462 4.582 4.120 -0.000 0.000 0.288 253 V C -0.694 175.534 176.094 0.224 0.000 1.016 253 V CA -0.617 61.839 62.300 0.262 0.000 0.840 253 V CB 1.485 33.419 31.823 0.185 0.000 0.994 253 V HN 0.717 nan 8.190 nan 0.000 0.431 254 I N 5.528 126.237 120.570 0.233 0.000 2.412 254 I HA 0.600 4.770 4.170 -0.000 0.000 0.296 254 I C -0.215 176.011 176.117 0.182 0.000 0.987 254 I CA -0.419 61.006 61.300 0.208 0.000 1.180 254 I CB 2.011 40.125 38.000 0.189 0.000 1.340 254 I HN 0.299 nan 8.210 nan 0.000 0.455 255 V N 4.048 124.061 119.914 0.166 0.000 2.577 255 V HA 0.816 4.936 4.120 -0.000 0.000 0.303 255 V C -0.263 175.917 176.094 0.143 0.000 1.042 255 V CA -0.415 61.927 62.300 0.069 0.000 0.872 255 V CB 1.704 33.477 31.823 -0.082 0.000 0.998 255 V HN 0.846 nan 8.190 nan 0.000 0.423 256 T N 1.362 116.017 114.554 0.169 0.000 2.840 256 T HA 0.443 4.793 4.350 -0.000 0.000 0.317 256 T C -1.255 173.635 174.700 0.317 0.000 1.401 256 T CA -0.151 62.096 62.100 0.245 0.000 1.028 256 T CB 2.101 71.192 68.868 0.372 0.000 1.317 256 T HN 0.889 nan 8.240 nan 0.000 0.495 257 D N 0.800 121.347 120.400 0.246 0.000 2.571 257 D HA 0.401 5.041 4.640 -0.000 0.000 0.239 257 D C 0.417 176.622 176.300 -0.158 0.000 1.267 257 D CA -0.185 53.914 54.000 0.165 0.000 0.823 257 D CB 0.317 41.158 40.800 0.068 0.000 1.056 257 D HN 0.852 nan 8.370 nan 0.000 0.494 258 G N -0.361 108.370 108.800 -0.115 0.000 2.703 258 G HA2 0.352 4.312 3.960 -0.000 0.000 0.294 258 G HA3 0.352 4.312 3.960 -0.000 0.000 0.294 258 G C -1.272 173.601 174.900 -0.044 0.000 1.451 258 G CA -0.896 43.952 45.100 -0.420 0.000 0.869 258 G HN 0.006 nan 8.290 nan 0.000 0.516 259 E N 1.045 121.156 120.200 -0.148 0.000 2.417 259 E HA 0.276 4.626 4.350 -0.000 0.000 0.261 259 E C 1.032 177.639 176.600 0.012 0.000 1.000 259 E CA 0.181 56.643 56.400 0.103 0.000 0.919 259 E CB 0.629 30.335 29.700 0.009 0.000 0.955 259 E HN 0.581 nan 8.360 nan 0.000 0.455 260 S N 3.070 118.835 115.700 0.108 0.000 2.573 260 S HA -0.005 4.465 4.470 -0.000 0.000 0.277 260 S C 0.717 175.330 174.600 0.022 0.000 1.346 260 S CA -0.460 57.803 58.200 0.105 0.000 1.034 260 S CB 0.696 63.970 63.200 0.123 0.000 0.879 260 S HN 0.551 nan 8.310 nan 0.000 0.528 261 H N 1.054 120.196 119.070 0.120 0.000 2.535 261 H HA 0.024 4.580 4.556 0.000 0.000 0.273 261 H C -0.102 175.309 175.328 0.139 0.000 0.983 261 H CA 1.124 57.239 56.048 0.111 0.000 1.238 261 H CB -0.021 29.790 29.762 0.081 0.000 1.412 261 H HN 0.793 nan 8.280 nan 0.000 0.562 262 D N -0.132 120.402 120.400 0.223 0.000 3.058 262 D HA 0.023 4.663 4.640 -0.000 0.000 0.272 262 D C 0.937 177.367 176.300 0.217 0.000 1.350 262 D CA -0.299 53.825 54.000 0.206 0.000 0.863 262 D CB -0.326 40.544 40.800 0.118 0.000 1.064 262 D HN 0.038 nan 8.370 nan 0.000 0.488 263 N N 0.679 119.513 118.700 0.224 0.000 2.094 263 N HA -0.243 4.497 4.740 -0.000 0.000 0.191 263 N C 1.020 176.560 175.510 0.050 0.000 1.023 263 N CA 1.227 54.322 53.050 0.074 0.000 0.857 263 N CB -0.381 38.076 38.487 -0.050 0.000 1.013 263 N HN 0.339 nan 8.380 nan 0.000 0.426 264 Y N 1.436 121.743 120.300 0.011 0.000 1.977 264 Y HA -0.250 4.300 4.550 0.000 0.000 0.264 264 Y C 2.383 178.282 175.900 -0.001 0.000 1.167 264 Y CA 1.918 60.021 58.100 0.005 0.000 1.102 264 Y CB -0.671 37.795 38.460 0.010 0.000 0.948 264 Y HN 0.249 nan 8.280 nan 0.000 0.489 265 R N 0.532 121.145 120.500 0.188 0.000 2.363 265 R HA 0.140 4.480 4.340 -0.000 0.000 0.236 265 R C 1.375 177.702 176.300 0.044 0.000 0.966 265 R CA 0.256 56.410 56.100 0.089 0.000 1.100 265 R CB -0.426 29.915 30.300 0.069 0.000 1.125 265 R HN 0.308 nan 8.270 nan 0.000 0.514 266 L N 1.078 122.323 121.223 0.037 0.000 2.156 266 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 266 L C 2.130 178.994 176.870 -0.011 0.000 1.095 266 L CA 1.708 56.552 54.840 0.006 0.000 0.770 266 L CB -0.356 41.705 42.059 0.002 0.000 0.914 266 L HN 0.173 nan 8.230 nan 0.000 0.439 267 K N -0.590 119.803 120.400 -0.012 0.000 2.002 267 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 267 K C 2.078 178.668 176.600 -0.017 0.000 1.048 267 K CA 1.827 58.100 56.287 -0.023 0.000 0.930 267 K CB -0.181 32.304 32.500 -0.025 0.000 0.714 267 K HN 0.470 nan 8.250 nan 0.000 0.438 268 Q N -0.243 119.555 119.800 -0.003 0.000 2.030 268 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 268 Q C 2.113 178.109 176.000 -0.007 0.000 0.986 268 Q CA 1.954 57.756 55.803 -0.002 0.000 0.843 268 Q CB -0.231 28.513 28.738 0.010 0.000 0.904 268 Q HN 0.135 nan 8.270 nan 0.000 0.420 269 V N 1.348 121.260 119.914 -0.004 0.000 2.255 269 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 269 V C 2.250 178.334 176.094 -0.016 0.000 1.051 269 V CA 1.516 63.811 62.300 -0.007 0.000 1.018 269 V CB -0.606 31.212 31.823 -0.009 0.000 0.641 269 V HN 0.392 nan 8.190 nan 0.000 0.445 270 I N -0.055 120.500 120.570 -0.025 0.000 2.248 270 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 270 I C 2.536 178.627 176.117 -0.042 0.000 1.107 270 I CA 1.813 63.090 61.300 -0.037 0.000 1.373 270 I CB -1.164 36.807 38.000 -0.048 0.000 1.055 270 I HN 0.430 nan 8.210 nan 0.000 0.418 271 Q N 1.434 121.213 119.800 -0.035 0.000 1.993 271 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 271 Q C 1.779 177.759 176.000 -0.033 0.000 0.984 271 Q CA 1.994 57.776 