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 3mcr_1_A DATA FIRST_RESID 58 DATA SEQUENCE PAAAQRPYSD PSDPRTAYFD EVADALERSL KEIGTPYDTA ISRVVVDRGE DATA SEQUENCE ITFHVQREHL LDVATRLRDD PALRFELCLG VTGVHYPEDE GNELHAVYAL DATA SEQUENCE RSITHNYEIR LEVSCPDSDP HIPSIVSVYP TNDWHEREAW DFFGIIFDGH DATA SEQUENCE PALT 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 58 P HA 0.000 nan 4.420 nan 0.000 0.216 58 P C 0.000 177.240 177.300 -0.100 0.000 1.155 58 P CA 0.000 63.050 63.100 -0.083 0.000 0.800 58 P CB 0.000 31.667 31.700 -0.054 0.000 0.726 59 A N 1.034 123.809 122.820 -0.075 0.000 2.425 59 A HA 0.622 4.941 4.320 -0.000 0.000 0.242 59 A C 0.578 178.116 177.584 -0.077 0.000 1.077 59 A CA 0.289 52.283 52.037 -0.071 0.000 0.781 59 A CB -0.049 18.924 19.000 -0.045 0.000 1.020 59 A HN 0.766 nan 8.150 nan 0.000 0.494 60 A N 1.007 123.784 122.820 -0.073 0.000 2.520 60 A HA 0.506 4.826 4.320 -0.000 0.000 0.245 60 A C 0.872 178.443 177.584 -0.021 0.000 1.072 60 A CA 0.307 52.307 52.037 -0.063 0.000 0.761 60 A CB -0.554 18.423 19.000 -0.039 0.000 1.004 60 A HN 2.114 nan 8.150 nan 0.000 0.499 61 A N 2.911 125.713 122.820 -0.029 0.000 2.407 61 A HA 0.464 4.783 4.320 -0.000 0.000 0.248 61 A C 0.385 178.088 177.584 0.198 0.000 1.082 61 A CA -0.060 52.005 52.037 0.046 0.000 0.785 61 A CB 0.113 19.081 19.000 -0.053 0.000 1.020 61 A HN 0.882 nan 8.150 nan 0.000 0.489 62 Q N 0.956 120.863 119.800 0.178 0.000 2.235 62 Q HA 0.347 4.686 4.340 -0.000 0.000 0.256 62 Q C -0.359 175.694 176.000 0.089 0.000 0.951 62 Q CA -0.984 54.895 55.803 0.127 0.000 0.890 62 Q CB 1.343 30.111 28.738 0.050 0.000 1.279 62 Q HN 0.644 nan 8.270 nan 0.000 0.444 63 R N 2.291 122.732 120.500 -0.100 0.000 2.590 63 R HA 0.205 4.545 4.340 -0.000 0.000 0.274 63 R C -2.048 174.174 176.300 -0.129 0.000 1.061 63 R CA -1.255 54.664 56.100 -0.302 0.000 1.081 63 R CB -0.408 29.686 30.300 -0.343 0.000 0.984 63 R HN 0.522 nan 8.270 nan 0.000 0.448 64 P HA 0.134 nan 4.420 nan 0.000 0.279 64 P C -0.108 177.174 177.300 -0.030 0.000 1.239 64 P CA -0.295 62.714 63.100 -0.151 0.000 0.789 64 P CB 0.463 32.118 31.700 -0.075 0.000 0.933 65 Y N -0.531 119.793 120.300 0.041 0.000 2.395 65 Y HA -0.007 4.542 4.550 -0.000 0.000 0.293 65 Y C 1.441 177.408 175.900 0.110 0.000 1.123 65 Y CA 0.232 58.389 58.100 0.096 0.000 1.227 65 Y CB -0.770 37.764 38.460 0.123 0.000 1.012 65 Y HN 0.208 nan 8.280 nan 0.000 0.552 66 S N 1.220 117.008 115.700 0.146 0.000 2.545 66 S HA 0.143 4.613 4.470 -0.000 0.000 0.275 66 S C -0.345 174.228 174.600 -0.045 0.000 1.299 66 S CA -0.646 57.531 58.200 -0.040 0.000 1.048 66 S CB 0.705 63.868 63.200 -0.061 0.000 0.938 66 S HN 0.183 nan 8.310 nan 0.000 0.496 67 D N 2.447 122.788 120.400 -0.097 0.000 2.492 67 D HA 0.346 4.986 4.640 -0.000 0.000 0.248 67 D C -2.006 174.249 176.300 -0.076 0.000 1.101 67 D CA -2.274 51.689 54.000 -0.061 0.000 0.840 67 D CB 1.897 42.672 40.800 -0.043 0.000 1.209 67 D HN 0.066 nan 8.370 nan 0.000 0.524 68 P HA -0.144 nan 4.420 nan 0.000 0.216 68 P C 1.055 178.331 177.300 -0.041 0.000 1.153 68 P CA 1.240 64.315 63.100 -0.043 0.000 0.858 68 P CB 0.140 31.824 31.700 -0.027 0.000 0.789 69 S N -2.621 113.058 115.700 -0.035 0.000 2.701 69 S HA 0.046 4.515 4.470 -0.000 0.000 0.220 69 S C 0.440 175.019 174.600 -0.035 0.000 0.954 69 S CA 0.009 58.193 58.200 -0.028 0.000 0.936 69 S CB -0.625 62.564 63.200 -0.018 0.000 0.777 69 S HN -0.015 nan 8.310 nan 0.000 0.518 70 D N 1.383 121.748 120.400 -0.058 0.000 2.429 70 D HA 0.298 4.937 4.640 -0.000 0.000 0.255 70 D C -2.006 174.222 176.300 -0.120 0.000 1.257 70 D CA -2.035 51.921 54.000 -0.072 0.000 0.890 70 D CB 1.565 42.324 40.800 -0.069 0.000 1.267 70 D HN -0.043 nan 8.370 nan 0.000 0.521 71 P HA -0.232 nan 4.420 nan 0.000 0.218 71 P C 1.514 178.729 177.300 -0.142 0.000 1.150 71 P CA 0.743 63.792 63.100 -0.085 0.000 0.841 71 P CB 0.402 32.086 31.700 -0.026 0.000 0.784 72 R N 0.086 120.507 120.500 -0.132 0.000 2.185 72 R HA -0.129 4.210 4.340 -0.000 0.000 0.247 72 R C 1.875 177.838 176.300 -0.561 0.000 1.159 72 R CA 2.121 58.130 56.100 -0.151 0.000 0.988 72 R CB -0.595 29.672 30.300 -0.055 0.000 0.871 72 R HN 0.333 nan 8.270 nan 0.000 0.458 73 T N -3.874 110.204 114.554 -0.793 0.000 3.086 73 T HA 0.309 4.659 4.350 -0.000 0.000 0.250 73 T C 1.631 175.561 174.700 -1.283 0.000 1.074 73 T CA 0.318 61.403 62.100 -1.691 0.000 0.988 73 T CB 0.552 68.847 68.868 -0.955 0.000 0.988 73 T HN 0.214 nan 8.240 nan 0.000 0.530 74 A N 2.389 124.781 122.820 -0.714 0.000 1.915 74 A HA -0.182 4.137 4.320 -0.000 0.000 0.220 74 A C 1.984 179.455 177.584 -0.187 0.000 1.198 74 A CA 2.055 53.905 52.037 -0.311 0.000 0.647 74 A CB -1.295 17.664 19.000 -0.068 0.000 0.825 74 A HN 0.936 nan 8.150 nan 0.000 0.456 75 Y N -3.940 116.330 120.300 -0.050 0.000 2.490 75 Y HA 0.318 4.868 4.550 -0.000 0.000 0.281 75 Y C 1.524 177.512 175.900 0.147 0.000 1.174 75 Y CA -0.590 57.547 58.100 0.062 0.000 1.295 75 Y CB -0.644 37.903 38.460 0.145 0.000 1.062 75 Y HN 0.132 nan 8.280 nan 0.000 0.522 76 F N 1.770 121.654 119.950 -0.109 0.000 2.120 76 F HA -0.212 4.314 4.527 -0.000 0.000 0.300 76 F C 1.940 177.856 175.800 0.194 0.000 1.095 76 F CA 0.885 58.917 58.000 0.053 0.000 1.249 76 F CB -0.938 38.065 39.000 0.004 0.000 0.995 76 F HN 0.235 nan 8.300 nan 0.000 0.480 77 D N -0.283 120.308 120.400 0.318 0.000 2.178 77 D HA -0.161 4.479 4.640 -0.000 0.000 0.202 