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 1t19_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEHVAFGSED IENTLAKMDD GQLDGLAFGA IQLDGDGNIL QYNAAQGDIT DATA SEQUENCE GRDPKQVIGK NFFKDVAPCT DSPEFYGKFK EGVASGNLNT MFEYTFDYQM DATA SEQUENCE TPTKVKVHMK KALSGDSYWV FVKRV 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 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 2 E N 2.283 122.433 120.200 -0.083 0.000 2.194 2 E HA 0.252 4.604 4.350 0.003 0.000 0.284 2 E C -0.746 175.803 176.600 -0.085 0.000 1.035 2 E CA -0.211 56.167 56.400 -0.036 0.000 0.836 2 E CB 0.493 30.147 29.700 -0.077 0.000 1.070 2 E HN 0.519 nan 8.360 nan 0.000 0.401 3 H N 1.223 120.264 119.070 -0.049 0.000 3.008 3 H HA 0.276 4.835 4.556 0.004 0.000 0.268 3 H C -0.573 174.741 175.328 -0.024 0.000 1.323 3 H CA -0.142 55.888 56.048 -0.031 0.000 1.401 3 H CB 0.094 29.844 29.762 -0.019 0.000 1.556 3 H HN 0.017 nan 8.280 nan 0.000 0.502 4 V N 1.779 121.707 119.914 0.024 0.000 2.686 4 V HA 0.588 4.710 4.120 0.003 0.000 0.306 4 V C -0.078 176.111 176.094 0.159 0.000 1.065 4 V CA -1.161 61.173 62.300 0.056 0.000 0.894 4 V CB 1.982 33.814 31.823 0.016 0.000 1.004 4 V HN 0.760 nan 8.190 nan 0.000 0.424 5 A N 3.862 126.749 122.820 0.112 0.000 2.301 5 A HA 0.715 5.037 4.320 0.003 0.000 0.298 5 A C -0.523 177.057 177.584 -0.007 0.000 1.185 5 A CA -0.384 51.720 52.037 0.112 0.000 0.830 5 A CB 0.228 19.255 19.000 0.044 0.000 1.112 5 A HN 0.902 nan 8.150 nan 0.000 0.508 6 F N 2.935 122.723 119.950 -0.270 0.000 2.604 6 F HA 0.316 4.847 4.527 0.006 0.000 0.393 6 F C 1.435 176.971 175.800 -0.441 0.000 1.043 6 F CA 1.862 59.413 58.000 -0.749 0.000 1.227 6 F CB 0.326 38.949 39.000 -0.628 0.000 1.016 6 F HN 1.227 nan 8.300 nan 0.000 0.556 7 G N 2.856 111.129 108.800 -0.879 0.000 2.199 7 G HA2 -0.282 3.680 3.960 0.003 0.000 0.254 7 G HA3 -0.282 3.680 3.960 0.003 0.000 0.254 7 G C 0.455 175.148 174.900 -0.344 0.000 0.982 7 G CA 0.093 44.809 45.100 -0.639 0.000 0.632 7 G HN 0.863 nan 8.290 nan 0.000 0.529 8 S N 0.540 116.083 115.700 -0.261 0.000 2.561 8 S HA 0.253 4.725 4.470 0.003 0.000 0.294 8 S C 1.389 175.925 174.600 -0.106 0.000 1.294 8 S CA 0.697 58.810 58.200 -0.145 0.000 1.055 8 S CB 1.152 64.283 63.200 -0.115 0.000 0.819 8 S HN 0.462 nan 8.310 nan 0.000 0.503 9 E N 1.540 121.703 120.200 -0.060 0.000 2.028 9 E HA -0.085 4.267 4.350 0.003 0.000 0.191 9 E C 0.522 177.120 176.600 -0.002 0.000 0.988 9 E CA 1.137 57.523 56.400 -0.022 0.000 0.799 9 E CB 0.087 29.777 29.700 -0.015 0.000 0.755 9 E HN 0.557 nan 8.360 nan 0.000 0.447 10 D N 0.285 120.678 120.400 -0.012 0.000 2.676 10 D HA 0.027 4.669 4.640 0.003 0.000 0.239 10 D C 1.326 177.617 176.300 -0.016 0.000 1.213 10 D CA -0.008 53.992 54.000 0.001 0.000 0.835 10 D CB 0.006 40.807 40.800 0.003 0.000 1.009 10 D HN 0.209 nan 8.370 nan 0.000 0.479 11 I N 1.450 121.993 120.570 -0.044 0.000 2.264 11 I HA -0.291 3.881 4.170 0.003 0.000 0.248 11 I C 2.456 178.528 176.117 -0.076 0.000 1.111 11 I CA 1.436 62.665 61.300 -0.118 0.000 1.382 11 I CB 0.158 38.001 38.000 -0.262 0.000 1.060 11 I HN -0.032 nan 8.210 nan 0.000 0.418 12 E N 0.535 120.753 120.200 0.029 0.000 2.204 12 E HA -0.254 4.098 4.350 0.003 0.000 0.195 12 E C 1.452 178.119 176.600 0.113 0.000 0.990 12 E CA 1.588 58.065 56.400 0.129 0.000 0.821 12 E CB -0.770 29.057 29.700 0.212 0.000 0.750 12 E HN 0.565 nan 8.360 nan 0.000 0.477 13 N N 0.626 119.362 118.700 0.060 0.000 2.207 13 N HA -0.052 4.690 4.740 0.003 0.000 0.182 13 N C 1.758 177.290 175.510 0.037 0.000 1.020 13 N CA 1.958 55.039 53.050 0.052 0.000 0.858 13 N CB -0.571 37.936 38.487 0.034 0.000 0.991 13 N HN 0.132 nan 8.380 nan 0.000 0.427 14 T N 0.675 115.232 114.554 0.005 0.000 2.746 14 T HA -0.033 4.319 4.350 0.003 0.000 0.267 14 T C 1.368 176.061 174.700 -0.011 0.000 1.039 14 T CA 0.755 62.848 62.100 -0.011 0.000 1.142 14 T CB -0.148 68.698 68.868 -0.036 0.000 0.866 14 T HN 0.017 nan 8.240 nan 0.000 0.444 15 L N 0.786 121.990 121.223 -0.032 0.000 2.552 15 L HA 0.330 4.672 4.340 0.003 0.000 0.227 15 L C 2.406 179.355 176.870 0.132 0.000 1.146 15 L CA 0.352 55.169 54.840 -0.039 0.000 0.858 15 L CB -1.040 40.836 42.059 -0.305 0.000 0.969 15 L HN 0.180 nan 8.230 nan 0.000 0.451 16 A N 0.218 123.123 122.820 0.143 0.000 2.014 16 A HA -0.182 4.140 4.320 0.003 0.000 