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 3bbb_1_B DATA FIRST_RESID 2 DATA SEQUENCE ANLERTFIAI KPDGVQRGLV GEIIKRFEQK GFRLVAMKFL RASEEHLKQH DATA SEQUENCE YIDLKDRPFF PGLVKYMNSG PVVAMVWEGL NVVKTGRVML GETNPADSKP DATA SEQUENCE GTIRGDFCIQ VGRNIIHGSD SVKSAEKEIS LWFKPEELVD YKSCAHDWVY DATA SEQUENCE E 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.535 177.584 -0.082 0.000 1.274 2 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 2 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 3 N N 2.097 120.761 118.700 -0.060 0.000 2.417 3 N HA 0.646 5.386 4.740 -0.001 0.000 0.274 3 N C -0.241 175.244 175.510 -0.041 0.000 0.987 3 N CA -0.331 52.687 53.050 -0.054 0.000 0.912 3 N CB 1.043 39.507 38.487 -0.038 0.000 1.177 3 N HN 0.602 nan 8.380 nan 0.000 0.490 4 L N 0.744 121.942 121.223 -0.041 0.000 2.479 4 L HA 0.259 4.599 4.340 -0.001 0.000 0.248 4 L C 1.272 178.148 176.870 0.009 0.000 1.205 4 L CA -0.521 54.306 54.840 -0.021 0.000 0.817 4 L CB 0.306 42.352 42.059 -0.023 0.000 1.162 4 L HN 0.503 nan 8.230 nan 0.000 0.486 5 E N 0.556 120.773 120.200 0.027 0.000 2.467 5 E HA 0.014 4.363 4.350 -0.001 0.000 0.264 5 E C -0.796 175.824 176.600 0.033 0.000 1.020 5 E CA 0.246 56.666 56.400 0.033 0.000 0.945 5 E CB 0.590 30.316 29.700 0.043 0.000 0.942 5 E HN 0.355 nan 8.360 nan 0.000 0.449 6 R N 1.567 122.086 120.500 0.032 0.000 2.807 6 R HA 0.465 4.805 4.340 -0.001 0.000 0.276 6 R C -0.886 175.446 176.300 0.054 0.000 0.979 6 R CA -0.767 55.355 56.100 0.036 0.000 0.928 6 R CB 2.336 32.654 30.300 0.030 0.000 1.191 6 R HN 0.439 nan 8.270 nan 0.000 0.471 7 T N 0.741 115.336 114.554 0.069 0.000 2.903 7 T HA 0.481 4.831 4.350 -0.001 0.000 0.299 7 T C -1.744 173.061 174.700 0.175 0.000 1.093 7 T CA -0.566 61.599 62.100 0.107 0.000 1.002 7 T CB 0.938 69.837 68.868 0.051 0.000 1.127 7 T HN 0.356 nan 8.240 nan 0.000 0.488 8 F N 5.394 125.391 119.950 0.078 0.000 2.410 8 F HA 0.688 5.214 4.527 -0.001 0.000 0.349 8 F C -0.935 174.915 175.800 0.084 0.000 1.117 8 F CA -1.080 56.977 58.000 0.096 0.000 1.104 8 F CB 0.474 39.559 39.000 0.142 0.000 1.122 8 F HN 0.297 nan 8.300 nan 0.000 0.483 9 I N 5.843 126.058 120.570 -0.591 0.000 2.465 9 I HA 0.544 4.713 4.170 -0.001 0.000 0.291 9 I C -0.500 175.145 176.117 -0.787 0.000 1.014 9 I CA -0.874 60.126 61.300 -0.501 0.000 1.093 9 I CB 1.113 38.888 38.000 -0.376 0.000 1.267 9 I HN 0.715 nan 8.210 nan 0.000 0.431 10 A N 7.421 129.917 122.820 -0.540 0.000 2.356 10 A HA 0.780 5.100 4.320 -0.001 0.000 0.310 10 A C -0.532 176.959 177.584 -0.155 0.000 1.075 10 A CA -0.538 51.224 52.037 -0.458 0.000 0.746 10 A CB 0.970 19.644 19.000 -0.544 0.000 1.221 10 A HN 0.618 nan 8.150 nan 0.000 0.443 11 I N 3.050 123.559 120.570 -0.102 0.000 2.352 11 I HA 0.137 4.307 4.170 -0.001 0.000 0.290 11 I C 0.553 176.670 176.117 -0.000 0.000 1.036 11 I CA -0.173 61.122 61.300 -0.009 0.000 1.336 11 I CB 0.893 38.907 38.000 0.023 0.000 1.407 11 I HN 0.649 nan 8.210 nan 0.000 0.497 12 K N 7.244 127.662 120.400 0.031 0.000 2.132 12 K HA 0.159 4.478 4.320 -0.001 0.000 0.240 12 K C -1.576 175.029 176.600 0.009 0.000 1.036 12 K CA -1.214 55.072 56.287 -0.002 0.000 0.888 12 K CB 0.128 32.666 32.500 0.062 0.000 1.071 12 K HN 0.235 nan 8.250 nan 0.000 0.502 13 P HA -0.208 nan 4.420 nan 0.000 0.218 13 P C 0.513 177.871 177.300 0.098 0.000 1.148 13 P CA 1.381 64.483 63.100 0.003 0.000 0.822 13 P CB 0.047 31.711 31.700 -0.060 0.000 0.784 14 D N -0.912 119.600 120.400 0.186 0.000 2.144 14 D HA -0.097 4.542 4.640 -0.001 0.000 0.200 14 D C 2.190 178.552 176.300 0.105 0.000 0.978 14 D CA 1.623 55.726 54.000 0.171 0.000 0.833 14 D CB -1.530 39.401 40.800 0.218 0.000 0.961 14 D HN 0.143 nan 8.370 nan 0.000 0.470 15 G N 0.935 109.793 108.800 0.095 0.000 2.408 15 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.217 15 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.217 15 G C 1.902 176.824 174.900 0.037 0.000 1.150 15 G CA 1.112 46.241 45.100 0.049 0.000 0.776 15 G HN 0.298 nan 8.290 nan 0.000 0.542 16 V N 0.353 120.312 119.914 0.074 0.000 2.270 16 V HA -0.173 3.946 4.120 -0.001 0.000 0.245 16 V C 2.925 179.063 176.094 0.073 0.000 1.043 16 V CA 1.739 64.100 62.300 0.100 0.000 1.014 16 V CB -0.464 31.478 31.823 0.199 0.000 0.645 16 V HN 0.270 nan 8.190 nan 0.000 0.447 17 Q N 0.082 119.926 119.800 0.074 0.000 2.170 17 Q HA -0.127 4.213 4.340 -0.001 0.000 0.203 17 Q C 2.194 178.216 176.000 0.037 0.000 0.976 17 Q CA 1.343 57.182 55.803 0.061 0.000 0.858 17 Q CB -0.222 28.556 28.738 0.067 0.000 0.907 17 Q HN 0.592 nan 8.270 nan 0.000 0.433 18 R N -0.766 119.749 120.500 0.025 0.000 2.334 18 R HA 0.147 4.486 4.340 -0.001 0.000 0.220 18 R C 0.657 176.938 176.300 -0.032 0.000 0.917 18 R CA 0.464 56.566 56.100 0.003 0.000 1.073 18 R CB 0.373 30.677 30.300 0.006 0.000 1.056 18 R HN 0.268 nan 8.270 nan 0.000 0.506 19 G N 1.311 110.093 108.800 -0.029 0.000 2.225 19 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.264 19 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.264 19 G C 0.279 175.119 174.900 -0.100 0.000 1.060 19 G CA -0.171 44.900 45.100 -0.049 0.000 0.833 19 G HN 0.333 nan 8.290 nan 0.000 0.498 20 L N -0.444 120.705 121.223 -0.123 0.000 2.808 20 L HA 0.181 4.520 4.340 -0.001 0.000 0.246 20 L C 2.430 179.226 176.870 -0.122 