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 174l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLAAAADLA AAKAALAAAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.768 176.300 -0.886 0.000 1.140 1 M CA 0.000 54.794 55.300 -0.843 0.000 0.988 1 M CB 0.000 31.777 32.600 -1.372 0.000 1.302 2 N N 3.884 122.102 118.700 -0.803 0.000 3.204 2 N HA 0.543 5.283 4.740 -0.000 0.000 0.285 2 N C 0.221 175.527 175.510 -0.340 0.000 1.536 2 N CA -0.911 51.910 53.050 -0.381 0.000 0.832 2 N CB 0.401 38.842 38.487 -0.077 0.000 1.645 2 N HN 0.537 nan 8.380 nan 0.000 0.586 3 I N -0.682 119.895 120.570 0.012 0.000 2.127 3 I HA -0.209 3.961 4.170 -0.000 0.000 0.241 3 I C 2.077 178.107 176.117 -0.144 0.000 1.075 3 I CA 1.591 62.922 61.300 0.051 0.000 1.334 3 I CB -0.801 37.361 38.000 0.269 0.000 1.040 3 I HN 0.447 nan 8.210 nan 0.000 0.405 4 F N 2.323 122.170 119.950 -0.171 0.000 2.147 4 F HA -0.254 4.273 4.527 -0.000 0.000 0.301 4 F C 2.500 177.967 175.800 -0.554 0.000 1.084 4 F CA 1.807 59.438 58.000 -0.616 0.000 1.268 4 F CB -0.152 38.705 39.000 -0.238 0.000 1.009 4 F HN 0.040 nan 8.300 nan 0.000 0.486 5 E N 0.157 120.096 120.200 -0.435 0.000 2.016 5 E HA -0.225 4.125 4.350 -0.000 0.000 0.190 5 E C 2.416 178.700 176.600 -0.526 0.000 0.985 5 E CA 1.372 57.484 56.400 -0.480 0.000 0.802 5 E CB -0.848 28.602 29.700 -0.418 0.000 0.762 5 E HN 0.503 nan 8.360 nan 0.000 0.448 6 M N 0.267 119.522 119.600 -0.574 0.000 2.110 6 M HA -0.256 4.223 4.480 -0.000 0.000 0.257 6 M C 2.203 178.237 176.300 -0.443 0.000 1.071 6 M CA 1.622 56.531 55.300 -0.652 0.000 1.096 6 M CB -0.231 32.005 32.600 -0.607 0.000 1.300 6 M HN 0.062 nan 8.290 nan 0.000 0.411 7 L N -0.155 120.773 121.223 -0.492 0.000 2.079 7 L HA -0.219 4.120 4.340 -0.000 0.000 0.210 7 L C 2.632 179.216 176.870 -0.478 0.000 1.081 7 L CA 1.792 56.348 54.840 -0.475 0.000 0.752 7 L CB -0.894 40.863 42.059 -0.502 0.000 0.896 7 L HN 0.371 nan 8.230 nan 0.000 0.433 8 R N 0.074 120.173 120.500 -0.667 0.000 2.120 8 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 8 R C 2.248 178.368 176.300 -0.300 0.000 1.123 8 R CA 1.544 57.305 56.100 -0.565 0.000 0.975 8 R CB -0.225 29.648 30.300 -0.712 0.000 0.866 8 R HN 0.295 nan 8.270 nan 0.000 0.446 9 I N 0.843 121.274 120.570 -0.232 0.000 2.235 9 I HA -0.222 3.948 4.170 -0.000 0.000 0.241 9 I C 1.829 177.935 176.117 -0.019 0.000 1.085 9 I CA 1.356 62.611 61.300 -0.074 0.000 1.378 9 I CB -0.203 37.826 38.000 0.048 0.000 1.076 9 I HN 0.113 nan 8.210 nan 0.000 0.415 10 D N 0.365 120.778 120.400 0.023 0.000 2.087 10 D HA -0.177 4.463 4.640 -0.000 0.000 0.192 10 D C 2.168 178.471 176.300 0.005 0.000 0.993 10 D CA 1.321 55.355 54.000 0.056 0.000 0.828 10 D CB -0.112 40.747 40.800 0.097 0.000 0.968 10 D HN 0.212 nan 8.370 nan 0.000 0.448 11 E N -0.437 119.739 120.200 -0.039 0.000 2.201 11 E HA 0.247 4.597 4.350 -0.000 0.000 0.193 11 E C 0.989 177.553 176.600 -0.061 0.000 0.957 11 E CA 0.717 57.104 56.400 -0.021 0.000 0.858 11 E CB 0.683 30.395 29.700 0.021 0.000 0.816 11 E HN 0.269 nan 8.360 nan 0.000 0.475 12 G N 0.681 109.408 108.800 -0.122 0.000 2.570 12 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.686 12 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.686 12 G C -1.612 173.202 174.900 -0.143 0.000 1.257 12 G CA -0.331 44.692 45.100 -0.128 0.000 0.846 12 G HN 0.108 nan 8.290 nan 0.000 0.627 13 L N 0.256 121.403 121.223 -0.127 0.000 2.409 13 L HA 0.907 5.247 4.340 -0.000 0.000 0.272 13 L C 0.014 176.858 176.870 -0.043 0.000 0.980 13 L CA -0.756 54.028 54.840 -0.094 0.000 0.826 13 L CB 1.662 43.646 42.059 -0.124 0.000 1.268 13 L HN 0.732 nan 8.230 nan 0.000 0.407 14 R N 5.482 125.984 120.500 0.003 0.000 2.437 14 R HA 0.491 4.831 4.340 -0.000 0.000 0.310 14 R C 0.064 176.404 176.300 0.067 0.000 0.955 14 R CA -0.648 55.467 56.100 0.025 0.000 0.851 14 R CB 1.761 32.078 30.300 0.029 0.000 1.161 14 R HN 0.719 nan 8.270 nan 0.000 0.446 15 L N 1.192 122.450 121.223 0.059 0.000 2.408 15 L HA 0.208 4.548 4.340 -0.000 0.000 0.215 15 L C 0.695 177.609 176.870 0.075 0.000 1.081 15 L CA 0.534 55.413 54.840 0.065 0.000 0.840 15 L CB 0.142 42.229 42.059 0.047 0.000 1.002 15 L HN 0.403 nan 8.230 nan 0.000 0.468 16 K N 1.431 121.881 120.400 0.083 0.000 2.213 16 K HA 0.291 4.610 4.320 -0.000 0.000 0.270 16 K C 0.031 176.720 176.600 0.150 0.000 1.002 16 K CA -0.628 55.719 56.287 0.099 0.000 0.868 16 K CB 1.191 33.746 32.500 0.091 0.000 1.093 16 K HN -0.139 nan 8.250 nan 0.000 0.454 17 I N 4.778 125.439 120.570 0.151 0.000 2.989 17 I HA -0.205 3.965 4.170 -0.000 0.000 0.311 17 I C -0.254 176.043 176.117 0.300 0.000 1.221 17 I CA 1.039 62.462 61.300 0.205 0.000 1.449 17 I CB -0.138 37.951 38.000 0.150 0.000 1.325 17 I HN 0.673 nan 8.210 nan 0.000 0.557 18 Y N 8.007 128.417 120.300 0.183 0.000 2.485 18 Y HA 0.395 4.945 4.550 0.000 0.000 0.345 18 Y C -0.570 175.425 175.900 0.159 0.000 0.998 18 Y CA -1.122 57.072 58.100 0.156 0.000 1.059 18 Y CB 1.259 39.778 38.460 0.098 0.000 1.234 18 Y HN 0.406 nan 8.280 nan 0.000 0.461 19 K N 5.590 125.585 120.400 -0.675 0.000 2.334 19 K HA 0.166 4.486 4.320 -0.000 0.000 0.265 19 K C -1.020 174.929 176.600 -1.086 0.000 1.039 19 K CA -0.684 55.137 56.287 -0.776 0.000 0.920 19 K CB 0.340 32.513 32.500 -0.545 0.000 1.160 19 K HN 0.922 nan 8.250 nan 0.000 0.451 20 D N 2.329 122.376 120.400 -0.589 0.000 2.358 20 D HA -0.057 4.583 4.640 -0.000 0.000 0.244 20 D C 0.861 177.072 176.300 -0.148 0.000 1.163 20 D CA -0.155 53.731 54.000 -0.190 0.000 0.945 20 D CB 1.038 41.953 40.800 0.191 0.000 1.152 20 D HN 0.545 nan 8.370 nan 0.000 0.451 21 T N -1.883 112.654 114.554 -0.028 0.000 3.139 21 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 21 T C 0.745 175.415 174.700 -0.050 0.000 1.164 21 T CA 