77 D C 2.186 178.571 176.300 0.142 0.000 0.974 77 D CA 0.991 55.104 54.000 0.187 0.000 0.841 77 D CB -0.222 40.597 40.800 0.032 0.000 0.953 77 D HN 0.443 nan 8.370 nan 0.000 0.478 78 E N 0.677 120.954 120.200 0.129 0.000 2.072 78 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 78 E C 2.182 178.821 176.600 0.064 0.000 0.982 78 E CA 0.506 56.956 56.400 0.084 0.000 0.803 78 E CB 0.324 30.080 29.700 0.093 0.000 0.755 78 E HN -0.027 nan 8.360 nan 0.000 0.453 79 V N 1.310 121.256 119.914 0.054 0.000 2.307 79 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 79 V C 2.480 178.683 176.094 0.182 0.000 1.045 79 V CA 1.743 64.063 62.300 0.033 0.000 1.024 79 V CB -0.806 31.035 31.823 0.029 0.000 0.651 79 V HN 0.403 nan 8.190 nan 0.000 0.449 80 A N 0.106 123.136 122.820 0.349 0.000 1.908 80 A HA -0.279 4.040 4.320 -0.000 0.000 0.218 80 A C 1.977 179.663 177.584 0.170 0.000 1.181 80 A CA 2.237 54.543 52.037 0.447 0.000 0.627 80 A CB -0.700 18.640 19.000 0.567 0.000 0.818 80 A HN 0.537 nan 8.150 nan 0.000 0.445 81 D N -0.013 120.438 120.400 0.084 0.000 2.084 81 D HA -0.055 4.584 4.640 -0.000 0.000 0.194 81 D C 2.274 178.584 176.300 0.017 0.000 0.990 81 D CA 1.700 55.698 54.000 -0.003 0.000 0.826 81 D CB -0.542 40.258 40.800 0.000 0.000 0.971 81 D HN 0.411 nan 8.370 nan 0.000 0.453 82 A N 0.503 123.353 122.820 0.050 0.000 1.940 82 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 82 A C 2.114 179.738 177.584 0.067 0.000 1.176 82 A CA 1.122 53.193 52.037 0.057 0.000 0.631 82 A CB -0.686 18.357 19.000 0.072 0.000 0.814 82 A HN 0.253 nan 8.150 nan 0.000 0.446 83 L N -0.081 121.185 121.223 0.073 0.000 2.056 83 L HA -0.022 4.317 4.340 -0.000 0.000 0.207 83 L C 2.677 179.643 176.870 0.160 0.000 1.078 83 L CA 2.784 57.666 54.840 0.071 0.000 0.749 83 L CB -1.180 40.858 42.059 -0.035 0.000 0.901 83 L HN 0.528 nan 8.230 nan 0.000 0.433 84 E N 0.002 120.303 120.200 0.168 0.000 2.085 84 E HA -0.317 4.033 4.350 -0.000 0.000 0.194 84 E C 2.423 179.075 176.600 0.085 0.000 0.994 84 E CA 1.687 58.173 56.400 0.143 0.000 0.801 84 E CB -0.813 28.750 29.700 -0.228 0.000 0.743 84 E HN 0.611 nan 8.360 nan 0.000 0.453 85 R N -0.109 120.418 120.500 0.044 0.000 2.073 85 R HA -0.104 4.235 4.340 -0.000 0.000 0.234 85 R C 2.767 179.096 176.300 0.048 0.000 1.134 85 R CA 1.738 57.860 56.100 0.037 0.000 0.952 85 R CB -0.437 29.880 30.300 0.028 0.000 0.850 85 R HN 0.399 nan 8.270 nan 0.000 0.433 86 S N 0.784 116.517 115.700 0.056 0.000 2.365 86 S HA -0.137 4.332 4.470 -0.000 0.000 0.225 86 S C 1.835 176.465 174.600 0.050 0.000 1.039 86 S CA 1.494 59.725 58.200 0.052 0.000 1.033 86 S CB -0.213 63.019 63.200 0.054 0.000 0.887 86 S HN 0.295 nan 8.310 nan 0.000 0.447 87 L N 1.173 122.433 121.223 0.062 0.000 2.093 87 L HA -0.117 4.222 4.340 -0.000 0.000 0.208 87 L C 2.985 179.887 176.870 0.055 0.000 1.085 87 L CA 1.541 56.415 54.840 0.057 0.000 0.755 87 L CB -0.897 41.198 42.059 0.060 0.000 0.904 87 L HN 0.357 nan 8.230 nan 0.000 0.435 88 K N 0.685 121.121 120.400 0.059 0.000 2.063 88 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 88 K C 1.831 178.453 176.600 0.037 0.000 1.048 88 K CA 1.866 58.181 56.287 0.046 0.000 0.928 88 K CB -1.003 31.521 32.500 0.040 0.000 0.713 88 K HN 0.479 nan 8.250 nan 0.000 0.442 89 E N -0.110 120.111 120.200 0.035 0.000 2.160 89 E HA -0.108 4.242 4.350 -0.000 0.000 0.195 89 E C 1.724 178.341 176.600 0.028 0.000 0.991 89 E CA 1.435 57.852 56.400 0.029 0.000 0.810 89 E CB -0.316 29.402 29.700 0.029 0.000 0.742 89 E HN 0.869 nan 8.360 nan 0.000 0.466 90 I N -3.540 117.049 120.570 0.032 0.000 3.884 90 I HA 0.394 4.564 4.170 -0.000 0.000 0.330 90 I C 0.772 176.910 176.117 0.035 0.000 1.451 90 I CA 0.088 61.406 61.300 0.030 0.000 1.165 90 I CB 0.176 38.194 38.000 0.030 0.000 1.097 90 I HN 0.023 nan 8.210 nan 0.000 0.404 91 G N 1.585 110.406 108.800 0.035 0.000 2.225 91 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.264 91 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.264 91 G C -0.032 174.897 174.900 0.048 0.000 1.060 91 G CA 0.371 45.493 45.100 0.037 0.000 0.833 91 G HN 0.500 nan 8.290 nan 0.000 0.498 92 T N 1.428 116.011 114.554 0.049 0.000 2.847 92 T HA 0.535 4.885 4.350 -0.000 0.000 0.291 92 T C -2.595 172.119 174.700 0.023 0.000 0.998 92 T CA -1.065 61.062 62.100 0.044 0.000 0.967 92 T CB 2.778 71.682 68.868 0.059 0.000 0.954 92 T HN 0.047 nan 8.240 nan 0.000 0.441 93 P HA 0.070 nan 4.420 nan 0.000 0.267 93 P C 0.295 177.618 177.300 0.038 0.000 1.205 93 P CA -0.289 62.833 63.100 0.035 0.000 0.765 93 P CB 0.514 32.227 31.700 0.021 0.000 0.828 94 Y N 3.815 124.096 120.300 -0.033 0.000 2.069 94 Y HA -0.346 4.204 4.550 -0.000 0.000 0.278 94 Y C 1.652 177.528 175.900 -0.040 0.000 1.175 94 Y CA 2.116 60.200 58.100 -0.026 0.000 1.134 94 Y CB -0.496 37.973 38.460 0.015 0.000 0.965 94 Y HN 0.315 nan 8.280 nan 0.000 0.498 95 D N -1.039 119.441 120.400 0.135 0.000 2.221 95 D HA -0.181 4.459 4.640 -0.000 0.000 0.204 95 D C 2.193 178.445 176.300 -0.080 0.000 0.982 95 D CA 1.751 55.771 54.000 0.033 0.000 0.857 95 D CB -0.583 40.266 40.800 0.082 0.000 0.934 95 D HN 0.433 nan 8.370 nan 0.000 0.475 96 T N -1.053 113.429 114.554 -0.120 0.000 2.942 96 T HA 0.075 4.425 4.350 -0.000 0.000 0.265 96 T C 1.702 176.167 174.700 -0.392 0.000 1.062 96 T CA 1.305 63.289 62.100 -0.193 0.000 1.139 96 T CB 0.059 68.831 68.868 -0.160 0.000 0.883 96 T