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 1k73_1_Q DATA FIRST_RESID 1 DATA SEQUENCE TDLSAQKRLA ADVLDVGKNR VWFNPERQGD IADAITREDV RELVDEGAIQ DATA SEQUENCE AKDKKGNSRG RARERQKKRA KGHQKGAGSR KGKAGARQNS KEDWESRIRA DATA SEQUENCE QRTKLRELRD EGTLSSSQYR DLYDKAGGGE FDSVADLERY IDA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.003 0.000 1.109 1 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 1 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 2 D N 1.767 122.167 120.400 0.001 0.000 2.473 2 D HA 0.390 5.030 4.640 -0.000 0.000 0.253 2 D C 0.251 176.567 176.300 0.026 0.000 1.233 2 D CA -0.775 53.233 54.000 0.013 0.000 0.908 2 D CB 1.049 41.854 40.800 0.010 0.000 1.170 2 D HN 0.618 nan 8.370 nan 0.000 0.558 3 L N 2.676 123.933 121.223 0.057 0.000 2.741 3 L HA 0.109 4.449 4.340 -0.000 0.000 0.237 3 L C 1.977 178.943 176.870 0.159 0.000 1.178 3 L CA -0.136 54.771 54.840 0.112 0.000 0.973 3 L CB -0.024 42.145 42.059 0.183 0.000 1.255 3 L HN 0.264 nan 8.230 nan 0.000 0.498 4 S N 0.519 116.270 115.700 0.084 0.000 2.382 4 S HA -0.191 4.279 4.470 -0.000 0.000 0.228 4 S C 2.221 176.862 174.600 0.068 0.000 1.027 4 S CA 0.963 59.199 58.200 0.061 0.000 0.991 4 S CB -0.206 63.011 63.200 0.028 0.000 0.823 4 S HN 0.420 nan 8.310 nan 0.000 0.469 5 A N 1.794 124.651 122.820 0.061 0.000 1.877 5 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 5 A C 2.317 179.951 177.584 0.083 0.000 1.186 5 A CA 1.716 53.785 52.037 0.053 0.000 0.620 5 A CB -0.931 18.090 19.000 0.034 0.000 0.822 5 A HN 0.499 nan 8.150 nan 0.000 0.443 6 Q N 0.039 119.909 119.800 0.117 0.000 2.096 6 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 6 Q C 2.077 178.273 176.000 0.327 0.000 0.982 6 Q CA 1.664 57.568 55.803 0.168 0.000 0.850 6 Q CB -0.172 28.616 28.738 0.083 0.000 0.901 6 Q HN 0.442 nan 8.270 nan 0.000 0.422 7 K N 0.297 120.888 120.400 0.318 0.000 2.063 7 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 7 K C 2.026 178.660 176.600 0.057 0.000 1.048 7 K CA 1.331 57.673 56.287 0.092 0.000 0.928 7 K CB -0.268 32.185 32.500 -0.079 0.000 0.713 7 K HN 0.210 nan 8.250 nan 0.000 0.442 8 R N 0.875 121.411 120.500 0.060 0.000 2.092 8 R HA -0.042 4.298 4.340 -0.000 0.000 0.231 8 R C 2.392 178.723 176.300 0.053 0.000 1.119 8 R CA 0.894 57.017 56.100 0.038 0.000 0.970 8 R CB -0.132 30.187 30.300 0.031 0.000 0.864 8 R HN 0.092 nan 8.270 nan 0.000 0.440 9 L N 0.129 121.397 121.223 0.076 0.000 2.072 9 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 9 L C 2.744 179.665 176.870 0.085 0.000 1.079 9 L CA 1.144 56.025 54.840 0.069 0.000 0.752 9 L CB -0.578 41.519 42.059 0.063 0.000 0.906 9 L HN 0.301 nan 8.230 nan 0.000 0.436 10 A N 0.291 123.195 122.820 0.140 0.000 1.908 10 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 10 A C 2.550 180.192 177.584 0.097 0.000 1.181 10 A CA 1.843 53.978 52.037 0.163 0.000 0.627 10 A CB -0.756 18.440 19.000 0.327 0.000 0.818 10 A HN 0.402 nan 8.150 nan 0.000 0.445 11 A N -0.144 122.711 122.820 0.060 0.000 1.908 11 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 11 A C 1.854 179.458 177.584 0.033 0.000 1.181 11 A CA 2.344 54.399 52.037 0.030 0.000 0.627 11 A CB -0.751 18.253 19.000 0.007 0.000 0.818 11 A HN 0.615 nan 8.150 nan 0.000 0.445 12 D N -1.277 119.145 120.400 0.035 0.000 2.149 12 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 12 D C 1.768 178.087 176.300 0.033 0.000 0.972 12 D CA 1.193 55.211 54.000 0.029 0.000 0.835 12 D CB -0.044 40.772 40.800 0.026 0.000 0.966 12 D HN 0.123 nan 8.370 nan 0.000 0.476 13 V N 0.118 120.057 119.914 0.042 0.000 2.358 13 V HA -0.110 4.010 4.120 -0.000 0.000 0.246 13 V C 2.060 178.180 176.094 0.042 0.000 1.047 13 V CA 1.386 63.711 62.300 0.041 0.000 1.035 13 V CB -0.307 31.546 31.823 0.049 0.000 0.658 13 V HN 0.315 nan 8.190 nan 0.000 0.452 14 L N -0.094 121.160 121.223 0.051 0.000 2.478 14 L HA 0.105 4.445 4.340 -0.000 0.000 0.223 14 L C 1.091 177.982 176.870 0.035 0.000 1.140 14 L CA 1.016 55.885 54.840 0.049 0.000 0.842 14 L CB -0.383 41.714 42.059 0.063 0.000 0.953 14 L HN 0.429 nan 8.230 nan 0.000 0.452 15 D N 0.975 121.393 120.400 0.030 0.000 2.737 15 D HA -0.160 4.480 4.640 -0.000 0.000 0.238 15 D C -0.837 175.474 176.300 0.019 0.000 1.157 15 D CA 0.294 54.307 54.000 0.022 0.000 0.694 15 D CB -0.613 40.198 40.800 0.019 0.000 1.021 15 D HN 0.010 nan 8.370 nan 0.000 0.420 16 V N -0.630 119.295 119.914 0.019 0.000 3.181 16 V HA 0.754 4.874 4.120 -0.000 0.000 0.308 16 V C 1.202 177.300 176.094 0.006 0.000 1.214 16 V CA -0.555 61.753 62.300 0.013 0.000 1.053 16 V CB 2.041 33.875 31.823 0.018 0.000 1.069 16 V HN 0.281 nan 8.190 nan 0.000 0.441 17 G N 0.349 109.149 108.800 0.001 0.000 2.441 17 G HA2 0.258 4.218 3.960 -0.000 0.000 0.243 17 G HA3 0.258 4.218 3.960 -0.000 0.000 0.243 17 G C 0.573 175.464 174.900 -0.016 0.000 1.281 17 G CA -0.202 44.894 45.100 -0.006 0.000 0.854 17 G HN 0.841 nan 8.290 nan 0.000 0.560 18 K N 1.348 121.734 120.400 -0.024 0.000 2.113 18 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 18 K C 1.950 178.510 176.600 -0.066 0.000 1.047 18 K CA 