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 3glr_1_A DATA FIRST_RESID 121 DATA SEQUENCE GKLSLQDVAE LIRARACQRV VVMVGAGIST PSGIPDFRSP GSGLYSNLQQ DATA SEQUENCE YDLPYPEAIF ELPFFFHNPK PFFTLAKELY PGNYKPNVTH YFLRLLHDKG DATA SEQUENCE LLLRLYTQNI DGLERVSGIP ASKLVEAHGT FASATCTVCQ RPFPGEDIRA DATA SEQUENCE DVMADRVPRC PVCTGVVKPD IVFFGEPLPQ RFLLHVVDFP MADLLLILGT DATA SEQUENCE SLEVEPFASL TEAVRSSVPR LLINRDLVGP LAWHPRSRDV AQLGDVVHGV DATA SEQUENCE ESLVELLGWT EEMRDLVQRE TGKL 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 121 G HA2 0.000 nan 3.960 nan 0.000 0.244 121 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 121 G C 0.000 174.897 174.900 -0.004 0.000 0.946 121 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 122 K N 1.294 121.691 120.400 -0.005 0.000 2.326 122 K HA 0.326 4.644 4.320 -0.002 0.000 0.275 122 K C 0.541 177.135 176.600 -0.009 0.000 1.018 122 K CA -0.237 56.046 56.287 -0.007 0.000 0.962 122 K CB 1.157 33.653 32.500 -0.007 0.000 0.953 122 K HN 0.351 nan 8.250 nan 0.000 0.475 123 L N 1.701 122.918 121.223 -0.011 0.000 2.464 123 L HA 0.080 4.418 4.340 -0.002 0.000 0.264 123 L C 0.868 177.726 176.870 -0.019 0.000 1.199 123 L CA -0.064 54.767 54.840 -0.015 0.000 0.818 123 L CB 0.945 42.994 42.059 -0.016 0.000 1.102 123 L HN 0.758 nan 8.230 nan 0.000 0.473 124 S N 0.603 116.289 115.700 -0.023 0.000 2.704 124 S HA 0.307 4.776 4.470 -0.002 0.000 0.305 124 S C 0.538 175.115 174.600 -0.040 0.000 1.107 124 S CA -0.830 57.353 58.200 -0.029 0.000 0.993 124 S CB 1.522 64.705 63.200 -0.028 0.000 1.110 124 S HN 0.522 nan 8.310 nan 0.000 0.534 125 L N 1.106 122.299 121.223 -0.050 0.000 2.043 125 L HA -0.109 4.229 4.340 -0.002 0.000 0.212 125 L C 2.488 179.314 176.870 -0.073 0.000 1.075 125 L CA 2.087 56.885 54.840 -0.069 0.000 0.752 125 L CB -1.218 40.789 42.059 -0.087 0.000 0.891 125 L HN 0.847 nan 8.230 nan 0.000 0.432 126 Q N -0.583 119.180 119.800 -0.062 0.000 2.170 126 Q HA -0.182 4.157 4.340 -0.002 0.000 0.203 126 Q C 1.927 177.896 176.000 -0.051 0.000 0.976 126 Q CA 1.696 57.462 55.803 -0.060 0.000 0.858 126 Q CB -0.365 28.345 28.738 -0.047 0.000 0.907 126 Q HN 0.517 nan 8.270 nan 0.000 0.433 127 D N -0.385 119.990 120.400 -0.041 0.000 2.117 127 D HA -0.114 4.524 4.640 -0.002 0.000 0.197 127 D C 1.878 178.157 176.300 -0.036 0.000 0.987 127 D CA 1.000 54.981 54.000 -0.033 0.000 0.829 127 D CB -0.096 40.689 40.800 -0.025 0.000 0.961 127 D HN 0.084 nan 8.370 nan 0.000 0.460 128 V N 1.530 121.418 119.914 -0.042 0.000 2.343 128 V HA -0.227 3.891 4.120 -0.002 0.000 0.247 128 V C 2.562 178.623 176.094 -0.056 0.000 1.051 128 V