HN 0.116 nan 8.240 nan 0.000 0.468 97 A N 0.382 122.924 122.820 -0.463 0.000 1.924 97 A HA 0.428 4.748 4.320 -0.000 0.000 0.211 97 A C 0.592 177.994 177.584 -0.302 0.000 1.198 97 A CA 0.258 51.998 52.037 -0.495 0.000 0.657 97 A CB 0.050 18.797 19.000 -0.420 0.000 0.852 97 A HN 0.458 nan 8.150 nan 0.000 0.454 98 I N 0.687 121.025 120.570 -0.386 0.000 2.339 98 I HA 0.198 4.368 4.170 -0.000 0.000 0.290 98 I C 1.350 177.345 176.117 -0.204 0.000 0.994 98 I CA 0.135 61.234 61.300 -0.336 0.000 1.191 98 I CB 1.803 39.417 38.000 -0.642 0.000 1.343 98 I HN 0.244 nan 8.210 nan 0.000 0.458 99 S N 5.820 121.469 115.700 -0.085 0.000 2.486 99 S HA 0.263 4.733 4.470 -0.000 0.000 0.220 99 S C 0.805 175.382 174.600 -0.039 0.000 1.011 99 S CA -0.068 58.102 58.200 -0.051 0.000 0.921 99 S CB 0.251 63.429 63.200 -0.037 0.000 0.785 99 S HN 0.649 nan 8.310 nan 0.000 0.517 100 R N -0.256 120.230 120.500 -0.023 0.000 2.725 100 R HA 0.475 4.814 4.340 -0.000 0.000 0.254 100 R C -2.501 173.779 176.300 -0.034 0.000 1.076 100 R CA -0.409 55.657 56.100 -0.057 0.000 0.940 100 R CB 1.411 31.590 30.300 -0.203 0.000 1.260 100 R HN 0.120 nan 8.270 nan 0.000 0.466 101 V N 3.552 123.397 119.914 -0.116 0.000 2.628 101 V HA 0.646 4.766 4.120 -0.000 0.000 0.306 101 V C -0.495 175.413 176.094 -0.309 0.000 1.045 101 V CA -0.636 61.464 62.300 -0.334 0.000 0.905 101 V CB 1.944 33.395 31.823 -0.620 0.000 0.997 101 V HN 0.504 nan 8.190 nan 0.000 0.436 102 V N 4.317 124.040 119.914 -0.319 0.000 2.789 102 V HA 0.597 4.717 4.120 -0.000 0.000 0.311 102 V C -0.765 175.162 176.094 -0.279 0.000 1.073 102 V CA -0.632 61.541 62.300 -0.212 0.000 0.921 102 V CB 2.400 34.190 31.823 -0.057 0.000 1.009 102 V HN 0.575 nan 8.190 nan 0.000 0.426 103 V N 2.956 122.761 119.914 -0.182 0.000 2.443 103 V HA 0.620 4.740 4.120 -0.000 0.000 0.293 103 V C -1.196 174.879 176.094 -0.032 0.000 1.021 103 V CA -0.307 61.921 62.300 -0.119 0.000 0.848 103 V CB 1.762 33.563 31.823 -0.038 0.000 0.998 103 V HN 0.999 nan 8.190 nan 0.000 0.424 104 D N 3.363 123.756 120.400 -0.011 0.000 2.970 104 D HA 0.449 5.089 4.640 -0.000 0.000 0.230 104 D C 0.176 176.496 176.300 0.034 0.000 1.276 104 D CA -0.607 53.398 54.000 0.009 0.000 0.910 104 D CB 1.376 42.175 40.800 -0.002 0.000 1.590 104 D HN 0.461 nan 8.370 nan 0.000 0.551 105 R N 2.936 123.459 120.500 0.039 0.000 3.225 105 R HA -0.171 4.169 4.340 -0.000 0.000 0.245 105 R C 0.868 177.211 176.300 0.072 0.000 0.928 105 R CA 0.840 56.968 56.100 0.045 0.000 0.632 105 R CB -1.866 28.455 30.300 0.036 0.000 1.038 105 R HN 0.953 nan 8.270 nan 0.000 0.461 106 G N -0.384 108.474 108.800 0.098 0.000 2.153 106 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.252 106 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.252 106 G C -0.118 174.949 174.900 0.279 0.000 0.994 106 G CA 0.865 46.054 45.100 0.149 0.000 0.698 106 G HN 0.573 nan 8.290 nan 0.000 0.521 107 E N -0.813 119.509 120.200 0.203 0.000 2.238 107 E HA 0.659 5.008 4.350 -0.000 0.000 0.267 107 E C -0.490 176.027 176.600 -0.138 0.000 0.887 107 E CA -0.939 55.537 56.400 0.127 0.000 0.769 107 E CB 2.515 32.256 29.700 0.069 0.000 1.187 107 E HN 0.257 nan 8.360 nan 0.000 0.416 108 I N 1.478 121.753 120.570 -0.491 0.000 2.392 108 I HA 0.325 4.495 4.170 -0.000 0.000 0.295 108 I C -0.965 174.888 176.117 -0.440 0.000 0.985 108 I CA -0.134 60.700 61.300 -0.776 0.000 1.221 108 I CB 1.376 38.471 38.000 -1.509 0.000 1.366 108 I HN 0.421 nan 8.210 nan 0.000 0.467 109 T N 7.200 121.487 114.554 -0.446 0.000 2.881 109 T HA 0.441 4.790 4.350 -0.000 0.000 0.291 109 T C -0.828 173.675 174.700 -0.328 0.000 0.990 109 T CA -0.179 61.763 62.100 -0.264 0.000 0.976 109 T CB 0.525 69.288 68.868 -0.176 0.000 0.970 109 T HN 0.187 nan 8.240 nan 0.000 0.438 110 F N 2.709 122.554 119.950 -0.175 0.000 2.371 110 F HA 0.314 4.841 4.527 -0.000 0.000 0.363 110 F C 0.886 176.607 175.800 -0.131 0.000 1.122 110 F CA -0.832 57.093 58.000 -0.126 0.000 1.129 110 F CB 0.388 39.304 39.000 -0.140 0.000 1.173 110 F HN 0.560 nan 8.300 nan 0.000 0.489 111 H N 2.374 121.446 119.070 0.004 0.000 3.015 111 H HA 0.339 4.895 4.556 -0.000 0.000 0.268 111 H C -0.326 174.984 175.328 -0.030 0.000 1.113 111 H CA -0.164 55.876 56.048 -0.014 0.000 1.479 111 H CB 0.303 30.038 29.762 -0.044 0.000 1.493 111 H HN 0.283 nan 8.280 nan 0.000 0.486 112 V N 4.257 124.187 119.914 0.027 0.000 2.539 112 V HA 0.112 4.231 4.120 -0.000 0.000 0.292 112 V C 0.305 176.399 176.094 0.001 0.000 1.045 112 V CA -1.030 61.259 62.300 -0.018 0.000 0.945 112 V CB 1.543 33.333 31.823 -0.056 0.000 0.993 112 V HN 0.683 nan 8.190 nan 0.000 0.464 113 Q N 3.585 123.387 119.800 0.002 0.000 2.304 113 Q HA 0.139 4.479 4.340 -0.000 0.000 0.260 113 Q C 1.407 177.446 176.000 0.065 0.000 0.965 113 Q CA -0.170 55.658 55.803 0.041 0.000 0.898 113 Q CB 0.994 29.777 28.738 0.075 0.000 1.196 113 Q HN 0.802 nan 8.270 nan 0.000 0.402 114 R N 2.293 122.819 120.500 0.043 0.000 2.103 114 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 114 R C 0.870 177.185 176.300 0.026 0.000 1.142 114 R CA 1.427 57.549 56.100 0.036 0.000 0.960 114 R CB -0.187 30.131 30.300 0.030 0.000 0.858 114 R HN 0.431 nan 8.270 nan 0.000 0.439 115 E N 1.091 121.305 120.200 0.023 0.000 2.187 115 E HA -0.215 4.135 4.350 -0.000 0.000 0.199 115 E C 1.061 177.534 176.600 -0.211 0.000 1.004 115 E CA 1.715 58.068 56.400 -0.078 0.000 0.813 115 E CB -0.351 29.305 29.700 -0.074 0.000 0.736 115 E HN 0.738 nan 8.360 nan 0.000 0.468 116 H N -1.044 118.009 119.070 -0.029 0.000 2.592 116 H HA 0.169 4.724 4.556 -0.000 0.000 0.279 116 H C 1.416 176.712 175.328 -0.053 0.000 1.089 116 H CA -0.234 55.791 56.048 -0.039 0.000 1.150 116 H CB 0.410 30.143 29.762 -0.048 0.000 1.575 116 H HN -0.026 nan 8.280 nan 0.000 0.547 117 L N 0.325 121.568 121.223 0.033 0.000 2.042 117 L HA -0.126 4.213 4.340 -0.000 0.000 0.210 117 L C 1.809 178.653 176.870 -0.043 0.000 1.076 117 L CA 1.398 56.219 54.840 -0.032 0.000 0.749 117 L CB -0.499 41.530 42.059 -0.050 0.000 0.893 117 L HN 0.307 nan 8.230 nan 0.000 0.432 118 L N -0.407 120.804 121.223 -0.019 0.000 2.046 118 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 118 L C 2.131 178.987 176.870 -0.023 0.000 1.077 118 L CA 1.816 56.645 54.840 -0.019 0.000 0.747 118 L CB -1.051 41.001 42.059 -0.011 0.000 0.896 118 L HN 0.344 nan 8.230 nan 0.000 0.432 119 D N -0.995 119.399 120.400 -0.009 0.000 2.097 119 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 119 D C 2.346 178.641 176.300 -0.008 0.000 0.989 119 D CA 1.577 55.577 54.000 0.001 0.000 0.827 119 D CB -0.311 40.510 40.800 0.035 0.000 0.966 119 D HN 0.231 nan 8.370 nan 0.000 0.456 120 V N 1.759 121.662 119.914 -0.018 0.000 2.287 120 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 120 V C 2.586 178.644 176.094 -0.060 0.000 1.053 120 V CA 1.986 64.252 62.300 -0.057 0.000 1.027 120 V CB -0.873 30.890 31.823 -0.101 0.000 0.646 120 V HN 0.188 nan 8.190 nan 0.000 0.447 121 A N -0.275 122.512 122.820 -0.054 0.000 1.865 121 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 121 A C 2.409 179.983 177.584 -0.017 0.000 1.191 121 A CA 2.672 54.709 52.037 -0.000 0.000 0.623 121 A CB -1.151 17.858 19.000 0.014 0.000 0.826 121 A HN 0.513 nan 8.150 nan 0.000 0.444 122 T N -0.032 114.489 114.554 -0.053 0.000 2.684 122 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 122 T C 2.076 176.763 174.700 -0.023 0.000 1.036 122 T CA 1.493 63.552 62.100 -0.068 0.000 1.148 122 T CB -0.273 68.564 68.868 -0.051 0.000 0.863 122 T HN 0.390 nan 8.240 nan 0.000 0.436 123 R N 0.821 121.320 120.500 -0.000 0.000 2.096 123 R HA 0.089 4.429 4.340 -0.000 0.000 0.235 123 R C 2.510 178.852 176.300 0.072 0.000 1.127 123 R CA 0.841 56.958 56.100 0.028 0.000 0.968 123 R CB -1.015 29.297 30.300 0.021 0.000 0.861 123 R HN 0.411 nan 8.270 nan 0.000 0.440 124 L N 0.154 121.421 121.223 0.073 0.000 2.083 124 L HA -0.121 4.218 4.340 -0.000 0.000 0.209 124 L C 2.886 179.946 176.870 0.317 0.000 1.083 124 L CA 1.279 56.227 54.840 0.179 0.000 0.752 124 L CB -0.316 41.759 42.059 0.026 0.000 0.899 124 L HN 0.147 nan 8.230 nan 0.000 0.433 125 R N -0.207 120.408 120.500 0.191 0.000 2.062 125 R HA -0.112 4.228 4.340 -0.000 0.000 0.226 125 R C 1.636 177.990 176.300 0.090 0.000 1.125 125 R CA 1.494 57.685 56.100 0.153 0.000 0.966 125 R CB 0.052 30.299 30.300 -0.089 0.000 0.861 125 R HN 0.276 nan 8.270 nan 0.000 0.433 126 D N 0.714 121.142 120.400 0.047 0.000 2.213 126 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 126 D C 0.108 176.442 176.300 0.056 0.000 0.961 126 D CA 0.518 54.537 54.000 0.033 0.000 0.853 126 D CB -0.321 40.483 40.800 0.006 0.000 0.967 126 D HN 0.231 nan 8.370 nan 0.000 0.496 127 D N 0.968 121.417 120.400 0.082 0.000 2.458 127 D HA -0.027 4.613 4.640 -0.000 0.000 0.243 127 D C -1.649 174.721 176.300 0.116 0.000 1.146 127 D CA -1.359 52.696 54.000 0.091 0.000 0.877 127 D CB 2.082 42.942 40.800 0.101 0.000 1.176 127 D HN -0.088 nan 8.370 nan 0.000 0.461 128 P HA -0.043 nan 4.420 nan 0.000 0.222 128 P C 0.615 178.078 177.300 0.271 0.000 1.147 128 P CA 0.833 64.013 63.100 0.134 0.000 0.790 128 P CB 0.195 31.950 31.700 0.090 0.000 0.780 129 A N -1.931 120.997 122.820 0.181 0.000 2.208 129 A HA 0.087 4.407 4.320 -0.000 0.000 0.209 129 A C 1.807 179.456 177.584 0.109 0.000 1.161 129 A CA 0.822 52.908 52.037 0.082 0.000 0.782 129 A CB -0.906 18.120 19.000 0.043 0.000 0.816 129 A HN 0.142 nan 8.150 nan 0.000 0.477 130 L N -2.531 118.850 121.223 0.263 0.000 2.675 130 L HA 0.297 4.637 4.340 -0.000 0.000 0.178 130 L C 1.823 178.827 176.870 0.223 0.000 1.135 130 L CA 0.357 55.417 54.840 0.366 0.000 0.855 130 L CB -0.310 42.000 42.059 0.418 0.000 1.235 130 L HN 0.280 nan 8.230 nan 0.000 0.499 131 R N 0.808 121.425 120.500 0.195 0.000 3.158 131 R HA -0.231 4.109 4.340 -0.000 0.000 0.244 131 R C -0.496 175.774 176.300 -0.050 0.000 0.900 131 R CA 0.919 57.049 56.100 0.051 0.000 0.618 131 R CB -3.610 26.635 30.300 -0.091 0.000 1.061 131 R HN 0.236 nan 8.270 nan 0.000 0.471 132 F N 0.981 121.023 119.950 0.154 0.000 2.423 132 F HA 0.334 4.861 4.527 -0.000 0.000 0.356 132 F C 1.357 177.286 175.800 0.214 0.000 1.170 132 F CA -0.290 57.807 58.000 0.161 0.000 1.163 132 F CB 1.500 40.602 39.000 0.169 0.000 1.318 132 F HN 0.519 nan 8.300 nan 0.000 0.569 133 E N 1.504 121.841 120.200 0.228 0.000 2.076 133 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 133 E C 0.015 176.770 176.600 0.260 0.000 0.979 133 E CA 0.648 57.184 56.400 0.227 0.000 0.807 133 E CB -0.029 29.725 29.700 0.091 0.000 0.761 133 E HN 0.275 nan 8.360 nan 0.000 0.454 134 L N 0.724 122.037 121.223 0.151 0.000 2.290 134 L HA 0.203 4.543 4.340 -0.000 0.000 0.284 134 L C -0.444 176.375 176.870 -0.086 0.000 1.078 134 L CA -0.407 54.469 54.840 0.060 0.000 0.815 134 L CB 1.342 43.433 