1.417 57.674 56.287 -0.049 0.000 0.928 18 K CB -0.015 32.458 32.500 -0.045 0.000 0.716 18 K HN 0.457 nan 8.250 nan 0.000 0.446 19 N N 0.892 119.566 118.700 -0.042 0.000 2.519 19 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 19 N C 1.269 176.762 175.510 -0.028 0.000 1.062 19 N CA 0.840 53.866 53.050 -0.039 0.000 0.910 19 N CB 0.075 38.548 38.487 -0.023 0.000 0.958 19 N HN 0.272 nan 8.380 nan 0.000 0.445 20 R N 0.592 121.080 120.500 -0.021 0.000 2.312 20 R HA 0.089 4.429 4.340 -0.000 0.000 0.205 20 R C 0.522 176.832 176.300 0.017 0.000 0.904 20 R CA -0.094 56.007 56.100 0.002 0.000 1.052 20 R CB 0.431 30.735 30.300 0.006 0.000 1.014 20 R HN 0.014 nan 8.270 nan 0.000 0.503 21 V N -1.159 118.734 119.914 -0.035 0.000 2.614 21 V HA 0.218 4.338 4.120 -0.000 0.000 0.291 21 V C -0.647 175.412 176.094 -0.059 0.000 1.049 21 V CA -0.889 61.380 62.300 -0.051 0.000 1.038 21 V CB 0.698 32.410 31.823 -0.184 0.000 0.980 21 V HN 0.229 nan 8.190 nan 0.000 0.481 22 W N 6.091 127.321 121.300 -0.118 0.000 2.587 22 W HA 0.760 5.420 4.660 0.000 0.000 0.324 22 W C -1.633 174.986 176.519 0.167 0.000 1.040 22 W CA -1.282 56.034 57.345 -0.048 0.000 1.222 22 W CB 1.814 31.283 29.460 0.014 0.000 1.381 22 W HN 0.520 nan 8.180 nan 0.000 0.483 23 F N 5.707 125.248 119.950 -0.682 0.000 2.449 23 F HA 0.208 4.735 4.527 -0.000 0.000 0.342 23 F C 0.576 175.594 175.800 -1.304 0.000 1.127 23 F CA -1.857 55.723 58.000 -0.700 0.000 0.975 23 F CB 0.962 39.741 39.000 -0.368 0.000 1.146 23 F HN 0.321 nan 8.300 nan 0.000 0.444 24 N N 5.659 123.700 118.700 -1.098 0.000 2.414 24 N HA -0.008 4.732 4.740 -0.000 0.000 0.268 24 N C -1.786 173.478 175.510 -0.410 0.000 1.286 24 N CA -0.780 51.722 53.050 -0.912 0.000 0.896 24 N CB 1.150 39.469 38.487 -0.280 0.000 1.093 24 N HN 0.220 nan 8.380 nan 0.000 0.480 25 P HA -0.115 nan 4.420 nan 0.000 0.220 25 P C 0.140 177.393 177.300 -0.078 0.000 1.144 25 P CA 1.313 64.333 63.100 -0.135 0.000 0.800 25 P CB 0.261 31.929 31.700 -0.053 0.000 0.772 26 E N -1.033 119.132 120.200 -0.058 0.000 2.489 26 E HA 0.061 4.411 4.350 -0.000 0.000 0.193 26 E C 0.905 177.476 176.600 -0.048 0.000 1.057 26 E CA 0.167 56.549 56.400 -0.029 0.000 0.866 26 E CB 0.034 29.738 29.700 0.007 0.000 0.916 26 E HN 0.294 nan 8.360 nan 0.000 0.500 27 R N 0.483 120.930 120.500 -0.088 0.000 2.690 27 R HA 0.171 4.511 4.340 -0.000 0.000 0.419 27 R C 0.963 177.183 176.300 -0.133 0.000 1.090 27 R CA -0.054 55.987 56.100 -0.099 0.000 1.064 27 R CB 0.394 30.634 30.300 -0.100 0.000 1.391 27 R HN 0.132 nan 8.270 nan 0.000 0.586 28 Q N 0.268 120.000 119.800 -0.114 0.000 2.096 28 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 28 Q C 2.082 178.020 176.000 -0.103 0.000 0.982 28 Q CA 1.849 57.585 55.803 -0.113 0.000 0.850 28 Q CB -0.087 28.609 28.738 -0.069 0.000 0.901 28 Q HN 0.474 nan 8.270 nan 0.000 0.422 29 G N 1.398 110.152 108.800 -0.077 0.000 2.440 29 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 29 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 29 G C 1.008 175.862 174.900 -0.077 0.000 1.154 29 G CA 1.157 46.218 45.100 -0.065 0.000 0.767 29 G HN 0.253 nan 8.290 nan 0.000 0.552 30 D N 0.553 120.900 120.400 -0.089 0.000 2.123 30 D HA -0.034 4.606 4.640 -0.000 0.000 0.200 30 D C 2.586 178.807 176.300 -0.131 0.000 0.976 30 D CA 0.487 54.431 54.000 -0.093 0.000 0.831 30 D CB -0.070 40.679 40.800 -0.085 0.000 0.974 30 D HN 0.367 nan 8.370 nan 0.000 0.469 31 I N 1.381 121.835 120.570 -0.193 0.000 2.394 31 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 31 I C 2.518 178.509 176.117 -0.210 0.000 1.136 31 I CA 0.531 61.657 61.300 -0.289 0.000 1.425 31 I CB -0.182 37.504 38.000 -0.524 0.000 1.079 31 I HN -0.106 nan 8.210 nan 0.000 0.425 32 A N 0.586 123.318 122.820 -0.147 0.000 1.933 32 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 32 A C 1.877 179.417 177.584 -0.073 0.000 1.175 32 A CA 1.893 53.874 52.037 -0.092 0.000 0.628 32 A CB -0.472 18.488 19.000 -0.066 0.000 0.814 32 A HN 0.346 nan 8.150 nan 0.000 0.444 33 D N 0.153 120.508 120.400 -0.074 0.000 2.363 33 D HA 0.168 4.808 4.640 -0.000 0.000 0.220 33 D C 0.841 177.107 176.300 -0.057 0.000 0.994 33 D CA 0.850 54.816 54.000 -0.056 0.000 0.890 33 D CB -0.261 40.509 40.800 -0.050 0.000 0.906 33 D HN 0.413 nan 8.370 nan 0.000 0.530 34 A N 1.029 123.801 122.820 -0.079 0.000 2.491 34 A HA 0.160 4.480 4.320 -0.000 0.000 0.261 34 A C 0.994 178.549 177.584 -0.049 0.000 1.101 34 A CA -0.007 51.987 52.037 -0.072 0.000 0.772 34 A CB 0.176 19.110 19.000 -0.110 0.000 1.043 34 A HN 0.001 nan 8.150 nan 0.000 0.501 35 I N 1.614 122.165 120.570 -0.032 0.000 4.124 35 I HA 0.040 4.210 4.170 -0.000 0.000 0.311 35 I C 1.449 177.559 176.117 -0.010 0.000 1.259 35 I CA 1.409 62.698 61.300 -0.019 0.000 1.315 35 I CB -0.526 37.465 38.000 -0.016 0.000 1.223 35 I HN 0.717 nan 8.210 nan 0.000 0.441 36 T N -2.048 112.500 114.554 -0.011 0.000 2.952 36 T HA 0.424 4.774 4.350 -0.000 0.000 0.286 36 T C 1.107 175.807 174.700 -0.000 0.000 1.024 36 T CA -0.507 61.591 62.100 -0.004 0.000 1.029 36 T CB 2.215 71.081 68.868 -0.004 0.000 1.094 