0.677 62.753 62.100 -0.040 0.000 1.075 21 T CB -0.131 68.739 68.868 0.004 0.000 0.904 21 T HN 0.448 nan 8.240 nan 0.000 0.540 22 E N 0.632 120.812 120.200 -0.032 0.000 2.548 22 E HA 0.300 4.649 4.350 -0.000 0.000 0.206 22 E C 1.266 177.654 176.600 -0.353 0.000 1.005 22 E CA 0.180 56.530 56.400 -0.084 0.000 0.951 22 E CB 0.399 30.165 29.700 0.109 0.000 1.035 22 E HN 0.624 nan 8.360 nan 0.000 0.470 23 G N 1.607 110.211 108.800 -0.326 0.000 2.225 23 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.264 23 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.264 23 G C -0.379 174.166 174.900 -0.590 0.000 1.060 23 G CA 0.067 44.889 45.100 -0.462 0.000 0.833 23 G HN 0.193 nan 8.290 nan 0.000 0.498 24 Y N -1.082 119.055 120.300 -0.272 0.000 2.334 24 Y HA 0.626 5.176 4.550 0.000 0.000 0.328 24 Y C 0.450 176.186 175.900 -0.273 0.000 1.130 24 Y CA -0.963 57.025 58.100 -0.185 0.000 1.163 24 Y CB 0.999 39.422 38.460 -0.062 0.000 1.207 24 Y HN 0.186 nan 8.280 nan 0.000 0.471 25 Y N 1.212 121.597 120.300 0.142 0.000 2.328 25 Y HA 0.480 5.030 4.550 -0.000 0.000 0.337 25 Y C 0.464 176.449 175.900 0.142 0.000 1.008 25 Y CA -0.336 57.821 58.100 0.096 0.000 1.129 25 Y CB 1.841 40.337 38.460 0.060 0.000 1.185 25 Y HN 0.556 nan 8.280 nan 0.000 0.476 26 T N 4.406 119.166 114.554 0.343 0.000 2.841 26 T HA 0.754 5.104 4.350 -0.000 0.000 0.296 26 T C -1.546 173.331 174.700 0.296 0.000 1.166 26 T CA -0.538 61.736 62.100 0.290 0.000 1.007 26 T CB 1.195 70.211 68.868 0.246 0.000 1.253 26 T HN 0.573 nan 8.240 nan 0.000 0.511 27 I N 0.182 120.916 120.570 0.273 0.000 3.093 27 I HA 0.576 4.746 4.170 -0.000 0.000 0.308 27 I C 0.603 176.863 176.117 0.238 0.000 1.303 27 I CA 0.401 61.844 61.300 0.239 0.000 0.975 27 I CB 1.787 39.912 38.000 0.208 0.000 1.286 27 I HN 0.946 nan 8.210 nan 0.000 0.459 28 G N 4.700 113.606 108.800 0.178 0.000 2.550 28 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.277 28 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.277 28 G C -0.208 174.781 174.900 0.148 0.000 1.190 28 G CA -0.005 45.201 45.100 0.177 0.000 0.971 28 G HN 0.529 nan 8.290 nan 0.000 0.559 29 I N 3.306 123.992 120.570 0.194 0.000 2.227 29 I HA 0.386 4.556 4.170 -0.000 0.000 0.297 29 I C 1.774 178.054 176.117 0.273 0.000 1.173 29 I CA 0.864 62.239 61.300 0.125 0.000 1.356 29 I CB -0.885 37.111 38.000 -0.007 0.000 1.485 29 I HN 1.948 nan 8.210 nan 0.000 0.604 30 G N 4.388 113.305 108.800 0.195 0.000 2.390 30 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.299 30 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.299 30 G C 0.308 175.337 174.900 0.215 0.000 1.002 30 G CA 0.419 45.632 45.100 0.187 0.000 0.979 30 G HN 0.787 nan 8.290 nan 0.000 0.513 31 H N -0.806 118.368 119.070 0.174 0.000 2.690 31 H HA 0.467 5.023 4.556 -0.000 0.000 0.314 31 H C 0.665 176.072 175.328 0.131 0.000 1.069 31 H CA -0.800 55.340 56.048 0.154 0.000 1.436 31 H CB 0.759 30.619 29.762 0.163 0.000 1.462 31 H HN 0.271 nan 8.280 nan 0.000 0.511 32 L N 7.029 127.984 121.223 -0.447 0.000 2.515 32 L HA 0.034 4.374 4.340 -0.000 0.000 0.281 32 L C 0.139 176.915 176.870 -0.157 0.000 1.131 32 L CA 0.215 54.910 54.840 -0.241 0.000 0.905 32 L CB -0.085 41.921 42.059 -0.088 0.000 1.246 32 L HN 0.814 nan 8.230 nan 0.000 0.463 33 L N 4.886 126.159 121.223 0.084 0.000 2.121 33 L HA 0.411 4.751 4.340 -0.000 0.000 0.200 33 L C 0.804 177.755 176.870 0.134 0.000 1.077 33 L CA 0.590 55.518 54.840 0.146 0.000 0.766 33 L CB -0.326 41.850 42.059 0.195 0.000 0.931 33 L HN 0.717 nan 8.230 nan 0.000 0.452 34 A N -0.873 122.070 122.820 0.206 0.000 2.604 34 A HA 0.765 5.085 4.320 -0.000 0.000 0.295 34 A C -1.451 176.279 177.584 0.243 0.000 1.067 34 A CA -0.121 52.039 52.037 0.204 0.000 0.683 34 A CB 1.082 20.199 19.000 0.195 0.000 1.281 34 A HN 0.080 nan 8.150 nan 0.000 0.407 35 A N 0.045 122.958 122.820 0.155 0.000 2.311 35 A HA 0.979 5.299 4.320 -0.000 0.000 0.334 35 A C 1.054 178.585 177.584 -0.089 0.000 1.139 35 A CA 0.592 52.637 52.037 0.014 0.000 0.830 35 A CB 0.617 19.660 19.000 0.071 0.000 1.234 35 A HN 2.891 nan 8.150 nan 0.000 0.483 36 A N -0.360 122.282 122.820 -0.297 0.000 1.619 36 A HA 0.244 4.564 4.320 -0.000 0.000 0.328 36 A C 1.201 178.705 177.584 -0.133 0.000 1.894 36 A CA 2.992 54.901 52.037 -0.214 0.000 1.077 36 A CB -1.857 17.078 19.000 -0.109 0.000 1.467 36 A HN 3.036 nan 8.150 nan 0.000 0.713 37 A N -2.474 120.365 122.820 0.033 0.000 2.526 37 A HA 0.598 4.918 4.320 -0.000 0.000 0.306 37 A C -0.636 177.087 177.584 0.232 0.000 1.088 37 A CA 1.280 53.458 52.037 0.234 0.000 0.600 37 A CB -0.269 18.840 19.000 0.182 0.000 1.423 37 A HN 2.591 nan 8.150 nan 0.000 0.582 38 D N -1.936 118.606 120.400 0.236 0.000 4.704 38 D HA -0.109 4.531 4.640 -0.000 0.000 0.225 38 D C 0.291 176.482 176.300 -0.182 0.000 1.436 38 D CA 0.813 54.840 54.000 0.046 0.000 1.085 38 D CB -0.700 40.105 40.800 0.008 0.000 0.518 38 D HN 1.237 nan 8.370 nan 0.000 0.246 39 L N 3.912 124.946 121.223 -0.315 0.000 2.051 39 L HA -0.165 4.174 4.340 -0.000 0.000 0.214 39 L C 2.516 179.149 176.870 -0.396 0.000 1.076 39 L CA 3.108 57.571 54.840 -0.627 0.000 0.758 39 L CB -0.485 41.413 42.059 -0.268 0.000 0.890 39 L HN 0.651 nan 8.230 nan 0.000 0.433 40 A N -0.584 122.114 122.820 -0.204 0.000 1.869 40 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 40 A C 2.470 179.992 177.584 -0.103 0.000 1.203 40 A CA 2.593 54.559 52.037 -0.118 0.000 0.638 40 A CB -1.435 17.524 19.000 -0.068 0.000 0.831 40 A HN 0.592 nan 8.150 nan 0.000 0.450 41 A N -0.547 122.219 122.820 -0.090 0.000 1.908 41 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 41 A C 2.531 180.084 177.584 -0.053 0.000 1.181 41 A CA 2.556 54.565 52.037 -0.047 0.000 0.627 41 A CB -1.095 17.899 19.000 -0.009 0.000 0.818 41 A