42.059 0.053 0.000 1.162 134 L HN 0.148 nan 8.230 nan 0.000 0.435 135 C N 5.254 124.429 119.300 -0.207 0.000 2.250 135 C HA 0.381 4.840 4.460 -0.000 0.000 0.319 135 C C 1.583 176.480 174.990 -0.154 0.000 1.124 135 C CA -0.638 58.163 59.018 -0.362 0.000 1.527 135 C CB -0.829 26.512 27.740 -0.665 0.000 2.001 135 C HN 0.822 nan 8.230 nan 0.000 0.435 136 L N 4.516 125.669 121.223 -0.116 0.000 2.127 136 L HA 0.205 4.545 4.340 -0.000 0.000 0.211 136 L C 1.668 178.391 176.870 -0.246 0.000 1.089 136 L CA 2.170 56.948 54.840 -0.104 0.000 0.757 136 L CB -1.158 40.864 42.059 -0.061 0.000 0.899 136 L HN 1.107 nan 8.230 nan 0.000 0.434 137 G N -1.720 106.892 108.800 -0.314 0.000 2.801 137 G HA2 0.052 4.012 3.960 -0.000 0.000 0.648 137 G HA3 0.052 4.012 3.960 -0.000 0.000 0.648 137 G C -0.998 173.649 174.900 -0.422 0.000 1.415 137 G CA -0.491 44.219 45.100 -0.651 0.000 0.887 137 G HN -0.020 nan 8.290 nan 0.000 0.627 138 V N 1.837 121.571 119.914 -0.300 0.000 2.843 138 V HA 0.724 4.843 4.120 -0.000 0.000 0.305 138 V C 0.609 176.570 176.094 -0.221 0.000 1.065 138 V CA 1.109 63.169 62.300 -0.401 0.000 1.116 138 V CB 1.312 32.759 31.823 -0.626 0.000 0.968 138 V HN 1.131 nan 8.190 nan 0.000 0.487 139 T N 4.946 119.370 114.554 -0.216 0.000 2.876 139 T HA 0.651 5.000 4.350 -0.000 0.000 0.289 139 T C -0.034 174.597 174.700 -0.116 0.000 1.014 139 T CA 0.149 62.200 62.100 -0.081 0.000 0.986 139 T CB 1.498 70.328 68.868 -0.064 0.000 1.021 139 T HN 1.103 nan 8.240 nan 0.000 0.458 140 G N 0.874 109.627 108.800 -0.078 0.000 2.412 140 G HA2 0.640 4.599 3.960 -0.000 0.000 0.318 140 G HA3 0.640 4.599 3.960 -0.000 0.000 0.318 140 G C -1.148 173.322 174.900 -0.716 0.000 1.146 140 G CA -0.489 44.306 45.100 -0.508 0.000 0.882 140 G HN 0.686 nan 8.290 nan 0.000 0.501 141 V N 1.820 121.273 119.914 -0.768 0.000 2.851 141 V HA 0.405 4.524 4.120 -0.000 0.000 0.307 141 V C -0.945 174.830 176.094 -0.532 0.000 1.129 141 V CA -0.957 61.014 62.300 -0.548 0.000 0.932 141 V CB 1.960 33.566 31.823 -0.362 0.000 1.024 141 V HN 0.945 nan 8.190 nan 0.000 0.426 142 H N 3.787 122.545 119.070 -0.521 0.000 2.529 142 H HA 0.547 5.102 4.556 -0.000 0.000 0.348 142 H C -2.121 172.931 175.328 -0.461 0.000 1.079 142 H CA -0.545 55.324 56.048 -0.298 0.000 1.198 142 H CB 1.685 31.468 29.762 0.035 0.000 1.521 142 H HN 0.650 nan 8.280 nan 0.000 0.514 143 Y N 6.705 126.644 120.300 -0.602 0.000 2.464 143 Y HA 0.218 4.767 4.550 -0.000 0.000 0.326 143 Y C -1.675 173.904 175.900 -0.536 0.000 0.969 143 Y CA -2.244 55.583 58.100 -0.454 0.000 1.270 143 Y CB 1.552 39.820 38.460 -0.319 0.000 1.103 143 Y HN 0.550 nan 8.280 nan 0.000 0.491 144 P HA -0.198 nan 4.420 nan 0.000 0.220 144 P C 0.976 178.262 177.300 -0.024 0.000 1.148 144 P CA 1.507 64.527 63.100 -0.133 0.000 0.803 144 P CB 0.513 32.244 31.700 0.052 0.000 0.782 145 E N 0.287 120.486 120.200 -0.003 0.000 2.371 145 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 145 E C 0.237 176.839 176.600 0.004 0.000 1.012 145 E CA 0.498 56.904 56.400 0.009 0.000 0.860 145 E CB -1.044 28.662 29.700 0.011 0.000 0.811 145 E HN 0.082 nan 8.360 nan 0.000 0.502 146 D N 2.653 123.058 120.400 0.009 0.000 2.551 146 D HA 0.026 4.666 4.640 -0.000 0.000 0.223 146 D C -0.680 175.640 176.300 0.034 0.000 1.144 146 D CA -0.156 53.852 54.000 0.013 0.000 1.025 146 D CB -0.295 40.521 40.800 0.027 0.000 1.085 146 D HN 0.060 nan 8.370 nan 0.000 0.506 147 E N 0.736 120.948 120.200 0.020 0.000 2.480 147 E HA 0.274 4.624 4.350 -0.000 0.000 0.258 147 E C 1.305 177.922 176.600 0.027 0.000 0.984 147 E CA 0.509 56.925 56.400 0.026 0.000 0.930 147 E CB 0.583 30.294 29.700 0.018 0.000 0.936 147 E HN 0.637 nan 8.360 nan 0.000 0.466 148 G N 4.141 112.962 108.800 0.036 0.000 2.225 148 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 148 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 148 G C 0.386 175.304 174.900 0.031 0.000 0.988 148 G CA -0.033 45.085 45.100 0.031 0.000 0.625 148 G HN 0.580 nan 8.290 nan 0.000 0.527 149 N N 0.827 119.555 118.700 0.047 0.000 2.628 149 N HA 0.160 4.900 4.740 -0.000 0.000 0.299 149 N C 1.244 176.850 175.510 0.160 0.000 1.834 149 N CA 0.438 53.515 53.050 0.046 0.000 0.871 149 N CB 0.592 39.081 38.487 0.003 0.000 1.377 149 N HN 0.657 nan 8.380 nan 0.000 0.493 150 E N -0.152 120.133 120.200 0.141 0.000 2.358 150 E HA 0.007 4.357 4.350 -0.000 0.000 0.195 150 E C 0.204 176.936 176.600 0.220 0.000 1.010 150 E CA 0.375 56.856 56.400 0.135 0.000 0.856 150 E CB 0.628 30.346 29.700 0.031 0.000 0.795 150 E HN 0.317 nan 8.360 nan 0.000 0.504 151 L N 2.328 123.696 121.223 0.241 0.000 2.280 151 L HA 0.354 4.694 4.340 -0.000 0.000 0.287 151 L C -0.020 176.959 176.870 0.181 0.000 1.023 151 L CA -0.366 54.592 54.840 0.197 0.000 0.819 151 L CB 1.125 43.249 42.059 0.108 0.000 1.212 151 L HN 0.019 nan 8.230 nan 0.000 0.420 152 H N 2.184 121.236 119.070 -0.031 0.000 2.621 152 H HA 0.727 5.282 4.556 -0.000 0.000 0.360 152 H C -0.682 174.588 175.328 -0.097 0.000 1.163 152 H CA -0.968 55.081 56.048 0.003 0.000 1.194 152 H CB 2.511 32.349 29.762 0.126 0.000 1.649 152 H HN 0.638 nan 8.280 nan 0.000 0.532 153 A N 2.541 125.401 122.820 0.066 0.000 2.343 153 A HA 0.482 4.802 4.320 -0.000 0.000 0.308 153 A C -0.888 176.642 177.584 -0.089 0.000 1.092 153 A CA -0.591 51.415 52.037 -0.052 0.000 0.751 153 A CB 1.017 20.030 19.000 0.022 0.000 1.203 153 A HN 0.382 nan 8.150 