36 T HN -0.039 nan 8.240 nan 0.000 0.515 37 R N -0.000 120.504 120.500 0.006 0.000 2.096 37 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 37 R C 2.277 178.583 176.300 0.009 0.000 1.127 37 R CA 1.511 57.618 56.100 0.012 0.000 0.968 37 R CB -0.306 30.003 30.300 0.015 0.000 0.861 37 R HN 0.767 nan 8.270 nan 0.000 0.440 38 E N 0.794 120.996 120.200 0.004 0.000 2.110 38 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 38 E C 1.143 177.742 176.600 -0.003 0.000 0.988 38 E CA 1.469 57.871 56.400 0.003 0.000 0.804 38 E CB -0.090 29.611 29.700 0.001 0.000 0.745 38 E HN 0.183 nan 8.360 nan 0.000 0.458 39 D N -0.704 119.690 120.400 -0.009 0.000 2.178 39 D HA -0.118 4.522 4.640 -0.000 0.000 0.201 39 D C 1.900 178.185 176.300 -0.025 0.000 0.980 39 D CA 0.910 54.898 54.000 -0.020 0.000 0.842 39 D CB -0.096 40.687 40.800 -0.028 0.000 0.948 39 D HN 0.115 nan 8.370 nan 0.000 0.472 40 V N 1.098 121.003 119.914 -0.015 0.000 2.270 40 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 40 V C 2.428 178.527 176.094 0.008 0.000 1.043 40 V CA 1.467 63.762 62.300 -0.009 0.000 1.014 40 V CB -0.360 31.475 31.823 0.019 0.000 0.645 40 V HN 0.137 nan 8.190 nan 0.000 0.447 41 R N -0.053 120.457 120.500 0.016 0.000 2.117 41 R HA -0.263 4.077 4.340 -0.000 0.000 0.243 41 R C 2.310 178.620 176.300 0.017 0.000 1.143 41 R CA 1.960 58.073 56.100 0.022 0.000 0.968 41 R CB -0.413 29.898 30.300 0.019 0.000 0.863 41 R HN 0.652 nan 8.270 nan 0.000 0.444 42 E N 1.091 121.295 120.200 0.006 0.000 2.051 42 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 42 E C 1.986 178.587 176.600 0.001 0.000 0.991 42 E CA 0.913 57.315 56.400 0.002 0.000 0.799 42 E CB 0.019 29.715 29.700 -0.007 0.000 0.748 42 E HN 0.289 nan 8.360 nan 0.000 0.449 43 L N 0.233 121.450 121.223 -0.011 0.000 2.201 43 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 43 L C 2.397 179.280 176.870 0.021 0.000 1.105 43 L CA 0.288 55.117 54.840 -0.018 0.000 0.775 43 L CB -0.091 41.925 42.059 -0.073 0.000 0.913 43 L HN 0.108 nan 8.230 nan 0.000 0.440 44 V N -0.286 119.650 119.914 0.037 0.000 2.307 44 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 44 V C 1.958 178.087 176.094 0.060 0.000 1.045 44 V CA 1.829 64.170 62.300 0.069 0.000 1.024 44 V CB -0.428 31.435 31.823 0.068 0.000 0.651 44 V HN 0.440 nan 8.190 nan 0.000 0.449 45 D N -0.103 120.320 120.400 0.040 0.000 2.263 45 D HA -0.146 4.494 4.640 -0.000 0.000 0.208 45 D C 1.882 178.203 176.300 0.034 0.000 0.971 45 D CA 0.933 54.953 54.000 0.033 0.000 0.867 45 D CB -0.104 40.710 40.800 0.022 0.000 0.929 45 D HN 0.568 nan 8.370 nan 0.000 0.492 46 E N -0.483 119.739 120.200 0.037 0.000 2.479 46 E HA 0.201 4.551 4.350 -0.000 0.000 0.193 46 E C 1.186 177.825 176.600 0.065 0.000 1.049 46 E CA 0.122 56.545 56.400 0.038 0.000 0.870 46 E CB 0.366 30.080 29.700 0.025 0.000 0.944 46 E HN 0.210 nan 8.360 nan 0.000 0.492 47 G N 1.168 110.019 108.800 0.084 0.000 2.166 47 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.260 47 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.260 47 G C 1.024 176.059 174.900 0.224 0.000 0.986 47 G CA 0.488 45.667 45.100 0.132 0.000 0.683 47 G HN 0.440 nan 8.290 nan 0.000 0.527 48 A N -0.906 122.009 122.820 0.157 0.000 2.014 48 A HA 0.538 4.858 4.320 -0.000 0.000 0.218 48 A C 1.139 178.823 177.584 0.166 0.000 1.163 48 A CA 1.218 53.331 52.037 0.128 0.000 0.652 48 A CB 0.113 19.113 19.000 0.001 0.000 0.808 48 A HN 0.783 nan 8.150 nan 0.000 0.449 49 I N 0.070 120.769 120.570 0.214 0.000 2.436 49 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 49 I C -0.673 175.656 176.117 0.353 0.000 1.010 49 I CA -0.362 61.134 61.300 0.327 0.000 1.098 49 I CB 1.760 39.900 38.000 0.234 0.000 1.266 49 I HN 0.314 nan 8.210 nan 0.000 0.434 50 Q N 3.962 124.040 119.800 0.463 0.000 2.605 50 Q HA 0.819 5.159 4.340 -0.000 0.000 0.296 50 Q C -1.136 175.001 176.000 0.228 0.000 1.056 50 Q CA -1.102 54.873 55.803 0.287 0.000 0.778 50 Q CB 2.812 31.673 28.738 0.204 0.000 1.497 50 Q HN 0.715 nan 8.270 nan 0.000 0.443 51 A N 1.202 124.092 122.820 0.117 0.000 2.318 51 A HA 0.541 4.861 4.320 -0.000 0.000 0.317 51 A C -0.804 176.797 177.584 0.029 0.000 1.159 51 A CA -0.513 51.569 52.037 0.075 0.000 0.799 51 A CB 0.857 19.888 19.000 0.052 0.000 1.194 51 A HN 0.544 nan 8.150 nan 0.000 0.479 52 K N 1.235 121.651 120.400 0.026 0.000 2.230 52 K HA 0.203 4.523 4.320 -0.000 0.000 0.253 52 K C -0.484 176.108 176.600 -0.014 0.000 1.008 52 K CA 0.081 56.359 56.287 -0.014 0.000 0.910 52 K CB 0.380 32.880 32.500 0.001 0.000 0.994 52 K HN 0.709 nan 8.250 nan 0.000 0.495 53 D N 2.053 122.437 120.400 -0.027 0.000 2.255 53 D HA 0.070 4.710 4.640 -0.000 0.000 0.249 53 D C -0.499 175.793 176.300 -0.013 0.000 1.078 53 D CA -0.212 53.776 54.000 -0.020 0.000 0.896 53 D CB 1.096 41.880 40.800 -0.027 0.000 1.194 53 D HN 0.378 nan 8.370 nan 0.000 0.429 54 K N 0.756 121.151 120.400 -0.009 0.000 2.249 54 K HA 0.293 4.613 4.320 -0.000 0.000 0.280 54 K C 0.247 176.843 176.600 -0.007 0.000 1.033 54 K CA -0.764 55.519 56.287 -0.006 0.000 0.946 54 K CB 1.444 33.942 32.500 -0.003 