0.000 1.153 20 L CA -0.175 54.535 54.840 -0.216 0.000 0.956 20 L CB 0.470 42.337 42.059 -0.320 0.000 1.270 20 L HN 0.203 nan 8.230 nan 0.000 0.528 21 V N 0.531 120.410 119.914 -0.059 0.000 2.295 21 V HA -0.213 3.906 4.120 -0.001 0.000 0.246 21 V C 2.565 178.658 176.094 -0.002 0.000 1.049 21 V CA 2.368 64.656 62.300 -0.019 0.000 1.024 21 V CB -0.983 30.824 31.823 -0.026 0.000 0.648 21 V HN 0.589 nan 8.190 nan 0.000 0.447 22 G N -0.613 108.177 108.800 -0.017 0.000 2.404 22 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.215 22 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.215 22 G C 1.441 176.357 174.900 0.027 0.000 1.174 22 G CA 0.602 45.709 45.100 0.012 0.000 0.780 22 G HN 0.472 nan 8.290 nan 0.000 0.537 23 E N 0.592 120.782 120.200 -0.016 0.000 2.086 23 E HA -0.170 4.179 4.350 -0.001 0.000 0.200 23 E C 2.547 179.185 176.600 0.064 0.000 1.012 23 E CA 0.966 57.367 56.400 0.002 0.000 0.812 23 E CB -0.325 29.295 29.700 -0.134 0.000 0.743 23 E HN 0.526 nan 8.360 nan 0.000 0.453 24 I N 0.659 121.261 120.570 0.054 0.000 2.202 24 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 24 I C 2.532 178.774 176.117 0.209 0.000 1.091 24 I CA 0.859 62.244 61.300 0.141 0.000 1.368 24 I CB -0.239 37.826 38.000 0.109 0.000 1.058 24 I HN 0.032 nan 8.210 nan 0.000 0.410 25 I N 0.732 121.413 120.570 0.185 0.000 2.226 25 I HA -0.333 3.837 4.170 -0.001 0.000 0.245 25 I C 2.631 178.886 176.117 0.230 0.000 1.100 25 I CA 1.418 62.885 61.300 0.277 0.000 1.374 25 I CB -0.430 37.739 38.000 0.282 0.000 1.057 25 I HN 0.222 nan 8.210 nan 0.000 0.413 26 K N 1.349 121.840 120.400 0.152 0.000 2.103 26 K HA -0.196 4.123 4.320 -0.001 0.000 0.207 26 K C 2.278 178.915 176.600 0.062 0.000 1.048 26 K CA 1.396 57.749 56.287 0.111 0.000 0.930 26 K CB -0.031 32.516 32.500 0.078 0.000 0.716 26 K HN 0.241 nan 8.250 nan 0.000 0.444 27 R N -0.646 119.880 120.500 0.042 0.000 2.096 27 R HA -0.111 4.228 4.340 -0.001 0.000 0.235 27 R C 2.232 178.392 176.300 -0.232 0.000 1.127 27 R CA 1.633 57.684 56.100 -0.082 0.000 0.968 27 R CB -0.296 29.946 30.300 -0.097 0.000 0.861 27 R HN 0.216 nan 8.270 nan 0.000 0.440 28 F N 1.005 120.779 119.950 -0.293 0.000 2.163 28 F HA -0.074 4.452 4.527 -0.001 0.000 0.297 28 F C 2.318 177.951 175.800 -0.279 0.000 1.094 28 F CA 1.127 58.810 58.000 -0.528 0.000 1.290 28 F CB -0.108 37.934 39.000 -1.597 0.000 1.017 28 F HN 0.004 nan 8.300 nan 0.000 0.483 29 E N 0.186 120.438 120.200 0.087 0.000 2.058 29 E HA -0.296 4.053 4.350 -0.001 0.000 0.194 29 E C 2.171 178.822 176.600 0.084 0.000 0.997 29 E CA 1.608 58.150 56.400 0.235 0.000 0.801 29 E CB -0.412 29.449 29.700 0.269 0.000 0.746 29 E HN 0.587 nan 8.360 nan 0.000 0.450 30 Q N 0.969 120.771 119.800 0.004 0.000 2.297 30 Q HA -0.121 4.218 4.340 -0.001 0.000 0.204 30 Q C 1.847 177.774 176.000 -0.122 0.000 0.962 30 Q CA 1.084 56.863 55.803 -0.041 0.000 0.879 30 Q CB -0.030 28.684 28.738 -0.041 0.000 0.947 30 Q HN -0.071 nan 8.270 nan 0.000 0.462 31 K N 0.793 121.070 120.400 -0.205 0.000 2.217 31 K HA -0.018 4.301 4.320 -0.001 0.000 0.202 31 K C 1.106 177.442 176.600 -0.440 0.000 1.051 31 K CA 1.593 57.660 56.287 -0.368 0.000 0.952 31 K CB -0.267 31.918 32.500 -0.526 0.000 0.736 31 K HN 0.483 nan 8.250 nan 0.000 0.453 32 G N -1.528 107.103 108.800 -0.281 0.000 2.184 32 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.206 32 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.206 32 G C -0.153 174.709 174.900 -0.065 0.000 0.995 32 G CA -0.131 44.850 45.100 -0.197 0.000 0.651 32 G HN 0.116 nan 8.290 nan 0.000 0.511 33 F N 1.018 121.075 119.950 0.178 0.000 2.450 33 F HA 0.600 5.126 4.527 -0.000 0.000 0.339 33 F C 1.190 177.295 175.800 0.509 0.000 1.146 33 F CA -0.762 57.449 58.000 0.352 0.000 1.267 33 F CB 0.633 39.870 39.000 0.394 0.000 1.178 33 F HN 0.108 nan 8.300 nan 0.000 0.585 34 R N 2.337 123.230 120.500 0.655 0.000 2.294 34 R HA 0.457 4.796 4.340 -0.001 0.000 0.319 34 R C -1.186 175.227 176.300 0.188 0.000 0.984 34 R CA -1.038 55.279 56.100 0.361 0.000 0.861 34 R CB 0.827 31.184 30.300 0.095 0.000 1.104 34 R HN 0.590 nan 8.270 nan 0.000 0.451 35 L N 5.813 126.961 121.223 -0.124 0.000 2.418 35 L HA 0.081 4.421 4.340 -0.001 0.000 0.274 35 L C 0.103 176.808 176.870 -0.275 0.000 1.135 35 L CA 0.578 54.967 54.840 -0.753 0.000 0.870 35 L CB 1.505 43.079 42.059 -0.808 0.000 1.154 35 L HN 0.640 nan 8.230 nan 0.000 0.462 36 V N 4.624 124.317 119.914 -0.368 0.000 3.085 36 V HA 0.509 4.629 4.120 -0.001 0.000 0.245 36 V C 0.667 176.601 176.094 -0.268 0.000 1.114 36 V CA 0.757 62.940 62.300 -0.195 0.000 1.108 36 V CB -0.078 31.625 31.823 -0.199 0.000 0.798 36 V HN 0.900 nan 8.190 nan 0.000 0.471 37 A N 0.080 122.634 122.820 -0.443 0.000 2.604 37 A HA 0.867 5.187 4.320 -0.001 0.000 0.295 37 A C -1.167 176.194 177.584 -0.372 0.000 1.067 37 A CA -0.362 51.381 52.037 -0.490 0.000 0.683 37 A CB 2.165 20.534 19.000 -1.051 0.000 1.281 37 A HN 0.155 nan 8.150 nan 0.000 0.407 38 M N 1.749 121.303 119.600 -0.078 0.000 2.414 38 M HA 0.568 5.047 4.480 -0.001 0.000 0.287 38 M C -1.741 174.717 176.300 0.263 0.000 1.181 38 M CA -0.301 55.065 55.300 0.111 0.000 0.933 38 M CB 1.992 34.572 32.600 -0.033 0.000 1.732 38 M HN 0.935 nan 8.290 nan 0.000 0.486 39 K N 2.058 122.640 120.400 0.303 0.000 2.548 