0.218 16 A C 2.245 179.895 177.584 0.110 0.000 1.163 16 A CA 1.430 53.565 52.037 0.164 0.000 0.652 16 A CB -0.336 18.740 19.000 0.127 0.000 0.808 16 A HN 0.542 nan 8.150 nan 0.000 0.449 17 K N -1.030 119.415 120.400 0.075 0.000 2.365 17 K HA 0.140 4.462 4.320 0.003 0.000 0.197 17 K C 0.675 177.307 176.600 0.053 0.000 1.042 17 K CA 0.269 56.587 56.287 0.053 0.000 0.987 17 K CB -0.139 32.381 32.500 0.034 0.000 0.779 17 K HN 0.434 nan 8.250 nan 0.000 0.484 18 M N 1.245 120.884 119.600 0.064 0.000 2.283 18 M HA 0.217 4.699 4.480 0.003 0.000 0.314 18 M C -0.559 175.790 176.300 0.081 0.000 1.153 18 M CA -0.452 54.882 55.300 0.056 0.000 1.084 18 M CB 1.012 33.634 32.600 0.036 0.000 1.468 18 M HN -0.020 nan 8.290 nan 0.000 0.474 19 D N -0.453 119.986 120.400 0.065 0.000 2.621 19 D HA 0.183 4.825 4.640 0.003 0.000 0.255 19 D C 0.221 176.566 176.300 0.074 0.000 1.122 19 D CA -0.249 53.792 54.000 0.069 0.000 1.096 19 D CB 0.979 41.807 40.800 0.047 0.000 1.282 19 D HN 0.614 nan 8.370 nan 0.000 0.619 20 D N -1.025 119.416 120.400 0.069 0.000 2.123 20 D HA -0.077 4.565 4.640 0.003 0.000 0.196 20 D C 1.833 178.165 176.300 0.052 0.000 0.992 20 D CA 1.306 55.349 54.000 0.071 0.000 0.833 20 D CB -0.433 40.404 40.800 0.062 0.000 0.954 20 D HN 0.399 nan 8.370 nan 0.000 0.455 21 G N 0.498 109.321 108.800 0.038 0.000 2.480 21 G HA2 -0.345 3.617 3.960 0.003 0.000 0.216 21 G HA3 -0.345 3.617 3.960 0.003 0.000 0.216 21 G C 1.618 176.527 174.900 0.014 0.000 1.200 21 G CA 0.931 46.046 45.100 0.025 0.000 0.782 21 G HN 0.337 nan 8.290 nan 0.000 0.554 22 Q N -0.089 119.720 119.800 0.014 0.000 2.291 22 Q HA 0.101 4.443 4.340 0.003 0.000 0.206 22 Q C 2.549 178.536 176.000 -0.022 0.000 0.976 22 Q CA 0.494 56.295 55.803 -0.004 0.000 0.875 22 Q CB -0.227 28.513 28.738 0.003 0.000 0.927 22 Q HN 0.425 nan 8.270 nan 0.000 0.450 23 L N 0.681 121.906 121.223 0.004 0.000 2.141 23 L HA -0.184 4.158 4.340 0.003 0.000 0.209 23 L C 1.351 178.192 176.870 -0.049 0.000 1.094 23 L CA 0.803 55.637 54.840 -0.011 0.000 0.763 23 L CB -0.190 41.911 42.059 0.070 0.000 0.908 23 L HN 0.218 nan 8.230 nan 0.000 0.437 24 D N -0.104 120.283 120.400 -0.021 0.000 2.350 24 D HA -0.089 4.553 4.640 0.003 0.000 0.216 24 D C 1.770 178.033 176.300 -0.063 0.000 0.968 24 D CA 1.010 54.994 54.000 -0.027 0.000 0.894 24 D CB -0.030 40.772 40.800 0.002 0.000 0.909 24 D HN 0.321 nan 8.370 nan 0.000 0.520 25 G N -0.117 108.633 108.800 -0.082 0.000 3.314 25 G HA2 0.218 4.180 3.960 0.003 0.000 0.238 25 G HA3 0.218 4.180 3.960 0.003 0.000 0.238 25 G C 0.501 175.294 174.900 -0.178 0.000 1.184 25 G CA -0.280 44.760 45.100 -0.101 0.000 0.806 25 G HN 0.143 nan 8.290 nan 0.000 0.536 26 L N 0.157 121.225 121.223 -0.257 0.000 2.399 26 L HA 0.420 4.762 4.340 0.003 0.000 0.266 26 L C 1.712 178.333 176.870 -0.415 0.000 1.114 26 L CA -0.723 53.837 54.840 -0.467 0.000 0.804 26 L CB 1.652 43.256 42.059 -0.758 0.000 1.146 26 L HN 0.110 nan 8.230 nan 0.000 0.451 27 A N 2.538 125.091 122.820 -0.445 0.000 2.167 27 A HA 0.100 4.422 4.320 0.003 0.000 0.214 27 A C 0.225 177.776 177.584 -0.055 0.000 1.151 27 A CA 0.626 52.550 52.037 -0.187 0.000 0.735 27 A CB -0.457 18.507 19.000 -0.061 0.000 0.802 27 A HN 0.558 nan 8.150 nan 0.000 0.467 28 F N -3.804 116.142 119.950 -0.007 0.000 2.629 28 F HA 0.721 5.249 4.527 0.002 0.000 0.316 28 F C 0.409 176.254 175.800 0.075 0.000 1.081 28 F CA -1.605 56.419 58.000 0.041 0.000 0.954 28 F CB 0.421 39.513 39.000 0.153 0.000 1.337 28 F HN -0.020 nan 8.300 nan 0.000 0.474 29 G N 0.411 109.416 108.800 0.342 0.000 2.340 29 G HA2 0.460 4.422 3.960 0.003 0.000 0.245 29 G HA3 0.460 4.422 3.960 0.003 0.000 0.245 29 G C -0.979 174.167 174.900 0.411 0.000 1.294 29 G CA 0.094 45.339 45.100 0.240 0.000 0.896 29 G HN 1.150 nan 8.290 nan 0.000 0.522 30 A N 2.506 125.455 122.820 0.216 0.000 2.381 30 A HA 0.729 5.051 4.320 0.003 0.000 0.299 30 A C -0.547 177.095 177.584 0.096 0.000 1.049 30 A CA -0.577 51.642 52.037 0.302 0.000 0.715 30 A CB 1.159 20.367 19.000 0.347 0.000 1.222 30 A HN 0.672 nan 8.150 nan 0.000 0.428 31 I N 1.614 122.220 120.570 0.061 0.000 2.466 31 I HA 0.358 4.530 4.170 0.003 0.000 0.289 31 I C -0.184 175.908 176.117 -0.041 0.000 1.026 31 I CA -0.323 60.942 61.300 -0.058 0.000 1.078 31 I CB 2.212 40.041 38.000 -0.285 0.000 1.249 31 I HN 