0.000 1.005 54 K HN 0.278 nan 8.250 nan 0.000 0.469 55 K N 0.615 121.011 120.400 -0.007 0.000 2.098 55 K HA 0.523 4.843 4.320 -0.000 0.000 0.244 55 K C -0.312 176.285 176.600 -0.005 0.000 1.014 55 K CA -0.891 55.392 56.287 -0.007 0.000 0.917 55 K CB 1.259 33.755 32.500 -0.006 0.000 1.072 55 K HN 0.724 nan 8.250 nan 0.000 0.477 56 G N 0.701 109.499 108.800 -0.005 0.000 2.620 56 G HA2 0.259 4.219 3.960 -0.000 0.000 0.301 56 G HA3 0.259 4.219 3.960 -0.000 0.000 0.301 56 G C -1.465 173.433 174.900 -0.003 0.000 1.347 56 G CA -1.014 44.084 45.100 -0.003 0.000 0.971 56 G HN 0.567 nan 8.290 nan 0.000 0.488 57 N N 0.604 119.303 118.700 -0.002 0.000 2.497 57 N HA 0.278 5.018 4.740 -0.000 0.000 0.268 57 N C 0.422 175.931 175.510 -0.002 0.000 1.171 57 N CA 0.066 53.115 53.050 -0.002 0.000 0.948 57 N CB 1.164 39.651 38.487 -0.001 0.000 1.069 57 N HN 0.328 nan 8.380 nan 0.000 0.460 58 S N 1.696 117.395 115.700 -0.002 0.000 2.533 58 S HA 0.123 4.593 4.470 -0.000 0.000 0.282 58 S C 1.206 175.806 174.600 -0.000 0.000 1.304 58 S CA -0.250 57.949 58.200 -0.001 0.000 1.063 58 S CB 0.743 63.942 63.200 -0.002 0.000 0.881 58 S HN 0.409 nan 8.310 nan 0.000 0.493 59 R N 1.920 122.420 120.500 -0.000 0.000 2.468 59 R HA 0.134 4.474 4.340 -0.000 0.000 0.280 59 R C 2.053 178.354 176.300 0.001 0.000 0.963 59 R CA 0.009 56.109 56.100 0.001 0.000 1.083 59 R CB -0.001 30.299 30.300 0.000 0.000 1.200 59 R HN 0.786 nan 8.270 nan 0.000 0.541 60 G N 1.743 110.543 108.800 0.001 0.000 2.480 60 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.216 60 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.216 60 G C 1.385 176.287 174.900 0.003 0.000 1.200 60 G CA 0.431 45.532 45.100 0.002 0.000 0.782 60 G HN 0.259 nan 8.290 nan 0.000 0.554 61 R N 0.699 121.201 120.500 0.003 0.000 2.152 61 R HA 0.077 4.417 4.340 -0.000 0.000 0.232 61 R C 2.914 179.217 176.300 0.005 0.000 1.117 61 R CA 0.969 57.071 56.100 0.004 0.000 0.981 61 R CB -0.359 29.943 30.300 0.004 0.000 0.870 61 R HN 0.364 nan 8.270 nan 0.000 0.451 62 A N 1.530 124.352 122.820 0.004 0.000 1.898 62 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 62 A C 2.111 179.699 177.584 0.005 0.000 1.181 62 A CA 1.082 53.122 52.037 0.005 0.000 0.620 62 A CB -0.285 18.718 19.000 0.003 0.000 0.819 62 A HN 0.196 nan 8.150 nan 0.000 0.442 63 R N -0.327 120.175 120.500 0.004 0.000 2.075 63 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 63 R C 2.160 178.464 176.300 0.007 0.000 1.126 63 R CA 1.483 57.586 56.100 0.004 0.000 0.963 63 R CB -0.305 29.997 30.300 0.003 0.000 0.858 63 R HN 0.666 nan 8.270 nan 0.000 0.435 64 E N 0.291 120.495 120.200 0.008 0.000 2.058 64 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 64 E C 2.111 178.721 176.600 0.016 0.000 0.997 64 E CA 1.064 57.471 56.400 0.012 0.000 0.801 64 E CB -0.102 29.606 29.700 0.012 0.000 0.746 64 E HN 0.227 nan 8.360 nan 0.000 0.450 65 R N 1.092 121.601 120.500 0.015 0.000 2.080 65 R HA -0.227 4.113 4.340 -0.000 0.000 0.236 65 R C 2.301 178.611 176.300 0.017 0.000 1.137 65 R CA 1.886 57.997 56.100 0.019 0.000 0.943 65 R CB -0.110 30.199 30.300 0.015 0.000 0.846 65 R HN 0.188 nan 8.270 nan 0.000 0.431 66 Q N 0.100 119.907 119.800 0.010 0.000 2.173 66 Q HA -0.227 4.113 4.340 -0.000 0.000 0.208 66 Q C 2.108 178.110 176.000 0.003 0.000 0.989 66 Q CA 2.205 58.011 55.803 0.005 0.000 0.872 66 Q CB -0.009 28.730 28.738 0.003 0.000 0.909 66 Q HN 0.375 nan 8.270 nan 0.000 0.420 67 K N 0.213 120.616 120.400 0.005 0.000 2.025 67 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 67 K C 2.068 178.668 176.600 0.001 0.000 1.049 67 K CA 0.869 57.157 56.287 0.002 0.000 0.933 67 K CB 0.037 32.542 32.500 0.007 0.000 0.714 67 K HN 0.032 nan 8.250 nan 0.000 0.438 68 K N 0.959 121.375 120.400 0.025 0.000 2.032 68 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 68 K C 2.118 178.727 176.600 0.015 0.000 1.048 68 K CA 1.446 57.766 56.287 0.056 0.000 0.927 68 K CB -0.273 32.284 32.500 0.096 0.000 0.712 68 K HN 0.181 nan 8.250 nan 0.000 0.441 69 R N 0.342 120.851 120.500 0.015 0.000 2.148 69 R HA -0.017 4.323 4.340 -0.000 0.000 0.227 69 R C 2.286 178.567 176.300 -0.031 0.000 1.103 69 R CA 0.957 57.057 56.100 0.001 0.000 0.983 69 R CB -0.250 30.057 30.300 0.010 0.000 0.874 69 R HN 0.189 nan 8.270 nan 0.000 0.451 70 A N 1.347 124.147 122.820 -0.034 0.000 2.014 70 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 70 A C 1.985 179.525 177.584 -0.074 0.000 1.163 70 A CA 1.171 53.184 52.037 -0.041 0.000 0.652 70 A CB -0.094 18.889 19.000 -0.028 0.000 0.808 70 A HN 0.108 nan 8.150 nan 0.000 0.449 71 K N -0.862 119.469 120.400 -0.114 0.000 2.487 71 K HA 0.211 4.531 4.320 -0.000 0.000 0.192 71 K C 0.930 177.331 176.600 -0.331 0.000 1.027 71 K CA 1.157 57.324 56.287 -0.200 0.000 1.054 71 K CB -0.266 32.106 32.500 -0.213 0.000 0.824 71 K HN 0.771 nan 8.250 nan 0.000 0.510 72 G N 0.040 108.700 108.800 -0.234 0.000 2.179 72 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.220 72 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.220 72 G C -0.391 174.452 174.900 -0.094 0.000 