CA 1.734 64.008 62.300 -0.043 0.000 1.036 128 V CB -0.784 31.012 31.823 -0.045 0.000 0.654 128 V HN 0.172 nan 8.190 nan 0.000 0.451 129 A N 0.067 122.839 122.820 -0.080 0.000 1.908 129 A HA -0.282 4.037 4.320 -0.002 0.000 0.218 129 A C 2.201 179.741 177.584 -0.072 0.000 1.181 129 A CA 2.206 54.179 52.037 -0.107 0.000 0.627 129 A CB -0.504 18.416 19.000 -0.133 0.000 0.818 129 A HN 0.574 nan 8.150 nan 0.000 0.445 130 E N 0.176 120.346 120.200 -0.050 0.000 2.106 130 E HA -0.092 4.256 4.350 -0.002 0.000 0.192 130 E C 1.804 178.394 176.600 -0.016 0.000 0.984 130 E CA 1.040 57.422 56.400 -0.029 0.000 0.806 130 E CB -0.443 29.243 29.700 -0.023 0.000 0.750 130 E HN 0.597 nan 8.360 nan 0.000 0.458 131 L N 0.130 121.342 121.223 -0.018 0.000 2.012 131 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 131 L C 2.507 179.377 176.870 0.001 0.000 1.073 131 L CA 1.358 56.193 54.840 -0.008 0.000 0.748 131 L CB -0.464 41.589 42.059 -0.011 0.000 0.891 131 L HN 0.234 nan 8.230 nan 0.000 0.431 132 I N -0.659 119.909 120.570 -0.004 0.000 2.202 132 I HA -0.272 3.897 4.170 -0.002 0.000 0.242 132 I C 2.682 178.824 176.117 0.042 0.000 1.091 132 I CA 1.252 62.564 61.300 0.021 0.000 1.368 132 I CB -0.283 37.720 38.000 0.006 0.000 1.058 132 I HN 0.172 nan 8.210 nan 0.000 0.410 133 R N 0.671 121.184 120.500 0.021 0.000 2.148 133 R HA -0.043 4.296 4.340 -0.002 0.000 0.227 133 R C 2.068 178.392 176.300 0.040 0.000 1.103 133 R CA 1.262 57.388 56.100 0.044 0.000 0.983 133 R CB -0.253 30.058 30.300 0.019 0.000 0.874 133 R HN 0.339 nan 8.270 nan 0.000 0.451 134 A N 0.284 123.118 122.820 0.024 0.000 2.275 134 A HA 0.083 4.401 4.320 -0.002 0.000 0.212 134 A C 0.206 177.802 177.584 0.021 0.000 1.201 134 A CA -0.147 51.901 52.037 0.019 0.000 0.843 134 A CB 0.025 19.031 19.000 0.010 0.000 0.873 134 A HN 0.256 nan 8.150 nan 0.000 0.492 135 R N -2.522 117.995 120.500 0.028 0.000 3.531 135 R HA -0.241 4.097 4.340 -0.002 0.000 0.280 135 R C 1.001 177.311 176.300 0.016 0.000 1.130 135 R CA 0.523 56.638 56.100 0.026 0.000 0.757 135 R CB -2.283 28.031 30.300 0.024 0.000 1.218 135 R HN 0.667 nan 8.270 nan 0.000 0.454 136 A N -0.728 122.099 122.820 0.012 0.000 2.081 136 A HA 0.083 4.402 4.320 -0.002 0.000 0.214 136 A C 0.793 178.380 177.584 0.005 0.000 1.158 136 A CA 0.761 52.802 52.037 0.006 0.000 0.724 136 A CB 0.551 19.553 19.000 0.003 0.000 0.826 136 A HN 0.419 nan 8.150 nan 0.000 0.463 137 C N -0.643 118.663 119.300 0.009 0.000 2.340 137 C HA 0.582 5.040 4.460 -0.002 0.000 0.323 137 C C 0.845 175.845 174.990 0.015 0.000 1.260 137 C CA -0.382 58.640 59.018 0.007 0.000 1.464 