39 K HA 0.691 5.010 4.320 -0.001 0.000 0.282 39 K C -2.185 174.561 176.600 0.243 0.000 1.006 39 K CA -0.860 55.567 56.287 0.232 0.000 0.892 39 K CB 2.206 34.820 32.500 0.189 0.000 1.499 39 K HN 0.496 nan 8.250 nan 0.000 0.433 40 F N 2.529 122.500 119.950 0.036 0.000 2.579 40 F HA 0.599 5.125 4.527 -0.001 0.000 0.325 40 F C -1.631 174.177 175.800 0.012 0.000 1.162 40 F CA -0.679 57.332 58.000 0.019 0.000 0.946 40 F CB 1.276 40.283 39.000 0.012 0.000 1.211 40 F HN 0.669 nan 8.300 nan 0.000 0.447 41 L N 3.182 124.207 121.223 -0.330 0.000 2.671 41 L HA 0.637 4.977 4.340 -0.001 0.000 0.259 41 L C -1.664 175.015 176.870 -0.318 0.000 1.021 41 L CA -1.257 53.413 54.840 -0.283 0.000 0.871 41 L CB 2.141 44.122 42.059 -0.130 0.000 1.472 41 L HN 0.622 nan 8.230 nan 0.000 0.410 42 R N 1.799 122.151 120.500 -0.247 0.000 2.198 42 R HA 0.734 5.073 4.340 -0.001 0.000 0.339 42 R C -0.390 175.820 176.300 -0.150 0.000 1.020 42 R CA -0.061 55.930 56.100 -0.182 0.000 0.864 42 R CB 1.316 31.523 30.300 -0.155 0.000 1.105 42 R HN 0.915 nan 8.270 nan 0.000 0.463 43 A N 3.329 126.082 122.820 -0.111 0.000 2.388 43 A HA 0.226 4.545 4.320 -0.001 0.000 0.257 43 A C 0.257 177.764 177.584 -0.128 0.000 1.095 43 A CA -0.269 51.662 52.037 -0.177 0.000 0.791 43 A CB 0.566 19.523 19.000 -0.071 0.000 1.029 43 A HN 0.908 nan 8.150 nan 0.000 0.489 44 S N 1.485 117.093 115.700 -0.152 0.000 2.584 44 S HA 0.100 4.569 4.470 -0.001 0.000 0.270 44 S C 0.679 175.257 174.600 -0.037 0.000 1.346 44 S CA 0.369 58.519 58.200 -0.083 0.000 1.018 44 S CB 0.491 63.639 63.200 -0.086 0.000 0.899 44 S HN 0.716 nan 8.310 nan 0.000 0.542 45 E N 0.930 121.112 120.200 -0.029 0.000 2.085 45 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 45 E C 1.916 178.513 176.600 -0.005 0.000 0.994 45 E CA 1.475 57.864 56.400 -0.018 0.000 0.801 45 E CB -0.088 29.600 29.700 -0.020 0.000 0.743 45 E HN 0.679 nan 8.360 nan 0.000 0.453 46 E N 0.131 120.328 120.200 -0.005 0.000 2.110 46 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 46 E C 1.973 178.561 176.600 -0.021 0.000 0.988 46 E CA 1.105 57.504 56.400 -0.002 0.000 0.804 46 E CB -0.339 29.355 29.700 -0.009 0.000 0.745 46 E HN 0.407 nan 8.360 nan 0.000 0.458 47 H N 0.660 119.636 119.070 -0.155 0.000 2.353 47 H HA -0.013 4.543 4.556 -0.001 0.000 0.300 47 H C 2.182 177.370 175.328 -0.234 0.000 1.090 47 H CA 1.441 57.327 56.048 -0.271 0.000 1.327 47 H CB -0.175 29.340 29.762 -0.413 0.000 1.383 47 H HN 0.020 nan 8.280 nan 0.000 0.508 48 L N 0.118 121.305 121.223 -0.061 0.000 2.083 48 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 48 L C 2.443 179.397 176.870 0.140 0.000 1.083 48 L CA 1.442 56.309 54.840 0.045 0.000 0.752 48 L CB -0.282 41.845 42.059 0.112 0.000 0.899 48 L HN 0.267 nan 8.230 nan 0.000 0.433 49 K N -0.598 119.860 120.400 0.096 0.000 2.097 49 K HA -0.176 4.143 4.320 -0.001 0.000 0.206 49 K C 2.235 178.951 176.600 0.194 0.000 1.049 49 K CA 0.992 57.424 56.287 0.241 0.000 0.933 49 K CB -0.077 32.560 32.500 0.227 0.000 0.717 49 K HN 0.291 nan 8.250 nan 0.000 0.442 50 Q N -0.096 119.709 119.800 0.007 0.000 2.079 50 Q HA -0.189 4.150 4.340 -0.001 0.000 0.200 50 Q C 2.096 178.034 176.000 -0.102 0.000 0.974 50 Q CA 1.556 57.311 55.803 -0.079 0.000 0.840 50 Q CB -0.320 28.299 28.738 -0.198 0.000 0.898 50 Q HN 0.501 nan 8.270 nan 0.000 0.430 51 H N -0.545 118.365 119.070 -0.267 0.000 2.353 51 H HA -0.157 4.398 4.556 -0.001 0.000 0.300 51 H C 0.453 175.663 175.328 -0.196 0.000 1.090 51 H CA 1.600 57.469 56.048 -0.298 0.000 1.327 51 H CB 0.005 29.541 29.762 -0.377 0.000 1.383 51 H HN 0.141 nan 8.280 nan 0.000 0.508 52 Y N -0.602 119.772 120.300 0.123 0.000 2.625 52 Y HA 0.140 4.689 4.550 -0.001 0.000 0.285 52 Y C 1.515 177.554 175.900 0.232 0.000 1.168 52 Y CA -0.360 57.863 58.100 0.206 0.000 1.250 52 Y CB -0.276 38.422 38.460 0.396 0.000 1.130 52 Y HN 0.266 nan 8.280 nan 0.000 0.526 53 I N 0.535 121.222 120.570 0.196 0.000 2.248 53 I HA -0.312 3.857 4.170 -0.001 0.000 0.248 53 I C 1.571 177.677 176.117 -0.018 0.000 1.107 53 I CA 1.804 63.146 61.300 0.069 0.000 1.373 53 I CB -0.026 37.978 38.000 0.006 0.000 1.055 53 I HN 0.118 nan 8.210 nan 0.000 0.418 54 D N -0.078 120.340 120.400 0.030 0.000 2.350 54 D HA -0.043 4.597 4.640 -0.001 0.000 0.216 54 D C 1.845 178.141 176.300 -0.006 0.000 0.968 54 D CA 0.931 54.934 54.000 0.006 0.000 0.894 54 D CB -0.059 40.767 40.800 0.043 0.000 0.909 54 D HN 0.398 nan 8.370 nan 0.000 0.520 55 L N 0.477 121.718 121.223 0.029 0.000 2.607 55 L HA 0.120 4.459 4.340 -0.001 0.000 0.228 55 L C 2.092 178.720 176.870 -0.403 0.000 1.123 55 L CA -0.056 54.771 54.840 -0.021 0.000 0.890 55 L CB -0.017 42.206 42.059 0.273 0.000 1.103 55 L HN -0.013 nan 8.230 nan 0.000 0.468 56 K N -0.584 119.384 120.400 -0.720 0.000 2.281 56 K HA -0.161 4.159 4.320 -0.001 0.000 0.203 56 K C 0.619 176.725 176.600 -0.824 0.000 1.046 56 K CA 1.493 56.884 56.287 -1.493 0.000 0.938 56 K CB -0.031 31.875 32.500 -0.991 0.000 0.737 56 K HN 0.190 nan 8.250 nan 0.000 0.458 57 D N 0.454 120.584 120.400 -0.450 0.000 2.349 57 D HA 0.038 4.678 4.640 -0.001 0.000 0.214 57 D C 0.017 176.168 176.300 -0.247 0.000 1.063 57 D CA 0.160 53.996 54.000 -0.273 0.000 0.847 57 D CB 0.257 40.948 40.800 -0.181 0.000 0.933 57 D HN 0.089 nan 8.370 nan 0.000 