0.990 72 G CA 0.134 45.126 45.100 -0.180 0.000 0.646 72 G HN 0.417 nan 8.290 nan 0.000 0.517 73 H N -0.075 118.997 119.070 0.002 0.000 2.517 73 H HA 0.582 5.138 4.556 -0.000 0.000 0.346 73 H C 1.195 176.524 175.328 0.002 0.000 1.222 73 H CA 0.328 56.378 56.048 0.002 0.000 1.314 73 H CB 0.411 30.174 29.762 0.002 0.000 1.609 73 H HN 0.391 nan 8.280 nan 0.000 0.571 74 Q N -0.179 119.709 119.800 0.147 0.000 2.468 74 Q HA -0.197 4.143 4.340 -0.000 0.000 0.289 74 Q C -0.388 175.643 176.000 0.051 0.000 1.299 74 Q CA 0.699 56.544 55.803 0.070 0.000 0.838 74 Q CB -1.123 27.651 28.738 0.060 0.000 1.195 74 Q HN 0.568 nan 8.270 nan 0.000 0.456 75 K N -0.637 119.794 120.400 0.052 0.000 2.895 75 K HA 0.219 4.539 4.320 -0.000 0.000 0.200 75 K C 0.527 177.145 176.600 0.031 0.000 1.133 75 K CA 0.211 56.519 56.287 0.035 0.000 1.060 75 K CB 1.212 33.731 32.500 0.032 0.000 0.735 75 K HN 0.276 nan 8.250 nan 0.000 0.451 76 G N 0.256 109.074 108.800 0.029 0.000 2.651 76 G HA2 0.277 4.237 3.960 -0.000 0.000 0.260 76 G HA3 0.277 4.237 3.960 -0.000 0.000 0.260 76 G C 1.140 176.049 174.900 0.016 0.000 1.216 76 G CA 0.077 45.190 45.100 0.022 0.000 0.913 76 G HN 0.151 nan 8.290 nan 0.000 0.535 77 A N -0.091 122.736 122.820 0.013 0.000 1.958 77 A HA -0.055 4.265 4.320 -0.000 0.000 0.221 77 A C 2.499 180.088 177.584 0.008 0.000 1.178 77 A CA 2.457 54.499 52.037 0.009 0.000 0.642 77 A CB -0.922 18.082 19.000 0.008 0.000 0.816 77 A HN 1.221 nan 8.150 nan 0.000 0.453 78 G N -1.953 106.852 108.800 0.007 0.000 2.679 78 G HA2 0.125 4.085 3.960 -0.000 0.000 0.212 78 G HA3 0.125 4.085 3.960 -0.000 0.000 0.212 78 G C 1.251 176.156 174.900 0.007 0.000 1.137 78 G CA 1.041 46.145 45.100 0.006 0.000 0.787 78 G HN 0.493 nan 8.290 nan 0.000 0.534 79 S N -0.638 115.068 115.700 0.010 0.000 2.559 79 S HA 0.246 4.716 4.470 -0.000 0.000 0.226 79 S C 0.923 175.529 174.600 0.010 0.000 1.000 79 S CA -0.509 57.698 58.200 0.011 0.000 0.948 79 S CB 0.595 63.804 63.200 0.015 0.000 0.870 79 S HN 0.320 nan 8.310 nan 0.000 0.497 80 R N 0.975 121.480 120.500 0.010 0.000 2.404 80 R HA 0.429 4.769 4.340 -0.000 0.000 0.291 80 R C 0.463 176.767 176.300 0.007 0.000 1.025 80 R CA -0.253 55.852 56.100 0.009 0.000 0.991 80 R CB 0.718 31.024 30.300 0.009 0.000 1.053 80 R HN -0.119 nan 8.270 nan 0.000 0.479 81 K N 0.502 120.906 120.400 0.006 0.000 2.462 81 K HA 0.207 4.527 4.320 -0.000 0.000 0.201 81 K C 0.504 177.107 176.600 0.005 0.000 1.268 81 K CA 0.386 56.676 56.287 0.005 0.000 0.933 81 K CB 0.891 33.394 32.500 0.005 0.000 1.162 81 K HN 0.701 nan 8.250 nan 0.000 0.527 82 G N 0.557 109.360 108.800 0.005 0.000 2.477 82 G HA2 0.321 4.281 3.960 -0.000 0.000 0.304 82 G HA3 0.321 4.281 3.960 -0.000 0.000 0.304 82 G C -0.892 174.011 174.900 0.005 0.000 1.175 82 G CA -0.376 44.727 45.100 0.005 0.000 0.907 82 G HN 0.014 nan 8.290 nan 0.000 0.509 83 K N -0.102 120.300 120.400 0.004 0.000 2.276 83 K HA 0.408 4.728 4.320 -0.000 0.000 0.259 83 K C 1.532 178.135 176.600 0.005 0.000 1.001 83 K CA 0.593 56.882 56.287 0.004 0.000 0.927 83 K CB 0.827 33.328 32.500 0.002 0.000 0.969 83 K HN 0.401 nan 8.250 nan 0.000 0.490 84 A N 2.665 125.489 122.820 0.005 0.000 1.884 84 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 84 A C 2.042 179.631 177.584 0.008 0.000 1.197 84 A CA 2.390 54.431 52.037 0.007 0.000 0.637 84 A CB -1.571 17.433 19.000 0.007 0.000 0.827 84 A HN 0.885 nan 8.150 nan 0.000 0.450 85 G N -1.360 107.444 108.800 0.007 0.000 2.498 85 G HA2 0.087 4.047 3.960 -0.000 0.000 0.219 85 G HA3 0.087 4.047 3.960 -0.000 0.000 0.219 85 G C 1.476 176.382 174.900 0.009 0.000 1.119 85 G CA 1.343 46.448 45.100 0.008 0.000 0.766 85 G HN 0.857 nan 8.290 nan 0.000 0.552 86 A N 0.635 123.459 122.820 0.008 0.000 1.935 86 A HA 0.205 4.525 4.320 -0.000 0.000 0.214 86 A C 2.401 179.990 177.584 0.009 0.000 1.178 86 A CA 0.940 52.981 52.037 0.008 0.000 0.640 86 A CB -0.162 18.842 19.000 0.006 0.000 0.825 86 A HN 0.310 nan 8.150 nan 0.000 0.447 87 R N -1.051 119.454 120.500 0.009 0.000 2.115 87 R HA 0.021 4.361 4.340 -0.000 0.000 0.226 87 R C 0.825 177.132 176.300 0.011 0.000 1.100 87 R CA 1.160 57.266 56.100 0.010 0.000 0.980 87 R CB 0.049 30.355 30.300 0.009 0.000 0.875 87 R HN 0.610 nan 8.270 nan 0.000 0.445 88 Q N 0.807 120.615 119.800 0.013 0.000 2.269 88 Q HA 0.116 4.456 4.340 -0.000 0.000 0.263 88 Q C -1.475 174.538 176.000 0.021 0.000 0.983 88 Q CA -0.498 55.315 55.803 0.017 0.000 0.777 88 Q CB 1.303 30.052 28.738 0.019 0.000 1.273 88 Q HN 0.004 nan 8.270 nan 0.000 0.440 89 N N 2.308 121.023 118.700 0.024 0.000 2.416 89 N HA -0.051 4.689 4.740 -0.000 0.000 0.271 89 N C 0.861 176.397 175.510 0.043 0.000 1.245 89 N CA 0.752 53.819 53.050 0.028 0.000 0.940 89 N CB 1.044 39.548 38.487 0.028 0.000 1.175 89 N HN 0.808 nan 8.380 nan 0.000 0.483 90 S N 4.048 119.772 115.700 0.040 0.000 2.387 90 S HA -0.180 4.290 4.470 -0.000 0.000 0.230 90 S C 1.671 176.328 174.600 0.095 0.000 1.035 90 S CA 0.860 59.094 58.200 0.057 0.000 1.014 90 S CB -0.079 63.139 63.200 0.030 0.000 0.836 90 S HN 0.603 nan 8.310 nan 0.000 0.466 91 K N 1.134 121.582 