137 C CB 0.811 28.554 27.740 0.006 0.000 2.156 137 C HN 0.666 nan 8.230 nan 0.000 0.476 138 Q N 0.694 120.498 119.800 0.008 0.000 2.179 138 Q HA 0.230 4.569 4.340 -0.002 0.000 0.244 138 Q C 0.062 176.063 176.000 0.002 0.000 0.808 138 Q CA 0.263 56.072 55.803 0.010 0.000 0.955 138 Q CB 0.802 29.543 28.738 0.004 0.000 1.141 138 Q HN 0.618 nan 8.270 nan 0.000 0.485 139 R N 1.033 121.528 120.500 -0.007 0.000 2.487 139 R HA 0.371 4.710 4.340 -0.002 0.000 0.288 139 R C -1.375 174.904 176.300 -0.034 0.000 1.394 139 R CA -0.244 55.844 56.100 -0.020 0.000 1.155 139 R CB 1.934 32.219 30.300 -0.026 0.000 1.156 139 R HN -0.131 nan 8.270 nan 0.000 0.553 140 V N 3.545 123.444 119.914 -0.025 0.000 2.407 140 V HA 0.338 4.457 4.120 -0.002 0.000 0.278 140 V C 0.321 176.377 176.094 -0.063 0.000 1.037 140 V CA -0.768 61.511 62.300 -0.035 0.000 0.900 140 V CB 1.818 33.642 31.823 0.001 0.000 0.983 140 V HN 0.317 nan 8.190 nan 0.000 0.459 141 V N 5.553 125.390 119.914 -0.128 0.000 2.532 141 V HA 0.551 4.669 4.120 -0.002 0.000 0.295 141 V C -0.142 175.896 176.094 -0.093 0.000 1.041 141 V CA -0.405 61.789 62.300 -0.177 0.000 0.926 141 V CB 1.981 33.492 31.823 -0.520 0.000 0.992 141 V HN 0.637 nan 8.190 nan 0.000 0.457 142 V N 5.560 125.486 119.914 0.020 0.000 2.656 142 V HA 0.562 4.681 4.120 -0.002 0.000 0.307 142 V C -0.341 175.864 176.094 0.184 0.000 1.051 142 V CA -0.552 61.797 62.300 0.081 0.000 0.893 142 V CB 1.912 33.784 31.823 0.083 0.000 0.999 142 V HN 0.838 nan 8.190 nan 0.000 0.426 143 M N 5.064 124.780 119.600 0.192 0.000 2.321 143 M HA 0.766 5.244 4.480 -0.002 0.000 0.315 143 M C -0.808 175.669 176.300 0.296 0.000 1.052 143 M CA -0.785 54.712 55.300 0.328 0.000 0.936 143 M CB 2.149 34.902 32.600 0.256 0.000 1.639 143 M HN 0.621 nan 8.290 nan 0.000 0.433 144 V N -0.221 119.884 119.914 0.318 0.000 3.040 144 V HA 1.124 5.242 4.120 -0.002 0.000 0.312 144 V C -0.464 175.655 176.094 0.043 0.000 1.115 144 V CA -0.345 62.042 62.300 0.145 0.000 0.998 144 V CB 1.620 33.493 31.823 0.083 0.000 1.042 144 V HN 0.934 nan 8.190 nan 0.000 0.433 145 G N 0.242 109.042 108.800 -0.000 0.000 3.058 145 G HA2 0.671 4.630 3.960 -0.002 0.000 0.282 145 G HA3 0.671 4.630 3.960 -0.002 0.000 0.282 145 G C 0.621 175.509 174.900 -0.019 0.000 1.248 145 G CA -0.077 44.987 45.100 -0.059 0.000 0.822 145 G HN 1.434 nan 8.290 nan 0.000 0.579 146 A N -0.752 122.062 122.820 -0.009 0.000 2.067 146 A HA 0.217 4.536 4.320 -0.002 0.000 0.219 146 A C 2.426 180.017 177.584 0.011 0.000 1.158 146 A CA 2.235 54.280 52.037 0.014 0.000 0.661 146 A CB -0.885 18.134 19.000 0.032 0.000 0.801 146 A HN 