nan 0.000 0.452 154 V N 3.157 122.954 119.914 -0.195 0.000 2.384 154 V HA 0.357 4.477 4.120 -0.000 0.000 0.287 154 V C -1.321 174.647 176.094 -0.210 0.000 1.020 154 V CA -0.329 61.906 62.300 -0.108 0.000 0.850 154 V CB 0.613 32.403 31.823 -0.056 0.000 0.987 154 V HN 0.726 nan 8.190 nan 0.000 0.436 155 Y N 3.088 123.361 120.300 -0.045 0.000 2.402 155 Y HA 0.679 5.229 4.550 -0.000 0.000 0.332 155 Y C 0.609 176.455 175.900 -0.089 0.000 0.960 155 Y CA -0.674 57.383 58.100 -0.071 0.000 1.228 155 Y CB 1.359 39.778 38.460 -0.069 0.000 1.120 155 Y HN 0.690 nan 8.280 nan 0.000 0.491 156 A N 5.455 128.289 122.820 0.024 0.000 2.362 156 A HA 0.711 5.030 4.320 -0.000 0.000 0.276 156 A C -0.632 176.943 177.584 -0.015 0.000 1.153 156 A CA -0.352 51.692 52.037 0.011 0.000 0.813 156 A CB 0.101 19.104 19.000 0.005 0.000 1.081 156 A HN 0.826 nan 8.150 nan 0.000 0.507 157 L N 2.119 123.338 121.223 -0.006 0.000 2.341 157 L HA 0.738 5.078 4.340 -0.000 0.000 0.267 157 L C 0.214 177.233 176.870 0.249 0.000 1.009 157 L CA -0.682 54.162 54.840 0.007 0.000 0.819 157 L CB 2.174 44.126 42.059 -0.180 0.000 1.323 157 L HN 0.853 nan 8.230 nan 0.000 0.425 158 R N 0.613 121.329 120.500 0.361 0.000 2.621 158 R HA 0.481 4.821 4.340 -0.000 0.000 0.284 158 R C -1.361 175.077 176.300 0.231 0.000 0.998 158 R CA -0.343 55.967 56.100 0.349 0.000 0.895 158 R CB 2.273 32.669 30.300 0.160 0.000 1.195 158 R HN 0.608 nan 8.270 nan 0.000 0.450 159 S N 5.308 120.953 115.700 -0.092 0.000 2.498 159 S HA 0.262 4.731 4.470 -0.000 0.000 0.324 159 S C 1.273 175.703 174.600 -0.284 0.000 1.071 159 S CA -0.823 57.141 58.200 -0.395 0.000 1.113 159 S CB 0.647 63.283 63.200 -0.940 0.000 0.976 159 S HN 0.588 nan 8.310 nan 0.000 0.462 160 I N 4.573 125.025 120.570 -0.197 0.000 2.286 160 I HA -0.074 4.096 4.170 -0.000 0.000 0.245 160 I C 2.446 178.413 176.117 -0.249 0.000 1.104 160 I CA 1.203 62.401 61.300 -0.170 0.000 1.397 160 I CB -1.961 35.977 38.000 -0.105 0.000 1.072 160 I HN 0.572 nan 8.210 nan 0.000 0.417 161 T N 0.686 115.042 114.554 -0.330 0.000 2.570 161 T HA -0.215 4.135 4.350 -0.000 0.000 0.266 161 T C 1.638 176.018 174.700 -0.534 0.000 1.071 161 T CA 1.692 63.520 62.100 -0.454 0.000 1.172 161 T CB -0.393 68.091 68.868 -0.640 0.000 0.864 161 T HN 0.346 nan 8.240 nan 0.000 0.421 162 H N 0.483 119.237 119.070 -0.527 0.000 2.539 162 H HA 0.254 4.810 4.556 -0.000 0.000 0.269 162 H C 1.010 175.809 175.328 -0.881 0.000 0.980 162 H CA 0.035 55.596 56.048 -0.813 0.000 1.152 162 H CB -0.273 28.651 29.762 -1.398 0.000 1.407 162 H HN 0.284 nan 8.280 nan 0.000 0.564 163 N N 0.720 119.131 118.700 -0.482 0.000 2.727 163 N HA -0.231 4.509 4.740 -0.000 0.000 0.251 163 N C -1.561 173.730 175.510 -0.364 0.000 1.040 163 N CA 0.329 53.193 53.050 -0.310 0.000 0.712 163 N CB -1.681 36.706 38.487 -0.166 0.000 0.912 163 N HN 0.180 nan 8.380 nan 0.000 0.545 164 Y N -0.062 119.994 120.300 -0.407 0.000 2.528 164 Y HA 0.667 5.217 4.550 -0.000 0.000 0.335 164 Y C 0.721 176.589 175.900 -0.053 0.000 1.093 164 Y CA -1.469 56.285 58.100 -0.576 0.000 1.134 164 Y CB 1.357 39.617 38.460 -0.334 0.000 1.253 164 Y HN 0.239 nan 8.280 nan 0.000 0.478 165 E N 2.771 123.218 120.200 0.412 0.000 2.290 165 E HA 0.705 5.055 4.350 -0.000 0.000 0.274 165 E C -1.593 175.317 176.600 0.517 0.000 0.889 165 E CA -0.532 56.165 56.400 0.494 0.000 0.760 165 E CB 1.811 31.741 29.700 0.383 0.000 1.206 165 E HN 0.670 nan 8.360 nan 0.000 0.419 166 I N -0.367 120.398 120.570 0.325 0.000 3.279 166 I HA 0.669 4.839 4.170 -0.000 0.000 0.315 166 I C -1.421 174.732 176.117 0.060 0.000 1.225 166 I CA -1.231 60.168 61.300 0.164 0.000 0.947 166 I CB 2.371 40.451 38.000 0.133 0.000 1.293 166 I HN 0.405 nan 8.210 nan 0.000 0.468 167 R N 2.157 122.683 120.500 0.043 0.000 2.686 167 R HA 0.739 5.079 4.340 -0.000 0.000 0.286 167 R C -1.389 174.936 176.300 0.041 0.000 0.969 167 R CA -0.820 55.294 56.100 0.023 0.000 0.898 167 R CB 2.636 32.935 30.300 -0.002 0.000 1.183 167 R HN 0.529 nan 8.270 nan 0.000 0.456 168 L N 1.219 122.470 121.223 0.047 0.000 2.344 168 L HA 0.524 4.864 4.340 -0.000 0.000 0.272 168 L C -0.182 176.735 176.870 0.080 0.000 1.035 168 L CA -0.567 54.292 54.840 0.031 0.000 0.807 168 L CB 1.682 43.693 42.059 -0.080 0.000 1.237 168 L HN 0.642 nan 8.230 nan 0.000 0.442 169 E N 1.472 121.650 120.200 -0.038 0.000 2.361 169 E HA 0.438 4.788 4.350 -0.000 0.000 0.270 169 E C -1.876 174.701 176.600 -0.039 0.000 0.911 169 E CA -0.420 55.934 56.400 -0.077 0.000 0.818 169 E CB 1.880 31.338 29.700 -0.403 0.000 1.332 169 E HN 0.296 nan 8.360 nan 0.000 0.402 170 V N 3.092 123.070 119.914 0.106 0.000 2.547 170 V HA 0.617 4.736 4.120 -0.000 0.000 0.299 170 V C 0.084 176.161 176.094 -0.028 0.000 1.040 170 V CA -0.515 61.823 62.300 0.063 0.000 0.913 170 V CB 1.564 33.477 31.823 0.151 0.000 0.992 170 V HN 0.743 nan 8.190 nan 0.000 0.449 171 S N 2.895 118.518 115.700 -0.129 0.000 2.671 171 S HA 0.905 5.375 4.470 -0.000 0.000 0.299 171 S C -0.536 173.998 174.600 -0.109 0.000 1.116 171 S CA -0.508 57.542 58.200 -0.251 0.000 0.912 171 S CB 2.007 64.842 63.200 -0.608 0.000 1.130 171 S HN 1.532 nan 8.310 nan 0.000 0.501 172 C N -1.359 117.896 119.300 -0.075 0.000 3.285 172 C HA 0.849 5.309 4.460 -0.000 0.000 0.325 172 C C -3.281 171.718 174.990 0.015 0.000 1.304 172 C CA -1.698 57.308 59.018 -0.020 0.000 1.319 172 C CB 0.724 28.456 27.740 -0.014 0.000 1.640 172 