0.755 nan 8.210 nan 0.000 0.429 32 Q N 6.738 126.463 119.800 -0.125 0.000 2.325 32 Q HA 0.636 4.978 4.340 0.003 0.000 0.262 32 Q C -1.619 174.208 176.000 -0.288 0.000 0.968 32 Q CA -0.618 54.918 55.803 -0.445 0.000 0.877 32 Q CB 1.498 29.805 28.738 -0.719 0.000 1.253 32 Q HN 0.593 nan 8.270 nan 0.000 0.448 33 L N 2.589 123.663 121.223 -0.250 0.000 2.330 33 L HA 0.480 4.822 4.340 0.003 0.000 0.271 33 L C 0.016 176.920 176.870 0.056 0.000 1.013 33 L CA -1.110 53.664 54.840 -0.110 0.000 0.816 33 L CB 1.352 43.305 42.059 -0.177 0.000 1.287 33 L HN 0.731 nan 8.230 nan 0.000 0.435 34 D N 0.447 120.910 120.400 0.106 0.000 2.478 34 D HA 0.146 4.788 4.640 0.003 0.000 0.269 34 D C 1.150 177.691 176.300 0.402 0.000 1.232 34 D CA -0.310 53.803 54.000 0.187 0.000 1.059 34 D CB 0.700 41.559 40.800 0.099 0.000 1.104 34 D HN 0.552 nan 8.370 nan 0.000 0.566 35 G N -1.419 107.600 108.800 0.365 0.000 2.598 35 G HA2 -0.133 3.829 3.960 0.003 0.000 0.215 35 G HA3 -0.133 3.829 3.960 0.003 0.000 0.215 35 G C 0.690 175.775 174.900 0.308 0.000 1.131 35 G CA 0.214 45.526 45.100 0.354 0.000 0.785 35 G HN 0.472 nan 8.290 nan 0.000 0.539 36 D N -0.228 120.346 120.400 0.290 0.000 2.369 36 D HA 0.201 4.843 4.640 0.003 0.000 0.211 36 D C 1.866 178.373 176.300 0.345 0.000 1.077 36 D CA 0.733 54.899 54.000 0.277 0.000 0.842 36 D CB 0.497 41.398 40.800 0.168 0.000 0.947 36 D HN 0.341 nan 8.370 nan 0.000 0.509 37 G N 1.112 110.137 108.800 0.375 0.000 2.176 37 G HA2 -0.231 3.731 3.960 0.003 0.000 0.232 37 G HA3 -0.231 3.731 3.960 0.003 0.000 0.232 37 G C 0.246 175.157 174.900 0.019 0.000 0.986 37 G CA -0.521 44.714 45.100 0.225 0.000 0.643 37 G HN 0.179 nan 8.290 nan 0.000 0.522 38 N N 0.514 119.247 118.700 0.056 0.000 2.530 38 N HA 0.373 5.115 4.740 0.003 0.000 0.273 38 N C 0.557 176.045 175.510 -0.036 0.000 1.173 38 N CA 0.032 53.085 53.050 0.005 0.000 0.967 38 N CB 0.956 39.458 38.487 0.024 0.000 1.109 38 N HN 0.308 nan 8.380 nan 0.000 0.453 39 I N 2.750 123.294 120.570 -0.043 0.000 2.379 39 I HA 0.021 4.193 4.170 0.003 0.000 0.290 39 I C 1.305 177.406 176.117 -0.027 0.000 1.063 39 I CA -0.131 61.142 61.300 -0.044 0.000 1.351 39 I CB 0.642 38.640 38.000 -0.003 0.000 1.410 39 I HN 0.367 nan 8.210 nan 0.000 0.505 40 L N 4.958 126.154 121.223 -0.045 0.000 2.286 40 L HA 0.177 4.519 4.340 0.003 0.000 0.203 40 L C 0.721 177.589 176.870 -0.002 0.000 1.068 40 L CA 0.552 55.368 54.840 -0.039 0.000 0.811 40 L CB -0.047 41.962 42.059 -0.084 0.000 0.989 40 L HN 0.584 nan 8.230 nan 0.000 0.467 41 Q N -0.906 118.901 119.800 0.012 0.000 2.423 41 Q HA 0.409 4.751 4.340 0.003 0.000 0.278 41 Q C -1.853 174.258 176.000 0.185 0.000 1.097 41 Q CA -0.531 55.331 55.803 0.099 0.000 0.809 41 Q CB 3.194 32.005 28.738 0.121 0.000 1.391 41 Q HN -0.003 nan 8.270 nan 0.000 0.428 42 Y N 2.563 122.899 120.300 0.060 0.000 2.274 42 Y HA 0.150 4.701 4.550 0.002 0.000 0.323 42 Y C -0.707 175.239 175.900 0.077 0.000 1.171 42 Y CA -0.845 57.293 58.100 0.063 0.000 1.163 42 Y CB 0.799 39.279 38.460 0.034 0.000 1.183 42 Y HN 0.727 nan 8.280 nan 0.000 0.424 43 N N 2.829 121.553 118.700 0.040 0.000 2.448 43 N HA 0.426 5.168 4.740 0.003 0.000 0.274 43 N C 0.962 176.516 175.510 0.074 0.000 1.239 43 N CA 0.188 53.279 53.050 0.069 0.000 0.982 43 N CB 0.960 39.462 38.487 0.024 0.000 1.199 43 N HN 0.593 nan 8.380 nan 0.000 0.576 44 A N 0.180 123.034 122.820 0.056 0.000 1.883 44 A HA -0.044 4.278 4.320 0.003 0.000 0.217 44 A C 2.213 179.824 177.584 0.046 0.000 1.186 44 A CA 2.636 54.708 52.037 0.057 0.000 0.624 44 A CB -1.523 17.493 19.000 0.027 0.000 0.822 44 A HN 0.904 nan 8.150 nan 0.000 0.444 45 A N -1.076 121.749 122.820 0.008 0.000 1.902 45 A HA -0.199 4.123 4.320 0.003 0.000 0.217 45 A C 2.153 179.759 177.584 0.037 0.000 1.181 45 A CA 2.161 54.204 52.037 0.011 0.000 0.623 45 A CB -0.535 18.454 19.000 -0.019 0.000 0.818 45 A HN 0.570 nan 8.150 nan 0.000 0.443 46 Q N -0.075 119.723 119.800 -0.003 0.000 2.084 46 Q HA -0.051 4.291 4.340 0.003 0.000 0.202 46 Q C 1.960 178.025 176.000 0.109 0.000 0.978 46 Q CA 2.225 58.004 55.803 -0.040 0.000 0.844 46 Q CB -1.036 27.451 28.738 -0.418 0.000 0.898 46 Q HN 0.495 nan 8.270 nan 0.000 0.426 47 G N 0.235 109.159 108.800 0.206 0.000 2.469 47 G HA2 -0.301 3.661 3.960 0.003 0.000 0.219 47 G HA3 -0.301 3.661 3.960 0.003 