HN 1.205 nan 8.150 nan 0.000 0.445 42 A N -0.496 122.247 122.820 -0.128 0.000 1.855 42 A HA -0.151 4.168 4.320 -0.000 0.000 0.215 42 A C 2.084 179.623 177.584 -0.075 0.000 1.191 42 A CA 2.053 54.025 52.037 -0.109 0.000 0.613 42 A CB -0.530 18.282 19.000 -0.313 0.000 0.829 42 A HN 0.477 nan 8.150 nan 0.000 0.442 43 K N -0.462 119.862 120.400 -0.127 0.000 2.127 43 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 43 K C 1.930 178.511 176.600 -0.032 0.000 1.047 43 K CA 1.556 57.798 56.287 -0.074 0.000 0.927 43 K CB -0.275 32.172 32.500 -0.087 0.000 0.716 43 K HN 0.471 nan 8.250 nan 0.000 0.450 44 A N -0.316 122.486 122.820 -0.030 0.000 2.021 44 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 44 A C 2.092 179.682 177.584 0.009 0.000 1.163 44 A CA 1.136 53.167 52.037 -0.010 0.000 0.676 44 A CB -0.262 18.730 19.000 -0.012 0.000 0.818 44 A HN 0.340 nan 8.150 nan 0.000 0.453 45 A N -0.400 122.432 122.820 0.020 0.000 1.970 45 A HA 0.147 4.467 4.320 -0.000 0.000 0.216 45 A C 2.012 179.634 177.584 0.063 0.000 1.170 45 A CA 1.355 53.420 52.037 0.048 0.000 0.645 45 A CB -0.462 18.578 19.000 0.066 0.000 0.816 45 A HN 0.562 nan 8.150 nan 0.000 0.447 46 L N 0.134 121.389 121.223 0.054 0.000 1.976 46 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 46 L C 2.646 179.533 176.870 0.029 0.000 1.071 46 L CA 2.437 57.310 54.840 0.055 0.000 0.746 46 L CB -0.976 41.110 42.059 0.045 0.000 0.890 46 L HN 0.308 nan 8.230 nan 0.000 0.432 47 A N -0.433 122.397 122.820 0.016 0.000 1.940 47 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 47 A C 2.436 180.026 177.584 0.010 0.000 1.176 47 A CA 2.050 54.092 52.037 0.008 0.000 0.631 47 A CB -1.273 17.729 19.000 0.002 0.000 0.814 47 A HN 0.655 nan 8.150 nan 0.000 0.446 48 A N -0.348 122.482 122.820 0.017 0.000 1.933 48 A HA 0.164 4.484 4.320 -0.000 0.000 0.218 48 A C 2.473 180.068 177.584 0.018 0.000 1.175 48 A CA 2.122 54.170 52.037 0.018 0.000 0.628 48 A CB -0.876 18.140 19.000 0.026 0.000 0.814 48 A HN 1.003 nan 8.150 nan 0.000 0.444 49 A N 0.420 123.254 122.820 0.023 0.000 1.855 49 A HA 0.053 4.373 4.320 -0.000 0.000 0.213 49 A C 2.040 179.616 177.584 -0.013 0.000 1.195 49 A CA 1.400 53.443 52.037 0.009 0.000 0.610 49 A CB -0.632 18.372 19.000 0.008 0.000 0.837 49 A HN 0.975 nan 8.150 nan 0.000 0.444 50 I N -3.737 116.826 120.570 -0.011 0.000 3.728 50 I HA 0.423 4.593 4.170 -0.000 0.000 0.307 50 I C 1.186 177.297 176.117 -0.010 0.000 1.276 50 I CA 0.559 61.849 61.300 -0.016 0.000 1.285 50 I CB -0.320 37.672 38.000 -0.014 0.000 1.038 50 I HN 0.368 nan 8.210 nan 0.000 0.445 51 G N 2.760 111.557 108.800 -0.004 0.000 2.323 51 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.292 51 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.292 51 G C 0.120 175.018 174.900 -0.004 0.000 1.040 51 G CA 0.663 45.761 45.100 -0.004 0.000 0.942 51 G HN 0.933 nan 8.290 nan 0.000 0.506 52 R N -1.241 119.257 120.500 -0.003 0.000 2.604 52 R HA 0.440 4.780 4.340 -0.000 0.000 0.261 52 R C -1.326 174.974 176.300 -0.001 0.000 1.080 52 R CA -0.834 55.264 56.100 -0.003 0.000 0.917 52 R CB 0.578 30.876 30.300 -0.004 0.000 1.252 52 R HN 0.120 nan 8.270 nan 0.000 0.456 53 N N 1.627 120.326 118.700 -0.001 0.000 2.444 53 N HA 0.219 4.959 4.740 -0.000 0.000 0.271 53 N C -0.936 174.574 175.510 0.000 0.000 1.069 53 N CA 0.206 53.256 53.050 -0.001 0.000 0.965 53 N CB 1.618 40.103 38.487 -0.003 0.000 1.092 53 N HN 0.676 nan 8.380 nan 0.000 0.476 54 T N 0.179 114.734 114.554 0.002 0.000 2.938 54 T HA 0.357 4.707 4.350 -0.000 0.000 0.285 54 T C 0.416 175.118 174.700 0.003 0.000 1.028 54 T CA -0.881 61.222 62.100 0.005 0.000 1.005 54 T CB 0.698 69.573 68.868 0.011 0.000 1.157 54 T HN 0.529 nan 8.240 nan 0.000 0.550 55 N N 0.156 118.860 118.700 0.007 0.000 2.455 55 N HA 0.234 4.974 4.740 -0.000 0.000 0.258 55 N C 1.183 176.700 175.510 0.011 0.000 1.158 55 N CA 0.151 53.205 53.050 0.006 0.000 0.893 55 N CB -0.357 38.135 38.487 0.008 0.000 1.173 55 N HN 1.365 nan 8.380 nan 0.000 0.503 56 G N -0.779 108.027 108.800 0.011 0.000 2.176 56 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.252 56 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.252 56 G C -0.668 174.258 174.900 0.042 0.000 1.024 56 G CA 0.282 45.395 45.100 0.021 0.000 0.755 56 G HN 0.364 nan 8.290 nan 0.000 0.507 57 V N 1.431 121.366 119.914 0.035 0.000 2.531 57 V HA 0.756 4.876 4.120 -0.000 0.000 0.301 57 V C 0.595 176.710 176.094 0.034 0.000 1.034 57 V CA -0.302 62.022 62.300 0.040 0.000 0.865 57 V CB 1.692 33.534 31.823 0.033 0.000 0.995 57 V HN 0.663 nan 8.190 nan 0.000 0.424 58 I N 2.514 123.109 120.570 0.041 0.000 3.617 58 I HA 0.922 5.092 4.170 -0.000 0.000 0.283 58 I C 0.023 176.157 176.117 0.029 0.000 1.160 58 I CA -0.678 60.641 61.300 0.032 0.000 1.084 58 I CB 2.503 40.525 38.000 0.036 0.000 1.365 58 I HN 0.602 nan 8.210 nan 0.000 0.494 59 T N -2.146 112.420 114.554 0.021 0.000 2.908 59 T HA 0.350 4.700 4.350 -0.000 0.000 0.290 59 T C 0.554 175.265 174.700 0.017 0.000 1.034 59 T CA -0.781 61.329 62.100 0.015 0.000 1.010 59 T CB 1.959 70.827 68.868 0.000 0.000 1.068 59 T HN 0.817 nan 8.240 nan 0.000 0.481 60 K N 0.403 120.818 120.400 0.024 0.000 2.173 60 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 60 K C 0.913 177.479 176.600 -0.056 0.000 1.046 60 K CA 2.131 58.441 56.287 0.037 0.000 0.929 60 K CB -0.208 32.312 32.500 0.035 0.000 0.720 60 K HN 0.636 nan 8.250 nan 0.000 0.453 61 D N -0.079 120.281 120.400 -0.066 0.000 2.162 61 D HA -0.075 4.565 4.640 -0.000 0.000 0.203 61 D C 1.593 177.832 176.300 -0.102 0.000 0.967 61 D CA 0.923 54.854 54.000 -0.114 0.000 0.840 61 D CB 0.139 40.894 40.800 -0.076 0.000 0.972 61 D HN 0.306 nan 8.370 nan 0.000 0.482 62 E N 0.622 120.792 120.200 -0.050 0.000 2.072 62 