55.803 -0.035 0.000 0.837 271 Q CB -0.252 28.470 28.738 -0.026 0.000 0.902 271 Q HN 0.398 nan 8.270 nan 0.000 0.423 272 D N -0.885 119.501 120.400 -0.024 0.000 2.182 272 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 272 D C 1.854 178.134 176.300 -0.033 0.000 0.986 272 D CA 1.177 55.164 54.000 -0.021 0.000 0.847 272 D CB -0.439 40.356 40.800 -0.008 0.000 0.942 272 D HN 0.329 nan 8.370 nan 0.000 0.467 273 C N 0.812 120.089 119.300 -0.038 0.000 2.435 273 C HA -0.027 4.433 4.460 -0.000 0.000 0.279 273 C C 2.525 177.468 174.990 -0.079 0.000 1.321 273 C CA 0.186 59.169 59.018 -0.058 0.000 1.752 273 C CB -0.390 27.322 27.740 -0.048 0.000 1.959 273 C HN 0.310 nan 8.230 nan 0.000 0.500 274 E N 1.137 121.295 120.200 -0.070 0.000 2.072 274 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 274 E C 1.478 178.040 176.600 -0.064 0.000 0.985 274 E CA 1.253 57.607 56.400 -0.076 0.000 0.801 274 E CB -0.452 29.206 29.700 -0.070 0.000 0.750 274 E HN 0.598 nan 8.360 nan 0.000 0.452 275 D N 0.630 120.999 120.400 -0.052 0.000 2.310 275 D HA -0.106 4.534 4.640 -0.000 0.000 0.212 275 D C 0.818 177.089 176.300 -0.048 0.000 0.965 275 D CA 0.740 54.715 54.000 -0.042 0.000 0.879 275 D CB -0.044 40.737 40.800 -0.031 0.000 0.921 275 D HN 0.322 nan 8.370 nan 0.000 0.510 276 E N 0.170 120.330 120.200 -0.066 0.000 2.501 276 E HA 0.101 4.451 4.350 -0.000 0.000 0.200 276 E C -0.395 176.138 176.600 -0.111 0.000 1.016 276 E CA -0.262 56.088 56.400 -0.082 0.000 0.921 276 E CB 0.159 29.803 29.700 -0.092 0.000 1.034 276 E HN 0.107 nan 8.360 nan 0.000 0.468 277 N N 1.241 119.883 118.700 -0.097 0.000 2.738 277 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 277 N C -0.688 174.741 175.510 -0.136 0.000 1.047 277 N CA 0.854 53.846 53.050 -0.097 0.000 0.707 277 N CB -1.422 37.023 38.487 -0.069 0.000 0.937 277 N HN 0.348 nan 8.380 nan 0.000 0.545 278 I N 1.140 121.612 120.570 -0.163 0.000 2.306 278 I HA 0.059 4.229 4.170 -0.000 0.000 0.288 278 I C 0.690 176.737 176.117 -0.117 0.000 1.036 278 I CA -0.552 60.630 61.300 -0.197 0.000 1.221 278 I CB 0.863 38.714 38.000 -0.248 0.000 1.385 278 I HN -0.146 nan 8.210 nan 0.000 0.472 279 Q N 6.681 126.441 119.800 -0.066 0.000 2.263 279 Q HA 0.161 4.501 4.340 -0.000 0.000 0.289 279 Q C -0.342 175.650 176.000 -0.013 0.000 1.061 279 Q CA 0.587 56.349 55.803 -0.069 0.000 0.927 279 Q CB 0.608 29.403 28.738 0.094 0.000 1.154 279 Q HN 0.538 nan 8.270 nan 0.000 0.378 280 R N 2.444 122.824 120.500 -0.201 0.000 2.480 280 R HA 0.502 4.842 4.340 -0.000 0.000 0.306 280 R C -0.835 175.373 176.300 -0.154 0.000 0.958 280 R CA -0.440 55.628 56.100 -0.052 0.000 0.861 280 R