0.000 0.219 47 G C 1.088 176.085 174.900 0.161 0.000 1.150 47 G CA 1.060 46.326 45.100 0.276 0.000 0.763 47 G HN 0.398 nan 8.290 nan 0.000 0.561 48 D N 0.372 120.839 120.400 0.111 0.000 2.182 48 D HA -0.078 4.564 4.640 0.003 0.000 0.201 48 D C 2.473 178.825 176.300 0.087 0.000 0.986 48 D CA 0.568 54.615 54.000 0.079 0.000 0.847 48 D CB -0.077 40.754 40.800 0.052 0.000 0.942 48 D HN 0.413 nan 8.370 nan 0.000 0.467 49 I N 0.207 120.844 120.570 0.112 0.000 2.339 49 I HA -0.155 4.017 4.170 0.003 0.000 0.245 49 I C 2.301 178.517 176.117 0.165 0.000 1.096 49 I CA 1.416 62.792 61.300 0.127 0.000 1.408 49 I CB -0.113 37.975 38.000 0.147 0.000 1.092 49 I HN 0.056 nan 8.210 nan 0.000 0.423 50 T N -2.764 111.914 114.554 0.206 0.000 3.037 50 T HA 0.266 4.618 4.350 0.003 0.000 0.251 50 T C 1.567 176.354 174.700 0.144 0.000 1.079 50 T CA 0.546 62.776 62.100 0.216 0.000 1.067 50 T CB 0.702 69.741 68.868 0.284 0.000 0.948 50 T HN 0.485 nan 8.240 nan 0.000 0.496 51 G N 1.460 110.338 108.800 0.129 0.000 2.159 51 G HA2 -0.255 3.707 3.960 0.003 0.000 0.256 51 G HA3 -0.255 3.707 3.960 0.003 0.000 0.256 51 G C 0.127 175.070 174.900 0.070 0.000 0.977 51 G CA -0.078 45.072 45.100 0.082 0.000 0.652 51 G HN 0.673 nan 8.290 nan 0.000 0.531 52 R N 0.788 121.353 120.500 0.108 0.000 2.539 52 R HA 0.481 4.823 4.340 0.003 0.000 0.275 52 R C -0.057 176.259 176.300 0.027 0.000 1.077 52 R CA -0.413 55.705 56.100 0.031 0.000 1.097 52 R CB 0.545 30.823 30.300 -0.037 0.000 1.018 52 R HN 0.186 nan 8.270 nan 0.000 0.483 53 D N 3.286 123.659 120.400 -0.044 0.000 2.339 53 D HA 0.124 4.766 4.640 0.003 0.000 0.241 53 D C -1.669 174.582 176.300 -0.082 0.000 1.183 53 D CA -2.113 51.870 54.000 -0.028 0.000 0.859 53 D CB 1.348 42.130 40.800 -0.030 0.000 1.067 53 D HN 0.173 nan 8.370 nan 0.000 0.484 54 P HA -0.204 nan 4.420 nan 0.000 0.219 54 P C 1.016 178.289 177.300 -0.044 0.000 1.158 54 P CA 1.658 64.790 63.100 0.053 0.000 0.895 54 P CB 0.391 32.190 31.700 0.165 0.000 0.792 55 K N -0.953 119.434 120.400 -0.022 0.000 2.155 55 K HA -0.059 4.263 4.320 0.003 0.000 0.203 55 K C 2.179 178.744 176.600 -0.059 0.000 1.052 55 K CA 0.953 57.225 56.287 -0.025 0.000 0.948 55 K CB -0.176 32.321 32.500 -0.006 0.000 0.728 55 K HN 0.217 nan 8.250 nan 0.000 0.448 56 Q N -0.132 119.618 119.800 -0.084 0.000 2.435 56 Q HA -0.060 4.282 4.340 0.003 0.000 0.207 56 Q C 1.643 177.572 176.000 -0.119 0.000 0.956 56 Q CA 1.146 56.898 55.803 -0.086 0.000 0.917 56 Q CB 0.442 29.134 28.738 -0.076 0.000 0.997 56 Q HN 0.290 nan 8.270 nan 0.000 0.497 57 V N -3.341 116.460 119.914 -0.187 0.000 3.621 57 V HA 0.158 4.280 4.120 0.003 0.000 0.263 57 V C 1.025 177.034 176.094 -0.142 0.000 1.272 57 V CA -0.233 61.942 62.300 -0.208 0.000 1.080 57 V CB 0.059 31.652 31.823 -0.383 0.000 0.816 57 V HN 0.052 nan 8.190 nan 0.000 0.451 58 I N 3.144 123.650 120.570 -0.107 0.000 2.742 58 I HA 0.313 4.485 4.170 0.003 0.000 0.287 58 I C 1.548 177.642 176.117 -0.038 0.000 1.186 58 I CA 1.908 63.182 61.300 -0.045 0.000 1.417 58 I CB -0.271 37.721 38.000 -0.012 0.000 1.377 58 I HN 0.590 nan 8.210 nan 0.000 0.556 59 G N 5.964 114.746 108.800 -0.030 0.000 2.259 59 G HA2 -0.210 3.752 3.960 0.003 0.000 0.217 59 G HA3 -0.210 3.752 3.960 0.003 0.000 0.217 59 G C 0.385 175.268 174.900 -0.028 0.000 1.001 59 G CA -0.455 44.631 45.100 -0.024 0.000 0.627 59 G HN 0.547 nan 8.290 nan 0.000 0.501 60 K N 0.778 121.152 120.400 -0.042 0.000 2.126 60 K HA 0.361 4.683 4.320 0.003 0.000 0.257 60 K C -0.071 176.503 176.600 -0.043 0.000 1.007 60 K CA -0.645 55.614 56.287 -0.048 0.000 0.928 60 K CB 0.590 33.048 32.500 -0.069 0.000 1.013 60 K HN 0.148 nan 8.250 nan 0.000 0.473 61 N N 1.896 120.565 118.700 -0.050 0.000 2.430 61 N HA -0.010 4.732 4.740 0.003 0.000 0.265 61 N C 0.267 175.704 175.510 -0.123 0.000 1.100 61 N CA 0.013 53.030 53.050 -0.055 0.000 0.961 61 N CB 0.448 38.916 38.487 -0.031 0.000 1.075 61 N HN 0.493 nan 8.380 nan 0.000 0.478 62 F N 4.602 124.319 119.950 -0.388 0.000 2.134 62 F HA -0.089 4.439 4.527 0.001 0.000 0.299 62 F C 1.098 176.505 175.800 -0.656 0.000 1.097 62 F CA 1.512 59.159 58.000 -0.588 0.000 1.264 62 F CB -0.078 38.400 39.000 -0.870 0.000 1.001 62 F HN 0.498 nan 8.300 nan 0.000 0.479 63 F N 0.293 120.017 119.950 -0.376 0.000 2.335 63 F HA 0.058 4.585 4.527 -0.000 0.000 