E HA -0.090 4.259 4.350 -0.000 0.000 0.191 62 E C 2.105 178.694 176.600 -0.019 0.000 0.985 62 E CA 0.849 57.229 56.400 -0.033 0.000 0.801 62 E CB -0.064 29.629 29.700 -0.012 0.000 0.750 62 E HN 0.183 nan 8.360 nan 0.000 0.452 63 A N 1.860 124.691 122.820 0.018 0.000 1.873 63 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 63 A C 2.111 179.776 177.584 0.135 0.000 1.193 63 A CA 1.901 54.009 52.037 0.118 0.000 0.629 63 A CB -0.650 18.475 19.000 0.208 0.000 0.826 63 A HN 0.284 nan 8.150 nan 0.000 0.447 64 E N -0.223 119.865 120.200 -0.187 0.000 2.160 64 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 64 E C 2.059 178.598 176.600 -0.101 0.000 0.991 64 E CA 1.569 57.635 56.400 -0.556 0.000 0.810 64 E CB -0.136 28.939 29.700 -1.041 0.000 0.742 64 E HN 0.659 nan 8.360 nan 0.000 0.466 65 K N 0.451 120.798 120.400 -0.087 0.000 1.991 65 K HA -0.192 4.127 4.320 -0.000 0.000 0.212 65 K C 2.231 178.814 176.600 -0.029 0.000 1.049 65 K CA 1.707 57.961 56.287 -0.055 0.000 0.932 65 K CB -0.180 32.283 32.500 -0.062 0.000 0.717 65 K HN 0.161 nan 8.250 nan 0.000 0.441 66 L N 0.044 121.245 121.223 -0.037 0.000 2.056 66 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 66 L C 2.521 179.406 176.870 0.026 0.000 1.078 66 L CA 0.989 55.747 54.840 -0.137 0.000 0.749 66 L CB -0.684 41.160 42.059 -0.357 0.000 0.901 66 L HN 0.187 nan 8.230 nan 0.000 0.433 67 F N 1.782 121.782 119.950 0.083 0.000 2.115 67 F HA -0.307 4.219 4.527 -0.000 0.000 0.300 67 F C 2.067 177.987 175.800 0.201 0.000 1.092 67 F CA 2.104 60.241 58.000 0.228 0.000 1.245 67 F CB -0.594 38.645 39.000 0.399 0.000 0.995 67 F HN 0.118 nan 8.300 nan 0.000 0.481 68 N N -0.465 118.159 118.700 -0.128 0.000 2.223 68 N HA -0.210 4.530 4.740 -0.000 0.000 0.185 68 N C 1.591 177.013 175.510 -0.147 0.000 1.016 68 N CA 1.462 54.400 53.050 -0.187 0.000 0.863 68 N CB -0.155 38.309 38.487 -0.038 0.000 0.983 68 N HN 0.522 nan 8.380 nan 0.000 0.429 69 Q N 0.392 120.145 119.800 -0.079 0.000 2.137 69 Q HA -0.034 4.306 4.340 -0.000 0.000 0.198 69 Q C 0.990 176.973 176.000 -0.028 0.000 0.960 69 Q CA 0.826 56.606 55.803 -0.037 0.000 0.847 69 Q CB 0.111 28.846 28.738 -0.005 0.000 0.915 69 Q HN 0.279 nan 8.270 nan 0.000 0.448 70 D N 0.735 121.128 120.400 -0.011 0.000 2.116 70 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 70 D C 2.028 178.325 176.300 -0.005 0.000 0.998 70 D CA 1.293 55.310 54.000 0.028 0.000 0.836 70 D CB -0.281 40.623 40.800 0.173 0.000 0.951 70 D HN 0.081 nan 8.370 nan 0.000 0.449 71 V N 1.686 121.528 119.914 -0.120 0.000 2.287 71 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 71 V C 2.087 178.177 176.094 -0.007 0.000 1.053 71 V CA 1.808 64.080 62.300 -0.047 0.000 1.027 71 V CB -0.439 31.226 31.823 -0.262 0.000 0.646 71 V HN 0.136 nan 8.190 nan 0.000 0.447 72 D N 0.286 120.661 120.400 -0.040 0.000 2.106 72 D HA -0.207 4.433 4.640 -0.000 0.000 0.191 72 D C 2.253 178.537 176.300 -0.026 0.000 0.997 72 D CA 1.942 55.929 54.000 -0.022 0.000 0.834 72 D CB -0.207 40.582 40.800 -0.019 0.000 0.956 72 D HN 0.457 nan 8.370 nan 0.000 0.448 73 A N 1.194 123.995 122.820 -0.031 0.000 1.908 73 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 73 A C 2.358 179.905 177.584 -0.062 0.000 1.181 73 A CA 2.485 54.495 52.037 -0.044 0.000 0.627 73 A CB -0.692 18.280 19.000 -0.046 0.000 0.818 73 A HN 0.272 nan 8.150 nan 0.000 0.445 74 A N -0.218 122.566 122.820 -0.061 0.000 1.877 74 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 74 A C 2.242 179.779 177.584 -0.079 0.000 1.186 74 A CA 2.153 54.151 52.037 -0.066 0.000 0.620 74 A CB -1.185 17.817 19.000 0.004 0.000 0.822 74 A HN 0.738 nan 8.150 nan 0.000 0.443 75 V N -0.168 119.702 119.914 -0.073 0.000 2.343 75 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 75 V C 2.411 178.409 176.094 -0.159 0.000 1.051 75 V CA 2.085 64.290 62.300 -0.158 0.000 1.036 75 V CB -1.168 30.590 31.823 -0.108 0.000 0.654 75 V HN 0.518 nan 8.190 nan 0.000 0.451 76 R N 1.054 121.500 120.500 -0.089 0.000 2.120 76 R HA -0.031 4.309 4.340 -0.000 0.000 0.234 76 R C 2.543 178.793 176.300 -0.082 0.000 1.123 76 R CA 1.323 57.380 56.100 -0.072 0.000 0.975 76 R CB -0.843 29.431 30.300 -0.044 0.000 0.866 76 R HN 0.605 nan 8.270 nan 0.000 0.446 77 G N 2.019 110.765 108.800 -0.089 0.000 2.484 77 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.215 77 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.215 77 G C 1.464 176.306 174.900 -0.097 0.000 1.219 77 G CA 0.665 45.715 45.100 -0.083 0.000 0.791 77 G HN 0.145 nan 8.290 nan 0.000 0.550 78 I N 0.826 121.311 120.570 -0.143 0.000 2.300 78 I HA -0.214 3.956 4.170 -0.000 0.000 0.252 78 I C 2.635 178.656 176.117 -0.159 0.000 1.119 78 I CA 0.879 62.073 61.300 -0.177 0.000 1.384 78 I CB -0.343 37.456 38.000 -0.335 0.000 1.062 78 I HN 0.170 nan 8.210 nan 0.000 0.426 79 L N -0.016 121.110 121.223 -0.162 0.000 2.156 79 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 79 L C 2.515 179.362 176.870 -0.038 0.000 1.095 79 L CA 1.080 55.868 54.840 -0.087 0.000 0.770 79 L CB -0.553 41.466 42.059 -0.068 0.000 0.914 79 L HN 0.092 nan 8.230 nan 0.000 0.439 80 R N -0.202 120.273 120.500 -0.042 0.000 2.276 80 R HA 0.019 4.359 4.340 -0.000 0.000 0.203 80 R C 0.730 177.018 176.300 -0.019 0.000 1.017 80 R CA 0.026 56.111 56.100 -0.025 0.000 1.010 80 R CB -0.202 30.082 30.300 -0.027 0.000 0.900 80 R HN 0.233 nan 8.270 nan 0.000 0.469 81 N N 0.939 119.624 118.700 -0.024 0.000 2.406 81 N HA 0.075 4.815 4.740 -0.000 0.000 0.251 81 N C 0.541 176.052 175.510 0.002 0.000 1.069 81 N CA 0.052 53.094 53.050 -0.012 0.000 0.947 81 N CB 1.463 39.941 38.487 -0.015 0.000 1.111 81 N HN 0.055 nan 8.380 nan 0.000 0.497 82 A N 5.219 128.042 122.820 0.005 0.000 1.869 82 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 