0.513 58 R N 1.094 121.380 120.500 -0.356 0.000 2.490 58 R HA 0.179 4.518 4.340 -0.001 0.000 0.280 58 R C -1.561 174.477 176.300 -0.436 0.000 1.077 58 R CA -1.611 54.203 56.100 -0.476 0.000 1.065 58 R CB -0.040 29.693 30.300 -0.945 0.000 1.003 58 R HN -0.095 nan 8.270 nan 0.000 0.470 59 P HA -0.084 nan 4.420 nan 0.000 0.223 59 P C 0.788 178.077 177.300 -0.018 0.000 1.151 59 P CA 1.035 64.085 63.100 -0.083 0.000 0.787 59 P CB -0.031 31.676 31.700 0.012 0.000 0.788 60 F N -3.314 116.684 119.950 0.080 0.000 2.780 60 F HA 0.193 4.719 4.527 -0.001 0.000 0.299 60 F C 1.799 177.654 175.800 0.091 0.000 1.146 60 F CA -0.451 57.587 58.000 0.064 0.000 1.428 60 F CB -1.567 37.455 39.000 0.036 0.000 1.115 60 F HN -0.194 nan 8.300 nan 0.000 0.583 61 F N 3.241 123.040 119.950 -0.251 0.000 2.102 61 F HA 0.072 4.599 4.527 -0.001 0.000 0.298 61 F C -0.796 175.009 175.800 0.008 0.000 1.105 61 F CA 1.081 59.010 58.000 -0.118 0.000 1.239 61 F CB -1.589 37.282 39.000 -0.216 0.000 0.991 61 F HN -0.098 nan 8.300 nan 0.000 0.474 62 P HA -0.078 nan 4.420 nan 0.000 0.216 62 P C 1.747 179.013 177.300 -0.057 0.000 1.153 62 P CA 2.169 65.237 63.100 -0.055 0.000 0.848 62 P CB -0.505 31.232 31.700 0.062 0.000 0.787 63 G N -0.152 108.662 108.800 0.024 0.000 2.422 63 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.218 63 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.218 63 G C 1.439 176.386 174.900 0.079 0.000 1.140 63 G CA 0.414 45.545 45.100 0.052 0.000 0.775 63 G HN 0.215 nan 8.290 nan 0.000 0.545 64 L N 0.916 122.180 121.223 0.068 0.000 2.017 64 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 64 L C 2.859 179.726 176.870 -0.004 0.000 1.073 64 L CA 1.527 56.416 54.840 0.082 0.000 0.745 64 L CB -0.648 41.415 42.059 0.007 0.000 0.894 64 L HN 0.069 nan 8.230 nan 0.000 0.432 65 V N -0.134 119.667 119.914 -0.187 0.000 2.295 65 V HA -0.278 3.842 4.120 -0.001 0.000 0.246 65 V C 2.702 178.766 176.094 -0.050 0.000 1.049 65 V CA 2.013 64.217 62.300 -0.160 0.000 1.024 65 V CB -0.731 30.878 31.823 -0.358 0.000 0.648 65 V HN 0.458 nan 8.190 nan 0.000 0.447 66 K N 0.151 120.535 120.400 -0.025 0.000 2.032 66 K HA -0.241 4.079 4.320 -0.001 0.000 0.209 66 K C 2.158 178.803 176.600 0.075 0.000 1.048 66 K CA 2.162 58.460 56.287 0.019 0.000 0.927 66 K CB -0.855 31.662 32.500 0.029 0.000 0.712 66 K HN 0.602 nan 8.250 nan 0.000 0.441 67 Y N 0.036 120.329 120.300 -0.011 0.000 2.181 67 Y HA -0.150 4.399 4.550 -0.001 0.000 0.288 67 Y C 1.643 177.560 175.900 0.027 0.000 1.146 67 Y CA 1.765 59.869 58.100 0.008 0.000 1.164 67 Y CB -0.223 38.242 38.460 0.009 0.000 0.982 67 Y HN -0.016 nan 8.280 nan 0.000 0.515 68 M N 0.954 120.387 119.600 -0.279 0.000 2.374 68 M HA -0.171 4.309 4.480 -0.001 0.000 0.264 68 M C 1.690 177.902 176.300 -0.147 0.000 1.067 68 M CA 1.229 56.323 55.300 -0.343 0.000 1.103 68 M CB -1.140 31.407 32.600 -0.088 0.000 1.402 68 M HN 0.581 nan 8.290 nan 0.000 0.444 69 N N 0.359 119.014 118.700 -0.075 0.000 2.336 69 N HA -0.042 4.698 4.740 -0.001 0.000 0.189 69 N C 1.095 176.578 175.510 -0.046 0.000 1.113 69 N CA 0.609 53.628 53.050 -0.051 0.000 0.858 69 N CB 0.407 38.875 38.487 -0.032 0.000 0.970 69 N HN 0.286 nan 8.380 nan 0.000 0.471 70 S N -1.154 114.526 115.700 -0.034 0.000 2.603 70 S HA 0.292 4.761 4.470 -0.001 0.000 0.220 70 S C 0.794 175.388 174.600 -0.010 0.000 0.967 70 S CA 0.080 58.281 58.200 0.002 0.000 0.920 70 S CB 0.367 63.604 63.200 0.062 0.000 0.773 70 S HN 0.319 nan 8.310 nan 0.000 0.529 71 G N 1.069 109.841 108.800 -0.047 0.000 2.559 71 G HA2 0.556 4.515 3.960 -0.001 0.000 0.291 71 G HA3 0.556 4.515 3.960 -0.001 0.000 0.291 71 G C -3.544 171.284 174.900 -0.120 0.000 1.424 71 G CA -1.272 43.795 45.100 -0.056 0.000 0.786 71 G HN 0.047 nan 8.290 nan 0.000 0.485 72 P HA 0.407 nan 4.420 nan 0.000 0.272 72 P C 0.093 177.250 177.300 -0.238 0.000 1.223 72 P CA -0.125 62.749 63.100 -0.375 0.000 0.784 72 P CB 1.587 32.752 31.700 -0.892 0.000 0.923 73 V N -0.360 119.423 119.914 -0.219 0.000 2.919 73 V HA 0.549 4.668 4.120 -0.001 0.000 0.316 73 V C -0.326 175.790 176.094 0.037 0.000 1.077 73 V CA -1.013 61.248 62.300 -0.065 0.000 0.977 73 V CB 1.917 33.706 31.823 -0.056 0.000 1.039 73 V HN 0.217 nan 8.190 nan 0.000 0.441 74 V N 2.994 122.974 119.914 0.110 0.000 2.333 74 V HA 0.729 4.848 4.120 -0.001 0.000 0.274 74 V C 0.708 176.779 176.094 -0.039 0.000 1.028 74 V CA 0.121 62.510 62.300 0.147 0.000 0.851 74 V CB 0.708 32.620 31.823 0.148 0.000 1.000 74 V HN 1.286 nan 8.190 nan 0.000 0.456 75 A N 7.235 130.035 122.820 -0.034 0.000 2.301 75 A HA 0.928 5.248 4.320 -0.001 0.000 0.298 75 A C -0.348 177.318 177.584 0.136 0.000 1.185 75 A CA -0.373 51.580 52.037 -0.139 0.000 0.830 75 A CB 0.627 19.570 19.000 -0.094 0.000 1.112 75 A HN 0.819 nan 8.150 nan 0.000 0.508 76 M N 1.830 121.381 119.600 -0.081 0.000 2.531 76 M HA 0.484 4.964 4.480 -0.001 0.000 0.286 76 M C -1.325 174.883 176.300 -0.153 0.000 1.232 76 M CA -0.642 54.599 55.300 -0.098 0.000 0.877 76 M CB 2.643 35.151 32.600 -0.153 0.000 1.726 76 M HN 0.314 nan 8.290 nan 0.000 0.463 77 V N 0.886 120.589 119.914 -0.353 0.000 2.540 77 V HA 0.532 4.651 4.120 -0.001 0.000 0.302 77 V C -1.633 174.213 176.094 -0.413 0.000 1.035 77 V CA -0.482 61.668 62.300 -0.249 0.000 0.873 77 V CB 1.722 33.362 