0.296 63 F C 2.407 177.919 175.800 -0.480 0.000 1.091 63 F CA 1.216 58.855 58.000 -0.603 0.000 1.399 63 F CB -0.800 37.648 39.000 -0.920 0.000 1.067 63 F HN -0.099 nan 8.300 nan 0.000 0.520 64 K N -0.290 120.004 120.400 -0.178 0.000 2.202 64 K HA -0.042 4.280 4.320 0.003 0.000 0.201 64 K C 1.116 177.604 176.600 -0.186 0.000 1.051 64 K CA 1.158 57.356 56.287 -0.149 0.000 0.977 64 K CB 0.160 32.618 32.500 -0.071 0.000 0.792 64 K HN 0.064 nan 8.250 nan 0.000 0.469 65 D N -0.381 119.899 120.400 -0.199 0.000 2.566 65 D HA -0.019 4.623 4.640 0.003 0.000 0.253 65 D C 1.864 178.041 176.300 -0.205 0.000 0.992 65 D CA 0.795 54.696 54.000 -0.164 0.000 0.940 65 D CB 0.338 41.072 40.800 -0.110 0.000 1.095 65 D HN -0.004 nan 8.370 nan 0.000 0.480 66 V N 0.786 120.537 119.914 -0.272 0.000 2.685 66 V HA 0.211 4.333 4.120 0.003 0.000 0.244 66 V C 1.138 176.978 176.094 -0.423 0.000 1.054 66 V CA 1.018 63.162 62.300 -0.259 0.000 1.076 66 V CB 0.090 31.789 31.823 -0.206 0.000 0.725 66 V HN 0.164 nan 8.190 nan 0.000 0.467 67 A N 0.625 122.980 122.820 -0.775 0.000 3.258 67 A HA 0.525 4.847 4.320 0.003 0.000 0.318 67 A C -1.487 175.625 177.584 -0.787 0.000 0.990 67 A CA -0.888 50.590 52.037 -0.931 0.000 0.885 67 A CB 0.259 18.247 19.000 -1.686 0.000 1.090 67 A HN 0.288 nan 8.150 nan 0.000 0.479 68 P HA -0.146 nan 4.420 nan 0.000 0.222 68 P C 1.641 178.735 177.300 -0.343 0.000 1.147 68 P CA 1.550 64.339 63.100 -0.517 0.000 0.790 68 P CB -0.370 30.947 31.700 -0.638 0.000 0.780 69 C N -1.083 118.024 119.300 -0.321 0.000 2.449 69 C HA 0.053 4.515 4.460 0.003 0.000 0.283 69 C C 2.403 177.419 174.990 0.042 0.000 1.453 69 C CA 1.098 60.074 59.018 -0.070 0.000 1.779 69 C CB -2.360 25.403 27.740 0.039 0.000 1.779 69 C HN 0.340 nan 8.230 nan 0.000 0.546 70 T N -3.647 110.771 114.554 -0.227 0.000 3.060 70 T HA 0.057 4.409 4.350 0.003 0.000 0.249 70 T C 0.437 175.144 174.700 0.013 0.000 1.079 70 T CA 0.603 62.524 62.100 -0.297 0.000 1.013 70 T CB -0.532 67.659 68.868 -1.128 0.000 0.975 70 T HN 0.473 nan 8.240 nan 0.000 0.518 71 D N 2.078 122.473 120.400 -0.009 0.000 2.541 71 D HA 0.364 5.006 4.640 0.003 0.000 0.231 71 D C -0.648 175.750 176.300 0.165 0.000 1.163 71 D CA 0.241 54.290 54.000 0.082 0.000 1.077 71 D CB -0.416 40.376 40.800 -0.013 0.000 1.110 71 D HN 0.307 nan 8.370 nan 0.000 0.499 72 S N 2.092 117.930 115.700 0.230 0.000 2.588 72 S HA 0.427 4.899 4.470 0.003 0.000 0.269 72 S C -2.280 172.414 174.600 0.158 0.000 1.157 72 S CA -1.082 57.233 58.200 0.192 0.000 0.824 72 S CB 1.603 64.953 63.200 0.249 0.000 1.126 72 S HN 0.019 nan 8.310 nan 0.000 0.464 73 P HA 0.028 nan 4.420 nan 0.000 0.222 73 P C 0.392 177.710 177.300 0.030 0.000 1.147 73 P CA 0.944 64.057 63.100 0.022 0.000 0.790 73 P CB 0.128 31.831 31.700 0.004 0.000 0.780 74 E N -2.622 117.645 120.200 0.110 0.000 2.358 74 E HA -0.017 4.335 4.350 0.003 0.000 0.195 74 E C 1.217 177.791 176.600 -0.045 0.000 1.010 74 E CA 0.756 57.197 56.400 0.069 0.000 0.856 74 E CB -0.331 29.537 29.700 0.281 0.000 0.795 74 E HN 0.266 nan 8.360 nan 0.000 0.504 75 F N -1.865 118.067 119.950 -0.030 0.000 2.102 75 F HA 0.106 4.631 4.527 -0.004 0.000 0.245 75 F C 1.590 177.471 175.800 0.136 0.000 1.049 75 F CA -0.252 57.756 58.000 0.013 0.000 1.227 75 F CB -0.429 38.543 39.000 -0.047 0.000 1.527 75 F HN -0.108 nan 8.300 nan 0.000 0.624 76 Y N 1.487 121.946 120.300 0.266 0.000 2.165 76 Y HA -0.013 4.538 4.550 0.002 0.000 0.286 76 Y C 2.289 178.123 175.900 -0.111 0.000 1.155 76 Y CA 1.695 59.673 58.100 -0.203 0.000 1.164 76 Y CB -1.096 37.114 38.460 -0.416 0.000 0.978 76 Y HN 0.174 nan 8.280 nan 0.000 0.513 77 G N -0.143 108.611 108.800 -0.078 0.000 2.422 77 G HA2 -0.270 3.692 3.960 0.003 0.000 0.218 77 G HA3 -0.270 3.692 3.960 0.003 0.000 0.218 77 G C 1.795 176.616 174.900 -0.131 0.000 1.146 77 G CA 0.935 45.922 45.100 -0.187 0.000 0.769 77 G HN 0.402 nan 8.290 nan 0.000 0.547 78 K N -0.625 119.734 120.400 -0.068 0.000 2.097 78 K HA -0.000 4.322 4.320 0.003 0.000 0.205 78 K C 2.113 178.705 176.600 -0.014 0.000 1.050 78 K CA 1.007 57.251 56.287 -0.072 0.000 0.938 78 K CB -0.282 32.133 32.500 -0.142 0.000 0.718 78 K HN 0.328 nan 8.250 nan 0.000 0.442 79 F N 3.030 122.940 119.950 -0.067 0.000 2.146 79 F HA -0.189 4.340 4.527 0.004 0.000 0.298 79 F C 1.923 177.627 175.800 -0.159 