1.319 nan 8.150 nan 0.000 0.452 147 G N 0.881 109.683 108.800 0.003 0.000 2.470 147 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.220 147 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.220 147 G C 1.392 176.286 174.900 -0.009 0.000 1.121 147 G CA 1.110 46.210 45.100 -0.000 0.000 0.766 147 G HN 0.892 nan 8.290 nan 0.000 0.553 148 I N -2.838 117.717 120.570 -0.025 0.000 3.251 148 I HA 0.235 4.403 4.170 -0.002 0.000 0.277 148 I C 1.792 177.881 176.117 -0.046 0.000 1.268 148 I CA 0.917 62.169 61.300 -0.081 0.000 1.449 148 I CB 0.388 38.278 38.000 -0.184 0.000 1.083 148 I HN -0.045 nan 8.210 nan 0.000 0.464 149 S N 0.497 116.220 115.700 0.038 0.000 2.526 149 S HA 0.015 4.484 4.470 -0.002 0.000 0.220 149 S C 1.829 176.455 174.600 0.043 0.000 1.017 149 S CA 0.709 58.978 58.200 0.115 0.000 0.930 149 S CB 0.100 63.372 63.200 0.121 0.000 0.856 149 S HN 0.684 nan 8.310 nan 0.000 0.497 150 T N 1.553 116.119 114.554 0.020 0.000 2.737 150 T HA -0.071 4.277 4.350 -0.002 0.000 0.269 150 T C -0.939 173.777 174.700 0.026 0.000 1.040 150 T CA 1.306 63.411 62.100 0.007 0.000 1.142 150 T CB -1.982 66.890 68.868 0.007 0.000 0.861 150 T HN 0.268 nan 8.240 nan 0.000 0.456 151 P HA 0.117 nan 4.420 nan 0.000 0.222 151 P C 1.459 178.815 177.300 0.093 0.000 1.147 151 P CA 0.713 63.852 63.100 0.066 0.000 0.790 151 P CB -0.179 31.563 31.700 0.071 0.000 0.780 152 S N -1.582 114.178 115.700 0.101 0.000 2.561 152 S HA 0.215 4.683 4.470 -0.002 0.000 0.225 152 S C 1.596 176.284 174.600 0.146 0.000 0.977 152 S CA 0.920 59.200 58.200 0.132 0.000 0.926 152 S CB -0.685 62.588 63.200 0.123 0.000 0.769 152 S HN 0.346 nan 8.310 nan 0.000 0.533 153 G N 1.315 110.156 108.800 0.068 0.000 2.144 153 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.218 153 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.218 153 G C 0.070 174.949 174.900 -0.036 0.000 0.988 153 G CA -0.478 44.683 45.100 0.101 0.000 0.659 153 G HN 0.474 nan 8.290 nan 0.000 0.522 154 I N 3.153 123.536 120.570 -0.313 0.000 2.587 154 I HA 0.163 4.332 4.170 -0.002 0.000 0.284 154 I C -1.134 174.898 176.117 -0.141 0.000 1.134 154 I CA -1.256 59.741 61.300 -0.505 0.000 1.410 154 I CB 0.601 38.315 38.000 -0.476 0.000 1.392 154 I HN 0.025 nan 8.210 nan 0.000 0.545 155 P HA 0.061 nan 4.420 nan 0.000 0.279 155 P C -0.763 176.581 177.300 0.073 0.000 1.239 155 P CA -0.370 62.759 63.100 0.049 0.000 0.789 155 P CB 0.928 32.698 31.700 0.116 0.000 0.933 156 D N 2.578 123.000 120.400 0.038 0.000 2.342 156 D HA -0.008 4.630 4.640 -0.002 0.000 0.260 156 D C 1.061 177.366 176.300 0.009 0.000 1.278 156 D CA -0.418 53.581 54.000 -0.002 0.000 0.910 156 D CB -0.191 40.565 40.800 -0.073 0.000 1.079 156 D HN 0.277 nan 8.370 nan 0.000 0.496 157 F N 3.470 123.472 119.950 0.088 0.000 2.408 157 F HA -0.066 4.460 4.527 -0.003 0.000 0.300 157 F C 1.709 177.624 175.800 0.192 0.000 1.090 157 F CA 0.540 58.609 58.000 0.115 0.000 1.427 157 F CB -0.442 38.587 39.000 0.048 0.000 1.070 157 F HN 0.339 nan 8.300 nan 0.000 0.549 158 R N 1.447 121.645 120.500 -0.503 0.000 2.480 158 R HA 0.297 4.636 4.340 -0.002 0.000 0.277 158 R C -0.798 175.457 176.300 -0.075 0.000 1.008 158 R CA 0.245 56.171 56.100 -0.290 0.000 1.090 158 R CB -0.409 29.551 30.300 -0.567 0.000 1.234 158 R HN 0.303 nan 8.270 nan 0.000 0.549 159 S N -0.010 115.642 115.700 -0.080 0.000 2.571 159 S HA 0.508 4.977 4.470 -0.002 0.000 0.284 159 S C -2.904 171.340 174.600 -0.593 0.000 1.128 159 S CA -1.868 56.173 58.200 -0.265 0.000 0.970 159 S CB 2.285 65.382 63.200 -0.170 0.000 1.039 159 S HN -0.046 nan 8.310 nan 0.000 0.485 160 P HA 0.394 nan 4.420 nan 0.000 0.266 160 P C 1.049 178.107 177.300 -0.403 0.000 1.195 160 P CA 0.992 63.455 63.100 -1.061 0.000 0.768 160 P CB 0.312 31.630 31.700 -0.637 0.000 0.838 161 G N 0.468 109.144 108.800 -0.206 0.000 2.175 161 G HA2 -0.105 3.853 3.960 -0.002 0.000 0.182 161 G HA3 -0.105 3.853 3.960 -0.002 0.000 0.182 161 G C 0.019 174.929 174.900 0.016 0.000 1.003 161 G CA 0.130 45.195 45.100 -0.059 0.000 0.666 161 G HN 0.816 nan 8.290 nan 0.000 0.506 162 S N -0.903 114.842 115.700 0.074 0.000 2.600 162 S HA 0.728 5.197 4.470 -0.002 0.000 0.300 162 S C 1.459 176.148 174.600 0.149 0.000 1.087 162 S CA 0.356 58.624 58.200 0.113 0.000 0.965 162 S CB 1.712 64.988 63.200 0.127 0.000 1.089 162 S HN 1.336 nan 8.310 nan 0.000 0.496 163 G N 0.515 109.388 108.800 0.122 0.000 2.442 163 G HA2 -0.153 3.805 3.960 -0.002 0.000 0.219 163 G HA3 -0.153 3.805 3.960 -0.002 0.000 0.219 163 G C 1.125 176.098 174.900 0.121 0.000 1.141 163 G CA 1.031 46.195 45.100 0.106 0.000 0.763 163 G HN 0.666 nan 8.290 nan 0.000 0.554 164 L N -0.572 120.741 121.223 0.149 0.000 2.027 164 L HA 0.021 4.360 4.340 -0.002 0.000 0.206 164 L C 2.495 179.472 176.870 0.179 0.000 1.074 164 L CA 1.844 56.777 54.840 0.154 0.000 0.745 164 L CB -0.906 41.260 42.059 0.179 0.000 0.898 164 L HN 0.328 nan 8.230 nan 0.000 0.433 165 Y N -0.013 120.347 120.300 0.100 0.000 2.114 165 Y HA -0.304 4.245 4.550 -0.002 0.000 0.282 165 Y C 2.623 178.563 175.900 0.068 0.000 1.165 165 Y CA 2.214 60.368 58.100 0.090 0.000 1.148 165 Y CB -0.493 38.002 38.460 0.058 0.000 0.972 165 Y HN 0.290 nan 8.280 nan 0.000 0.504 166 S N 0.572 116.377 