31.823 -0.305 0.000 0.992 77 V HN 0.805 nan 8.190 nan 0.000 0.428 78 W N 1.912 123.120 121.300 -0.153 0.000 2.761 78 W HA 0.690 5.349 4.660 -0.001 0.000 0.340 78 W C -0.039 176.424 176.519 -0.094 0.000 1.072 78 W CA -0.438 56.840 57.345 -0.112 0.000 1.215 78 W CB 1.626 30.985 29.460 -0.167 0.000 1.420 78 W HN 0.520 nan 8.180 nan 0.000 0.519 79 E N 1.338 121.668 120.200 0.217 0.000 2.222 79 E HA 0.734 5.083 4.350 -0.001 0.000 0.267 79 E C -0.139 176.632 176.600 0.286 0.000 0.884 79 E CA -0.584 55.904 56.400 0.147 0.000 0.764 79 E CB 1.697 31.445 29.700 0.082 0.000 1.169 79 E HN 0.651 nan 8.360 nan 0.000 0.413 80 G N 2.099 111.041 108.800 0.236 0.000 2.316 80 G HA2 0.197 4.156 3.960 -0.001 0.000 0.296 80 G HA3 0.197 4.156 3.960 -0.001 0.000 0.296 80 G C -1.712 173.398 174.900 0.350 0.000 1.399 80 G CA -1.026 44.354 45.100 0.466 0.000 0.833 80 G HN 0.557 nan 8.290 nan 0.000 0.565 81 L N 0.823 122.311 121.223 0.442 0.000 2.559 81 L HA 0.349 4.689 4.340 -0.001 0.000 0.274 81 L C 1.077 178.119 176.870 0.288 0.000 1.205 81 L CA 1.198 56.222 54.840 0.307 0.000 0.907 81 L CB -0.655 41.632 42.059 0.379 0.000 1.153 81 L HN 0.808 nan 8.230 nan 0.000 0.490 82 N N 1.936 120.735 118.700 0.166 0.000 2.708 82 N HA -0.244 4.495 4.740 -0.001 0.000 0.249 82 N C 0.974 176.545 175.510 0.103 0.000 1.097 82 N CA 0.692 53.816 53.050 0.123 0.000 0.710 82 N CB -0.657 37.904 38.487 0.125 0.000 1.032 82 N HN 0.557 nan 8.380 nan 0.000 0.551 83 V N -0.738 119.193 119.914 0.027 0.000 2.594 83 V HA -0.177 3.942 4.120 -0.001 0.000 0.253 83 V C 1.808 177.826 176.094 -0.127 0.000 1.069 83 V CA 2.069 64.226 62.300 -0.238 0.000 1.082 83 V CB 0.039 31.569 31.823 -0.488 0.000 0.680 83 V HN 0.360 nan 8.190 nan 0.000 0.469 84 V N 0.364 120.262 119.914 -0.027 0.000 2.270 84 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 84 V C 2.490 178.593 176.094 0.016 0.000 1.043 84 V CA 2.481 64.784 62.300 0.005 0.000 1.014 84 V CB -0.755 31.086 31.823 0.031 0.000 0.645 84 V HN 0.594 nan 8.190 nan 0.000 0.447 85 K N 0.396 120.814 120.400 0.029 0.000 2.025 85 K HA -0.132 4.187 4.320 -0.001 0.000 0.207 85 K C 2.096 178.718 176.600 0.038 0.000 1.049 85 K CA 2.218 58.526 56.287 0.034 0.000 0.933 85 K CB -0.924 31.599 32.500 0.040 0.000 0.714 85 K HN 0.454 nan 8.250 nan 0.000 0.438 86 T N -0.246 114.345 114.554 0.061 0.000 2.821 86 T HA -0.056 4.293 4.350 -0.001 0.000 0.267 86 T C 1.751 176.483 174.700 0.054 0.000 1.046 86 T CA 1.373 63.526 62.100 0.089 0.000 1.139 86 T CB -0.755 68.250 68.868 0.228 0.000 0.871 86 T HN 0.507 nan 8.240 nan 0.000 0.454 87 G N 1.706 110.520 108.800 0.023 0.000 2.469 87 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.219 87 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.219 87 G C 1.731 176.656 174.900 0.042 0.000 1.150 87 G CA 0.406 45.535 45.100 0.048 0.000 0.763 87 G HN 0.401 nan 8.290 nan 0.000 0.561 88 R N -0.238 120.278 120.500 0.026 0.000 2.092 88 R HA -0.003 4.336 4.340 -0.001 0.000 0.231 88 R C 2.657 178.962 176.300 0.008 0.000 1.119 88 R CA 1.027 57.137 56.100 0.016 0.000 0.970 88 R CB -0.559 29.748 30.300 0.013 0.000 0.864 88 R HN 0.341 nan 8.270 nan 0.000 0.440 89 V N 1.549 121.465 119.914 0.002 0.000 2.343 89 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 89 V C 2.428 178.502 176.094 -0.033 0.000 1.051 89 V CA 1.676 63.970 62.300 -0.011 0.000 1.036 89 V CB -0.410 31.408 31.823 -0.008 0.000 0.654 89 V HN 0.335 nan 8.190 nan 0.000 0.451 90 M N -0.840 118.724 119.600 -0.059 0.000 2.159 90 M HA -0.177 4.303 4.480 -0.001 0.000 0.263 90 M C 1.999 178.262 176.300 -0.063 0.000 1.063 90 M CA 1.904 57.135 55.300 -0.116 0.000 1.110 90 M CB -0.068 32.365 32.600 -0.278 0.000 1.374 90 M HN 0.267 nan 8.290 nan 0.000 0.411 91 L N 0.433 121.651 121.223 -0.007 0.000 2.093 91 L HA 0.144 4.483 4.340 -0.001 0.000 0.208 91 L C 1.355 178.240 176.870 0.025 0.000 1.085 91 L CA 1.588 56.453 54.840 0.041 0.000 0.755 91 L CB -1.184 40.913 42.059 0.063 0.000 0.904 91 L HN 0.583 nan 8.230 nan 0.000 0.435 92 G N -0.916 107.888 108.800 0.006 0.000 2.710 92 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.668 92 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.668 92 G C -0.573 174.333 174.900 0.010 0.000 1.320 92 G CA -0.850 44.250 45.100 0.000 0.000 0.860 92 G HN 0.030 nan 8.290 nan 0.000 0.538 93 E N -0.131 120.073 120.200 0.006 0.000 2.415 93 E HA 0.234 4.583 4.350 -0.001 0.000 0.262 93 E C 1.857 178.467 176.600 0.016 0.000 1.038 93 E CA 0.537 56.943 56.400 0.010 0.000 0.921 93 E CB 0.446 30.149 29.700 0.004 0.000 0.950 93 E HN 0.555 nan 8.360 nan 0.000 0.438 94 T N 1.304 115.871 114.554 0.021 0.000 2.759 94 T HA -0.177 4.172 4.350 -0.001 0.000 0.269 94 T C 0.970 175.674 174.700 0.007 0.000 1.042 94 T CA 1.107 63.222 62.100 0.025 0.000 1.140 94 T CB -0.095 68.792 68.868 0.032 0.000 0.864 94 T HN 0.262 nan 8.240 nan 0.000 0.455 95 N N 1.788 120.485 118.700 -0.006 0.000 2.406 95 N HA 0.132 4.871 4.740 -0.001 0.000 0.251 95 N C -2.266 173.240 175.510 -0.006 0.000 1.069 95 N CA -2.293 50.747 53.050 -0.016 0.000 0.947 95 N CB 1.669 40.143 38.487 -0.021 0.000 1.111 95 N HN -0.035 nan 8.380 nan 0.000 0.497 96 P HA -0.079 nan 4.420 nan 0.000 0.221 96 P C 0.797 178.093 177.300 -0.006 0.000 1.145 96 P CA 0.973 64.075 63.100 0.003 0.000 