0.000 1.096 79 F CA 1.575 59.545 58.000 -0.050 0.000 1.275 79 F CB -0.082 39.007 39.000 0.147 0.000 1.008 79 F HN -0.105 nan 8.300 nan 0.000 0.480 80 K N -0.416 119.811 120.400 -0.289 0.000 2.211 80 K HA -0.167 4.155 4.320 0.003 0.000 0.203 80 K C 1.983 178.370 176.600 -0.355 0.000 1.050 80 K CA 1.524 57.563 56.287 -0.412 0.000 0.945 80 K CB -0.609 31.645 32.500 -0.409 0.000 0.732 80 K HN 0.278 nan 8.250 nan 0.000 0.451 81 E N 1.241 121.281 120.200 -0.267 0.000 2.107 81 E HA -0.080 4.272 4.350 0.003 0.000 0.191 81 E C 2.132 178.617 176.600 -0.192 0.000 0.982 81 E CA 1.306 57.590 56.400 -0.192 0.000 0.809 81 E CB -0.140 29.478 29.700 -0.136 0.000 0.756 81 E HN 0.495 nan 8.360 nan 0.000 0.459 82 G N 0.575 109.232 108.800 -0.238 0.000 2.408 82 G HA2 -0.165 3.797 3.960 0.003 0.000 0.217 82 G HA3 -0.165 3.797 3.960 0.003 0.000 0.217 82 G C 1.757 176.517 174.900 -0.234 0.000 1.150 82 G CA 0.739 45.727 45.100 -0.187 0.000 0.776 82 G HN 0.202 nan 8.290 nan 0.000 0.542 83 V N 1.366 120.966 119.914 -0.523 0.000 2.427 83 V HA -0.080 4.042 4.120 0.003 0.000 0.248 83 V C 3.258 179.244 176.094 -0.181 0.000 1.051 83 V CA 1.941 63.959 62.300 -0.471 0.000 1.048 83 V CB -0.548 30.792 31.823 -0.806 0.000 0.666 83 V HN 0.455 nan 8.190 nan 0.000 0.456 84 A N -0.737 121.966 122.820 -0.195 0.000 1.929 84 A HA -0.130 4.192 4.320 0.003 0.000 0.216 84 A C 2.396 179.938 177.584 -0.069 0.000 1.176 84 A CA 1.979 53.947 52.037 -0.115 0.000 0.628 84 A CB -0.387 18.539 19.000 -0.125 0.000 0.816 84 A HN 0.507 nan 8.150 nan 0.000 0.444 85 S N -1.948 113.711 115.700 -0.069 0.000 2.478 85 S HA 0.333 4.805 4.470 0.003 0.000 0.222 85 S C 1.532 176.129 174.600 -0.005 0.000 1.008 85 S CA 0.837 59.016 58.200 -0.035 0.000 0.928 85 S CB 0.164 63.342 63.200 -0.037 0.000 0.781 85 S HN 1.583 nan 8.310 nan 0.000 0.518 86 G N 2.404 111.213 108.800 0.016 0.000 2.179 86 G HA2 -0.279 3.683 3.960 0.003 0.000 0.260 86 G HA3 -0.279 3.683 3.960 0.003 0.000 0.260 86 G C -0.244 174.700 174.900 0.074 0.000 0.977 86 G CA 0.282 45.418 45.100 0.062 0.000 0.641 86 G HN 0.740 nan 8.290 nan 0.000 0.533 87 N N -1.173 117.564 118.700 0.061 0.000 2.295 87 N HA 0.739 5.481 4.740 0.003 0.000 0.293 87 N C -1.071 174.481 175.510 0.071 0.000 1.040 87 N CA -1.105 51.985 53.050 0.067 0.000 0.840 87 N CB 2.561 41.071 38.487 0.040 0.000 1.468 87 N HN 0.652 nan 8.380 nan 0.000 0.478 88 L N 1.562 122.849 121.223 0.107 0.000 2.562 88 L HA 0.640 4.982 4.340 0.003 0.000 0.266 88 L C -1.964 174.981 176.870 0.125 0.000 0.949 88 L CA -0.231 54.672 54.840 0.105 0.000 0.879 88 L CB 2.122 44.254 42.059 0.122 0.000 1.278 88 L HN 0.908 nan 8.230 nan 0.000 0.404 89 N N 2.573 121.346 118.700 0.122 0.000 2.827 89 N HA 0.428 5.170 4.740 0.003 0.000 0.240 89 N C -1.856 173.768 175.510 0.190 0.000 1.352 89 N CA 0.038 53.189 53.050 0.169 0.000 0.760 89 N CB 1.274 39.854 38.487 0.156 0.000 1.426 89 N HN 0.670 nan 8.380 nan 0.000 0.561 90 T N 1.891 116.593 114.554 0.246 0.000 2.912 90 T HA 0.622 4.974 4.350 0.003 0.000 0.299 90 T C -1.297 173.626 174.700 0.372 0.000 1.052 90 T CA -0.506 61.749 62.100 0.258 0.000 0.996 90 T CB 0.908 69.896 68.868 0.201 0.000 1.070 90 T HN 0.378 nan 8.240 nan 0.000 0.465 91 M N 5.343 125.126 119.600 0.305 0.000 2.326 91 M HA 0.741 5.223 4.480 0.003 0.000 0.306 91 M C -1.805 174.701 176.300 0.344 0.000 1.054 91 M CA -0.730 54.706 55.300 0.226 0.000 0.922 91 M CB 0.989 33.613 32.600 0.040 0.000 1.632 91 M HN 0.711 nan 8.290 nan 0.000 0.436 92 F N 0.508 120.518 119.950 0.100 0.000 2.713 92 F HA 0.643 5.167 4.527 -0.004 0.000 0.311 92 F C -1.409 174.479 175.800 0.147 0.000 1.141 92 F CA -1.159 56.906 58.000 0.108 0.000 0.939 92 F CB 0.933 39.998 39.000 0.107 0.000 1.325 92 F HN 0.473 nan 8.300 nan 0.000 0.453 93 E N 0.479 120.840 120.200 0.268 0.000 2.277 93 E HA 0.505 4.857 4.350 0.003 0.000 0.274 93 E C -1.924 174.911 176.600 0.391 0.000 1.022 93 E CA -0.726 55.779 56.400 0.175 0.000 0.853 93 E CB 2.099 31.870 29.700 0.118 0.000 1.086 93 E HN 0.627 nan 8.360 nan 0.000 0.397 94 Y N -0.251 120.116 120.300 0.113 0.000 2.624 94 Y HA 0.234 4.801 4.550 0.029 0.000 0.334 94 Y C -1.083 174.874 175.900 0.095 0.000 1.155 94 Y CA -0.542 57.707 58.100 0.248 0.000 1.046 94 Y CB 2.301 41.073 38.460 0.520 0.000 1.316 94 Y HN 0.366 nan 8.280 nan 0.000 0.457 95 T