115.700 0.175 0.000 2.368 166 S HA -0.199 4.269 4.470 -0.002 0.000 0.225 166 S C 1.670 176.253 174.600 -0.027 0.000 1.030 166 S CA 1.331 59.570 58.200 0.064 0.000 0.999 166 S CB -0.439 62.826 63.200 0.107 0.000 0.844 166 S HN 0.542 nan 8.310 nan 0.000 0.459 167 N N 1.437 120.144 118.700 0.012 0.000 2.289 167 N HA 0.049 4.788 4.740 -0.002 0.000 0.184 167 N C 1.415 176.922 175.510 -0.004 0.000 1.016 167 N CA 0.705 53.756 53.050 0.002 0.000 0.872 167 N CB -0.360 38.158 38.487 0.051 0.000 0.973 167 N HN 0.378 nan 8.380 nan 0.000 0.433 168 L N 0.621 121.842 121.223 -0.003 0.000 2.418 168 L HA 0.014 4.352 4.340 -0.002 0.000 0.218 168 L C 2.125 178.954 176.870 -0.067 0.000 1.125 168 L CA 0.318 55.197 54.840 0.065 0.000 0.835 168 L CB -0.142 41.935 42.059 0.030 0.000 0.953 168 L HN 0.041 nan 8.230 nan 0.000 0.454 169 Q N 0.733 120.402 119.800 -0.220 0.000 2.112 169 Q HA -0.281 4.058 4.340 -0.002 0.000 0.206 169 Q C 2.134 178.028 176.000 -0.178 0.000 0.987 169 Q CA 2.025 57.694 55.803 -0.223 0.000 0.858 169 Q CB -0.350 28.269 28.738 -0.199 0.000 0.905 169 Q HN 0.722 nan 8.270 nan 0.000 0.420 170 Q N -0.947 118.685 119.800 -0.279 0.000 2.297 170 Q HA -0.167 4.171 4.340 -0.002 0.000 0.208 170 Q C 0.885 176.663 176.000 -0.370 0.000 0.981 170 Q CA 1.479 57.061 55.803 -0.368 0.000 0.876 170 Q CB -0.365 28.055 28.738 -0.530 0.000 0.921 170 Q HN 0.409 nan 8.270 nan 0.000 0.446 171 Y N 0.726 121.021 120.300 -0.008 0.000 2.500 171 Y HA 0.119 4.668 4.550 -0.003 0.000 0.270 171 Y C -0.011 175.917 175.900 0.047 0.000 1.134 171 Y CA -0.260 57.864 58.100 0.040 0.000 1.293 171 Y CB 0.124 38.631 38.460 0.078 0.000 1.063 171 Y HN 0.159 nan 8.280 nan 0.000 0.534 172 D N 0.926 121.380 120.400 0.090 0.000 2.740 172 D HA -0.221 4.418 4.640 -0.002 0.000 0.231 172 D C -0.587 175.747 176.300 0.057 0.000 1.194 172 D CA 0.254 54.283 54.000 0.048 0.000 0.673 172 D CB -1.001 39.826 40.800 0.046 0.000 0.995 172 D HN 0.249 nan 8.370 nan 0.000 0.411 173 L N 0.430 121.656 121.223 0.006 0.000 2.514 173 L HA 0.094 4.433 4.340 -0.002 0.000 0.280 173 L C -0.258 176.506 176.870 -0.176 0.000 1.223 173 L CA -0.976 53.769 54.840 -0.159 0.000 0.864 173 L CB 0.145 42.033 42.059 -0.285 0.000 1.118 173 L HN 0.218 nan 8.230 nan 0.000 0.494 174 P HA -0.132 nan 4.420 nan 0.000 0.218 174 P C -0.768 176.491 177.300 -0.070 0.000 1.149 174 P CA 1.468 64.474 63.100 -0.158 0.000 0.817 174 P CB 0.105 31.697 31.700 -0.179 0.000 0.785 175 Y N -7.052 113.191 120.300 -0.096 0.000 2.662 175 Y HA 0.485 5.034 4.550 -0.003 0.000 0.334 175 Y C -2.557 173.297 175.900 -0.076 0.000 1.185 175 Y CA -2.438 