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 1d0g_1_A DATA FIRST_RESID 119 DATA SEQUENCE PQRVAAHITG TRGXXXXXXX XXXXXEKALG RKINSWESSR SGHSFLSNLH DATA SEQUENCE LRNGELVIHE KGFYYIYSQT YFRFQEEIKE NTKNDKQMVQ YIYKYTSYPD DATA SEQUENCE PILLMKSARN SCWSKDAEYG LYSIYQGGIF ELKENDRIFV SVTNEHLIDM DATA SEQUENCE DHEASFFGAF LVG 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 119 P HA 0.000 nan 4.420 nan 0.000 0.216 119 P C 0.000 177.327 177.300 0.045 0.000 1.155 119 P CA 0.000 63.118 63.100 0.030 0.000 0.800 119 P CB 0.000 31.712 31.700 0.021 0.000 0.726 120 Q N 0.178 120.002 119.800 0.039 0.000 2.159 120 Q HA 0.280 4.621 4.340 0.003 0.000 0.217 120 Q C 0.033 176.066 176.000 0.056 0.000 0.818 120 Q CA 0.147 55.980 55.803 0.049 0.000 1.008 120 Q CB 1.374 30.133 28.738 0.035 0.000 1.148 120 Q HN 0.339 nan 8.270 nan 0.000 0.491 121 R N 0.122 120.656 120.500 0.057 0.000 2.357 121 R HA 0.375 4.717 4.340 0.003 0.000 0.296 121 R C -0.299 176.073 176.300 0.120 0.000 1.052 121 R CA -0.126 56.015 56.100 0.070 0.000 0.988 121 R CB 1.233 31.556 30.300 0.038 0.000 1.025 121 R HN -0.215 nan 8.270 nan 0.000 0.469 122 V N 2.435 122.437 119.914 0.147 0.000 2.257 122 V HA 0.723 4.845 4.120 0.003 0.000 0.269 122 V C -0.223 176.042 176.094 0.284 0.000 1.040 122 V CA -0.473 61.947 62.300 0.199 0.000 0.813 122 V CB 0.603 32.543 31.823 0.196 0.000 1.065 122 V HN 0.942 nan 8.190 nan 0.000 0.457 123 A N 3.511 126.517 122.820 0.309 0.000 2.599 123 A HA 1.062 5.383 4.320 0.003 0.000 0.290 123 A C -0.872 176.858 177.584 0.243 0.000 1.101 123 A CA -0.175 52.091 52.037 0.381 0.000 0.674 123 A CB 2.038 21.323 19.000 0.475 0.000 1.277 123 A HN 1.753 nan 8.150 nan 0.000 0.419 124 A N -0.041 122.750 122.820 -0.048 0.000 2.577 124 A HA 0.708 5.029 4.320 0.003 0.000 0.297 124 A C -1.481 175.732 177.584 -0.619 0.000 1.060 124 A CA -0.164 51.500 52.037 -0.623 0.000 0.697 124 A CB 1.086 19.828 19.000 -0.431 0.000 1.281 124 A HN 2.037 nan 8.150 nan 0.000 0.402 125 H N 1.200 119.647 119.070 -1.039 0.000 3.108 125 H HA 0.660 5.218 4.556 0.002 0.000 0.329 125 H C -0.897 174.192 175.328 -0.398 0.000 0.978 125 H CA -0.326 55.421 56.048 -0.502 0.000 1.413 125 H CB 0.796 30.426 29.762 -0.221 0.000 1.670 125 H HN 0.887 nan 8.280 nan 0.000 0.512 126 I N 2.175 122.400 120.570 -0.575 0.000 2.740 126 I HA 0.820 4.992 4.170 0.003 0.000 0.303 126 I C -0.841 175.147 176.117 -0.215 0.000 1.044 126 I CA -0.794 60.304 61.300 -0.336 0.000 1.064 126 I CB 2.483 40.285 38.000 -0.329 0.000 1.249 126 I HN 0.632 nan 8.210 nan 0.000 0.433 127 T N 0.922 115.582 114.554 0.177 0.000 2.841 127 T HA 0.818 5.169 4.350 0.003 0.000 0.296 127 T C -0.102 174.947 174.700 0.583 0.000 1.166 127 T CA -0.325 62.081 62.100 0.509 0.000 1.007 127 T CB 1.459 70.585 68.868 0.429 0.000 1.253 127 T HN 1.005 nan 8.240 nan 0.000 0.511 128 G N -0.194 108.915 108.800 0.515 0.000 3.039 128 G HA2 0.722 4.683 3.960 0.003 0.000 0.159 128 G HA3 0.722 4.683 3.960 0.003 0.000 0.159 128 G C -1.019 173.989 174.900 0.180 0.000 1.284 128 G CA -0.791 44.454 45.100 0.241 0.000 0.996 128 G HN 0.969 nan 8.290 nan 0.000 0.592 129 T N -0.383 114.226 114.554 0.091 0.000 2.982 129 T HA 0.365 4.716 4.350 0.003 0.000 0.321 129 T C -0.584 174.145 174.700 0.048 0.000 1.229 129 T CA -0.693 61.465 62.100 0.097 0.000 1.044 129 T CB 2.148 71.066 68.868 0.083 0.000 1.184 129 T HN 0.436 nan 8.240 nan 0.000 0.477 130 R N 2.005 122.540 120.500 0.057 0.000 2.435 130 R HA 0.303 4.645 4.340 0.003 0.000 0.325 130 R C 1.006 177.316 176.300 0.017 0.000 1.149 130 R CA -0.065 56.050 56.100 0.026 0.000 0.995 130 R CB -0.472 29.848 30.300 0.033 0.000 1.008 130 R HN 0.880 nan 8.270 nan 0.000 0.470 145 K N 1.419 121.774 120.400 -0.074 0.000 2.577 145 K HA 0.377 4.699 4.320 0.003 0.000 0.210 145 K C -0.314 176.187 176.600 -0.164 0.000 1.048 145 K CA 0.000 56.237 56.287 -0.084 0.000 1.188 145 K CB 0.718 33.194 32.500 -0.040 0.000 0.910 145 K HN 0.057 nan 8.250 nan 0.000 0.483 146 A N 0.679 123.344 122.820 -0.257 0.000 2.320 146 A HA 0.523 4.845 4.320 0.003 0.000 0.334 146 A C -0.397 177.038 177.584 -0.248 0.000 1.147 146 A CA -0.756 51.007 52.037 -0.457 0.000 0.820 146 A CB 0.666 19.169 19.000 -0.830 0.000 1.218 146 A HN 0.238 nan 8.150 nan 0.000 0.482 147 L N 1.657 122.728 121.223 -0.253 0.000 2.452 147 L HA 0.496 4.837 4.340 0.003 0.000 0.267 147 L C 1.420 178.177 176.870 -0.188 0.000 1.188 147 L CA 1.038 55.682 54.840 -0.327 0.000 0.821 147 L CB 0.087 41.707 42.059 -0.731 0.000 1.102 147 L HN 1.316 nan 8.230 nan 0.000 0.470 148 G N 2.547 111.347 108.800 0.000 0.000 2.569 148 G HA2 -0.265 3.697 3.960 0.003 0.000 0.259 148 G HA3 -0.265 3.697 3.960 0.003 0.000 0.259 148 G C -0.382 174.566 174.900 0.080 0.000 1.263 148 G CA -0.278 44.904 45.100 0.137 0.000 0.928 148 G HN 0.649 nan 8.290 nan 0.000 0.572 149 R N -0.251 120.313 120.500 0.106 0.000 2.628 149 R HA 0.510 4.852 4.340 0.003 0.000 0.288 149 R C -0.032 176.302 176.300 0.057 0.000 0.980 149 R CA -0.797 55.332 56.100 0.047 0.000 0.891 149 R CB 2.060 32.373 30.300 0.022 0.000 1.188 149 R HN 0.692 nan 8.270 nan 0.000 0.450 150 K N 3.465 123.873 120.400 0.012 0.000 2.412 150 K HA 0.143 4.464 4.320 0.003 0.000 0.281 150 K C -0.404 176.163 176.600 -0.055 0.000 1.027 150 K CA -0.063 56.230 56.287 0.010 0.000 