CB 1.103 31.368 30.300 -0.059 0.000 1.171 280 R HN 0.319 nan 8.270 nan 0.000 0.445 281 F N 1.266 121.327 119.950 0.186 0.000 2.449 281 F HA 0.354 4.881 4.527 -0.000 0.000 0.342 281 F C 0.505 176.455 175.800 0.250 0.000 1.127 281 F CA -0.626 57.543 58.000 0.282 0.000 0.975 281 F CB 2.033 41.209 39.000 0.293 0.000 1.146 281 F HN 0.432 nan 8.300 nan 0.000 0.444 282 S N 3.474 119.424 115.700 0.416 0.000 2.568 282 S HA 0.928 5.398 4.470 -0.000 0.000 0.302 282 S C -0.885 173.930 174.600 0.358 0.000 1.082 282 S CA -0.712 57.696 58.200 0.346 0.000 1.009 282 S CB 1.929 65.302 63.200 0.288 0.000 1.069 282 S HN 0.475 nan 8.310 nan 0.000 0.500 283 I N 0.892 121.594 120.570 0.220 0.000 2.619 283 I HA 0.647 4.817 4.170 -0.000 0.000 0.292 283 I C -0.557 175.604 176.117 0.073 0.000 1.100 283 I CA -0.995 60.351 61.300 0.076 0.000 1.043 283 I CB 2.239 40.221 38.000 -0.031 0.000 1.239 283 I HN 0.896 nan 8.210 nan 0.000 0.420 284 A N 6.573 129.408 122.820 0.024 0.000 2.311 284 A HA 0.783 5.103 4.320 -0.000 0.000 0.306 284 A C -0.826 176.853 177.584 0.158 0.000 1.189 284 A CA -0.438 51.672 52.037 0.121 0.000 0.791 284 A CB 0.472 19.494 19.000 0.037 0.000 1.172 284 A HN 0.548 nan 8.150 nan 0.000 0.481 285 I N 3.109 123.810 120.570 0.220 0.000 2.379 285 I HA 0.115 4.285 4.170 -0.000 0.000 0.290 285 I C 0.861 177.127 176.117 0.248 0.000 1.063 285 I CA 0.341 61.731 61.300 0.151 0.000 1.351 285 I CB 0.954 39.003 38.000 0.082 0.000 1.410 285 I HN 0.648 nan 8.210 nan 0.000 0.505 286 L N 6.328 127.668 121.223 0.195 0.000 2.629 286 L HA 0.264 4.604 4.340 -0.000 0.000 0.230 286 L C 1.564 178.489 176.870 0.091 0.000 1.151 286 L CA -0.314 54.643 54.840 0.196 0.000 0.924 286 L CB -0.967 41.203 42.059 0.185 0.000 1.137 286 L HN 0.796 nan 8.230 nan 0.000 0.457 297 E N 2.768 123.024 120.200 0.094 0.000 2.058 297 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 297 E C 2.002 178.629 176.600 0.046 0.000 0.997 297 E CA 1.398 57.831 56.400 0.055 0.000 0.801 297 E CB -0.301 29.414 29.700 0.026 0.000 0.746 297 E HN 0.503 nan 8.360 nan 0.000 0.450 298 K N -0.363 120.073 120.400 0.059 0.000 2.160 298 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 298 K C 1.907 178.564 176.600 0.095 0.000 1.047 298 K CA 1.624 57.940 56.287 0.049 0.000 0.930 298 K CB -0.283 32.245 32.500 0.046 0.000 0.720 298 K HN 0.230 nan 8.250 nan 0.000 0.450 299 F N 0.721 120.663 119.950 -0.013 0.000 2.074 299 F HA -0.123 4.404 4.527 -0.000 0.000 0.293 299 F C 1.831 177.633 175.800 0.003 0.000 1.116 299 F CA 1.009 59.010 58.000 0.001 0.000 1.212 299 F CB -0.705 38.309 39.000 0.024 0.000 0.998 299 F HN -0.230 nan 8.300 nan 0.000 