N 4.876 119.412 114.554 -0.030 0.000 2.779 95 T HA 0.464 4.816 4.350 0.003 0.000 0.280 95 T C -1.391 173.555 174.700 0.411 0.000 0.987 95 T CA -0.358 61.782 62.100 0.067 0.000 0.966 95 T CB 0.177 69.031 68.868 -0.023 0.000 0.933 95 T HN 0.225 nan 8.240 nan 0.000 0.442 96 F N 4.092 124.148 119.950 0.176 0.000 2.391 96 F HA 0.360 4.890 4.527 0.005 0.000 0.359 96 F C 0.829 176.698 175.800 0.113 0.000 1.122 96 F CA -2.004 56.101 58.000 0.176 0.000 1.120 96 F CB 1.033 40.140 39.000 0.177 0.000 1.142 96 F HN 0.607 nan 8.300 nan 0.000 0.483 97 D N 0.589 121.153 120.400 0.274 0.000 2.594 97 D HA 0.021 4.663 4.640 0.003 0.000 0.256 97 D C -0.651 175.748 176.300 0.165 0.000 1.393 97 D CA -0.159 53.945 54.000 0.173 0.000 0.797 97 D CB -0.876 40.001 40.800 0.129 0.000 1.110 97 D HN 0.217 nan 8.370 nan 0.000 0.495 98 Y N 2.818 123.129 120.300 0.018 0.000 2.383 98 Y HA 0.275 4.824 4.550 -0.002 0.000 0.344 98 Y C 0.744 176.631 175.900 -0.021 0.000 0.986 98 Y CA -0.133 57.950 58.100 -0.027 0.000 1.175 98 Y CB 0.481 38.888 38.460 -0.089 0.000 1.152 98 Y HN 0.049 nan 8.280 nan 0.000 0.511 99 Q N 3.928 123.460 119.800 -0.446 0.000 2.481 99 Q HA -0.258 4.084 4.340 0.003 0.000 0.258 99 Q C -0.786 175.116 176.000 -0.163 0.000 0.961 99 Q CA 1.334 56.896 55.803 -0.402 0.000 1.121 99 Q CB -2.022 26.360 28.738 -0.595 0.000 1.503 99 Q HN 0.825 nan 8.270 nan 0.000 0.544 100 M N -3.935 115.626 119.600 -0.065 0.000 2.644 100 M HA 0.529 5.011 4.480 0.003 0.000 0.273 100 M C -0.549 175.768 176.300 0.029 0.000 1.253 100 M CA -1.027 54.273 55.300 0.000 0.000 0.852 100 M CB 1.633 34.264 32.600 0.051 0.000 1.708 100 M HN -0.166 nan 8.290 nan 0.000 0.471 101 T N 2.659 117.234 114.554 0.034 0.000 2.867 101 T HA 0.221 4.573 4.350 0.003 0.000 0.297 101 T C -2.435 172.303 174.700 0.064 0.000 0.989 101 T CA -0.104 62.019 62.100 0.038 0.000 1.159 101 T CB -0.332 68.554 68.868 0.031 0.000 0.928 101 T HN 0.404 nan 8.240 nan 0.000 0.538 102 P HA 0.073 nan 4.420 nan 0.000 0.258 102 P C -0.602 176.738 177.300 0.066 0.000 1.172 102 P CA 0.293 63.438 63.100 0.076 0.000 0.762 102 P CB 0.187 31.917 31.700 0.051 0.000 0.764 103 T N 4.242 118.850 114.554 0.090 0.000 2.847 103 T HA 0.247 4.599 4.350 0.003 0.000 0.291 103 T C -0.199 174.490 174.700 -0.019 0.000 0.998 103 T CA -0.769 61.357 62.100 0.044 0.000 0.967 103 T CB 0.946 69.855 68.868 0.069 0.000 0.954 103 T HN 0.179 nan 8.240 nan 0.000 0.441 104 K N 3.284 123.661 120.400 -0.038 0.000 2.322 104 K HA 0.541 4.863 4.320 0.003 0.000 0.283 104 K C -0.105 176.418 176.600 -0.129 0.000 1.042 104 K CA -0.423 55.823 56.287 -0.069 0.000 0.958 104 K CB 0.368 32.845 32.500 -0.038 0.000 0.984 104 K HN 0.513 nan 8.250 nan 0.000 0.473 105 V N 0.175 119.975 119.914 -0.191 0.000 3.160 105 V HA 0.563 4.685 4.120 0.003 0.000 0.310 105 V C -1.280 174.717 176.094 -0.161 0.000 1.181 105 V CA -1.197 60.963 62.300 -0.233 0.000 1.047 105 V CB 1.759 33.327 31.823 -0.424 0.000 1.068 105 V HN 0.714 nan 8.190 nan 0.000 0.441 106 K N 1.016 121.319 120.400 -0.162 0.000 2.235 106 K HA 0.770 5.092 4.320 0.003 0.000 0.266 106 K C -1.412 175.188 176.600 0.001 0.000 0.980 106 K CA -0.529 55.703 56.287 -0.092 0.000 0.849 106 K CB 1.777 34.211 32.500 -0.110 0.000 1.098 106 K HN 0.728 nan 8.250 nan 0.000 0.445 107 V N 4.287 124.112 119.914 -0.148 0.000 2.459 107 V HA 0.257 4.379 4.120 0.003 0.000 0.295 107 V C -0.602 175.428 176.094 -0.107 0.000 1.029 107 V CA -0.765 61.428 62.300 -0.178 0.000 0.874 107 V CB 1.383 32.842 31.823 -0.607 0.000 0.985 107 V HN 0.806 nan 8.190 nan 0.000 0.438 108 H N 5.622 124.667 119.070 -0.042 0.000 2.708 108 H HA 0.546 5.104 4.556 0.002 0.000 0.320 108 H C -1.040 174.301 175.328 0.021 0.000 0.991 108 H CA -0.852 55.155 56.048 -0.069 0.000 1.243 108 H CB 1.150 30.726 29.762 -0.310 0.000 1.446 108 H HN 0.546 nan 8.280 nan 0.000 0.502 109 M N 5.201 124.799 119.600 -0.003 0.000 2.205 109 M HA 0.263 4.745 4.480 0.003 0.000 0.344 109 M C -0.874 175.369 176.300 -0.094 0.000 1.085 109 M CA -0.313 54.956 55.300 -0.052 0.000 1.001 109 M CB 1.687 34.355 32.600 0.114 0.000 1.626 109 M HN 0.509 nan 8.290 nan 0.000 0.442 110 K N 2.411 122.765 120.400 -0.078 0.000 2.523 110 K HA 0.330 4.652 4.320 0.003 0.000 0.257 110 K C -1.127 175.587 176.600 0.190 0.000 0.932 110 K CA -0.806 55.505 56.287 0.041 