0.989 150 K CB 0.479 32.870 32.500 -0.181 0.000 0.935 150 K HN 0.512 nan 8.250 nan 0.000 0.475 151 I N 5.197 125.731 120.570 -0.060 0.000 2.379 151 I HA -0.005 4.167 4.170 0.003 0.000 0.290 151 I C 0.429 176.374 176.117 -0.286 0.000 1.063 151 I CA -0.344 60.786 61.300 -0.283 0.000 1.351 151 I CB 0.464 38.156 38.000 -0.512 0.000 1.410 151 I HN 0.756 nan 8.210 nan 0.000 0.505 152 N N 2.452 121.000 118.700 -0.253 0.000 2.177 152 N HA -0.062 4.680 4.740 0.003 0.000 0.218 152 N C 0.699 176.141 175.510 -0.113 0.000 1.182 152 N CA -0.262 52.718 53.050 -0.117 0.000 0.882 152 N CB 0.215 38.663 38.487 -0.064 0.000 1.052 152 N HN 0.455 nan 8.380 nan 0.000 0.519 153 S N -1.356 114.185 115.700 -0.264 0.000 2.710 153 S HA 0.183 4.655 4.470 0.003 0.000 0.224 153 S C -0.032 174.537 174.600 -0.051 0.000 0.948 153 S CA -0.940 57.165 58.200 -0.159 0.000 0.949 153 S CB -0.855 62.228 63.200 -0.195 0.000 0.778 153 S HN 0.318 nan 8.310 nan 0.000 0.498 154 W N 2.782 124.115 121.300 0.056 0.000 2.093 154 W HA 0.452 5.113 4.660 0.002 0.000 0.352 154 W C 0.775 177.330 176.519 0.060 0.000 1.294 154 W CA -0.783 56.607 57.345 0.074 0.000 1.290 154 W CB 0.370 29.896 29.460 0.110 0.000 1.149 154 W HN 0.344 nan 8.180 nan 0.000 0.606 155 E N -0.653 119.738 120.200 0.318 0.000 2.412 155 E HA 0.486 4.838 4.350 0.003 0.000 0.279 155 E C -1.447 175.234 176.600 0.134 0.000 0.984 155 E CA -1.173 55.338 56.400 0.185 0.000 0.788 155 E CB 1.335 31.118 29.700 0.138 0.000 1.277 155 E HN 0.179 nan 8.360 nan 0.000 0.455 156 S N 1.133 116.894 115.700 0.102 0.000 2.537 156 S HA 0.699 5.170 4.470 0.003 0.000 0.275 156 S C -0.536 174.112 174.600 0.080 0.000 1.272 156 S CA -0.065 58.185 58.200 0.083 0.000 1.050 156 S CB 0.632 63.881 63.200 0.082 0.000 0.961 156 S HN 1.053 nan 8.310 nan 0.000 0.496 157 S N 1.185 116.935 115.700 0.085 0.000 2.779 157 S HA 0.023 4.495 4.470 0.003 0.000 0.257 157 S C -0.832 173.810 174.600 0.069 0.000 0.634 157 S CA -0.957 57.285 58.200 0.072 0.000 1.183 157 S CB 0.162 63.392 63.200 0.050 0.000 1.457 157 S HN 0.794 nan 8.310 nan 0.000 0.535 158 R N 1.050 121.585 120.500 0.059 0.000 2.935 158 R HA 0.376 4.718 4.340 0.003 0.000 0.354 158 R C 1.034 177.305 176.300 -0.047 0.000 1.206 158 R CA 0.428 56.556 56.100 0.045 0.000 1.082 158 R CB -0.163 30.206 30.300 0.115 0.000 1.431 158 R HN 0.769 nan 8.270 nan 0.000 0.582 159 S N -1.395 114.250 115.700 -0.092 0.000 2.558 159 S HA 0.084 4.556 4.470 0.003 0.000 0.217 159 S C 1.053 175.442 174.600 -0.351 0.000 0.975 159 S CA 0.752 58.867 58.200 -0.142 0.000 0.912 159 S CB 0.369 63.527 63.200 -0.070 0.000 0.776 159 S HN 0.521 nan 8.310 nan 0.000 0.526 160 G N -0.513 108.026 108.800 -0.436 0.000 4.100 160 G HA2 0.347 4.308 3.960 0.003 0.000 0.294 160 G HA3 0.347 4.308 3.960 0.003 0.000 0.294 160 G C -0.206 174.365 174.900 -0.549 0.000 1.040 160 G CA -0.477 44.069 45.100 -0.924 0.000 0.829 160 G HN 0.659 nan 8.290 nan 0.000 0.505 161 H N 0.099 119.099 119.070 -0.118 0.000 2.839 161 H HA -0.203 4.355 4.556 0.003 0.000 0.298 161 H C 0.324 175.786 175.328 0.223 0.000 1.224 161 H CA 0.313 56.403 56.048 0.070 0.000 1.144 161 H CB -1.864 27.958 29.762 0.100 0.000 1.372 161 H HN 0.503 nan 8.280 nan 0.000 0.408 162 S N 0.483 116.345 115.700 0.270 0.000 2.513 162 S HA 0.766 5.237 4.470 0.003 0.000 0.299 162 S C -0.408 174.342 174.600 0.249 0.000 1.087 162 S CA -0.766 57.576 58.200 0.236 0.000 1.012 162 S CB 2.455 65.728 63.200 0.121 0.000 1.044 162 S HN 0.427 nan 8.310 nan 0.000 0.485 163 F N -0.288 119.726 119.950 0.107 0.000 2.662 163 F HA 0.843 5.371 4.527 0.002 0.000 0.312 163 F C -2.154 173.674 175.800 0.048 0.000 1.113 163 F CA -1.546 56.495 58.000 0.070 0.000 0.951 163 F CB 1.104 40.141 39.000 0.063 0.000 1.344 163 F HN 0.514 nan 8.300 nan 0.000 0.462 164 L N 2.228 123.555 121.223 0.173 0.000 2.409 164 L HA 0.583 4.925 4.340 0.003 0.000 0.272 164 L C -0.713 176.308 176.870 0.252 0.000 0.980 164 L CA -0.736 54.140 54.840 0.060 0.000 0.826 164 L CB 2.155 44.235 42.059 0.036 0.000 1.268 164 L HN 0.855 nan 8.230 nan 0.000 0.407 165 S N 4.010 119.862 115.700 0.253 0.000 2.539 165 S HA 0.383 4.855 4.470 0.003 0.000 0.235 165 S C -0.115 174.571 174.600 0.145 0.000 1.326 165 S CA -0.425 57.917 58.200 0.237 0.000 1.183 165 S CB 0.003 63.389 63.200 0.310 0.000 1.073 165 S HN 0.755 nan 8.310 nan 0.000 0.480 166 N N 1.701 120.468 118.700 0.111 0.000 2.862 166 N HA -0.120 4.622 4.740 0.003 0.000 0.248 166 N C -1.369 173.975 175.510 -0.276 0.000 1.116 166 N CA 0.891 53.998 53.050 0.095 0.000 0.727 166 N CB -1.342 37.235 38.487 0.150 0.000 1.083 166 N HN 0.564 nan 8.380 nan 0.000 0.555 167 L N -0.264 120.717 121.223 -0.405 0.000 2.671 167 L HA 0.509 4.851 4.340 0.003 0.000 0.259 167 L C 0.017 176.753 176.870 -0.222 0.000 1.021 167 L CA -0.756 53.691 54.840 -0.655 0.000 0.871 167 L CB 1.764 43.605 42.059 -0.363 0.000 1.472 167 L HN 0.267 nan 8.230 nan 0.000 0.410 168 H N -0.096 118.864 119.070 -0.182 0.000 2.966 168 H HA 0.698 5.255 4.556 0.003 0.000 0.330 168 H C -1.923 173.399 175.328 -0.010 0.000 1.292 168 H CA -0.970 55.074 56.048 -0.007 0.000 1.127 168 H CB 1.977 31.817 29.762 0.130 0.000 1.863 168 H HN 0.467 nan 8.280 nan 0.000 0.543 169 L N 1.427 122.744 121.223 0.156 0.000 2.307 169 L HA 0.547 4.889 4.340 0.003 0.000 