0.471 300 V N 0.720 120.548 119.914 -0.144 0.000 2.380 300 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 300 V C 2.419 178.289 176.094 -0.373 0.000 1.063 300 V CA 2.299 64.445 62.300 -0.257 0.000 1.055 300 V CB -0.809 30.997 31.823 -0.030 0.000 0.657 300 V HN 0.358 nan 8.190 nan 0.000 0.455 301 E N 0.438 120.498 120.200 -0.233 0.000 2.106 301 E HA -0.226 4.123 4.350 -0.000 0.000 0.192 301 E C 2.197 178.647 176.600 -0.250 0.000 0.984 301 E CA 1.702 57.959 56.400 -0.239 0.000 0.806 301 E CB -0.304 29.314 29.700 -0.136 0.000 0.750 301 E HN 0.690 nan 8.360 nan 0.000 0.458 302 E N -0.377 119.705 120.200 -0.196 0.000 2.085 302 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 302 E C 1.739 178.217 176.600 -0.204 0.000 0.994 302 E CA 1.485 57.796 56.400 -0.147 0.000 0.801 302 E CB -0.062 29.616 29.700 -0.037 0.000 0.743 302 E HN 0.267 nan 8.360 nan 0.000 0.453 303 I N 1.284 121.653 120.570 -0.335 0.000 2.286 303 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 303 I C 2.210 178.131 176.117 -0.326 0.000 1.104 303 I CA 1.247 62.388 61.300 -0.265 0.000 1.397 303 I CB -1.104 36.758 38.000 -0.231 0.000 1.072 303 I HN 0.094 nan 8.210 nan 0.000 0.417 304 K N 1.165 121.142 120.400 -0.704 0.000 2.103 304 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 304 K C 2.199 178.597 176.600 -0.335 0.000 1.048 304 K CA 1.893 57.723 56.287 -0.761 0.000 0.930 304 K CB -0.230 31.755 32.500 -0.859 0.000 0.716 304 K HN 0.423 nan 8.250 nan 0.000 0.444 305 S N 0.870 116.412 115.700 -0.264 0.000 2.447 305 S HA -0.081 4.389 4.470 -0.000 0.000 0.233 305 S C 1.873 176.398 174.600 -0.125 0.000 1.006 305 S CA 0.770 58.868 58.200 -0.170 0.000 0.957 305 S CB -0.390 62.726 63.200 -0.141 0.000 0.773 305 S HN 0.217 nan 8.310 nan 0.000 0.507 306 I N 1.617 122.122 120.570 -0.109 0.000 2.761 306 I HA 0.108 4.278 4.170 -0.000 0.000 0.261 306 I C 1.724 177.811 176.117 -0.050 0.000 1.198 306 I CA 0.303 61.570 61.300 -0.055 0.000 1.482 306 I CB -0.523 37.470 38.000 -0.011 0.000 1.100 306 I HN 0.376 nan 8.210 nan 0.000 0.445 307 A N 0.215 123.000 122.820 -0.058 0.000 2.296 307 A HA 0.405 4.725 4.320 -0.000 0.000 0.264 307 A C 0.351 177.824 177.584 -0.186 0.000 1.097 307 A CA -0.076 51.920 52.037 -0.068 0.000 0.811 307 A CB 0.309 19.327 19.000 0.030 0.000 1.072 307 A HN 0.151 nan 8.150 nan 0.000 0.495 308 S N 0.332 115.806 115.700 -0.376 0.000 2.617 308 S HA 0.344 4.814 4.470 -0.000 0.000 0.283 308 S C -0.298 174.037 174.600 -0.441 0.000 1.189 308 S CA -0.598 57.293 58.200 -0.515 0.000 1.036 308 S CB 0.742 63.449 63.200 -0.823 0.000 1.014 308 S HN 0.644 nan 8.310 nan 0.000 0.522 309 E N 3.579 123.623 