82 A C 1.875 179.472 177.584 0.021 0.000 1.203 82 A CA 1.732 53.776 52.037 0.012 0.000 0.638 82 A CB -0.315 18.689 19.000 0.008 0.000 0.831 82 A HN 0.750 nan 8.150 nan 0.000 0.450 83 K N -0.518 119.895 120.400 0.020 0.000 2.362 83 K HA 0.138 4.458 4.320 -0.000 0.000 0.200 83 K C 1.653 178.279 176.600 0.045 0.000 1.046 83 K CA 0.681 56.986 56.287 0.030 0.000 0.952 83 K CB -0.157 32.360 32.500 0.028 0.000 0.753 83 K HN 0.513 nan 8.250 nan 0.000 0.466 84 L N 0.258 121.507 121.223 0.043 0.000 2.189 84 L HA -0.019 4.321 4.340 -0.000 0.000 0.199 84 L C 2.419 179.348 176.870 0.098 0.000 1.074 84 L CA 0.629 55.508 54.840 0.063 0.000 0.783 84 L CB -0.401 41.680 42.059 0.037 0.000 0.955 84 L HN 0.112 nan 8.230 nan 0.000 0.460 85 K N 0.890 121.332 120.400 0.071 0.000 2.032 85 K HA -0.232 4.088 4.320 -0.000 0.000 0.218 85 K C -0.533 176.174 176.600 0.178 0.000 1.054 85 K CA 2.299 58.657 56.287 0.117 0.000 0.941 85 K CB -1.172 31.370 32.500 0.071 0.000 0.720 85 K HN 0.114 nan 8.250 nan 0.000 0.449 86 P HA -0.178 nan 4.420 nan 0.000 0.216 86 P C 1.644 178.998 177.300 0.090 0.000 1.154 86 P CA 1.260 64.410 63.100 0.084 0.000 0.865 86 P CB -0.081 31.649 31.700 0.052 0.000 0.789 87 V N -1.830 118.148 119.914 0.108 0.000 2.427 87 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 87 V C 2.408 178.584 176.094 0.137 0.000 1.051 87 V CA 1.535 63.895 62.300 0.099 0.000 1.048 87 V CB -1.338 30.541 31.823 0.094 0.000 0.666 87 V HN -0.004 nan 8.190 nan 0.000 0.456 88 Y N 1.519 121.856 120.300 0.062 0.000 2.097 88 Y HA -0.267 4.283 4.550 -0.000 0.000 0.282 88 Y C 2.449 178.391 175.900 0.070 0.000 1.152 88 Y CA 2.073 60.218 58.100 0.075 0.000 1.136 88 Y CB -0.399 38.100 38.460 0.065 0.000 0.975 88 Y HN 0.324 nan 8.280 nan 0.000 0.498 89 D N -0.511 119.946 120.400 0.094 0.000 2.116 89 D HA -0.205 4.435 4.640 -0.000 0.000 0.193 89 D C 2.307 178.587 176.300 -0.033 0.000 0.998 89 D CA 2.056 56.070 54.000 0.022 0.000 0.836 89 D CB -0.727 40.114 40.800 0.068 0.000 0.951 89 D HN 0.489 nan 8.370 nan 0.000 0.449 90 S N -0.036 115.665 115.700 0.002 0.000 2.595 90 S HA -0.024 4.446 4.470 -0.000 0.000 0.235 90 S C 1.032 175.653 174.600 0.035 0.000 0.974 90 S CA -0.003 58.206 58.200 0.016 0.000 0.942 90 S CB -0.783 62.431 63.200 0.025 0.000 0.766 90 S HN 0.244 nan 8.310 nan 0.000 0.536 91 L N 0.499 121.706 121.223 -0.027 0.000 2.334 91 L HA 0.655 4.995 4.340 -0.000 0.000 0.270 91 L C -0.095 176.750 176.870 -0.043 0.000 1.018 91 L CA -1.266 53.586 54.840 0.021 0.000 0.811 91 L CB 0.557 42.683 42.059 0.111 0.000 1.271 91 L HN 0.037 nan 8.230 nan 0.000 0.443 92 D N 0.835 121.227 120.400 -0.012 0.000 2.329 92 D HA 0.191 4.831 4.640 -0.000 0.000 0.246 92 D C 1.008 177.251 176.300 -0.097 0.000 1.111 92 D CA -0.000 53.967 54.000 -0.055 0.000 0.941 92 D CB 1.888 42.654 40.800 -0.056 0.000 1.169 92 D HN 0.750 nan 8.370 nan 0.000 0.441 93 A N 1.916 124.689 122.820 -0.079 0.000 1.954 93 A HA -0.232 4.088 4.320 -0.000 0.000 0.222 93 A C 2.236 179.760 177.584 -0.100 0.000 1.199 93 A CA 2.171 54.175 52.037 -0.055 0.000 0.657 93 A CB -0.990 18.013 19.000 0.004 0.000 0.823 93 A HN 0.495 nan 8.150 nan 0.000 0.463 94 V N -0.509 119.274 119.914 -0.218 0.000 2.379 94 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 94 V C 2.621 178.475 176.094 -0.400 0.000 1.044 94 V CA 2.100 64.121 62.300 -0.466 0.000 1.036 94 V CB -0.724 30.687 31.823 -0.686 0.000 0.664 94 V HN 0.544 nan 8.190 nan 0.000 0.453 95 R N -0.014 120.330 120.500 -0.259 0.000 2.092 95 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 95 R C 2.428 178.742 176.300 0.022 0.000 1.119 95 R CA 1.136 57.170 56.100 -0.111 0.000 0.970 95 R CB -0.312 29.977 30.300 -0.018 0.000 0.864 95 R HN 0.504 nan 8.270 nan 0.000 0.440 96 R N 0.326 120.818 120.500 -0.014 0.000 2.148 96 R HA 0.013 4.353 4.340 -0.000 0.000 0.227 96 R C 2.186 178.548 176.300 0.102 0.000 1.103 96 R CA 1.025 57.158 56.100 0.056 0.000 0.983 96 R CB -0.209 30.011 30.300 -0.133 0.000 0.874 96 R HN 0.165 nan 8.270 nan 0.000 0.451 97 A N 1.587 124.408 122.820 0.000 0.000 1.930 97 A HA -0.020 4.299 4.320 -0.000 0.000 0.217 97 A C 2.403 179.951 177.584 -0.060 0.000 1.175 97 A CA 1.377 53.428 52.037 0.023 0.000 0.627 97 A CB -0.436 18.610 19.000 0.077 0.000 0.815 97 A HN 0.347 nan 8.150 nan 0.000 0.443 98 A N -0.275 122.406 122.820 -0.232 0.000 1.883 98 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 98 A C 2.126 179.555 177.584 -0.259 0.000 1.186 98 A CA 1.789 53.548 52.037 -0.465 0.000 0.624 98 A CB -0.621 17.682 19.000 -1.163 0.000 0.822 98 A HN 0.742 nan 8.150 nan 0.000 0.444 99 L N -0.533 120.698 121.223 0.013 0.000 2.141 99 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 99 L C 1.969 178.959 176.870 0.201 0.000 1.094 99 L CA 1.370 56.382 54.840 0.286 0.000 0.763 99 L CB -0.324 41.985 42.059 0.418 0.000 0.908 99 L HN 0.291 nan 8.230 nan 0.000 0.437 100 I N 0.197 120.879 120.570 0.187 0.000 2.226 100 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 100 I C 2.394 178.651 176.117 0.234 0.000 1.100 100 I CA 1.157 62.590 61.300 0.222 0.000 1.374 100 I CB -1.716 36.396 38.000 0.186 0.000 1.057 100 I HN 0.474 nan 8.210 nan 0.000 0.413 101 N N 1.319 120.077 118.700 0.096 0.000 2.104 101 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 101 N C 1.876 177.491 175.510 0.175 0.000 1.024 101 N CA 1.540 54.637 53.050 0.079 0.000 0.853 101 N CB -0.120 38.378 38.487 0.018 0.000 1.008 101 N HN 0.296 nan 8.380 nan 0.000 0.424 102 M N -0.328 119.332 119.600 0.100 0.000 2.296 102 M HA -0.086 4.394 4.480 -0.000 0.000 0.265 102 M C 2.111 178.441 176.300 0.050 0.000 1.064 102 M CA 0.692 55.986 55.300 -0.010 0.000 1.109 102 M CB 0.050 32.584 32.600 -0.111 0.000 1.396 102 M HN -0.039 nan 8.290 nan 0.000 