0.284 169 L C -0.528 176.460 176.870 0.197 0.000 1.023 169 L CA -0.321 54.580 54.840 0.102 0.000 0.810 169 L CB 1.118 43.239 42.059 0.104 0.000 1.231 169 L HN 0.743 nan 8.230 nan 0.000 0.423 170 R N 3.346 123.928 120.500 0.136 0.000 2.531 170 R HA 0.393 4.735 4.340 0.003 0.000 0.293 170 R C -0.671 175.682 176.300 0.089 0.000 1.124 170 R CA -0.335 55.847 56.100 0.135 0.000 0.945 170 R CB 0.223 30.620 30.300 0.161 0.000 1.195 170 R HN 0.750 nan 8.270 nan 0.000 0.433 171 N N 3.021 121.764 118.700 0.072 0.000 2.740 171 N HA -0.226 4.515 4.740 0.003 0.000 0.248 171 N C 0.455 176.004 175.510 0.064 0.000 1.062 171 N CA 0.855 53.927 53.050 0.036 0.000 0.704 171 N CB -0.744 37.734 38.487 -0.016 0.000 0.968 171 N HN 1.058 nan 8.380 nan 0.000 0.547 172 G N -0.972 107.919 108.800 0.152 0.000 2.166 172 G HA2 -0.357 3.604 3.960 0.003 0.000 0.260 172 G HA3 -0.357 3.604 3.960 0.003 0.000 0.260 172 G C -0.237 174.887 174.900 0.375 0.000 0.986 172 G CA 0.857 46.136 45.100 0.299 0.000 0.683 172 G HN 0.623 nan 8.290 nan 0.000 0.527 173 E N -0.568 119.783 120.200 0.251 0.000 2.183 173 E HA 0.600 4.952 4.350 0.003 0.000 0.271 173 E C 0.098 176.781 176.600 0.139 0.000 0.919 173 E CA -0.879 55.690 56.400 0.281 0.000 0.781 173 E CB 1.697 31.538 29.700 0.234 0.000 1.140 173 E HN 0.203 nan 8.360 nan 0.000 0.402 174 L N 3.163 124.448 121.223 0.104 0.000 2.281 174 L HA 0.226 4.568 4.340 0.003 0.000 0.285 174 L C -0.624 176.134 176.870 -0.187 0.000 1.074 174 L CA -0.657 54.090 54.840 -0.155 0.000 0.817 174 L CB 0.825 42.655 42.059 -0.382 0.000 1.168 174 L HN 0.266 nan 8.230 nan 0.000 0.434 175 V N 5.204 124.916 119.914 -0.337 0.000 2.407 175 V HA 0.292 4.414 4.120 0.003 0.000 0.278 175 V C 0.503 176.421 176.094 -0.294 0.000 1.037 175 V CA -0.640 61.458 62.300 -0.337 0.000 0.900 175 V CB 1.551 33.002 31.823 -0.621 0.000 0.983 175 V HN 0.413 nan 8.190 nan 0.000 0.459 176 I N 4.560 125.034 120.570 -0.160 0.000 2.519 176 I HA 0.287 4.459 4.170 0.003 0.000 0.287 176 I C 1.094 177.305 176.117 0.156 0.000 1.047 176 I CA 0.336 61.553 61.300 -0.138 0.000 1.381 176 I CB 0.644 38.533 38.000 -0.185 0.000 1.417 176 I HN 0.766 nan 8.210 nan 0.000 0.540 177 H N 2.588 121.683 119.070 0.042 0.000 2.481 177 H HA 0.255 4.813 4.556 0.002 0.000 0.291 177 H C 0.053 175.441 175.328 0.101 0.000 1.009 177 H CA -0.097 56.004 56.048 0.087 0.000 1.282 177 H CB 1.105 30.932 29.762 0.108 0.000 1.457 177 H HN 0.521 nan 8.280 nan 0.000 0.525 178 E N 2.346 122.712 120.200 0.276 0.000 2.151 178 E HA 0.126 4.477 4.350 0.003 0.000 0.275 178 E C -0.726 176.027 176.600 0.255 0.000 0.936 178 E CA -0.505 56.026 56.400 0.218 0.000 0.777 178 E CB 2.359 32.175 29.700 0.193 0.000 1.108 178 E HN 0.182 nan 8.360 nan 0.000 0.401 179 K N 1.982 122.480 120.400 0.163 0.000 2.295 179 K HA 0.419 4.741 4.320 0.003 0.000 0.270 179 K C 0.046 176.692 176.600 0.077 0.000 1.011 179 K CA 0.244 56.620 56.287 0.149 0.000 0.953 179 K CB 0.646 33.189 32.500 0.072 0.000 0.956 179 K HN 0.643 nan 8.250 nan 0.000 0.477 180 G N 1.880 110.718 108.800 0.064 0.000 2.343 180 G HA2 0.127 4.088 3.960 0.003 0.000 0.289 180 G HA3 0.127 4.088 3.960 0.003 0.000 0.289 180 G C -1.740 173.090 174.900 -0.116 0.000 1.295 180 G CA -1.038 43.939 45.100 -0.205 0.000 0.869 180 G HN 0.343 nan 8.290 nan 0.000 0.522 181 F N 1.033 120.916 119.950 -0.110 0.000 2.444 181 F HA 0.583 5.111 4.527 0.002 0.000 0.360 181 F C -0.092 175.577 175.800 -0.218 0.000 1.106 181 F CA -0.677 57.278 58.000 -0.075 0.000 1.170 181 F CB 0.376 39.342 39.000 -0.058 0.000 1.113 181 F HN 0.249 nan 8.300 nan 0.000 0.521 182 Y N 2.868 123.300 120.300 0.220 0.000 2.328 182 Y HA 0.247 4.798 4.550 0.002 0.000 0.336 182 Y C -0.450 175.454 175.900 0.007 0.000 0.960 182 Y CA -1.216 56.935 58.100 0.085 0.000 1.134 182 Y CB 1.111 39.603 38.460 0.053 0.000 1.166 182 Y HN 0.488 nan 8.280 nan 0.000 0.464 183 Y N 5.300 125.490 120.300 -0.182 0.000 2.486 183 Y HA 0.509 5.061 4.550 0.002 0.000 0.348 183 Y C -0.772 175.037 175.900 -0.152 0.000 1.000 183 Y CA -0.600 57.333 58.100 -0.277 0.000 1.253 183 Y CB 0.008 38.045 38.460 -0.705 0.000 1.140 183 Y HN 0.471 nan 8.280 nan 0.000 0.526 184 I N 8.259 128.607 120.570 -0.370 0.000 2.460 184 I HA 0.379 4.550 4.170 0.003 0.000 0.298 184 I C -1.047 174.872 176.117 -0.330 0.000 0.989 184 I CA -1.016 60.134 61.300 -0.250 0.000 1.173 184 I CB 1.292 39.223 38.000 -0.115 0.000 1.338 184 I HN 0.636 nan 8.210 nan 0.000 0.456 185 Y N 2.666 122.873 120.300 -0.154 0.000 2.638 185 Y HA 0.805 5.356 4.550 0.002 0.000 0.335 185 Y C -0.923 175.002 175.900 0.042 0.000 1.155 185 Y CA -1.167 56.846 58.100 -0.146 0.000 1.046 185 Y CB 1.637 40.145 38.460 0.079 0.000 1.303 185 Y HN 0.463 nan 8.280 nan 0.000 0.460 186 S N 1.124 116.817 115.700 -0.012 0.000 2.535 186 S HA 0.417 4.889 4.470 0.003 0.000 0.272 186 S C -2.086 172.444 174.600 -0.116 0.000 1.149 186 S CA -0.624 57.584 58.200 0.014 0.000 0.888 186 S CB 1.821 64.981 63.200 -0.067 0.000 1.110 186 S HN 0.939 nan 8.310 nan 0.000 0.463 187 Q N 1.988 121.650 119.800 -0.231 0.000 2.333 187 Q HA 0.682 5.024 4.340 0.003 0.000 0.267 187 Q C -1.213 174.672 176.000 -0.192 0.000 1.012 187 Q CA -0.561 55.065 55.803 -0.295 0.000 0.824 187 Q CB 1.611 29.921 28.738 -0.714 0.000 1.290 187 Q HN 0.733 nan 8.270 nan 0.000 