C HN 0.701 nan 8.230 nan 0.000 0.477 173 P HA 0.324 nan 4.420 nan 0.000 0.277 173 P C 0.103 177.442 177.300 0.065 0.000 1.240 173 P CA 0.185 63.316 63.100 0.051 0.000 0.798 173 P CB 0.762 32.488 31.700 0.044 0.000 0.979 174 D N 0.172 120.622 120.400 0.084 0.000 2.178 174 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 174 D C 1.791 178.129 176.300 0.064 0.000 0.980 174 D CA 1.696 55.747 54.000 0.085 0.000 0.842 174 D CB -0.475 40.391 40.800 0.109 0.000 0.948 174 D HN 0.406 nan 8.370 nan 0.000 0.472 175 S N -0.707 115.029 115.700 0.060 0.000 2.447 175 S HA -0.140 4.330 4.470 -0.000 0.000 0.233 175 S C 0.717 175.359 174.600 0.070 0.000 1.006 175 S CA 0.754 58.988 58.200 0.056 0.000 0.957 175 S CB 0.238 63.465 63.200 0.046 0.000 0.773 175 S HN 0.054 nan 8.310 nan 0.000 0.507 176 D N 1.332 121.782 120.400 0.083 0.000 2.714 176 D HA 0.276 4.916 4.640 -0.000 0.000 0.264 176 D C -2.989 173.399 176.300 0.145 0.000 1.231 176 D CA -1.836 52.246 54.000 0.137 0.000 0.802 176 D CB 1.375 42.231 40.800 0.095 0.000 1.319 176 D HN 0.080 nan 8.370 nan 0.000 0.528 177 P HA 0.142 nan 4.420 nan 0.000 0.218 177 P C -0.722 176.439 177.300 -0.232 0.000 1.793 177 P CA -0.029 63.039 63.100 -0.053 0.000 0.941 177 P CB -0.386 31.271 31.700 -0.071 0.000 1.919 178 H N 1.406 120.441 119.070 -0.057 0.000 2.489 178 H HA 0.479 5.035 4.556 -0.000 0.000 0.343 178 H C -0.009 175.255 175.328 -0.108 0.000 1.086 178 H CA -0.727 55.268 56.048 -0.088 0.000 1.198 178 H CB 2.145 31.881 29.762 -0.042 0.000 1.490 178 H HN 0.173 nan 8.280 nan 0.000 0.504 179 I N 4.459 124.970 120.570 -0.098 0.000 2.533 179 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 179 I C -2.482 173.678 176.117 0.072 0.000 1.056 179 I CA -2.237 59.039 61.300 -0.040 0.000 1.057 179 I CB 2.846 40.791 38.000 -0.092 0.000 1.240 179 I HN 0.238 nan 8.210 nan 0.000 0.423 180 P HA 0.010 nan 4.420 nan 0.000 0.268 180 P C -0.243 177.241 177.300 0.307 0.000 1.204 180 P CA 0.073 63.276 63.100 0.172 0.000 0.768 180 P CB 0.692 32.450 31.700 0.097 0.000 0.842 181 S N 2.541 118.440 115.700 0.332 0.000 2.579 181 S HA 0.184 4.654 4.470 -0.000 0.000 0.275 181 S C 0.930 175.648 174.600 0.197 0.000 1.345 181 S CA -0.429 57.975 58.200 0.339 0.000 1.031 181 S CB -0.401 62.956 63.200 0.262 0.000 0.892 181 S HN 0.460 nan 8.310 nan 0.000 0.529 182 I N 2.032 122.708 120.570 0.177 0.000 3.707 182 I HA 0.338 4.508 4.170 -0.000 0.000 0.330 182 I C 0.572 176.755 176.117 0.109 0.000 1.572 182 I CA -0.386 60.990 61.300 0.126 0.000 1.104 182 I CB 0.212 38.297 38.000 0.141 0.000 1.240 182 I HN 0.385 nan 8.210 nan 0.000 0.475 183 V N 1.222 121.170 119.914 0.057 0.000 2.490 183 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 183 V C 2.577 178.669 176.094 -0.003 0.000 1.061 183 V CA 2.482 64.789 62.300 0.011 0.000 1.064 183 V CB -0.638 31.118 31.823 -0.112 0.000 0.670 183 V HN 0.661 nan 8.190 nan 0.000 0.461 184 S N 0.089 115.780 115.700 -0.015 0.000 2.383 184 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 184 S C 1.886 176.444 174.600 -0.070 0.000 1.030 184 S CA 1.649 59.828 58.200 -0.035 0.000 1.002 184 S CB -0.271 62.911 63.200 -0.029 0.000 0.829 184 S HN 0.449 nan 8.310 nan 0.000 0.467 185 V N -1.241 118.612 119.914 -0.102 0.000 2.492 185 V HA 0.097 4.217 4.120 -0.000 0.000 0.241 185 V C -0.005 175.854 176.094 -0.392 0.000 1.041 185 V CA 0.795 62.927 62.300 -0.280 0.000 1.057 185 V CB -0.417 31.190 31.823 -0.360 0.000 0.711 185 V HN 0.458 nan 8.190 nan 0.000 0.468 186 Y N 0.083 120.398 120.300 0.025 0.000 2.686 186 Y HA 0.417 4.967 4.550 -0.000 0.000 0.331 186 Y C -1.892 174.032 175.900 0.040 0.000 0.996 186 Y CA -2.852 55.273 58.100 0.041 0.000 1.293 186 Y CB 0.872 39.368 38.460 0.060 0.000 1.092 186 Y HN 0.136 nan 8.280 nan 0.000 0.524 187 P HA -0.180 nan 4.420 nan 0.000 0.216 187 P C 1.662 179.032 177.300 0.117 0.000 1.150 187 P CA 1.841 64.993 63.100 0.087 0.000 0.843 187 P CB 0.315 32.050 31.700 0.059 0.000 0.787 188 T N -0.798 113.852 114.554 0.159 0.000 2.760 188 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 188 T C 1.659 176.506 174.700 0.244 0.000 1.047 188 T CA 1.755 63.963 62.100 0.180 0.000 1.139 188 T CB -1.069 67.905 68.868 0.177 0.000 0.855 188 T HN 0.147 nan 8.240 nan 0.000 0.471 189 N N 0.993 119.830 118.700 0.227 0.000 2.573 189 N HA -0.082 4.658 4.740 -0.000 0.000 0.187 189 N C 1.484 177.103 175.510 0.181 0.000 1.107 189 N CA 0.393 53.587 53.050 0.240 0.000 0.918 189 N CB -0.257 38.346 38.487 0.192 0.000 0.966 189 N HN 0.309 nan 8.380 nan 0.000 0.448 190 D N -0.095 120.384 120.400 0.131 0.000 2.127 190 D HA -0.244 4.396 4.640 -0.000 0.000 0.190 190 D C 1.588 178.033 176.300 0.241 0.000 1.000 190 D CA 1.027 55.086 54.000 0.098 0.000 0.839 190 D CB -0.391 40.432 40.800 0.038 0.000 0.955 190 D HN 0.458 nan 8.370 nan 0.000 0.446 191 W N 0.817 122.122 121.300 0.009 0.000 2.363 191 W HA -0.187 4.473 4.660 -0.001 0.000 0.296 191 W C 2.126 178.580 176.519 -0.109 0.000 1.212 191 W CA 1.531 58.834 57.345 -0.071 0.000 1.260 191 W CB -0.550 28.796 29.460 -0.190 0.000 1.131 191 W HN 0.229 nan 8.180 nan 0.000 0.530 192 H N 0.258 119.347 119.070 0.032 0.000 2.387 192 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 192 H C 2.161 177.348 175.328 -0.235 0.000 1.090 192 H CA 2.390 58.380 56.048 -0.096 0.000 1.332 192 H CB -0.287 29.474 29.762 -0.001 0.000 1.386 192 H HN 0.230 nan 8.280 nan 0.000 