0.795 96 P CB 0.217 31.923 31.700 0.010 0.000 0.775 97 A N 0.074 122.889 122.820 -0.009 0.000 1.948 97 A HA -0.213 4.106 4.320 -0.001 0.000 0.220 97 A C 1.701 179.278 177.584 -0.011 0.000 1.177 97 A CA 2.050 54.080 52.037 -0.011 0.000 0.636 97 A CB -1.065 17.928 19.000 -0.012 0.000 0.815 97 A HN 0.133 nan 8.150 nan 0.000 0.449 98 D N -0.431 119.964 120.400 -0.009 0.000 2.369 98 D HA 0.134 4.773 4.640 -0.001 0.000 0.211 98 D C -0.024 176.270 176.300 -0.011 0.000 1.077 98 D CA 0.159 54.153 54.000 -0.009 0.000 0.842 98 D CB 0.215 41.012 40.800 -0.005 0.000 0.947 98 D HN 0.239 nan 8.370 nan 0.000 0.509 99 S N 1.669 117.362 115.700 -0.012 0.000 2.548 99 S HA 0.156 4.625 4.470 -0.001 0.000 0.277 99 S C 0.585 175.168 174.600 -0.028 0.000 1.315 99 S CA -0.469 57.722 58.200 -0.016 0.000 1.050 99 S CB 1.490 64.684 63.200 -0.010 0.000 0.918 99 S HN -0.047 nan 8.310 nan 0.000 0.497 100 K N 2.568 122.948 120.400 -0.033 0.000 2.154 100 K HA 0.345 4.664 4.320 -0.001 0.000 0.264 100 K C -2.671 173.892 176.600 -0.061 0.000 1.008 100 K CA -2.521 53.741 56.287 -0.042 0.000 0.937 100 K CB -0.130 32.346 32.500 -0.039 0.000 1.002 100 K HN 0.273 nan 8.250 nan 0.000 0.469 101 P HA -0.035 nan 4.420 nan 0.000 0.265 101 P C 0.740 177.982 177.300 -0.097 0.000 1.187 101 P CA 0.901 63.946 63.100 -0.093 0.000 0.766 101 P CB 0.394 32.047 31.700 -0.078 0.000 0.820 102 G N 1.209 109.932 108.800 -0.129 0.000 2.279 102 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.223 102 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.223 102 G C 0.400 175.229 174.900 -0.118 0.000 1.015 102 G CA 0.244 45.272 45.100 -0.119 0.000 0.621 102 G HN 0.830 nan 8.290 nan 0.000 0.506 103 T N -0.560 113.931 114.554 -0.105 0.000 2.849 103 T HA 0.693 5.043 4.350 -0.001 0.000 0.284 103 T C 1.757 176.410 174.700 -0.080 0.000 1.004 103 T CA -0.022 62.030 62.100 -0.079 0.000 1.021 103 T CB 1.524 70.363 68.868 -0.049 0.000 1.013 103 T HN 0.267 nan 8.240 nan 0.000 0.527 104 I N 0.617 121.187 120.570 0.001 0.000 2.127 104 I HA -0.156 4.013 4.170 -0.001 0.000 0.241 104 I C 3.099 179.297 176.117 0.135 0.000 1.075 104 I CA 1.433 62.811 61.300 0.129 0.000 1.334 104 I CB -0.304 37.811 38.000 0.192 0.000 1.040 104 I HN 0.675 nan 8.210 nan 0.000 0.405 105 R N 0.429 120.979 120.500 0.083 0.000 2.115 105 R HA -0.047 4.292 4.340 -0.001 0.000 0.226 105 R C 2.382 178.693 176.300 0.017 0.000 1.100 105 R CA 1.173 57.321 56.100 0.079 0.000 0.980 105 R CB -0.570 29.766 30.300 0.060 0.000 0.875 105 R HN 0.451 nan 8.270 nan 0.000 0.445 106 G N 1.093 109.872 108.800 -0.036 0.000 2.408 106 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 106 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 106 G C 0.835 175.653 174.900 -0.137 0.000 1.150 106 G CA 0.756 45.814 45.100 -0.071 0.000 0.776 106 G HN 0.194 nan 8.290 nan 0.000 0.542 107 D N -0.115 120.121 120.400 -0.272 0.000 2.194 107 D HA 0.038 4.677 4.640 -0.001 0.000 0.204 107 D C 1.286 177.314 176.300 -0.454 0.000 0.964 107 D CA 0.634 54.317 54.000 -0.528 0.000 0.846 107 D CB -0.040 40.148 40.800 -1.021 0.000 0.962 107 D HN 0.395 nan 8.370 nan 0.000 0.490 108 F N -0.290 119.665 119.950 0.009 0.000 2.746 108 F HA 0.206 4.732 4.527 -0.001 0.000 0.320 108 F C 0.753 176.564 175.800 0.018 0.000 1.097 108 F CA -0.736 57.273 58.000 0.015 0.000 1.195 108 F CB 0.296 39.310 39.000 0.023 0.000 1.056 108 F HN -0.017 nan 8.300 nan 0.000 0.562 109 C N -2.035 117.358 119.300 0.156 0.000 3.336 109 C HA 0.704 5.163 4.460 -0.001 0.000 0.339 109 C C 0.705 175.725 174.990 0.050 0.000 1.468 109 C CA -0.840 58.239 59.018 0.102 0.000 1.287 109 C CB 1.020 28.824 27.740 0.107 0.000 1.682 109 C HN 0.239 nan 8.230 nan 0.000 0.451 110 I N -0.131 120.457 120.570 0.030 0.000 4.033 110 I HA 0.243 4.413 4.170 -0.001 0.000 0.296 110 I C 0.598 176.712 176.117 -0.005 0.000 1.210 110 I CA 0.346 61.652 61.300 0.010 0.000 1.341 110 I CB 0.193 38.197 38.000 0.008 0.000 1.369 110 I HN 0.785 nan 8.210 nan 0.000 0.453 111 Q N 0.755 120.546 119.800 -0.016 0.000 2.342 111 Q HA 0.273 4.612 4.340 -0.001 0.000 0.267 111 Q C 0.481 176.448 176.000 -0.055 0.000 1.038 111 Q CA -0.234 55.545 55.803 -0.039 0.000 0.832 111 Q CB 3.233 31.939 28.738 -0.054 0.000 1.323 111 Q HN 0.039 nan 8.270 nan 0.000 0.448 112 V N 3.590 123.463 119.914 -0.068 0.000 2.392 112 V HA -0.146 3.974 4.120 -0.001 0.000 0.249 112 V C 1.400 177.420 176.094 -0.123 0.000 1.059 112 V CA 2.808 65.056 62.300 -0.087 0.000 1.051 112 V CB -0.379 31.375 31.823 -0.116 0.000 0.658 112 V HN 0.975 nan 8.190 nan 0.000 0.455 113 G N -0.488 108.211 108.800 -0.167 0.000 2.679 113 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.212 113 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.212 113 G C 0.927 175.546 174.900 -0.468 0.000 1.137 113 G CA -0.067 44.871 45.100 -0.270 0.000 0.787 113 G HN 0.425 nan 8.290 nan 0.000 0.534 114 R N 0.780 121.122 120.500 -0.263 0.000 2.674 114 R HA 0.115 4.454 4.340 -0.001 0.000 0.270 114 R C -0.226 176.075 176.300 0.002 0.000 1.492 114 R CA -0.351 55.632 56.100 -0.196 0.000 1.624 114 R CB 0.104 30.315 30.300 -0.149 0.000 1.307 114 R HN 0.387 nan 8.270 nan 0.000 0.683 115 N N 1.462 120.206 118.700 0.073 0.000 2.321 115 N HA 0.016 4.756 4.740 -0.001 0.000 0.242 115 N C 1.174 176.774 175.510 0.149 