120.400 0.080 0.000 2.062 91 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 91 K C 2.268 178.970 176.600 0.171 0.000 1.051 91 K CA 1.480 57.842 56.287 0.125 0.000 0.941 91 K CB -0.343 32.202 32.500 0.075 0.000 0.719 91 K HN 0.611 nan 8.250 nan 0.000 0.440 92 E N 0.499 120.761 120.200 0.103 0.000 2.110 92 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 92 E C 1.532 178.174 176.600 0.070 0.000 0.988 92 E CA 1.532 57.977 56.400 0.075 0.000 0.804 92 E CB -0.003 29.724 29.700 0.046 0.000 0.745 92 E HN 0.263 nan 8.360 nan 0.000 0.458 93 D N -0.246 120.207 120.400 0.087 0.000 2.117 93 D HA -0.182 4.458 4.640 -0.000 0.000 0.198 93 D C 1.565 177.921 176.300 0.093 0.000 0.982 93 D CA 1.066 55.110 54.000 0.074 0.000 0.828 93 D CB -0.265 40.582 40.800 0.079 0.000 0.967 93 D HN 0.386 nan 8.370 nan 0.000 0.464 94 W N 1.619 122.912 121.300 -0.012 0.000 2.388 94 W HA -0.115 4.545 4.660 -0.000 0.000 0.294 94 W C 1.356 177.865 176.519 -0.016 0.000 1.212 94 W CA 1.116 58.451 57.345 -0.017 0.000 1.271 94 W CB -0.131 29.315 29.460 -0.022 0.000 1.126 94 W HN 0.051 nan 8.180 nan 0.000 0.535 95 E N 0.406 120.521 120.200 -0.141 0.000 2.106 95 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 95 E C 2.389 178.839 176.600 -0.249 0.000 0.984 95 E CA 1.568 57.816 56.400 -0.252 0.000 0.806 95 E CB -0.484 29.199 29.700 -0.029 0.000 0.750 95 E HN 0.078 nan 8.360 nan 0.000 0.458 96 S N 0.676 116.291 115.700 -0.143 0.000 2.343 96 S HA -0.179 4.290 4.470 -0.000 0.000 0.219 96 S C 1.984 176.481 174.600 -0.171 0.000 1.033 96 S CA 1.176 59.306 58.200 -0.115 0.000 1.014 96 S CB -0.021 63.145 63.200 -0.056 0.000 0.915 96 S HN 0.140 nan 8.310 nan 0.000 0.435 97 R N 0.272 120.655 120.500 -0.194 0.000 2.082 97 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 97 R C 2.289 178.387 176.300 -0.337 0.000 1.136 97 R CA 1.662 57.636 56.100 -0.209 0.000 0.935 97 R CB -0.623 29.594 30.300 -0.139 0.000 0.842 97 R HN 0.385 nan 8.270 nan 0.000 0.430 98 I N 1.256 121.430 120.570 -0.660 0.000 2.361 98 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 98 I C 2.072 177.946 176.117 -0.406 0.000 1.133 98 I CA 1.450 62.309 61.300 -0.735 0.000 1.413 98 I CB -0.429 36.741 38.000 -1.384 0.000 1.073 98 I HN 0.186 nan 8.210 nan 0.000 0.424 99 R N 0.020 120.332 120.500 -0.313 0.000 2.073 99 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 99 R C 2.323 178.556 176.300 -0.112 0.000 1.120 99 R CA 1.320 57.320 56.100 -0.167 0.000 0.967 99 R CB -0.291 29.935 30.300 -0.125 0.000 0.862 99 R HN 0.351 nan 8.270 nan 0.000 0.436 100 A N 1.184 123.932 122.820 -0.120 0.000 1.883 100 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 100 A C 2.036 179.579 177.584 -0.067 0.000 1.186 100 A CA 1.352 53.343 52.037 -0.077 0.000 0.624 100 A CB -0.474 18.482 19.000 -0.073 0.000 0.822 100 A HN 0.326 nan 8.150 nan 0.000 0.444 101 Q N -0.955 118.787 119.800 -0.097 0.000 2.124 101 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 101 Q C 2.332 178.306 176.000 -0.043 0.000 0.977 101 Q CA 1.511 57.267 55.803 -0.077 0.000 0.850 101 Q CB -0.136 28.554 28.738 -0.080 0.000 0.901 101 Q HN 0.616 nan 8.270 nan 0.000 0.429 102 R N -0.584 119.886 120.500 -0.050 0.000 2.119 102 R HA -0.026 4.314 4.340 -0.000 0.000 0.222 102 R C 2.237 178.610 176.300 0.122 0.000 1.088 102 R CA 1.381 57.514 56.100 0.055 0.000 0.984 102 R CB -0.013 30.314 30.300 0.045 0.000 0.884 102 R HN 0.169 nan 8.270 nan 0.000 0.447 103 T N 1.003 115.589 114.554 0.052 0.000 2.777 103 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 103 T C 1.623 176.357 174.700 0.057 0.000 1.040 103 T CA 1.317 63.448 62.100 0.053 0.000 1.141 103 T CB -0.073 68.804 68.868 0.016 0.000 0.868 103 T HN 0.053 nan 8.240 nan 0.000 0.444 104 K N 1.594 122.014 120.400 0.033 0.000 2.001 104 K HA -0.022 4.298 4.320 -0.000 0.000 0.214 104 K C 2.080 178.720 176.600 0.068 0.000 1.050 104 K CA 1.508 57.810 56.287 0.026 0.000 0.934 104 K CB -0.976 31.518 32.500 -0.009 0.000 0.718 104 K HN 0.290 nan 8.250 nan 0.000 0.443 105 L N 0.222 121.514 121.223 0.115 0.000 2.081 105 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 105 L C 2.787 179.845 176.870 0.314 0.000 1.080 105 L CA 1.764 56.746 54.840 0.236 0.000 0.754 105 L CB -0.486 41.740 42.059 0.279 0.000 0.893 105 L HN 0.314 nan 8.230 nan 0.000 0.433 106 R N 0.450 121.108 120.500 0.263 0.000 2.096 106 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 106 R C 2.093 178.399 176.300 0.010 0.000 1.127 106 R CA 1.571 57.744 56.100 0.121 0.000 0.968 106 R CB -0.001 30.368 30.300 0.115 0.000 0.861 106 R HN 0.467 nan 8.270 nan 0.000 0.440 107 E N 0.370 120.588 120.200 0.031 0.000 2.046 107 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 107 E C 2.091 178.689 176.600 -0.004 0.000 0.982 107 E CA 1.055 57.456 56.400 0.003 0.000 0.800 107 E CB -0.084 29.620 29.700 0.007 0.000 0.756 107 E HN 0.341 nan 8.360 nan 0.000 0.449 108 L N 0.853 122.088 121.223 0.020 0.000 2.187 108 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 108 L C 2.729 179.597 176.870 -0.002 0.000 1.100 108 L CA 0.982 55.833 54.840 0.018 