0.430 103 V N -0.565 119.433 119.914 0.140 0.000 2.453 103 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 103 V C 1.940 178.099 176.094 0.107 0.000 1.048 103 V CA 1.646 64.011 62.300 0.109 0.000 1.049 103 V CB -0.466 31.426 31.823 0.116 0.000 0.672 103 V HN 0.301 nan 8.190 nan 0.000 0.457 104 F N 0.180 120.145 119.950 0.025 0.000 2.269 104 F HA -0.184 4.343 4.527 0.000 0.000 0.301 104 F C 2.482 178.304 175.800 0.036 0.000 1.082 104 F CA 2.102 60.127 58.000 0.041 0.000 1.360 104 F CB 0.004 39.052 39.000 0.080 0.000 1.041 104 F HN 0.204 nan 8.300 nan 0.000 0.512 105 Q N 0.054 119.989 119.800 0.225 0.000 2.339 105 Q HA -0.034 4.306 4.340 -0.000 0.000 0.205 105 Q C 1.377 177.417 176.000 0.067 0.000 0.925 105 Q CA 1.107 57.001 55.803 0.151 0.000 0.898 105 Q CB 0.198 29.045 28.738 0.181 0.000 1.013 105 Q HN 0.504 nan 8.270 nan 0.000 0.504 106 M N -2.285 117.329 119.600 0.022 0.000 2.540 106 M HA 0.450 4.930 4.480 -0.000 0.000 0.404 106 M C 0.308 176.602 176.300 -0.010 0.000 1.133 106 M CA 0.133 55.435 55.300 0.003 0.000 0.900 106 M CB 1.301 33.897 32.600 -0.007 0.000 1.540 106 M HN 0.092 nan 8.290 nan 0.000 0.539 107 G N 1.975 110.762 108.800 -0.021 0.000 2.880 107 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.617 107 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.617 107 G C -0.067 174.823 174.900 -0.016 0.000 1.493 107 G CA 0.307 45.384 45.100 -0.039 0.000 0.916 107 G HN 0.640 nan 8.290 nan 0.000 0.553 108 E N -0.286 119.900 120.200 -0.023 0.000 2.077 108 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 108 E C 2.884 179.483 176.600 -0.002 0.000 0.989 108 E CA 2.194 58.589 56.400 -0.007 0.000 0.800 108 E CB -0.232 29.456 29.700 -0.021 0.000 0.746 108 E HN 0.796 nan 8.360 nan 0.000 0.452 109 T N -0.944 113.600 114.554 -0.017 0.000 2.684 109 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 109 T C 2.100 176.783 174.700 -0.028 0.000 1.036 109 T CA 1.167 63.254 62.100 -0.021 0.000 1.148 109 T CB -1.062 67.789 68.868 -0.028 0.000 0.863 109 T HN 0.251 nan 8.240 nan 0.000 0.436 110 G N 1.518 110.302 108.800 -0.027 0.000 2.480 110 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 110 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 110 G C 1.706 176.602 174.900 -0.005 0.000 1.200 110 G CA 1.159 46.233 45.100 -0.044 0.000 0.782 110 G HN 0.470 nan 8.290 nan 0.000 0.554 111 V N 1.854 121.818 119.914 0.083 0.000 2.324 111 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 111 V C 3.348 179.583 176.094 0.235 0.000 1.060 111 V CA 2.150 64.581 62.300 0.218 0.000 1.042 111 V CB -1.072 30.818 31.823 0.112 0.000 0.650 111 V HN 0.499 nan 8.190 nan 0.000 0.450 112 A N 0.566 123.443 122.820 0.096 0.000 2.024 112 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 112 A C 2.377 179.982 177.584 0.035 0.000 1.164 112 A CA 1.693 53.771 52.037 0.067 0.000 0.643 112 A CB -1.095 17.920 19.000 0.025 0.000 0.806 112 A HN 0.571 nan 8.150 nan 0.000 0.451 113 G N -1.176 107.591 108.800 -0.055 0.000 2.462 113 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.220 113 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.220 113 G C 0.592 175.357 174.900 -0.224 0.000 1.121 113 G CA 0.402 45.388 45.100 -0.190 0.000 0.758 113 G HN 0.435 nan 8.290 nan 0.000 0.559 114 F N 2.283 122.233 119.950 -0.001 0.000 2.668 114 F HA 0.215 4.742 4.527 -0.000 0.000 0.365 114 F C 2.067 177.870 175.800 0.005 0.000 1.165 114 F CA -0.157 57.849 58.000 0.011 0.000 1.344 114 F CB -0.702 38.303 39.000 0.009 0.000 1.658 114 F HN -0.080 nan 8.300 nan 0.000 0.620 115 T N -0.105 114.525 114.554 0.127 0.000 2.594 115 T HA -0.316 4.034 4.350 -0.000 0.000 0.266 115 T C 2.014 176.757 174.700 0.071 0.000 1.070 115 T CA 2.162 64.307 62.100 0.075 0.000 1.166 115 T CB -0.119 68.770 68.868 0.034 0.000 0.862 115 T HN 0.358 nan 8.240 nan 0.000 0.436 116 N N 0.710 119.457 118.700 0.078 0.000 2.080 116 N HA -0.006 4.733 4.740 -0.000 0.000 0.189 116 N C 2.260 177.801 175.510 0.051 0.000 1.036 116 N CA 1.249 54.332 53.050 0.055 0.000 0.846 116 N CB -0.725 37.792 38.487 0.051 0.000 1.015 116 N HN 0.302 nan 8.380 nan 0.000 0.423 117 S N 1.371 117.126 115.700 0.091 0.000 2.400 117 S HA -0.026 4.444 4.470 -0.000 0.000 0.232 117 S C 2.087 176.675 174.600 -0.020 0.000 1.025 117 S CA 0.623 58.843 58.200 0.034 0.000 0.993 117 S CB -0.310 62.909 63.200 0.031 0.000 0.808 117 S HN 0.247 nan 8.310 nan 0.000 0.478 118 L N 0.878 122.115 121.223 0.023 0.000 1.994 118 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 118 L C 2.865 179.716 176.870 -0.032 0.000 1.071 118 L CA 1.406 56.242 54.840 -0.006 0.000 0.745 118 L CB -0.501 41.586 42.059 0.046 0.000 0.892 118 L HN 0.256 nan 8.230 nan 0.000 0.431 119 R N -0.202 120.288 120.500 -0.016 0.000 2.112 119 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 119 R C 2.341 178.597 176.300 -0.073 0.000 1.137 119 R CA 1.995 58.075 56.100 -0.034 0.000 0.944 119 R CB -0.308 29.980 30.300 -0.021 0.000 0.857 119 R HN 0.370 nan 8.270 nan 0.000 0.435 120 M N 0.274 119.828 119.600 -0.077 0.000 2.159 120 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 120 M C 2.323 178.509 176.300 -0.189 0.000 1.063 120 M CA 1.493 56.721 55.300 -0.120 0.000 1.110 120 M CB -0.425 32.123 32.600 -0.086 0.000 1.374 120 M HN 0.198 nan 8.290 nan 0.000 0.411 121 L N 0.124 121.257 121.223 -0.152 0.000 2.079 121 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 121 L C 2.817 179.573 176.870 -0.190 0.000 1.081 121 L CA 1.487 56.231 54.840 -0.159 0.000 0.752 121 L CB -0.632 41.321 42.059 -0.178 0.000 0.896 121 L HN 0.494 nan 8.230 nan 0.000 0.433 122 Q N 0.349 120.066 119.800 -0.138 0.000 1.990 122 Q HA -0.218 4.122 4.340 -0.000 0.000 0.200 122 Q C 1.785 177.673 176.000 -0.187 0.000 0.980 122 Q CA 1.488 57.224 