0.000 1.141 115 N CA -0.177 52.931 53.050 0.096 0.000 0.864 115 N CB -0.389 38.139 38.487 0.068 0.000 1.100 115 N HN 0.585 nan 8.380 nan 0.000 0.510 116 I N -3.952 116.726 120.570 0.181 0.000 3.703 116 I HA -0.380 3.790 4.170 -0.001 0.000 0.170 116 I C -0.426 175.777 176.117 0.143 0.000 0.398 116 I CA 1.422 62.818 61.300 0.160 0.000 1.243 116 I CB -1.385 36.690 38.000 0.126 0.000 1.073 116 I HN 0.267 nan 8.210 nan 0.000 0.250 117 I N -0.524 120.140 120.570 0.157 0.000 2.984 117 I HA 0.564 4.733 4.170 -0.001 0.000 0.303 117 I C -1.047 175.184 176.117 0.190 0.000 1.381 117 I CA -0.780 60.601 61.300 0.134 0.000 0.988 117 I CB 2.135 40.202 38.000 0.111 0.000 1.307 117 I HN 0.291 nan 8.210 nan 0.000 0.460 118 H N 3.920 123.032 119.070 0.069 0.000 2.600 118 H HA 0.809 5.365 4.556 -0.001 0.000 0.357 118 H C -0.970 174.393 175.328 0.057 0.000 1.106 118 H CA -0.252 55.870 56.048 0.123 0.000 1.193 118 H CB 2.076 31.954 29.762 0.192 0.000 1.594 118 H HN 0.717 nan 8.280 nan 0.000 0.526 119 G N 2.257 110.717 108.800 -0.567 0.000 2.571 119 G HA2 0.404 4.363 3.960 -0.001 0.000 0.304 119 G HA3 0.404 4.363 3.960 -0.001 0.000 0.304 119 G C -0.996 173.620 174.900 -0.472 0.000 1.314 119 G CA -0.865 44.002 45.100 -0.388 0.000 0.975 119 G HN 0.691 nan 8.290 nan 0.000 0.485 120 S N 0.180 115.834 115.700 -0.077 0.000 2.563 120 S HA 0.091 4.560 4.470 -0.001 0.000 0.284 120 S C 1.099 175.713 174.600 0.023 0.000 1.331 120 S CA 0.403 58.654 58.200 0.085 0.000 1.047 120 S CB 1.159 64.471 63.200 0.187 0.000 0.859 120 S HN 0.817 nan 8.310 nan 0.000 0.514 121 D N -0.253 120.184 120.400 0.061 0.000 2.348 121 D HA 0.057 4.697 4.640 -0.001 0.000 0.211 121 D C 0.535 176.866 176.300 0.052 0.000 0.998 121 D CA 0.216 54.248 54.000 0.052 0.000 0.873 121 D CB -0.009 40.834 40.800 0.071 0.000 0.925 121 D HN 0.425 nan 8.370 nan 0.000 0.524 122 S N -1.969 113.767 115.700 0.060 0.000 2.615 122 S HA 0.340 4.809 4.470 -0.001 0.000 0.269 122 S C 0.586 175.220 174.600 0.057 0.000 1.161 122 S CA -0.465 57.766 58.200 0.052 0.000 0.817 122 S CB 1.348 64.576 63.200 0.047 0.000 1.131 122 S HN -0.192 nan 8.310 nan 0.000 0.467 123 V N 1.382 121.326 119.914 0.049 0.000 2.343 123 V HA -0.121 3.999 4.120 -0.001 0.000 0.247 123 V C 2.683 178.807 176.094 0.051 0.000 1.051 123 V CA 2.459 64.788 62.300 0.049 0.000 1.036 123 V CB -0.933 30.914 31.823 0.040 0.000 0.654 123 V HN 0.980 nan 8.190 nan 0.000 0.451 124 K N 1.034 121.460 120.400 0.043 0.000 2.097 124 K HA -0.146 4.174 4.320 -0.001 0.000 0.205 124 K C 2.375 179.002 176.600 0.045 0.000 1.050 124 K CA 1.625 57.935 56.287 0.039 0.000 0.938 124 K CB -0.399 32.119 32.500 0.030 0.000 0.718 124 K HN 0.633 nan 8.250 nan 0.000 0.442 125 S N -0.254 115.478 115.700 0.054 0.000 2.402 125 S HA -0.063 4.407 4.470 -0.001 0.000 0.229 125 S C 2.197 176.852 174.600 0.091 0.000 1.021 125 S CA 0.812 59.049 58.200 0.062 0.000 0.974 125 S CB -0.430 62.812 63.200 0.071 0.000 0.800 125 S HN 0.305 nan 8.310 nan 0.000 0.484 126 A N 2.185 125.071 122.820 0.109 0.000 1.908 126 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 126 A C 2.297 179.954 177.584 0.120 0.000 1.181 126 A CA 1.593 53.718 52.037 0.147 0.000 0.627 126 A CB -0.642 18.437 19.000 0.132 0.000 0.818 126 A HN 0.469 nan 8.150 nan 0.000 0.445 127 E N -0.215 120.035 120.200 0.082 0.000 2.106 127 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 127 E C 1.980 178.616 176.600 0.060 0.000 0.984 127 E CA 1.269 57.711 56.400 0.069 0.000 0.806 127 E CB -0.302 29.428 29.700 0.050 0.000 0.750 127 E HN 0.744 nan 8.360 nan 0.000 0.458 128 K N 1.119 121.545 120.400 0.043 0.000 2.026 128 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 128 K C 1.875 178.485 176.600 0.016 0.000 1.048 128 K CA 1.442 57.740 56.287 0.019 0.000 0.929 128 K CB 0.043 32.542 32.500 -0.001 0.000 0.713 128 K HN 0.047 nan 8.250 nan 0.000 0.439 129 E N 0.506 120.717 120.200 0.019 0.000 2.072 129 E HA -0.158 4.191 4.350 -0.001 0.000 0.191 129 E C 2.103 178.679 176.600 -0.041 0.000 0.985 129 E CA 1.285 57.660 56.400 -0.040 0.000 0.801 129 E CB -0.091 29.558 29.700 -0.084 0.000 0.750 129 E HN 0.340 nan 8.360 nan 0.000 0.452 130 I N 0.864 121.487 120.570 0.088 0.000 2.208 130 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 130 I C 2.350 178.625 176.117 0.264 0.000 1.097 130 I CA 0.925 62.379 61.300 0.257 0.000 1.363 130 I CB -0.160 37.967 38.000 0.212 0.000 1.051 130 I HN 0.001 nan 8.210 nan 0.000 0.413 131 S N 0.582 116.369 115.700 0.145 0.000 2.402 131 S HA -0.137 4.332 4.470 -0.001 0.000 0.229 131 S C 1.851 176.497 174.600 0.077 0.000 1.021 131 S CA 1.043 59.308 58.200 0.109 0.000 0.974 131 S CB -0.291 62.943 63.200 0.057 0.000 0.800 131 S HN 0.311 nan 8.310 nan 0.000 0.484 132 L N -0.076 121.170 121.223 0.039 0.000 2.056 132 L HA 0.080 4.419 4.340 -0.001 0.000 0.207 132 L C 1.574 178.411 176.870 -0.056 0.000 1.078 132 L CA 1.668 56.460 54.840 -0.081 0.000 0.749 132 L CB -0.534 41.397 42.059 -0.214 0.000 0.901 132 L HN 0.361 nan 8.230 nan 0.000 0.433 133 W N -1.761 119.461 121.300 -0.130 0.000 2.737 133 W HA 0.195 4.855 4.660 -0.001 0.000 0.262 133 W C 0.215 176.436 176.519 -0.496 0.000 1.282 133 W CA -0.192 56.995 57.345 -0.265 0.000 1.386 133 W CB 0.061 29.265 29.460 -0.427 0.000 1.099 133 W HN -0.119 nan 