0.449 188 T N 1.195 115.734 114.554 -0.025 0.000 2.840 188 T HA 0.274 4.626 4.350 0.003 0.000 0.287 188 T C -1.193 173.553 174.700 0.077 0.000 0.991 188 T CA -0.594 61.498 62.100 -0.013 0.000 0.964 188 T CB 0.728 69.564 68.868 -0.054 0.000 0.954 188 T HN 0.503 nan 8.240 nan 0.000 0.438 189 Y N 4.315 124.546 120.300 -0.115 0.000 2.477 189 Y HA 0.531 5.082 4.550 0.002 0.000 0.349 189 Y C -1.262 174.579 175.900 -0.097 0.000 0.977 189 Y CA -2.508 55.578 58.100 -0.025 0.000 1.214 189 Y CB -0.287 38.169 38.460 -0.007 0.000 1.124 189 Y HN 0.656 nan 8.280 nan 0.000 0.521 190 F N 6.186 126.242 119.950 0.175 0.000 2.420 190 F HA 0.458 4.987 4.527 0.003 0.000 0.352 190 F C 0.405 176.129 175.800 -0.126 0.000 1.108 190 F CA -0.150 57.873 58.000 0.038 0.000 1.162 190 F CB 0.893 39.983 39.000 0.150 0.000 1.118 190 F HN 0.398 nan 8.300 nan 0.000 0.510 191 R N 5.068 125.485 120.500 -0.137 0.000 2.533 191 R HA 0.643 4.985 4.340 0.003 0.000 0.288 191 R C -2.051 174.241 176.300 -0.013 0.000 1.039 191 R CA -0.577 55.334 56.100 -0.314 0.000 0.909 191 R CB 1.014 30.850 30.300 -0.773 0.000 1.195 191 R HN 0.530 nan 8.270 nan 0.000 0.438 192 F N 0.464 120.423 119.950 0.014 0.000 2.641 192 F HA 0.385 4.913 4.527 0.002 0.000 0.308 192 F C -1.196 174.662 175.800 0.097 0.000 1.105 192 F CA -0.923 57.099 58.000 0.038 0.000 0.964 192 F CB 2.127 41.156 39.000 0.049 0.000 1.294 192 F HN 0.487 nan 8.300 nan 0.000 0.442 193 Q N 2.459 122.462 119.800 0.338 0.000 2.842 193 Q HA 0.243 4.584 4.340 0.003 0.000 0.323 193 Q C -0.656 175.523 176.000 0.298 0.000 1.111 193 Q CA -0.500 55.465 55.803 0.271 0.000 1.047 193 Q CB 0.453 29.269 28.738 0.130 0.000 1.280 193 Q HN 0.551 nan 8.270 nan 0.000 0.475 194 E N 0.899 121.364 120.200 0.442 0.000 2.408 194 E HA 0.043 4.395 4.350 0.003 0.000 0.259 194 E C -0.600 176.092 176.600 0.153 0.000 1.110 194 E CA 0.209 56.754 56.400 0.241 0.000 0.929 194 E CB 0.946 30.752 29.700 0.177 0.000 0.971 194 E HN 0.347 nan 8.360 nan 0.000 0.438 195 E N 0.686 120.934 120.200 0.081 0.000 2.224 195 E HA 0.244 4.595 4.350 0.003 0.000 0.265 195 E C -1.015 175.603 176.600 0.031 0.000 0.878 195 E CA -0.824 55.611 56.400 0.058 0.000 0.759 195 E CB 0.635 30.362 29.700 0.045 0.000 1.164 195 E HN 0.270 nan 8.360 nan 0.000 0.414 196 I N 2.375 122.964 120.570 0.032 0.000 2.818 196 I HA 0.062 4.234 4.170 0.003 0.000 0.285 196 I C 0.128 176.250 176.117 0.009 0.000 1.160 196 I CA 0.193 61.504 61.300 0.019 0.000 1.370 196 I CB -0.532 37.484 38.000 0.027 0.000 1.440 196 I HN 0.207 nan 8.210 nan 0.000 0.555 197 K N 5.271 125.669 120.400 -0.004 0.000 2.322 197 K HA 0.163 4.485 4.320 0.003 0.000 0.283 197 K C 0.686 177.285 176.600 -0.003 0.000 1.042 197 K CA -0.328 55.955 56.287 -0.007 0.000 0.958 197 K CB 1.174 33.662 32.500 -0.020 0.000 0.984 197 K HN 0.521 nan 8.250 nan 0.000 0.473 198 E N 1.462 121.663 120.200 0.001 0.000 1.997 198 E HA -0.229 4.122 4.350 0.003 0.000 0.201 198 E C 0.805 177.407 176.600 0.004 0.000 1.011 198 E CA 1.347 57.749 56.400 0.004 0.000 0.847 198 E CB -0.120 29.583 29.700 0.005 0.000 0.787 198 E HN 0.434 nan 8.360 nan 0.000 0.472 199 N N 0.510 119.210 118.700 0.000 0.000 2.843 199 N HA 0.034 4.776 4.740 0.003 0.000 0.284 199 N C -1.464 174.045 175.510 -0.003 0.000 1.274 199 N CA 0.167 53.217 53.050 0.000 0.000 1.045 199 N CB 0.123 38.609 38.487 -0.001 0.000 1.370 199 N HN 0.073 nan 8.380 nan 0.000 0.525 200 T N -1.404 113.148 114.554 -0.003 0.000 2.802 200 T HA 0.289 4.640 4.350 0.003 0.000 0.311 200 T C -1.338 173.358 174.700 -0.006 0.000 1.405 200 T CA -0.812 61.283 62.100 -0.009 0.000 1.016 200 T CB 0.797 69.653 68.868 -0.021 0.000 1.352 200 T HN 0.031 nan 8.240 nan 0.000 0.498 201 K N 2.172 122.566 120.400 -0.010 0.000 2.185 201 K HA 0.402 4.723 4.320 0.003 0.000 0.271 201 K C 0.602 177.167 176.600 -0.057 0.000 1.013 201 K CA -0.678 55.603 56.287 -0.009 0.000 0.943 201 K CB 0.514 33.016 32.500 0.004 0.000 0.998 201 K HN 0.467 nan 8.250 nan 0.000 0.468 202 N N 1.702 120.350 118.700 -0.087 0.000 2.171 202 N HA -0.039 4.702 4.740 0.003 0.000 0.212 202 N C -0.792 174.545 175.510 -0.288 0.000 1.184 202 N CA 0.122 53.079 53.050 -0.155 0.000 0.888 202 N CB 0.609 39.030 38.487 -0.110 0.000 1.038 202 N HN 0.674 nan 8.380 nan 0.000 0.517 203 D N 1.584 121.754 120.400 -0.383 0.000 2.450 203 D HA 0.019 4.661 4.640 0.003 0.000 0.247 203 D C -0.170 175.853 176.300 -0.460 0.000 1.162 203 D CA 0.585 54.171 54.000 -0.690 0.000 0.879 203 D CB 1.079 41.275 40.800 -1.007 0.000 1.163 203 D HN -0.062 nan 8.370 nan 0.000 0.472 204 K N 2.164 122.271 120.400 -0.488 0.000 2.221 204 K HA 0.247 4.569 4.320 0.003 0.000 0.258 204 K C -0.222 176.158 176.600 -0.366 0.000 0.944 204 K CA -0.686 55.374 56.287 -0.380 0.000 0.823 204 K CB 2.015 34.266 32.500 -0.414 0.000 1.113 204 K HN 0.384 nan 8.250 nan 0.000 0.431 205 Q N 3.171 122.804 119.800 -0.278 0.000 2.425 205 Q HA 0.298 4.640 4.340 0.003 0.000 0.254 205 Q C -0.848 174.956 176.000 -0.327 0.000 1.032 205 Q CA -0.250 55.400 55.803 -0.256 0.000 0.798 205 Q CB 1.333 29.986 28.738 -0.142 0.000 1.210 205 Q HN 0.360 nan 8.270 nan 0.000 0.491 206 M N 3.127 122.414 119.600 -0.521 0.000 2.094 206 M HA 0.325 4.807 4.480 0.003 0.000 0.348 206 M C -0.829 175.090 176.300 -0.635 0.000 1.267 206 M CA -0.464 54.283 