120.200 -0.260 0.000 2.360 309 E HA 0.169 4.519 4.350 -0.000 0.000 0.269 309 E C -2.137 174.437 176.600 -0.043 0.000 1.022 309 E CA -1.844 54.491 56.400 -0.109 0.000 0.887 309 E CB 0.097 29.747 29.700 -0.084 0.000 0.990 309 E HN 0.337 nan 8.360 nan 0.000 0.426 310 P HA -0.008 nan 4.420 nan 0.000 0.280 310 P C 0.855 178.229 177.300 0.124 0.000 1.300 310 P CA -0.031 63.119 63.100 0.084 0.000 0.785 310 P CB 0.895 32.629 31.700 0.056 0.000 0.874 311 T N 3.228 117.800 114.554 0.030 0.000 2.668 311 T HA -0.284 4.066 4.350 -0.000 0.000 0.265 311 T C 1.549 176.274 174.700 0.042 0.000 1.041 311 T CA 2.591 64.697 62.100 0.011 0.000 1.160 311 T CB -0.466 68.364 68.868 -0.063 0.000 0.857 311 T HN 0.638 nan 8.240 nan 0.000 0.455 312 E N -0.170 120.034 120.200 0.006 0.000 2.110 312 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 312 E C 2.026 178.552 176.600 -0.124 0.000 0.988 312 E CA 1.031 57.412 56.400 -0.031 0.000 0.804 312 E CB -0.150 29.530 29.700 -0.033 0.000 0.745 312 E HN 0.324 nan 8.360 nan 0.000 0.458 313 K N -0.028 120.289 120.400 -0.139 0.000 2.417 313 K HA 0.071 4.391 4.320 -0.000 0.000 0.196 313 K C 0.480 176.764 176.600 -0.526 0.000 1.023 313 K CA 0.278 56.389 56.287 -0.293 0.000 1.122 313 K CB 0.380 32.712 32.500 -0.280 0.000 0.850 313 K HN 0.440 nan 8.250 nan 0.000 0.521 314 H N -1.961 117.021 119.070 -0.148 0.000 3.398 314 H HA 0.111 4.667 4.556 -0.000 0.000 0.260 314 H C -0.671 174.682 175.328 0.043 0.000 1.189 314 H CA -0.307 55.634 56.048 -0.179 0.000 1.145 314 H CB 0.613 30.135 29.762 -0.400 0.000 1.599 314 H HN -0.023 nan 8.280 nan 0.000 0.615 315 F N 1.177 121.025 119.950 -0.171 0.000 2.495 315 F HA 0.527 5.054 4.527 -0.000 0.000 0.327 315 F C -1.627 173.948 175.800 -0.375 0.000 1.103 315 F CA -1.319 56.608 58.000 -0.122 0.000 0.949 315 F CB 0.941 39.879 39.000 -0.104 0.000 1.142 315 F HN -0.261 nan 8.300 nan 0.000 0.457 316 F N 4.051 123.499 119.950 -0.837 0.000 2.556 316 F HA 0.391 4.918 4.527 -0.000 0.000 0.314 316 F C -0.202 175.034 175.800 -0.940 0.000 1.106 316 F CA -0.870 56.724 58.000 -0.675 0.000 0.911 316 F CB 1.636 40.485 39.000 -0.253 0.000 1.190 316 F HN 0.376 nan 8.300 nan 0.000 0.448 317 N N 1.517 119.952 118.700 -0.441 0.000 2.399 317 N HA 0.720 5.460 4.740 -0.000 0.000 0.295 317 N C -1.529 173.939 175.510 -0.071 0.000 1.048 317 N CA -0.201 52.692 53.050 -0.262 0.000 0.886 317 N CB 2.210 40.617 38.487 -0.133 0.000 1.185 317 N HN 0.343 nan 8.380 nan 0.000 0.487 318 V N 1.294 121.193 119.914 -0.024 0.000 2.841 318 V HA 0.215 4.335 4.120 -0.000 0.000 0.310 318 V C 1.267 177.381 176.094 0.033 0.000 1.090 318 V CA -0.648 61.652 62.300 