0.000 0.812 110 K CB 2.316 34.783 32.500 -0.054 0.000 1.326 110 K HN 0.526 nan 8.250 nan 0.000 0.433 111 K N 2.288 122.806 120.400 0.196 0.000 2.489 111 K HA 0.140 4.462 4.320 0.003 0.000 0.278 111 K C -0.266 176.375 176.600 0.069 0.000 1.000 111 K CA 0.181 56.528 56.287 0.101 0.000 1.012 111 K CB 0.650 33.190 32.500 0.066 0.000 0.903 111 K HN 0.679 nan 8.250 nan 0.000 0.485 112 A N 4.113 126.867 122.820 -0.109 0.000 2.251 112 A HA 0.092 4.414 4.320 0.003 0.000 0.278 112 A C 1.062 178.654 177.584 0.013 0.000 1.206 112 A CA -0.499 51.556 52.037 0.030 0.000 0.822 112 A CB 0.243 19.085 19.000 -0.262 0.000 1.187 112 A HN 0.800 nan 8.150 nan 0.000 0.504 113 L N -0.374 120.898 121.223 0.081 0.000 2.071 113 L HA 0.037 4.379 4.340 0.003 0.000 0.201 113 L C 1.799 178.660 176.870 -0.015 0.000 1.076 113 L CA 1.494 56.360 54.840 0.043 0.000 0.755 113 L CB -0.925 41.182 42.059 0.080 0.000 0.915 113 L HN 0.775 nan 8.230 nan 0.000 0.445 114 S N -0.694 114.992 115.700 -0.022 0.000 2.731 114 S HA 0.149 4.621 4.470 0.003 0.000 0.249 114 S C 1.207 175.749 174.600 -0.095 0.000 1.390 114 S CA 0.087 58.258 58.200 -0.048 0.000 0.964 114 S CB 0.152 63.325 63.200 -0.046 0.000 0.965 114 S HN 0.566 nan 8.310 nan 0.000 0.579 115 G N 0.510 109.259 108.800 -0.085 0.000 2.056 115 G HA2 -0.184 3.778 3.960 0.003 0.000 0.212 115 G HA3 -0.184 3.778 3.960 0.003 0.000 0.212 115 G C 0.152 174.962 174.900 -0.150 0.000 1.341 115 G CA 0.654 45.701 45.100 -0.090 0.000 1.022 115 G HN 0.746 nan 8.290 nan 0.000 0.460 116 D N 0.565 120.885 120.400 -0.133 0.000 2.781 116 D HA 0.347 4.989 4.640 0.003 0.000 0.254 116 D C 0.055 176.214 176.300 -0.236 0.000 1.213 116 D CA 0.075 53.979 54.000 -0.160 0.000 0.994 116 D CB -0.238 40.564 40.800 0.004 0.000 1.019 116 D HN 0.295 nan 8.370 nan 0.000 0.514 117 S N 0.905 116.310 115.700 -0.492 0.000 2.542 117 S HA 0.650 5.122 4.470 0.003 0.000 0.293 117 S C -1.003 173.116 174.600 -0.801 0.000 1.089 117 S CA -0.683 57.236 58.200 -0.468 0.000 0.961 117 S CB 1.593 64.553 63.200 -0.400 0.000 1.062 117 S HN 0.144 nan 8.310 nan 0.000 0.483 118 Y N -0.358 119.801 120.300 -0.235 0.000 2.457 118 Y HA 0.539 5.091 4.550 0.004 0.000 0.343 118 Y C -0.985 174.700 175.900 -0.359 0.000 0.994 118 Y CA -0.921 57.086 58.100 -0.155 0.000 1.031 118 Y CB 1.298 39.871 38.460 0.189 0.000 1.246 118 Y HN 0.779 nan 8.280 nan 0.000 0.449 119 W N 2.379 123.618 121.300 -0.102 0.000 2.417 119 W HA 0.684 5.344 4.660 0.001 0.000 0.317 119 W C -1.021 175.139 176.519 -0.599 0.000 1.121 119 W CA -0.845 56.205 57.345 -0.492 0.000 1.208 119 W CB 1.450 30.380 29.460 -0.882 0.000 1.253 119 W HN 0.123 nan 8.180 nan 0.000 0.533 120 V N 4.975 124.679 119.914 -0.350 0.000 2.350 120 V HA 0.364 4.486 4.120 0.003 0.000 0.285 120 V C -0.708 175.210 176.094 -0.294 0.000 1.014 120 V CA -0.926 61.198 62.300 -0.293 0.000 0.831 120 V CB 0.084 31.786 31.823 -0.202 0.000 1.000 120 V HN 0.234 nan 8.190 nan 0.000 0.433 121 F N 3.836 123.846 119.950 0.100 0.000 2.443 121 F HA 0.771 5.298 4.527 0.001 0.000 0.335 121 F C 0.055 176.040 175.800 0.307 0.000 1.104 121 F CA -1.058 57.036 58.000 0.158 0.000 1.013 121 F CB 1.982 40.905 39.000 -0.128 0.000 1.136 121 F HN 0.169 nan 8.300 nan 0.000 0.470 122 V N 2.988 123.242 119.914 0.567 0.000 2.686 122 V HA 0.599 4.721 4.120 0.003 0.000 0.306 122 V C -0.698 175.506 176.094 0.183 0.000 1.065 122 V CA -1.132 61.377 62.300 0.347 0.000 0.894 122 V CB 1.999 33.980 31.823 0.262 0.000 1.004 122 V HN 0.799 nan 8.190 nan 0.000 0.424 123 K N 3.194 123.502 120.400 -0.153 0.000 2.480 123 K HA 0.787 5.109 4.320 0.003 0.000 0.258 123 K C -0.850 175.604 176.600 -0.244 0.000 0.990 123 K CA -1.172 54.949 56.287 -0.275 0.000 0.857 123 K CB 2.501 34.615 32.500 -0.645 0.000 1.384 123 K HN 0.425 nan 8.250 nan 0.000 0.446 124 R N 0.681 121.079 120.500 -0.170 0.000 2.539 124 R HA 0.356 4.698 4.340 0.003 0.000 0.275 124 R C 0.087 176.296 176.300 -0.152 0.000 1.077 124 R CA -0.484 55.536 56.100 -0.133 0.000 1.097 124 R CB 1.167 31.419 30.300 -0.080 0.000 1.018 124 R HN 0.591 nan 8.270 nan 0.000 0.483 125 V N 0.000 119.842 119.914 -0.119 0.000 2.409 125 V HA 0.000 4.122 4.120 0.003 0.000 0.244 125 V CA 0.000 62.241 62.300 -0.099 0.000 1.235 125 V CB 0.000 31.766 31.823 -0.095 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556