0.000 0.765 108 L CB -0.396 41.690 42.059 0.045 0.000 0.904 108 L HN 0.102 nan 8.230 nan 0.000 0.437 109 R N 0.235 120.712 120.500 -0.038 0.000 2.062 109 R HA -0.127 4.213 4.340 -0.000 0.000 0.226 109 R C 1.817 178.048 176.300 -0.116 0.000 1.125 109 R CA 1.527 57.553 56.100 -0.124 0.000 0.966 109 R CB 0.011 30.080 30.300 -0.384 0.000 0.861 109 R HN 0.326 nan 8.270 nan 0.000 0.433 110 D N 0.394 120.729 120.400 -0.108 0.000 2.144 110 D HA -0.194 4.446 4.640 -0.000 0.000 0.200 110 D C 1.585 177.854 176.300 -0.052 0.000 0.978 110 D CA 1.038 54.989 54.000 -0.083 0.000 0.833 110 D CB -0.242 40.516 40.800 -0.070 0.000 0.961 110 D HN 0.454 nan 8.370 nan 0.000 0.470 111 E N 0.321 120.498 120.200 -0.039 0.000 2.267 111 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 111 E C 1.268 177.854 176.600 -0.023 0.000 0.998 111 E CA 1.242 57.627 56.400 -0.025 0.000 0.830 111 E CB -0.000 29.690 29.700 -0.017 0.000 0.751 111 E HN 0.327 nan 8.360 nan 0.000 0.491 112 G N -0.807 107.976 108.800 -0.028 0.000 2.232 112 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.226 112 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.226 112 G C 1.102 175.995 174.900 -0.011 0.000 0.996 112 G CA 0.554 45.641 45.100 -0.022 0.000 0.626 112 G HN 0.338 nan 8.290 nan 0.000 0.509 113 T N 0.762 115.313 114.554 -0.006 0.000 2.849 113 T HA 0.134 4.484 4.350 -0.000 0.000 0.270 113 T C 0.991 175.700 174.700 0.015 0.000 1.066 113 T CA 1.340 63.442 62.100 0.003 0.000 1.130 113 T CB -0.024 68.847 68.868 0.005 0.000 0.864 113 T HN 0.420 nan 8.240 nan 0.000 0.481 114 L N 1.287 122.523 121.223 0.022 0.000 2.386 114 L HA 0.429 4.769 4.340 -0.000 0.000 0.271 114 L C 0.205 177.098 176.870 0.038 0.000 0.993 114 L CA -0.976 53.894 54.840 0.050 0.000 0.819 114 L CB 2.053 44.175 42.059 0.105 0.000 1.294 114 L HN 0.040 nan 8.230 nan 0.000 0.414 115 S N -0.197 115.532 115.700 0.050 0.000 2.580 115 S HA 0.097 4.567 4.470 -0.000 0.000 0.274 115 S C 1.151 175.794 174.600 0.071 0.000 1.329 115 S CA -0.179 58.043 58.200 0.038 0.000 1.036 115 S CB 1.482 64.704 63.200 0.037 0.000 0.919 115 S HN 0.731 nan 8.310 nan 0.000 0.515 116 S N 1.502 117.225 115.700 0.038 0.000 2.520 116 S HA -0.162 4.308 4.470 -0.000 0.000 0.249 116 S C 1.642 176.331 174.600 0.150 0.000 0.983 116 S CA 1.013 59.256 58.200 0.071 0.000 0.958 116 S CB -1.033 62.172 63.200 0.008 0.000 0.750 116 S HN 1.044 nan 8.310 nan 0.000 0.527 117 S N 1.118 116.885 115.700 0.112 0.000 2.475 117 S HA 0.054 4.524 4.470 -0.000 0.000 0.224 117 S C 1.894 176.566 174.600 0.119 0.000 1.042 117 S CA -0.025 58.237 58.200 0.102 0.000 0.935 117 S CB -0.425 62.816 63.200 0.068 0.000 0.801 117 S HN 0.601 nan 8.310 nan 0.000 0.509 118 Q N 0.148 120.025 119.800 0.127 0.000 2.049 118 Q HA -0.051 4.289 4.340 -0.000 0.000 0.198 118 Q C 1.975 178.076 176.000 0.168 0.000 0.971 118 Q CA 1.558 57.439 55.803 0.129 0.000 0.833 118 Q CB -0.567 28.236 28.738 0.109 0.000 0.896 118 Q HN 0.709 nan 8.270 nan 0.000 0.434 119 Y N 2.070 122.408 120.300 0.063 0.000 2.040 119 Y HA -0.363 4.187 4.550 -0.000 0.000 0.275 119 Y C 2.510 178.479 175.900 0.115 0.000 1.171 119 Y CA 2.182 60.327 58.100 0.076 0.000 1.123 119 Y CB -0.193 38.287 38.460 0.033 0.000 0.963 119 Y HN -0.081 nan 8.280 nan 0.000 0.493 120 R N 1.134 121.668 120.500 0.058 0.000 2.096 120 R HA -0.219 4.121 4.340 -0.000 0.000 0.240 120 R C 2.232 178.538 176.300 0.009 0.000 1.139 120 R CA 2.227 58.302 56.100 -0.041 0.000 0.952 120 R CB -1.206 29.140 30.300 0.076 0.000 0.854 120 R HN 0.654 nan 8.270 nan 0.000 0.436 121 D N -0.430 120.009 120.400 0.065 0.000 2.117 121 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 121 D C 1.844 178.215 176.300 0.118 0.000 0.987 121 D CA 1.403 55.459 54.000 0.093 0.000 0.829 121 D CB 0.107 40.975 40.800 0.113 0.000 0.961 121 D HN 0.321 nan 8.370 nan 0.000 0.460 122 L N -0.337 120.958 121.223 0.121 0.000 2.072 122 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 122 L C 2.592 179.552 176.870 0.150 0.000 1.079 122 L CA 0.748 55.694 54.840 0.177 0.000 0.752 122 L CB -0.651 41.478 42.059 0.117 0.000 0.906 122 L HN 0.103 nan 8.230 nan 0.000 0.436 123 Y N 1.435 121.631 120.300 -0.174 0.000 2.053 123 Y HA -0.362 4.188 4.550 -0.000 0.000 0.277 123 Y C 2.338 178.195 175.900 -0.071 0.000 1.159 123 Y CA 2.106 60.071 58.100 -0.225 0.000 1.125 123 Y CB -0.209 37.928 38.460 -0.538 0.000 0.969 123 Y HN 0.214 nan 8.280 nan 0.000 0.492 124 D N -0.001 120.487 120.400 0.148 0.000 2.158 124 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 124 D C 2.020 178.312 176.300 -0.014 0.000 0.995 124 D CA 1.645 55.691 54.000 0.077 0.000 0.846 124 D CB -0.228 40.625 40.800 0.089 0.000 0.941 124 D HN 0.420 nan 8.370 nan 0.000 0.456 125 K N 0.243 120.640 120.400 -0.006 0.000 2.097 125 K HA 0.020 4.340 4.320 -0.000 0.000 0.205 125 K C 2.096 178.546 176.600 -0.250 0.000 1.050 125 K CA 0.925 57.131 56.287 -0.135 0.000 0.938 125 K CB 0.001 32.417 32.500 -0.141 0.000 0.718 125 K HN 0.036 nan 8.250 nan 0.000 0.442 126 A N 1.177 123.977 122.820 -0.033 0.000 1.877 126 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 