55.300 -0.922 0.000 1.125 206 M CB 0.718 32.403 32.600 -1.525 0.000 1.527 206 M HN 0.180 nan 8.290 nan 0.000 0.447 207 V N 2.854 122.541 119.914 -0.379 0.000 2.540 207 V HA 0.417 4.538 4.120 0.003 0.000 0.302 207 V C -0.405 175.543 176.094 -0.243 0.000 1.035 207 V CA -0.813 61.285 62.300 -0.337 0.000 0.873 207 V CB 1.837 33.402 31.823 -0.429 0.000 0.992 207 V HN 0.770 nan 8.190 nan 0.000 0.428 208 Q N 3.047 122.671 119.800 -0.293 0.000 2.322 208 Q HA 0.534 4.875 4.340 0.003 0.000 0.265 208 Q C -2.072 173.697 176.000 -0.385 0.000 0.985 208 Q CA -0.545 55.157 55.803 -0.168 0.000 0.849 208 Q CB 1.574 30.297 28.738 -0.025 0.000 1.274 208 Q HN 0.740 nan 8.270 nan 0.000 0.449 209 Y N 3.202 123.470 120.300 -0.053 0.000 2.393 209 Y HA 0.508 5.059 4.550 0.002 0.000 0.341 209 Y C -0.155 175.576 175.900 -0.281 0.000 0.988 209 Y CA -0.764 57.219 58.100 -0.195 0.000 1.078 209 Y CB 1.613 40.004 38.460 -0.116 0.000 1.203 209 Y HN 0.485 nan 8.280 nan 0.000 0.453 210 I N 4.139 124.528 120.570 -0.302 0.000 2.382 210 I HA 0.320 4.492 4.170 0.003 0.000 0.286 210 I C -1.152 174.604 176.117 -0.601 0.000 1.002 210 I CA -0.671 60.396 61.300 -0.389 0.000 1.135 210 I CB 0.918 38.724 38.000 -0.322 0.000 1.288 210 I HN 0.558 nan 8.210 nan 0.000 0.448 211 Y N 5.156 125.033 120.300 -0.704 0.000 2.567 211 Y HA 0.557 5.109 4.550 0.002 0.000 0.333 211 Y C -0.004 175.482 175.900 -0.691 0.000 1.106 211 Y CA -0.698 56.906 58.100 -0.828 0.000 1.157 211 Y CB 1.919 39.572 38.460 -1.346 0.000 1.277 211 Y HN 0.408 nan 8.280 nan 0.000 0.490 212 K N 0.384 120.627 120.400 -0.261 0.000 2.422 212 K HA 0.538 4.860 4.320 0.003 0.000 0.251 212 K C -2.315 174.269 176.600 -0.026 0.000 0.933 212 K CA -0.843 55.381 56.287 -0.105 0.000 0.798 212 K CB 1.607 34.054 32.500 -0.089 0.000 1.238 212 K HN 0.542 nan 8.250 nan 0.000 0.428 213 Y N 1.271 121.653 120.300 0.137 0.000 2.331 213 Y HA 0.359 4.911 4.550 0.003 0.000 0.338 213 Y C 0.482 176.448 175.900 0.109 0.000 0.992 213 Y CA -0.120 58.073 58.100 0.155 0.000 1.121 213 Y CB 2.389 40.952 38.460 0.171 0.000 1.184 213 Y HN 0.857 nan 8.280 nan 0.000 0.469 214 T N 0.244 114.985 114.554 0.311 0.000 2.735 214 T HA 0.219 4.571 4.350 0.003 0.000 0.262 214 T C 0.259 175.088 174.700 0.217 0.000 0.955 214 T CA -0.346 61.882 62.100 0.212 0.000 1.022 214 T CB 0.530 69.496 68.868 0.163 0.000 1.455 214 T HN 0.504 nan 8.240 nan 0.000 0.583 215 S N 1.041 116.846 115.700 0.175 0.000 2.930 215 S HA 0.240 4.712 4.470 0.003 0.000 0.257 215 S C -0.544 174.183 174.600 0.212 0.000 1.208 215 S CA -0.420 57.871 58.200 0.151 0.000 1.233 215 S CB -0.951 62.316 63.200 0.113 0.000 0.900 215 S HN 0.528 nan 8.310 nan 0.000 0.472 216 Y N 0.741 121.101 120.300 0.100 0.000 2.442 216 Y HA 0.485 5.036 4.550 0.002 0.000 0.344 216 Y C -2.477 173.503 175.900 0.133 0.000 0.976 216 Y CA -2.206 55.950 58.100 0.094 0.000 1.040 216 Y CB 1.644 40.153 38.460 0.083 0.000 1.228 216 Y HN 0.018 nan 8.280 nan 0.000 0.451 217 P HA -0.104 nan 4.420 nan 0.000 0.216 217 P C -0.696 176.586 177.300 -0.030 0.000 1.153 217 P CA 1.646 64.599 63.100 -0.245 0.000 0.858 217 P CB 0.301 31.785 31.700 -0.360 0.000 0.789 218 D N -0.400 119.926 120.400 -0.124 0.000 2.225 218 D HA 0.193 4.834 4.640 0.003 0.000 0.249 218 D C -2.238 174.181 176.300 0.198 0.000 1.052 218 D CA -1.904 52.181 54.000 0.143 0.000 0.909 218 D CB 0.235 41.137 40.800 0.171 0.000 1.186 218 D HN 0.089 nan 8.370 nan 0.000 0.431 219 P HA 0.238 nan 4.420 nan 0.000 0.271 219 P C -0.403 176.880 177.300 -0.028 0.000 1.218 219 P CA -0.163 62.689 63.100 -0.414 0.000 0.780 219 P CB 0.993 32.227 31.700 -0.776 0.000 0.901 220 I N 2.693 123.276 120.570 0.022 0.000 2.389 220 I HA 0.203 4.374 4.170 0.003 0.000 0.288 220 I C 0.424 176.534 176.117 -0.012 0.000 0.999 220 I CA -1.246 60.080 61.300 0.043 0.000 1.129 220 I CB 1.692 39.683 38.000 -0.014 0.000 1.288 220 I HN 0.199 nan 8.210 nan 0.000 0.444 221 L N 7.088 128.241 121.223 -0.117 0.000 2.416 221 L HA 0.200 4.541 4.340 0.003 0.000 0.272 221 L C 0.206 176.822 176.870 -0.423 0.000 1.161 221 L CA 0.760 55.264 54.840 -0.559 0.000 0.845 221 L CB 0.521 42.273 42.059 -0.510 0.000 1.119 221 L HN 0.624 nan 8.230 nan 0.000 0.464 222 L N 3.749 124.632 121.223 -0.567 0.000 2.435 222 L HA 0.318 4.659 4.340 0.003 0.000 0.195 222 L C 0.328 176.922 176.870 -0.459 0.000 1.072 222 L CA 0.240 54.672 54.840 -0.681 0.000 0.833 222 L CB 0.006 41.350 42.059 -1.192 0.000 1.081 222 L HN 0.540 nan 8.230 nan 0.000 0.485 223 M N 0.173 119.525 119.600 -0.414 0.000 2.501 223 M HA 0.374 4.856 4.480 0.003 0.000 0.293 223 M C -1.262 174.912 176.300 -0.210 0.000 1.192 223 M CA -0.437 54.733 55.300 -0.216 0.000 0.886 223 M CB 3.072 35.580 32.600 -0.153 0.000 1.710 223 M HN -0.074 nan 8.290 nan 0.000 0.457 224 K N 0.561 120.873 120.400 -0.147 0.000 2.464 224 K HA 0.788 5.109 4.320 0.003 0.000 0.253 224 K C -1.613 174.880 176.600 -0.178 0.000 0.933 224 K CA -0.629 55.536 56.287 -0.203 0.000 0.801 224 K CB 2.447 34.867 32.500 -0.133 0.000 1.271 224 K HN 0.575 nan 8.250 nan 0.000 0.430 225 S N 1.261 116.821 115.700 -0.233 0.000 2.619 225 S HA 0.749 5.220 4.470 0.003 0.000 0.280 225 S C -1.681 172.810 174.600 -0.182 0.000 1.150 225 S CA -0.439 57.675 58.200 -0.144 0.000 0.978 225 S CB 1.399 64.552 63.200 -0.079 0.000 1.041 