8.180 nan 0.000 0.621 134 F N 0.504 120.588 119.950 0.223 0.000 2.563 134 F HA 0.380 4.907 4.527 -0.001 0.000 0.316 134 F C 0.308 176.158 175.800 0.084 0.000 1.076 134 F CA -1.700 56.389 58.000 0.149 0.000 0.921 134 F CB 1.221 40.309 39.000 0.147 0.000 1.209 134 F HN -0.529 nan 8.300 nan 0.000 0.462 135 K N 3.005 123.554 120.400 0.248 0.000 2.185 135 K HA 0.252 4.571 4.320 -0.001 0.000 0.271 135 K C -1.962 174.729 176.600 0.152 0.000 1.013 135 K CA -1.375 55.002 56.287 0.150 0.000 0.943 135 K CB 0.634 33.195 32.500 0.103 0.000 0.998 135 K HN 0.219 nan 8.250 nan 0.000 0.468 136 P HA -0.253 nan 4.420 nan 0.000 0.216 136 P C 0.901 178.234 177.300 0.055 0.000 1.150 136 P CA 1.255 64.398 63.100 0.072 0.000 0.837 136 P CB 0.154 31.883 31.700 0.048 0.000 0.786 137 E N 0.501 120.735 120.200 0.056 0.000 2.418 137 E HA -0.186 4.164 4.350 -0.001 0.000 0.197 137 E C 1.159 177.788 176.600 0.048 0.000 1.026 137 E CA 1.071 57.497 56.400 0.043 0.000 0.862 137 E CB -0.751 28.972 29.700 0.037 0.000 0.799 137 E HN 0.380 nan 8.360 nan 0.000 0.518 138 E N 0.701 120.951 120.200 0.082 0.000 2.482 138 E HA 0.098 4.447 4.350 -0.001 0.000 0.196 138 E C 0.215 176.801 176.600 -0.024 0.000 1.047 138 E CA 0.003 56.458 56.400 0.090 0.000 0.869 138 E CB 0.091 29.950 29.700 0.265 0.000 0.836 138 E HN 0.296 nan 8.360 nan 0.000 0.520 139 L N 2.173 123.371 121.223 -0.042 0.000 2.268 139 L HA 0.226 4.565 4.340 -0.001 0.000 0.289 139 L C -0.333 176.514 176.870 -0.037 0.000 1.064 139 L CA -0.632 54.149 54.840 -0.098 0.000 0.824 139 L CB 0.838 42.848 42.059 -0.081 0.000 1.202 139 L HN -0.189 nan 8.230 nan 0.000 0.433 140 V N 1.806 121.708 119.914 -0.019 0.000 2.432 140 V HA 0.159 4.278 4.120 -0.001 0.000 0.275 140 V C 0.035 176.210 176.094 0.135 0.000 1.043 140 V CA -0.463 61.873 62.300 0.060 0.000 0.925 140 V CB 1.727 33.585 31.823 0.059 0.000 0.985 140 V HN 0.602 nan 8.190 nan 0.000 0.466 141 D N 4.660 125.126 120.400 0.109 0.000 2.313 141 D HA 0.460 5.100 4.640 -0.001 0.000 0.239 141 D C -0.851 175.559 176.300 0.184 0.000 1.142 141 D CA 0.017 54.061 54.000 0.072 0.000 0.847 141 D CB 0.645 41.458 40.800 0.022 0.000 1.082 141 D HN 0.541 nan 8.370 nan 0.000 0.480 142 Y N -0.070 120.210 120.300 -0.033 0.000 2.638 142 Y HA 0.518 5.067 4.550 -0.001 0.000 0.335 142 Y C -1.379 174.509 175.900 -0.020 0.000 1.155 142 Y CA -1.294 56.793 58.100 -0.023 0.000 1.046 142 Y CB 0.960 39.411 38.460 -0.015 0.000 1.303 142 Y HN -0.004 nan 8.280 nan 0.000 0.460 143 K N 1.659 122.061 120.400 0.004 0.000 2.265 143 K HA 0.460 4.779 4.320 -0.001 0.000 0.267 143 K C -0.512 176.108 176.600 0.034 0.000 0.994 143 K CA -0.938 55.295 56.287 -0.090 0.000 0.860 143 K CB 1.909 34.377 32.500 -0.053 0.000 1.099 143 K HN 0.729 nan 8.250 nan 0.000 0.448 144 S N 1.727 117.434 115.700 0.012 0.000 2.533 144 S HA -0.029 4.441 4.470 -0.001 0.000 0.282 144 S C 1.634 176.353 174.600 0.198 0.000 1.304 144 S CA -0.780 57.520 58.200 0.166 0.000 1.063 144 S CB 0.058 63.389 63.200 0.218 0.000 0.881 144 S HN 0.860 nan 8.310 nan 0.000 0.493 145 C N 3.897 123.315 119.300 0.195 0.000 2.409 145 C HA 0.174 4.633 4.460 -0.001 0.000 0.284 145 C C 2.064 177.191 174.990 0.229 0.000 1.354 145 C CA 0.488 59.615 59.018 0.182 0.000 1.787 145 C CB -1.988 25.844 27.740 0.153 0.000 1.900 145 C HN 0.894 nan 8.230 nan 0.000 0.520 146 A N -0.988 121.979 122.820 0.244 0.000 2.423 146 A HA 0.200 4.520 4.320 -0.001 0.000 0.246 146 A C 1.609 179.354 177.584 0.268 0.000 1.278 146 A CA 0.526 52.747 52.037 0.305 0.000 0.903 146 A CB -1.110 18.026 19.000 0.226 0.000 0.997 146 A HN 0.767 nan 8.150 nan 0.000 0.510 147 H N 1.006 120.171 119.070 0.159 0.000 2.321 147 H HA -0.181 4.374 4.556 -0.001 0.000 0.295 147 H C 0.923 176.317 175.328 0.110 0.000 1.102 147 H CA 2.438 58.585 56.048 0.165 0.000 1.266 147 H CB 0.217 30.049 29.762 0.117 0.000 1.363 147 H HN 0.396 nan 8.280 nan 0.000 0.492 148 D N -1.168 119.257 120.400 0.042 0.000 2.363 148 D HA -0.095 4.544 4.640 -0.001 0.000 0.220 148 D C 1.036 177.019 176.300 -0.527 0.000 0.994 148 D CA 0.547 54.408 54.000 -0.231 0.000 0.890 148 D CB -0.312 40.297 40.800 -0.317 0.000 0.906 148 D HN 0.606 nan 8.370 nan 0.000 0.530 149 W N -0.104 121.191 121.300 -0.008 0.000 3.114 149 W HA 0.101 4.760 4.660 -0.001 0.000 0.279 149 W C 1.825 178.263 176.519 -0.135 0.000 1.277 149 W CA -0.173 57.141 57.345 -0.052 0.000 1.630 149 W CB 0.296 29.736 29.460 -0.033 0.000 1.087 149 W HN -0.211 nan 8.180 nan 0.000 0.637 150 V N -1.441 118.419 119.914 -0.089 0.000 2.949 150 V HA 0.034 4.153 4.120 -0.001 0.000 0.245 150 V C -0.373 175.328 176.094 -0.654 0.000 1.086 150 V CA 0.804 62.872 62.300 -0.387 0.000 1.097 150 V CB -0.450 31.078 31.823 -0.492 0.000 0.762 150 V HN -0.123 nan 8.190 nan 0.000 0.470 151 Y N 0.835 120.994 120.300 -0.234 0.000 2.409 151 Y HA 0.480 5.029 4.550 -0.001 0.000 0.343 151 Y C 0.599 176.412 175.900 -0.146 0.000 0.973 151 Y CA -1.725 56.255 58.100 -0.201 0.000 1.064 151 Y CB 1.138 39.414 38.460 -0.306 0.000 1.207 151 Y HN 0.229 nan 8.280 nan 0.000 0.452 152 E N 0.000 120.235 120.200 0.059 0.000 2.725 152 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 152 E CA 0.000 56.403 56.400 0.006 0.000 0.976 152 E CB 0.000 29.700 29.700 0.000 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440