55.803 -0.111 0.000 0.832 122 Q CB -0.046 28.656 28.738 -0.060 0.000 0.897 122 Q HN 0.597 nan 8.270 nan 0.000 0.427 123 Q N 0.825 120.505 119.800 -0.200 0.000 2.452 123 Q HA -0.044 4.296 4.340 -0.000 0.000 0.214 123 Q C -0.584 175.184 176.000 -0.387 0.000 0.966 123 Q CA 0.524 56.189 55.803 -0.229 0.000 0.964 123 Q CB -0.285 28.357 28.738 -0.160 0.000 0.992 123 Q HN 0.261 nan 8.270 nan 0.000 0.517 124 K N 0.749 120.766 120.400 -0.638 0.000 3.156 124 K HA -0.197 4.122 4.320 -0.000 0.000 0.266 124 K C -0.279 175.571 176.600 -1.250 0.000 0.966 124 K CA 0.753 56.239 56.287 -1.334 0.000 0.719 124 K CB -1.360 30.526 32.500 -1.022 0.000 1.333 124 K HN 0.374 nan 8.250 nan 0.000 0.468 125 R N -0.200 119.845 120.500 -0.759 0.000 2.721 125 R HA 0.071 4.411 4.340 -0.000 0.000 0.296 125 R C 0.922 177.127 176.300 -0.159 0.000 1.174 125 R CA -0.110 55.761 56.100 -0.382 0.000 1.129 125 R CB -0.184 29.988 30.300 -0.213 0.000 1.316 125 R HN 0.365 nan 8.270 nan 0.000 0.571 126 W N 0.795 122.076 121.300 -0.032 0.000 2.246 126 W HA -0.474 4.186 4.660 -0.000 0.000 0.360 126 W C 1.543 178.059 176.519 -0.004 0.000 1.601 126 W CA 1.374 58.711 57.345 -0.014 0.000 1.631 126 W CB -0.628 28.836 29.460 0.007 0.000 0.990 126 W HN 0.275 nan 8.180 nan 0.000 0.470 127 D N -0.041 120.493 120.400 0.223 0.000 2.103 127 D HA -0.195 4.445 4.640 -0.000 0.000 0.190 127 D C 1.887 178.233 176.300 0.076 0.000 0.997 127 D CA 2.255 56.330 54.000 0.124 0.000 0.833 127 D CB -0.659 40.189 40.800 0.080 0.000 0.961 127 D HN 0.506 nan 8.370 nan 0.000 0.447 128 E N 1.551 121.776 120.200 0.041 0.000 2.058 128 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 128 E C 2.271 178.887 176.600 0.027 0.000 0.997 128 E CA 1.090 57.500 56.400 0.017 0.000 0.801 128 E CB -0.240 29.453 29.700 -0.012 0.000 0.746 128 E HN 0.185 nan 8.360 nan 0.000 0.450 129 A N 2.253 125.095 122.820 0.036 0.000 1.859 129 A HA -0.200 4.119 4.320 -0.000 0.000 0.217 129 A C 2.610 180.233 177.584 0.065 0.000 1.198 129 A CA 2.349 54.406 52.037 0.034 0.000 0.629 129 A CB -1.108 17.910 19.000 0.031 0.000 0.830 129 A HN 0.346 nan 8.150 nan 0.000 0.446 130 A N -1.083 121.801 122.820 0.107 0.000 1.927 130 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 130 A C 2.283 179.900 177.584 0.056 0.000 1.185 130 A CA 2.237 54.344 52.037 0.116 0.000 0.639 130 A CB -0.963 18.111 19.000 0.123 0.000 0.820 130 A HN 0.511 nan 8.150 nan 0.000 0.451 131 V N 0.175 120.107 119.914 0.030 0.000 2.535 131 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 131 V C 2.320 178.404 176.094 -0.015 0.000 1.045 131 V CA 1.767 64.059 62.300 -0.013 0.000 1.058 131 V CB -0.747 31.072 31.823 -0.006 0.000 0.689 131 V HN 0.732 nan 8.190 nan 0.000 0.461 132 N N 0.149 118.860 118.700 0.018 0.000 2.120 132 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 132 N C 1.881 177.433 175.510 0.071 0.000 1.024 132 N CA 1.205 54.278 53.050 0.039 0.000 0.852 132 N CB -0.017 38.499 38.487 0.050 0.000 1.003 132 N HN 0.384 nan 8.380 nan 0.000 0.424 133 L N 0.607 121.880 121.223 0.085 0.000 2.191 133 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 133 L C 2.314 179.264 176.870 0.133 0.000 1.103 133 L CA 0.762 55.693 54.840 0.152 0.000 0.769 133 L CB -0.303 41.862 42.059 0.177 0.000 0.908 133 L HN 0.199 nan 8.230 nan 0.000 0.438 134 A N -0.596 122.185 122.820 -0.065 0.000 2.206 134 A HA -0.072 4.248 4.320 -0.000 0.000 0.211 134 A C 1.889 179.208 177.584 -0.442 0.000 1.158 134 A CA 0.672 52.417 52.037 -0.487 0.000 0.761 134 A CB -0.193 18.409 19.000 -0.662 0.000 0.801 134 A HN 0.272 nan 8.150 nan 0.000 0.473 135 K N 0.912 121.241 120.400 -0.117 0.000 2.437 135 K HA 0.075 4.395 4.320 -0.000 0.000 0.198 135 K C 0.257 176.911 176.600 0.090 0.000 1.024 135 K CA 0.385 56.653 56.287 -0.032 0.000 1.148 135 K CB 0.080 32.580 32.500 -0.001 0.000 0.860 135 K HN 0.589 nan 8.250 nan 0.000 0.515 136 S N -0.774 115.043 115.700 0.194 0.000 2.718 136 S HA 0.335 4.805 4.470 -0.000 0.000 0.300 136 S C 0.907 175.698 174.600 0.319 0.000 1.117 136 S CA -0.939 57.452 58.200 0.318 0.000 1.002 136 S CB 2.063 65.604 63.200 0.569 0.000 1.092 136 S HN 0.065 nan 8.310 nan 0.000 0.542 137 R N -0.664 120.013 120.500 0.295 0.000 2.096 137 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 137 R C 1.917 178.396 176.300 0.298 0.000 1.127 137 R CA 1.765 58.011 56.100 0.243 0.000 0.968 137 R CB -0.440 29.968 30.300 0.181 0.000 0.861 137 R HN 0.837 nan 8.270 nan 0.000 0.440 138 W N 0.930 122.365 121.300 0.225 0.000 2.317 138 W HA -0.301 4.359 4.660 -0.000 0.000 0.318 138 W C 1.940 178.558 176.519 0.164 0.000 1.227 138 W CA 1.343 58.818 57.345 0.216 0.000 1.269 138 W CB -1.053 28.604 29.460 0.328 0.000 1.155 138 W HN 0.095 nan 8.180 nan 0.000 0.484 139 Y N 1.881 122.107 120.300 -0.123 0.000 2.165 139 Y HA -0.287 4.263 4.550 -0.000 0.000 0.286 139 Y C 2.287 178.073 175.900 -0.189 0.000 1.155 139 Y CA 2.668 60.558 58.100 -0.351 0.000 1.164 139 Y CB -0.788 37.566 38.460 -0.176 0.000 0.978 139 Y HN -0.057 nan 8.280 nan 0.000 0.513 140 N N -0.066 118.704 118.700 0.117 0.000 2.250 140 N HA -0.121 4.618 4.740 -0.000 0.000 0.181 140 N C 1.653 177.150 175.510 -0.022 0.000 1.017 140 N CA 1.512 54.604 53.050 0.070 0.000 0.866 140 N CB -0.296 38.268 38.487 0.129 0.000 0.985 140 N HN 0.593 nan 8.380 nan 0.000 0.429 141 Q N -0.258 119.550 119.800 0.014 0.000 2.049 141 Q HA 0.002 4.342 4.340 -0.000 0.000 0.198 141 Q C 0.348 176.317 176.000 -0.051 0.000 0.971 141 Q CA 1.319 57.132 55.803 0.015 0.000 0.833 141 Q CB 0.010 28.802 28.738 0.090 0.000 0.896 141 Q HN 0.336 nan 8.270 nan 0.000 0.434 142 T N -1.994 112.477 114.554 -0.137 0.000 3.514 142 T HA 0.236 4.586 4.350 -0.000 0.000 0.259 142 T C -2.321 172.140 174.700 -0.400 0.000 1.466 142 T CA -1.628 60.369 