225 S HN 0.879 nan 8.310 nan 0.000 0.485 226 A N 4.501 127.238 122.820 -0.137 0.000 2.413 226 A HA 1.001 5.323 4.320 0.003 0.000 0.307 226 A C -1.011 176.504 177.584 -0.114 0.000 1.087 226 A CA -0.861 51.080 52.037 -0.160 0.000 0.750 226 A CB 1.337 20.244 19.000 -0.155 0.000 1.296 226 A HN 0.703 nan 8.150 nan 0.000 0.423 227 R N 0.692 121.085 120.500 -0.178 0.000 2.651 227 R HA 0.355 4.697 4.340 0.003 0.000 0.278 227 R C -1.383 174.768 176.300 -0.249 0.000 1.010 227 R CA -0.596 55.412 56.100 -0.154 0.000 0.896 227 R CB 1.752 31.974 30.300 -0.131 0.000 1.211 227 R HN 1.018 nan 8.270 nan 0.000 0.456 228 N N -1.101 117.494 118.700 -0.175 0.000 2.456 228 N HA 0.310 5.051 4.740 0.003 0.000 0.296 228 N C -0.323 174.972 175.510 -0.359 0.000 1.102 228 N CA -0.693 52.214 53.050 -0.238 0.000 0.924 228 N CB 1.351 39.808 38.487 -0.051 0.000 1.186 228 N HN 0.522 nan 8.380 nan 0.000 0.492 229 S N 0.426 115.829 115.700 -0.496 0.000 2.603 229 S HA 0.147 4.618 4.470 0.003 0.000 0.268 229 S C 0.476 174.959 174.600 -0.195 0.000 1.317 229 S CA -1.137 56.800 58.200 -0.438 0.000 1.012 229 S CB 0.584 63.609 63.200 -0.291 0.000 0.926 229 S HN 0.852 nan 8.310 nan 0.000 0.539 230 C N 2.627 121.994 119.300 0.112 0.000 2.611 230 C HA 0.160 4.621 4.460 0.003 0.000 0.416 230 C C 1.074 176.101 174.990 0.061 0.000 1.366 230 C CA -0.295 58.813 59.018 0.150 0.000 1.761 230 C CB -1.377 26.471 27.740 0.180 0.000 2.619 230 C HN 0.945 nan 8.230 nan 0.000 0.606 231 W N 3.130 124.457 121.300 0.045 0.000 2.863 231 W HA 0.193 4.855 4.660 0.003 0.000 0.258 231 W C 1.891 178.424 176.519 0.023 0.000 1.298 231 W CA 0.259 57.619 57.345 0.025 0.000 1.451 231 W CB -0.481 28.985 29.460 0.011 0.000 1.107 231 W HN 0.753 nan 8.180 nan 0.000 0.641 232 S N 1.600 117.434 115.700 0.224 0.000 2.552 232 S HA -0.047 4.425 4.470 0.003 0.000 0.289 232 S C 1.415 176.076 174.600 0.100 0.000 1.304 232 S CA -0.030 58.251 58.200 0.134 0.000 1.063 232 S CB 0.592 63.844 63.200 0.087 0.000 0.848 232 S HN 0.403 nan 8.310 nan 0.000 0.499 233 K N 2.734 123.183 120.400 0.082 0.000 2.439 233 K HA 0.051 4.373 4.320 0.003 0.000 0.197 233 K C 0.333 176.960 176.600 0.045 0.000 1.041 233 K CA 0.838 57.162 56.287 0.062 0.000 0.970 233 K CB 0.014 32.547 32.500 0.055 0.000 0.773 233 K HN 0.388 nan 8.250 nan 0.000 0.479 234 D N 1.564 121.987 120.400 0.038 0.000 2.355 234 D HA 0.075 4.716 4.640 0.003 0.000 0.218 234 D C 0.102 176.404 176.300 0.003 0.000 1.004 234 D CA 0.237 54.249 54.000 0.020 0.000 0.880 234 D CB 0.142 40.950 40.800 0.013 0.000 0.911 234 D HN 0.357 nan 8.370 nan 0.000 0.528 235 A N 0.850 123.679 122.820 0.014 0.000 2.524 235 A HA 0.069 4.391 4.320 0.003 0.000 0.250 235 A C 0.976 178.565 177.584 0.009 0.000 1.078 235 A CA 0.204 52.235 52.037 -0.009 0.000 0.761 235 A CB 0.301 19.333 19.000 0.053 0.000 1.012 235 A HN 0.084 nan 8.150 nan 0.000 0.500 236 E N 0.614 120.775 120.200 -0.066 0.000 2.434 236 E HA 0.176 4.528 4.350 0.003 0.000 0.207 236 E C -0.759 175.952 176.600 0.184 0.000 0.929 236 E CA 0.445 56.878 56.400 0.054 0.000 1.001 236 E CB 0.464 30.207 29.700 0.073 0.000 1.016 236 E HN 0.871 nan 8.360 nan 0.000 0.502 237 Y N -1.834 118.503 120.300 0.063 0.000 2.656 237 Y HA 0.705 5.256 4.550 0.003 0.000 0.334 237 Y C -0.556 175.182 175.900 -0.271 0.000 1.179 237 Y CA -1.619 56.451 58.100 -0.050 0.000 1.050 237 Y CB 0.906 39.316 38.460 -0.082 0.000 1.308 237 Y HN -0.156 nan 8.280 nan 0.000 0.456 238 G N 1.505 109.937 108.800 -0.612 0.000 2.643 238 G HA2 0.629 4.591 3.960 0.003 0.000 0.305 238 G HA3 0.629 4.591 3.960 0.003 0.000 0.305 238 G C -2.124 172.462 174.900 -0.524 0.000 1.387 238 G CA -1.112 43.533 45.100 -0.759 0.000 0.982 238 G HN 0.727 nan 8.290 nan 0.000 0.501 239 L N 2.203 123.128 121.223 -0.497 0.000 2.388 239 L HA 0.389 4.731 4.340 0.003 0.000 0.267 239 L C -1.427 175.221 176.870 -0.370 0.000 0.995 239 L CA -0.747 53.983 54.840 -0.184 0.000 0.864 239 L CB 1.310 43.349 42.059 -0.034 0.000 1.216 239 L HN 0.530 nan 8.230 nan 0.000 0.430 240 Y N 0.682 121.123 120.300 0.234 0.000 2.681 240 Y HA 0.301 4.852 4.550 0.002 0.000 0.347 240 Y C 0.388 176.516 175.900 0.379 0.000 1.029 240 Y CA -0.583 57.659 58.100 0.236 0.000 1.279 240 Y CB 1.704 40.248 38.460 0.139 0.000 1.096 240 Y HN 0.392 nan 8.280 nan 0.000 0.580 241 S N 4.239 120.155 115.700 0.361 0.000 2.474 241 S HA 0.500 4.972 4.470 0.003 0.000 0.276 241 S C -0.070 174.680 174.600 0.249 0.000 1.227 241 S CA -0.357 58.004 58.200 0.270 0.000 1.050 241 S CB 0.293 63.506 63.200 0.022 0.000 0.939 241 S HN 0.456 nan 8.310 nan 0.000 0.490 242 I N 3.899 124.633 120.570 0.273 0.000 2.362 242 I HA 0.362 4.534 4.170 0.003 0.000 0.289 242 I C -0.936 175.294 176.117 0.189 0.000 0.994 242 I CA -0.706 60.727 61.300 0.221 0.000 1.158 242 I CB 1.176 39.312 38.000 0.227 0.000 1.315 242 I HN 0.610 nan 8.210 nan 0.000 0.451 243 Y N 7.335 127.682 120.300 0.079 0.000 2.446 243 Y HA 0.570 5.122 4.550 0.002 0.000 0.345 243 Y C -0.804 175.157 175.900 0.102 0.000 0.984 243 Y CA -0.417 57.737 58.100 0.090 0.000 1.058 243 Y CB 1.516 40.042 38.460 0.110 0.000 1.220 243 Y HN 0.614 nan 8.280 nan 0.000 0.455 244 Q N 3.852 123.308 119.800 -0.574 0.000 2.482 244 Q HA 0.841 5.183 4.340 0.003 0.000 0.286 244 Q C -1.751 173.979 176.000 -0.450 0.000 1.007 244 Q