0.000 0.000 0.930 318 V CB 1.830 33.636 31.823 -0.030 0.000 1.014 318 V HN 0.831 nan 8.190 nan 0.000 0.425 319 S N 1.485 117.203 115.700 0.030 0.000 2.383 319 S HA -0.009 4.461 4.470 -0.000 0.000 0.227 319 S C 0.401 175.026 174.600 0.042 0.000 1.026 319 S CA 1.129 59.353 58.200 0.041 0.000 0.981 319 S CB -0.185 63.035 63.200 0.033 0.000 0.818 319 S HN 0.977 nan 8.310 nan 0.000 0.472 320 D N -0.929 119.488 120.400 0.029 0.000 2.692 320 D HA 0.240 4.880 4.640 -0.000 0.000 0.290 320 D C -0.061 176.243 176.300 0.008 0.000 1.281 320 D CA -0.568 53.449 54.000 0.029 0.000 0.804 320 D CB 0.748 41.570 40.800 0.036 0.000 1.331 320 D HN -0.138 nan 8.370 nan 0.000 0.432 321 E N -0.194 120.013 120.200 0.012 0.000 2.136 321 E HA -0.158 4.192 4.350 -0.000 0.000 0.202 321 E C 1.952 178.533 176.600 -0.032 0.000 1.019 321 E CA 1.321 57.709 56.400 -0.020 0.000 0.819 321 E CB -0.171 29.527 29.700 -0.002 0.000 0.739 321 E HN 0.369 nan 8.360 nan 0.000 0.458 322 L N -0.176 121.041 121.223 -0.010 0.000 2.012 322 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 322 L C 2.219 179.087 176.870 -0.004 0.000 1.073 322 L CA 1.985 56.820 54.840 -0.008 0.000 0.748 322 L CB -1.584 40.477 42.059 0.003 0.000 0.891 322 L HN 0.173 nan 8.230 nan 0.000 0.431 323 A N -0.790 122.029 122.820 -0.002 0.000 2.216 323 A HA -0.094 4.226 4.320 -0.000 0.000 0.214 323 A C 2.370 179.954 177.584 0.001 0.000 1.160 323 A CA 0.513 52.552 52.037 0.003 0.000 0.725 323 A CB -0.493 18.511 19.000 0.007 0.000 0.784 323 A HN 0.373 nan 8.150 nan 0.000 0.472 324 L N -0.123 121.086 121.223 -0.023 0.000 2.021 324 L HA -0.292 4.048 4.340 -0.000 0.000 0.215 324 L C 2.764 179.725 176.870 0.150 0.000 1.074 324 L CA 2.008 56.825 54.840 -0.039 0.000 0.760 324 L CB -0.830 41.121 42.059 -0.180 0.000 0.889 324 L HN 0.495 nan 8.230 nan 0.000 0.433 325 V N -2.807 117.188 119.914 0.135 0.000 2.282 325 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 325 V C 2.178 178.296 176.094 0.041 0.000 1.057 325 V CA 2.164 64.520 62.300 0.093 0.000 1.032 325 V CB -2.122 29.719 31.823 0.029 0.000 0.645 325 V HN 0.681 nan 8.190 nan 0.000 0.447 326 T N -2.896 111.675 114.554 0.029 0.000 3.816 326 T HA 0.169 4.519 4.350 -0.000 0.000 0.256 326 T C 0.986 175.698 174.700 0.019 0.000 1.117 326 T CA 1.472 63.583 62.100 0.017 0.000 0.973 326 T CB -0.733 68.147 68.868 0.019 0.000 1.070 326 T HN 0.623 nan 8.240 nan 0.000 0.604 327 I N -0.653 119.920 120.570 0.005 0.000 5.046 327 I HA 0.040 4.210 4.170 -0.000 0.000 0.341 327 I C 2.010 178.036 176.117 -0.152 0.000 1.257 327 I CA 0.240 61.506 61.300 -0.057 0.000 1.421 327 I CB 0.679 38.626 38.000 -0.088 0.000 