62.100 -0.172 0.000 1.562 142 T CB 0.925 69.785 68.868 -0.013 0.000 0.924 142 T HN -0.074 nan 8.240 nan 0.000 0.678 143 P HA -0.238 nan 4.420 nan 0.000 0.216 143 P C 1.050 178.007 177.300 -0.573 0.000 1.157 143 P CA 1.542 64.184 63.100 -0.763 0.000 0.880 143 P CB 0.065 31.427 31.700 -0.564 0.000 0.791 144 N N -0.366 118.132 118.700 -0.337 0.000 2.058 144 N HA -0.158 4.582 4.740 -0.000 0.000 0.191 144 N C 2.105 177.471 175.510 -0.241 0.000 1.037 144 N CA 1.197 54.096 53.050 -0.251 0.000 0.848 144 N CB -0.632 37.755 38.487 -0.166 0.000 1.021 144 N HN 0.100 nan 8.380 nan 0.000 0.422 145 R N 0.897 121.286 120.500 -0.184 0.000 2.081 145 R HA -0.042 4.297 4.340 -0.000 0.000 0.235 145 R C 2.102 178.319 176.300 -0.138 0.000 1.131 145 R CA 1.406 57.459 56.100 -0.079 0.000 0.960 145 R CB -0.288 30.039 30.300 0.045 0.000 0.856 145 R HN 0.253 nan 8.270 nan 0.000 0.436 146 A N 0.776 123.325 122.820 -0.452 0.000 1.933 146 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 146 A C 2.067 179.367 177.584 -0.474 0.000 1.175 146 A CA 1.788 53.255 52.037 -0.949 0.000 0.628 146 A CB -0.448 17.544 19.000 -1.679 0.000 0.814 146 A HN 0.394 nan 8.150 nan 0.000 0.444 147 K N -0.299 119.883 120.400 -0.363 0.000 2.001 147 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 147 K C 2.284 178.807 176.600 -0.127 0.000 1.048 147 K CA 1.431 57.622 56.287 -0.160 0.000 0.932 147 K CB -0.179 32.210 32.500 -0.185 0.000 0.715 147 K HN 0.460 nan 8.250 nan 0.000 0.437 148 R N 0.085 120.463 120.500 -0.205 0.000 2.081 148 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 148 R C 2.286 178.527 176.300 -0.099 0.000 1.131 148 R CA 1.512 57.436 56.100 -0.293 0.000 0.960 148 R CB -0.681 29.178 30.300 -0.734 0.000 0.856 148 R HN 0.041 nan 8.270 nan 0.000 0.436 149 V N 1.842 121.768 119.914 0.020 0.000 2.219 149 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 149 V C 2.347 178.469 176.094 0.047 0.000 1.053 149 V CA 2.072 64.427 62.300 0.092 0.000 1.009 149 V CB -0.475 31.540 31.823 0.321 0.000 0.636 149 V HN 0.230 nan 8.190 nan 0.000 0.445 150 I N -0.230 120.438 120.570 0.164 0.000 2.151 150 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 150 I C 2.578 178.786 176.117 0.152 0.000 1.080 150 I CA 2.192 63.642 61.300 0.250 0.000 1.339 150 I CB -0.697 37.419 38.000 0.194 0.000 1.039 150 I HN 0.337 nan 8.210 nan 0.000 0.409 151 T N -0.324 114.259 114.554 0.048 0.000 2.684 151 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 151 T C 1.931 176.607 174.700 -0.040 0.000 1.036 151 T CA 2.169 64.270 62.100 0.002 0.000 1.148 151 T CB -0.414 68.429 68.868 -0.043 0.000 0.863 151 T HN 0.381 nan 8.240 nan 0.000 0.436 152 T N 1.371 115.879 114.554 -0.077 0.000 2.737 152 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 152 T C 1.451 176.012 174.700 -0.231 0.000 1.040 152 T CA 1.032 63.025 62.100 -0.178 0.000 1.142 152 T CB -0.423 68.333 68.868 -0.187 0.000 0.861 152 T HN 0.255 nan 8.240 nan 0.000 0.456 153 F N 1.045 120.901 119.950 -0.156 0.000 2.502 153 F HA 0.196 4.723 4.527 -0.000 0.000 0.298 153 F C 2.343 177.903 175.800 -0.401 0.000 1.111 153 F CA 0.080 57.918 58.000 -0.271 0.000 1.445 153 F CB -0.332 38.634 39.000 -0.056 0.000 1.081 153 F HN 0.016 nan 8.300 nan 0.000 0.558 154 R N -0.247 120.236 120.500 -0.028 0.000 2.055 154 R HA -0.104 4.236 4.340 -0.000 0.000 0.226 154 R C 2.313 178.489 176.300 -0.207 0.000 1.135 154 R CA 1.945 58.016 56.100 -0.049 0.000 0.959 154 R CB -0.462 29.866 30.300 0.047 0.000 0.854 154 R HN 0.324 nan 8.270 nan 0.000 0.431 155 T N -3.207 111.235 114.554 -0.186 0.000 3.067 155 T HA 0.120 4.470 4.350 -0.000 0.000 0.257 155 T C 1.130 175.669 174.700 -0.269 0.000 1.105 155 T CA 0.709 62.702 62.100 -0.178 0.000 1.104 155 T CB 0.399 69.197 68.868 -0.118 0.000 0.925 155 T HN 0.446 nan 8.240 nan 0.000 0.498 156 G N 1.638 110.215 108.800 -0.372 0.000 2.246 156 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.273 156 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.273 156 G C 0.165 174.846 174.900 -0.366 0.000 1.055 156 G CA 0.727 45.581 45.100 -0.410 0.000 0.851 156 G HN 1.465 nan 8.290 nan 0.000 0.500 157 T N -5.378 108.963 114.554 -0.355 0.000 2.821 157 T HA 0.517 4.867 4.350 -0.000 0.000 0.306 157 T C 0.544 175.074 174.700 -0.284 0.000 1.313 157 T CA -0.328 61.566 62.100 -0.344 0.000 1.012 157 T CB 0.892 69.678 68.868 -0.137 0.000 1.298 157 T HN 0.275 nan 8.240 nan 0.000 0.502 158 W N 0.612 121.917 121.300 0.009 0.000 3.077 158 W HA 0.110 4.770 4.660 -0.000 0.000 0.245 158 W C 1.385 177.955 176.519 0.084 0.000 1.316 158 W CA -0.154 57.228 57.345 0.061 0.000 1.537 158 W CB -0.072 29.402 29.460 0.023 0.000 1.131 158 W HN 0.752 nan 8.180 nan 0.000 0.695 159 D N 0.856 121.375 120.400 0.198 0.000 2.149 159 D HA -0.292 4.348 4.640 -0.000 0.000 0.194 159 D C 2.223 178.571 176.300 0.080 0.000 1.001 159 D CA 1.924 55.992 54.000 0.113 0.000 0.849 159 D CB -0.965 39.860 40.800 0.041 0.000 0.939 159 D HN 0.203 nan 8.370 nan 0.000 0.449 160 A N 0.380 123.236 122.820 0.060 0.000 1.954 160 A HA -0.271 4.049 4.320 -0.000 0.000 0.222 160 A C 1.970 179.413 177.584 -0.235 0.000 1.199 160 A CA 1.873 53.865 52.037 -0.074 0.000 0.657 160 A CB -1.027 17.987 19.000 0.024 0.000 0.823 160 A HN 0.352 nan 8.150 nan 0.000 0.463 161 Y N -0.436 119.924 120.300 0.100 0.000 2.441 161 Y HA 0.149 4.699 4.550 -0.000 0.000 0.288 161 Y C 1.336 177.254 175.900 0.030 0.000 1.118 161 Y CA 0.394 58.538 58.100 0.073 0.000 1.215 161 Y CB 0.058 38.591 38.460 0.122 0.000 1.118 161 Y HN 0.175 nan 8.280 nan 0.000 0.547 162 K N 0.000 120.512 120.400 0.186 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.342 56.287 0.092 0.000 0.838 162 K CB 0.000 32.557 32.500 0.096 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543