CA -1.107 54.532 55.803 -0.274 0.000 0.801 244 Q CB 2.439 31.108 28.738 -0.114 0.000 1.455 244 Q HN 1.002 nan 8.270 nan 0.000 0.398 245 G N -0.928 107.798 108.800 -0.123 0.000 2.576 245 G HA2 0.785 4.747 3.960 0.003 0.000 0.290 245 G HA3 0.785 4.747 3.960 0.003 0.000 0.290 245 G C -1.176 173.644 174.900 -0.134 0.000 1.442 245 G CA -0.285 44.692 45.100 -0.205 0.000 0.792 245 G HN 1.067 nan 8.290 nan 0.000 0.491 246 G N -1.237 107.328 108.800 -0.393 0.000 2.338 246 G HA2 0.528 4.489 3.960 0.003 0.000 0.295 246 G HA3 0.528 4.489 3.960 0.003 0.000 0.295 246 G C -1.348 173.439 174.900 -0.189 0.000 1.461 246 G CA -0.800 44.225 45.100 -0.124 0.000 0.817 246 G HN 0.796 nan 8.290 nan 0.000 0.556 247 I N 0.045 120.438 120.570 -0.295 0.000 2.353 247 I HA 0.638 4.809 4.170 0.003 0.000 0.293 247 I C -0.829 174.874 176.117 -0.690 0.000 0.992 247 I CA -0.451 60.691 61.300 -0.264 0.000 1.268 247 I CB 1.156 39.027 38.000 -0.216 0.000 1.387 247 I HN 0.259 nan 8.210 nan 0.000 0.478 248 F N 2.930 122.906 119.950 0.042 0.000 2.591 248 F HA 0.315 4.843 4.527 0.002 0.000 0.309 248 F C 0.079 176.022 175.800 0.238 0.000 1.098 248 F CA -0.797 57.253 58.000 0.084 0.000 0.937 248 F CB 1.787 40.803 39.000 0.028 0.000 1.250 248 F HN 0.416 nan 8.300 nan 0.000 0.447 249 E N 3.620 124.077 120.200 0.428 0.000 2.259 249 E HA 0.532 4.884 4.350 0.003 0.000 0.281 249 E C -1.534 175.253 176.600 0.313 0.000 1.037 249 E CA -0.220 56.442 56.400 0.436 0.000 0.854 249 E CB 0.730 30.673 29.700 0.405 0.000 1.051 249 E HN 0.577 nan 8.360 nan 0.000 0.409 250 L N 4.429 125.838 121.223 0.311 0.000 2.365 250 L HA 0.466 4.807 4.340 0.003 0.000 0.273 250 L C -0.104 176.866 176.870 0.167 0.000 1.000 250 L CA -0.980 53.981 54.840 0.202 0.000 0.819 250 L CB 1.927 44.052 42.059 0.110 0.000 1.284 250 L HN 0.480 nan 8.230 nan 0.000 0.418 251 K N 1.130 121.597 120.400 0.112 0.000 2.090 251 K HA 0.255 4.577 4.320 0.003 0.000 0.250 251 K C -0.252 176.403 176.600 0.091 0.000 1.004 251 K CA -0.699 55.645 56.287 0.095 0.000 0.919 251 K CB 1.137 33.685 32.500 0.081 0.000 1.045 251 K HN 0.494 nan 8.250 nan 0.000 0.471 252 E N 1.519 121.774 120.200 0.091 0.000 2.414 252 E HA -0.144 4.207 4.350 0.003 0.000 0.263 252 E C -0.429 176.223 176.600 0.086 0.000 1.000 252 E CA 0.222 56.681 56.400 0.099 0.000 0.914 252 E CB 0.164 29.918 29.700 0.090 0.000 0.948 252 E HN 0.554 nan 8.360 nan 0.000 0.444 253 N N 1.931 120.689 118.700 0.096 0.000 2.965 253 N HA -0.171 4.571 4.740 0.003 0.000 0.232 253 N C -1.034 174.518 175.510 0.070 0.000 0.913 253 N CA 1.168 54.269 53.050 0.085 0.000 0.981 253 N CB -1.104 37.428 38.487 0.076 0.000 1.077 253 N HN 0.544 nan 8.380 nan 0.000 0.589 254 D N 0.814 121.249 120.400 0.059 0.000 2.357 254 D HA 0.317 4.958 4.640 0.003 0.000 0.242 254 D C 0.723 177.050 176.300 0.045 0.000 1.153 254 D CA 0.452 54.492 54.000 0.067 0.000 0.918 254 D CB 0.659 41.487 40.800 0.046 0.000 1.181 254 D HN 0.123 nan 8.370 nan 0.000 0.435 255 R N 0.442 121.008 120.500 0.112 0.000 2.686 255 R HA 0.641 4.983 4.340 0.003 0.000 0.283 255 R C -0.625 175.783 176.300 0.180 0.000 0.978 255 R CA -0.725 55.456 56.100 0.134 0.000 0.897 255 R CB 1.776 32.207 30.300 0.219 0.000 1.192 255 R HN 0.405 nan 8.270 nan 0.000 0.457 256 I N -0.481 120.186 120.570 0.162 0.000 2.608 256 I HA 0.766 4.938 4.170 0.003 0.000 0.295 256 I C -0.916 175.459 176.117 0.429 0.000 1.049 256 I CA -1.015 60.392 61.300 0.179 0.000 1.063 256 I CB 1.722 39.770 38.000 0.079 0.000 1.248 256 I HN 0.584 nan 8.210 nan 0.000 0.424 257 F N 3.097 123.158 119.950 0.185 0.000 2.662 257 F HA 0.858 5.386 4.527 0.002 0.000 0.312 257 F C -1.689 173.994 175.800 -0.194 0.000 1.113 257 F CA -1.197 56.827 58.000 0.041 0.000 0.951 257 F CB 1.194 40.270 39.000 0.127 0.000 1.344 257 F HN 0.229 nan 8.300 nan 0.000 0.462 258 V N 1.718 121.560 119.914 -0.120 0.000 2.483 258 V HA 0.707 4.828 4.120 0.003 0.000 0.295 258 V C -0.392 175.841 176.094 0.233 0.000 1.035 258 V CA -0.440 61.791 62.300 -0.115 0.000 0.896 258 V CB 1.237 32.904 31.823 -0.260 0.000 0.986 258 V HN 0.956 nan 8.190 nan 0.000 0.447 259 S N 3.189 119.046 115.700 0.261 0.000 2.548 259 S HA 0.894 5.365 4.470 0.003 0.000 0.286 259 S C -0.946 173.852 174.600 0.330 0.000 1.098 259 S CA -0.436 57.965 58.200 0.336 0.000 0.930 259 S CB 1.799 65.283 63.200 0.474 0.000 1.070 259 S HN 1.187 nan 8.310 nan 0.000 0.480 260 V N 1.168 121.240 119.914 0.264 0.000 3.049 260 V HA 0.861 4.983 4.120 0.003 0.000 0.309 260 V C 0.088 176.352 176.094 0.284 0.000 1.148 260 V CA -0.651 61.815 62.300 0.277 0.000 0.990 260 V CB 1.070 32.990 31.823 0.162 0.000 1.039 260 V HN 0.981 nan 8.190 nan 0.000 0.430 261 T N -0.252 114.488 114.554 0.311 0.000 2.824 261 T HA 0.383 4.735 4.350 0.003 0.000 0.277 261 T C 0.416 175.273 174.700 0.261 0.000 0.975 261 T CA 0.055 62.294 62.100 0.233 0.000 0.966 261 T CB 0.237 69.195 68.868 0.150 0.000 1.054 261 T HN 1.190 nan 8.240 nan 0.000 0.533 262 N N 1.223 120.037 118.700 0.191 0.000 2.699 262 N HA -0.195 4.546 4.740 0.003 0.000 0.256 262 N C 1.137 176.664 175.510 0.028 0.000 0.993 262 N CA 1.036 54.170 53.050 0.139 0.000 0.759 262 N CB -0.900 37.636 38.487 0.081 0.000 0.906 262 N HN 1.004 nan 8.380 nan 0.000 0.541 263 E N 0.219 120.468 120.200 0.081 0.000 2.209 263 E HA -0.258 4.094 