1.495 327 I HN 0.229 nan 8.210 nan 0.000 0.518 328 V N -0.473 119.382 119.914 -0.099 0.000 2.380 328 V HA -0.310 3.810 4.120 -0.000 0.000 0.251 328 V C 2.229 178.218 176.094 -0.174 0.000 1.063 328 V CA 2.263 64.440 62.300 -0.205 0.000 1.055 328 V CB -0.957 30.713 31.823 -0.253 0.000 0.657 328 V HN 0.382 nan 8.190 nan 0.000 0.455 329 K N 0.830 121.168 120.400 -0.103 0.000 1.985 329 K HA -0.093 4.227 4.320 -0.000 0.000 0.210 329 K C 2.350 178.925 176.600 -0.041 0.000 1.047 329 K CA 1.750 57.999 56.287 -0.063 0.000 0.932 329 K CB -0.591 31.893 32.500 -0.027 0.000 0.716 329 K HN 0.566 nan 8.250 nan 0.000 0.439 330 A N 1.672 124.489 122.820 -0.005 0.000 1.902 330 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 330 A C 2.163 179.786 177.584 0.065 0.000 1.181 330 A CA 1.289 53.386 52.037 0.100 0.000 0.623 330 A CB -0.701 18.462 19.000 0.271 0.000 0.818 330 A HN 0.448 nan 8.150 nan 0.000 0.443 331 L N -0.583 120.492 121.223 -0.247 0.000 1.989 331 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 331 L C 2.612 179.334 176.870 -0.247 0.000 1.071 331 L CA 1.731 56.317 54.840 -0.424 0.000 0.749 331 L CB -0.851 40.818 42.059 -0.651 0.000 0.890 331 L HN 0.457 nan 8.230 nan 0.000 0.431 332 G N 0.062 108.736 108.800 -0.210 0.000 2.491 332 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 332 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 332 G C 1.298 176.148 174.900 -0.084 0.000 1.180 332 G CA 1.029 46.031 45.100 -0.163 0.000 0.774 332 G HN 0.706 nan 8.290 nan 0.000 0.562 333 E N 0.060 120.250 120.200 -0.017 0.000 2.107 333 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 333 E C 2.422 179.082 176.600 0.101 0.000 0.982 333 E CA 0.713 57.152 56.400 0.064 0.000 0.809 333 E CB -0.301 29.442 29.700 0.071 0.000 0.756 333 E HN 0.398 nan 8.360 nan 0.000 0.459 334 R N 0.876 121.423 120.500 0.078 0.000 2.091 334 R HA -0.062 4.278 4.340 -0.000 0.000 0.238 334 R C 2.439 178.720 176.300 -0.032 0.000 1.136 334 R CA 1.671 57.845 56.100 0.122 0.000 0.959 334 R CB -0.365 30.111 30.300 0.292 0.000 0.856 334 R HN 0.443 nan 8.270 nan 0.000 0.437 335 I N 1.126 121.518 120.570 -0.296 0.000 3.111 335 I HA -0.028 4.142 4.170 -0.000 0.000 0.272 335 I C -0.373 175.402 176.117 -0.570 0.000 1.268 335 I CA 0.053 61.005 61.300 -0.580 0.000 1.467 335 I CB -0.174 37.353 38.000 -0.790 0.000 1.087 335 I HN 0.165 nan 8.210 nan 0.000 0.467 336 F N 0.000 119.938 119.950 -0.020 0.000 2.286 336 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 336 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 336 F CB 0.000 39.018 39.000 0.031 0.000 1.145 336 F HN 0.000 nan 8.300 nan 0.000 0.574