0.516 193 E N 0.411 120.482 120.200 -0.214 0.000 2.072 193 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 193 E C 2.252 178.667 176.600 -0.309 0.000 0.985 193 E CA 0.439 56.427 56.400 -0.687 0.000 0.801 193 E CB 0.023 29.212 29.700 -0.851 0.000 0.750 193 E HN 0.352 nan 8.360 nan 0.000 0.452 194 R N 1.272 121.636 120.500 -0.226 0.000 2.083 194 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 194 R C 2.051 178.229 176.300 -0.204 0.000 1.137 194 R CA 1.558 57.522 56.100 -0.227 0.000 0.951 194 R CB -0.001 30.116 30.300 -0.306 0.000 0.851 194 R HN 0.151 nan 8.270 nan 0.000 0.434 195 E N -0.395 119.526 120.200 -0.465 0.000 2.110 195 E HA -0.179 4.170 4.350 -0.000 0.000 0.193 195 E C 1.863 178.524 176.600 0.101 0.000 0.988 195 E CA 1.056 57.279 56.400 -0.296 0.000 0.804 195 E CB -0.052 29.469 29.700 -0.297 0.000 0.745 195 E HN 0.484 nan 8.360 nan 0.000 0.458 196 A N 0.623 123.567 122.820 0.207 0.000 1.933 196 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 196 A C 1.810 179.714 177.584 0.533 0.000 1.175 196 A CA 1.280 53.612 52.037 0.492 0.000 0.628 196 A CB -0.889 18.409 19.000 0.497 0.000 0.814 196 A HN 0.530 nan 8.150 nan 0.000 0.444 197 W N 1.325 122.774 121.300 0.249 0.000 2.379 197 W HA -0.134 4.526 4.660 -0.000 0.000 0.307 197 W C 1.428 177.936 176.519 -0.018 0.000 1.200 197 W CA 1.760 59.182 57.345 0.129 0.000 1.297 197 W CB -0.199 29.297 29.460 0.059 0.000 1.140 197 W HN 0.356 nan 8.180 nan 0.000 0.507 198 D N 0.047 120.275 120.400 -0.288 0.000 2.103 198 D HA -0.252 4.388 4.640 -0.000 0.000 0.190 198 D C 2.063 177.952 176.300 -0.684 0.000 0.997 198 D CA 2.181 55.763 54.000 -0.696 0.000 0.833 198 D CB -1.077 39.335 40.800 -0.648 0.000 0.961 198 D HN 0.180 nan 8.370 nan 0.000 0.447 199 F N -0.968 118.731 119.950 -0.419 0.000 2.206 199 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 199 F C 2.044 177.399 175.800 -0.743 0.000 1.090 199 F CA 0.672 58.294 58.000 -0.631 0.000 1.323 199 F CB -0.228 38.248 39.000 -0.874 0.000 1.028 199 F HN -0.070 nan 8.300 nan 0.000 0.492 200 F N -1.466 118.478 119.950 -0.010 0.000 2.680 200 F HA 0.393 4.920 4.527 -0.000 0.000 0.290 200 F C 1.900 177.622 175.800 -0.129 0.000 1.114 200 F CA 0.438 58.402 58.000 -0.061 0.000 1.333 200 F CB -0.273 38.740 39.000 0.022 0.000 1.091 200 F HN -0.065 nan 8.300 nan 0.000 0.606 201 G N 1.507 110.278 108.800 -0.048 0.000 2.132 201 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.234 201 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.234 201 G C 0.130 175.069 174.900 0.065 0.000 0.989 201 G CA -0.249 44.788 45.100 -0.104 0.000 0.676 201 G HN 0.270 nan 8.290 nan 0.000 0.522 202 I N 1.038 121.681 120.570 0.122 0.000 2.436 202 I HA 0.241 4.411 4.170 -0.000 0.000 0.289 202 I C 0.520 176.579 176.117 -0.097 0.000 1.083 202 I CA -0.527 60.716 61.300 -0.094 0.000 1.372 202 I CB 0.516 38.358 38.000 -0.265 0.000 1.408 202 I HN -0.055 nan 8.210 nan 0.000 0.516 203 I N 7.715 128.137 120.570 -0.246 0.000 2.379 203 I HA 0.077 4.247 4.170 -0.000 0.000 0.290 203 I C -0.142 175.807 176.117 -0.280 0.000 1.063 203 I CA 0.319 61.481 61.300 -0.231 0.000 1.351 203 I CB -0.100 37.630 38.000 -0.450 0.000 1.410 203 I HN 0.258 nan 8.210 nan 0.000 0.505 204 F N 4.955 124.899 119.950 -0.009 0.000 2.451 204 F HA 0.215 4.741 4.527 -0.001 0.000 0.356 204 F C 0.648 176.507 175.800 0.099 0.000 1.178 204 F CA -0.766 57.284 58.000 0.083 0.000 1.210 204 F CB -0.410 38.673 39.000 0.138 0.000 1.504 204 F HN 0.400 nan 8.300 nan 0.000 0.598 205 D N 1.792 122.317 120.400 0.210 0.000 2.525 205 D HA 0.191 4.831 4.640 -0.000 0.000 0.235 205 D C 1.337 177.733 176.300 0.161 0.000 1.137 205 D CA 1.427 55.530 54.000 0.172 0.000 0.868 205 D CB 0.949 41.832 40.800 0.140 0.000 1.180 205 D HN 0.819 nan 8.370 nan 0.000 0.465 206 G N 1.443 110.315 108.800 0.121 0.000 2.176 206 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.253 206 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.253 206 G C 0.440 175.406 174.900 0.110 0.000 0.979 206 G CA 0.281 45.437 45.100 0.093 0.000 0.641 206 G HN 0.800 nan 8.290 nan 0.000 0.530 207 H N 2.141 121.245 119.070 0.057 0.000 2.928 207 H HA 0.168 4.724 4.556 -0.000 0.000 0.338 207 H C -0.656 174.674 175.328 0.003 0.000 1.047 207 H CA -0.245 55.825 56.048 0.036 0.000 1.435 207 H CB 1.134 30.915 29.762 0.031 0.000 1.428 207 H HN 0.073 nan 8.280 nan 0.000 0.590 208 P HA -0.205 nan 4.420 nan 0.000 0.217 208 P C 1.083 178.454 177.300 0.119 0.000 1.158 208 P CA 2.502 65.596 63.100 -0.009 0.000 0.887 208 P CB -0.109 31.528 31.700 -0.105 0.000 0.792 209 A N -1.697 121.317 122.820 0.323 0.000 2.125 209 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 209 A C 1.790 179.381 177.584 0.012 0.000 1.156 209 A CA 1.296 53.416 52.037 0.138 0.000 0.671 209 A CB -1.287 17.743 19.000 0.050 0.000 0.794 209 A HN 0.114 nan 8.150 nan 0.000 0.459 210 L N -0.538 120.706 121.223 0.035 0.000 2.509 210 L HA 0.089 4.429 4.340 -0.000 0.000 0.222 210 L C 1.319 178.189 176.870 0.000 0.000 1.123 210 L CA 0.743 55.571 54.840 -0.021 0.000 0.856 210 L CB -0.699 41.352 42.059 -0.015 0.000 0.985 210 L HN 0.132 nan 8.230 nan 0.000 0.456 211 T N 0.000 114.564 114.554 0.017 0.000 3.816 211 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 211 T CA 0.000 62.106 62.100 0.010 0.000 1.349 211 T CB 0.000 68.875 68.868 0.012 0.000 0.612 211 T HN 0.000 nan 8.240 nan 0.000 0.658