126 A C 2.406 179.969 177.584 -0.034 0.000 1.186 126 A CA 1.875 53.927 52.037 0.025 0.000 0.620 126 A CB -1.214 17.862 19.000 0.127 0.000 0.822 126 A HN 0.410 nan 8.150 nan 0.000 0.443 127 G N -0.873 107.866 108.800 -0.103 0.000 2.470 127 G HA2 0.082 4.042 3.960 -0.000 0.000 0.220 127 G HA3 0.082 4.042 3.960 -0.000 0.000 0.220 127 G C 1.239 176.186 174.900 0.078 0.000 1.121 127 G CA 1.106 46.215 45.100 0.016 0.000 0.766 127 G HN 0.775 nan 8.290 nan 0.000 0.553 128 G N -0.498 108.284 108.800 -0.031 0.000 2.985 128 G HA2 0.382 4.342 3.960 -0.000 0.000 0.209 128 G HA3 0.382 4.342 3.960 -0.000 0.000 0.209 128 G C 1.125 175.964 174.900 -0.101 0.000 1.165 128 G CA 0.417 45.471 45.100 -0.077 0.000 0.776 128 G HN 1.296 nan 8.290 nan 0.000 0.541 129 G N 0.428 109.212 108.800 -0.027 0.000 2.256 129 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.272 129 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.272 129 G C 0.764 175.546 174.900 -0.196 0.000 1.076 129 G CA 0.376 45.478 45.100 0.004 0.000 0.882 129 G HN 0.377 nan 8.290 nan 0.000 0.497 130 E N -1.078 118.823 120.200 -0.498 0.000 2.371 130 E HA 0.136 4.486 4.350 -0.000 0.000 0.194 130 E C 0.622 176.710 176.600 -0.854 0.000 1.012 130 E CA 0.593 56.517 56.400 -0.793 0.000 0.860 130 E CB 0.127 29.112 29.700 -1.191 0.000 0.811 130 E HN 0.663 nan 8.360 nan 0.000 0.502 131 F N 0.675 120.579 119.950 -0.077 0.000 2.467 131 F HA 0.275 4.802 4.527 -0.000 0.000 0.336 131 F C 1.164 176.952 175.800 -0.019 0.000 1.123 131 F CA -1.023 56.937 58.000 -0.066 0.000 0.964 131 F CB 1.423 40.371 39.000 -0.087 0.000 1.136 131 F HN -0.305 nan 8.300 nan 0.000 0.447 132 D N 0.795 121.288 120.400 0.155 0.000 2.269 132 D HA -0.030 4.610 4.640 -0.000 0.000 0.208 132 D C 0.671 177.023 176.300 0.086 0.000 0.963 132 D CA 1.058 55.117 54.000 0.099 0.000 0.864 132 D CB 0.278 41.121 40.800 0.072 0.000 0.936 132 D HN 0.514 nan 8.370 nan 0.000 0.505 133 S N -2.243 113.513 115.700 0.093 0.000 2.655 133 S HA 0.232 4.702 4.470 -0.000 0.000 0.266 133 S C 0.696 175.308 174.600 0.020 0.000 1.149 133 S CA -0.705 57.520 58.200 0.041 0.000 0.818 133 S CB 1.257 64.473 63.200 0.028 0.000 1.130 133 S HN -0.207 nan 8.310 nan 0.000 0.476 134 V N 1.517 121.423 119.914 -0.014 0.000 2.261 134 V HA -0.098 4.022 4.120 -0.000 0.000 0.246 134 V C 3.121 179.191 176.094 -0.040 0.000 1.047 134 V CA 2.729 65.004 62.300 -0.041 0.000 1.015 134 V CB -1.678 30.123 31.823 -0.037 0.000 0.642 134 V HN 1.047 nan 8.190 nan 0.000 0.446 135 A N -0.046 122.765 122.820 -0.015 0.000 1.903 135 A HA -0.374 3.946 4.320 -0.000 0.000 0.219 135 A C 2.032 179.619 177.584 0.004 0.000 1.191 135 A CA 2.597 54.631 52.037 -0.005 0.000 0.638 135 A CB -0.931 18.072 19.000 0.006 0.000 0.823 135 A HN 0.596 nan 8.150 nan 0.000 0.451 136 D N -1.093 119.323 120.400 0.026 0.000 2.149 136 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 136 D C 1.759 178.081 176.300 0.037 0.000 0.990 136 D CA 1.263 55.304 54.000 0.069 0.000 0.839 136 D CB -0.128 40.742 40.800 0.116 0.000 0.948 136 D HN 0.315 nan 8.370 nan 0.000 0.460 137 L N 0.892 122.052 121.223 -0.105 0.000 2.005 137 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 137 L C 1.889 178.638 176.870 -0.201 0.000 1.072 137 L CA 1.784 56.364 54.840 -0.433 0.000 0.744 137 L CB -0.706 41.041 42.059 -0.520 0.000 0.895 137 L HN 0.023 nan 8.230 nan 0.000 0.433 138 E N -0.535 119.599 120.200 -0.109 0.000 2.070 138 E HA -0.282 4.068 4.350 -0.000 0.000 0.197 138 E C 2.301 178.893 176.600 -0.014 0.000 1.004 138 E CA 1.607 57.975 56.400 -0.054 0.000 0.805 138 E CB -0.191 29.488 29.700 -0.035 0.000 0.744 138 E HN 0.469 nan 8.360 nan 0.000 0.451 139 R N -0.184 120.325 120.500 0.014 0.000 2.083 139 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 139 R C 2.396 178.739 176.300 0.071 0.000 1.137 139 R CA 1.665 57.789 56.100 0.041 0.000 0.951 139 R CB -0.514 29.823 30.300 0.061 0.000 0.851 139 R HN 0.304 nan 8.270 nan 0.000 0.434 140 Y N 1.421 121.707 120.300 -0.024 0.000 2.224 140 Y HA -0.165 4.385 4.550 -0.000 0.000 0.289 140 Y C 1.991 177.882 175.900 -0.016 0.000 1.146 140 Y CA 1.319 59.426 58.100 0.012 0.000 1.182 140 Y CB -0.182 38.321 38.460 0.072 0.000 0.983 140 Y HN -0.020 nan 8.280 nan 0.000 0.524 141 I N 0.267 120.844 120.570 0.012 0.000 2.264 141 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 141 I C 0.659 176.706 176.117 -0.117 0.000 1.111 141 I CA 1.523 62.785 61.300 -0.064 0.000 1.382 141 I CB -0.420 37.567 38.000 -0.022 0.000 1.060 141 I HN 0.192 nan 8.210 nan 0.000 0.418 142 D N 2.185 122.534 120.400 -0.086 0.000 2.856 142 D HA 0.364 5.004 4.640 -0.000 0.000 0.242 142 D C 0.697 176.935 176.300 -0.103 0.000 1.226 142 D CA 0.617 54.573 54.000 -0.073 0.000 0.855 142 D CB -0.399 40.377 40.800 -0.040 0.000 1.065 142 D HN 0.347 nan 8.370 nan 0.000 0.462 143 A N 0.000 122.710 122.820 -0.184 0.000 2.254 143 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 143 A CA 0.000 51.912 52.037 -0.209 0.000 0.836 143 A CB 0.000 18.929 19.000 -0.118 0.000 0.831 143 A HN 0.000 nan 8.150 nan 0.000 0.486