4.350 0.003 0.000 0.196 263 E C 1.531 178.087 176.600 -0.074 0.000 0.993 263 E CA 1.502 57.885 56.400 -0.028 0.000 0.819 263 E CB -0.411 29.288 29.700 -0.001 0.000 0.745 263 E HN 0.745 nan 8.360 nan 0.000 0.477 264 H N 0.949 120.002 119.070 -0.029 0.000 2.545 264 H HA 0.011 4.568 4.556 0.002 0.000 0.282 264 H C 1.622 176.936 175.328 -0.023 0.000 1.020 264 H CA 0.772 56.799 56.048 -0.034 0.000 1.243 264 H CB -0.243 29.505 29.762 -0.025 0.000 1.377 264 H HN 0.294 nan 8.280 nan 0.000 0.581 265 L N 1.045 121.985 121.223 -0.471 0.000 2.607 265 L HA 0.190 4.532 4.340 0.003 0.000 0.228 265 L C 0.350 177.085 176.870 -0.224 0.000 1.123 265 L CA -0.230 54.467 54.840 -0.239 0.000 0.890 265 L CB 0.288 42.292 42.059 -0.093 0.000 1.103 265 L HN 0.039 nan 8.230 nan 0.000 0.468 266 I N 1.071 121.446 120.570 -0.326 0.000 2.496 266 I HA 0.024 4.196 4.170 0.003 0.000 0.285 266 I C 0.052 176.021 176.117 -0.247 0.000 1.080 266 I CA 0.301 61.360 61.300 -0.402 0.000 1.404 266 I CB 0.588 38.336 38.000 -0.420 0.000 1.403 266 I HN -0.003 nan 8.210 nan 0.000 0.539 267 D N 7.539 127.804 120.400 -0.226 0.000 2.359 267 D HA 0.165 4.807 4.640 0.003 0.000 0.230 267 D C 0.425 176.722 176.300 -0.006 0.000 1.118 267 D CA -0.425 53.503 54.000 -0.120 0.000 0.844 267 D CB 1.117 41.801 40.800 -0.194 0.000 1.059 267 D HN 0.233 nan 8.370 nan 0.000 0.493 268 M N 1.963 121.554 119.600 -0.014 0.000 2.581 268 M HA 0.074 4.556 4.480 0.003 0.000 0.224 268 M C -0.265 176.105 176.300 0.116 0.000 1.171 268 M CA -0.153 55.162 55.300 0.025 0.000 0.993 268 M CB -0.783 31.790 32.600 -0.046 0.000 1.685 268 M HN 0.217 nan 8.290 nan 0.000 0.479 269 D N 1.209 121.685 120.400 0.126 0.000 2.493 269 D HA -0.061 4.581 4.640 0.003 0.000 0.240 269 D C 1.689 178.102 176.300 0.188 0.000 1.142 269 D CA 0.308 54.379 54.000 0.118 0.000 0.872 269 D CB 0.475 41.319 40.800 0.074 0.000 1.173 269 D HN 0.435 nan 8.370 nan 0.000 0.467 270 H N 1.765 120.970 119.070 0.226 0.000 2.460 270 H HA -0.148 4.410 4.556 0.003 0.000 0.297 270 H C 0.484 176.057 175.328 0.409 0.000 1.103 270 H CA 1.199 57.430 56.048 0.305 0.000 1.292 270 H CB 0.284 30.185 29.762 0.232 0.000 1.376 270 H HN 0.375 nan 8.280 nan 0.000 0.531 271 E N 0.832 121.076 120.200 0.073 0.000 2.371 271 E HA 0.170 4.521 4.350 0.003 0.000 0.194 271 E C 2.180 179.012 176.600 0.387 0.000 1.012 271 E CA 0.776 57.318 56.400 0.235 0.000 0.860 271 E CB 0.260 29.981 29.700 0.036 0.000 0.811 271 E HN 0.627 nan 8.360 nan 0.000 0.502 272 A N -0.049 122.953 122.820 0.304 0.000 1.973 272 A HA 0.241 4.563 4.320 0.003 0.000 0.210 272 A C 0.986 178.670 177.584 0.166 0.000 1.200 272 A CA 0.089 52.246 52.037 0.200 0.000 0.707 272 A CB 0.558 19.686 19.000 0.214 0.000 0.862 272 A HN 0.079 nan 8.150 nan 0.000 0.461 273 S N -0.158 115.707 115.700 0.274 0.000 2.561 273 S HA 0.712 5.183 4.470 0.003 0.000 0.303 273 S C -0.926 173.977 174.600 0.505 0.000 1.110 273 S CA -0.511 57.806 58.200 0.196 0.000 1.034 273 S CB 1.020 64.325 63.200 0.175 0.000 1.010 273 S HN 0.555 nan 8.310 nan 0.000 0.482 274 F N 0.394 120.595 119.950 0.419 0.000 2.779 274 F HA 0.869 5.398 4.527 0.003 0.000 0.316 274 F C -1.837 173.881 175.800 -0.138 0.000 1.164 274 F CA -1.563 56.513 58.000 0.126 0.000 0.924 274 F CB 0.945 39.955 39.000 0.016 0.000 1.348 274 F HN 0.425 nan 8.300 nan 0.000 0.467 275 F N 0.695 120.306 119.950 -0.565 0.000 2.588 275 F HA 0.849 5.378 4.527 0.003 0.000 0.314 275 F C -0.673 174.648 175.800 -0.799 0.000 1.134 275 F CA -1.116 56.422 58.000 -0.770 0.000 0.961 275 F CB 1.802 39.992 39.000 -1.349 0.000 1.239 275 F HN 1.011 nan 8.300 nan 0.000 0.448 276 G N 2.158 110.261 108.800 -1.162 0.000 2.687 276 G HA2 0.941 4.903 3.960 0.003 0.000 0.291 276 G HA3 0.941 4.903 3.960 0.003 0.000 0.291 276 G C -2.265 172.099 174.900 -0.893 0.000 1.420 276 G CA -0.420 44.003 45.100 -1.128 0.000 0.796 276 G HN 1.397 nan 8.290 nan 0.000 0.485 277 A N -0.913 121.737 122.820 -0.283 0.000 2.599 277 A HA 0.854 5.175 4.320 0.003 0.000 0.294 277 A C -1.515 176.285 177.584 0.360 0.000 1.055 277 A CA -0.531 51.499 52.037 -0.012 0.000 0.683 277 A CB 0.986 19.865 19.000 -0.202 0.000 1.278 277 A HN 2.204 nan 8.150 nan 0.000 0.412 278 F N -0.347 119.838 119.950 0.391 0.000 2.641 278 F HA 0.728 5.256 4.527 0.003 0.000 0.308 278 F C -1.336 174.589 175.800 0.209 0.000 1.105 278 F CA -1.284 56.911 58.000 0.326 0.000 0.964 278 F CB 1.007 40.174 39.000 0.278 0.000 1.294 278 F HN 0.474 nan 8.300 nan 0.000 0.442 279 L N 4.286 125.641 121.223 0.219 0.000 2.477 279 L HA 0.527 4.869 4.340 0.003 0.000 0.272 279 L C -0.176 176.770 176.870 0.126 0.000 1.157 279 L CA -0.188 54.545 54.840 -0.178 0.000 0.889 279 L CB 0.628 42.583 42.059 -0.174 0.000 1.158 279 L HN 0.678 nan 8.230 nan 0.000 0.473 280 V N 2.779 122.734 119.914 0.068 0.000 2.732 280 V HA 1.110 5.232 4.120 0.003 0.000 0.310 280 V C 0.225 176.410 176.094 0.151 0.000 1.053 280 V CA 0.120 62.529 62.300 0.181 0.000 0.957 280 V CB 1.047 32.964 31.823 0.157 0.000 1.018 280 V HN 1.012 nan 8.190 nan 0.000 0.452 281 G N 0.000 108.887 108.800 0.145 0.000 5.446 281 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 281 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 281 G CA 0.000 45.185 45.100 0.142 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925