55.621 58.100 -0.067 0.000 1.074 175 Y CB -0.557 37.866 38.460 -0.062 0.000 1.330 175 Y HN -0.418 nan 8.280 nan 0.000 0.458 176 P HA -0.066 nan 4.420 nan 0.000 0.217 176 P C 0.619 178.080 177.300 0.269 0.000 1.150 176 P CA 1.962 65.203 63.100 0.234 0.000 0.832 176 P CB 0.369 32.141 31.700 0.120 0.000 0.787 177 E N -0.287 120.107 120.200 0.324 0.000 2.333 177 E HA -0.076 4.272 4.350 -0.002 0.000 0.198 177 E C 2.002 178.698 176.600 0.160 0.000 1.007 177 E CA 0.987 57.585 56.400 0.330 0.000 0.845 177 E CB -1.006 28.797 29.700 0.171 0.000 0.766 177 E HN 0.173 nan 8.360 nan 0.000 0.507 178 A N 0.623 123.353 122.820 -0.149 0.000 2.070 178 A HA -0.156 4.162 4.320 -0.002 0.000 0.220 178 A C 2.137 179.454 177.584 -0.444 0.000 1.159 178 A CA 0.826 52.584 52.037 -0.466 0.000 0.656 178 A CB -0.578 17.672 19.000 -1.250 0.000 0.800 178 A HN 0.347 nan 8.150 nan 0.000 0.453 179 I N -1.768 118.494 120.570 -0.513 0.000 2.567 179 I HA -0.166 4.003 4.170 -0.002 0.000 0.257 179 I C 0.453 176.132 176.117 -0.731 0.000 1.184 179 I CA 1.027 61.967 61.300 -0.601 0.000 1.451 179 I CB 0.039 37.472 38.000 -0.946 0.000 1.089 179 I HN 0.311 nan 8.210 nan 0.000 0.441 180 F N 0.730 120.434 119.950 -0.410 0.000 2.772 180 F HA 0.369 4.895 4.527 -0.002 0.000 0.302 180 F C 0.312 175.686 175.800 -0.709 0.000 1.136 180 F CA -0.596 56.732 58.000 -1.120 0.000 1.322 180 F CB -0.195 38.322 39.000 -0.805 0.000 0.967 180 F HN -0.079 nan 8.300 nan 0.000 0.513 181 E N 0.407 120.567 120.200 -0.066 0.000 2.171 181 E HA 0.336 4.684 4.350 -0.002 0.000 0.271 181 E C 0.723 177.581 176.600 0.430 0.000 0.916 181 E CA -0.435 56.134 56.400 0.282 0.000 0.774 181 E CB 2.163 32.036 29.700 0.288 0.000 1.128 181 E HN 0.184 nan 8.360 nan 0.000 0.403 182 L N 3.600 125.108 121.223 0.475 0.000 2.046 182 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 182 L C -0.852 176.275 176.870 0.429 0.000 1.077 182 L CA 1.276 56.357 54.840 0.402 0.000 0.747 182 L CB -1.161 41.106 42.059 0.347 0.000 0.896 182 L HN 0.418 nan 8.230 nan 0.000 0.432 183 P HA -0.216 nan 4.420 nan 0.000 0.216 183 P C 1.606 179.099 177.300 0.322 0.000 1.153 183 P CA 1.394 64.704 63.100 0.349 0.000 0.848 183 P CB -0.054 31.799 31.700 0.255 0.000 0.787 184 F N -0.813 119.256 119.950 0.198 0.000 2.134 184 F HA -0.188 4.338 4.527 -0.002 0.000 0.299 184 F C 2.161 178.062 175.800 0.169 0.000 1.097 184 F CA 1.262 59.356 58.000 0.156 0.000 1.264 184 F CB -0.846 38.187 39.000 0.055 0.000 1.001 184 F HN -0.209 nan 8.300 nan 0.000 0.479 185 F N -0.044 119.983 119.950 0.129 0.000 2.091 185 F HA -0.267 4.258 4.527 -0.002 0.000 0.299 185 F C 1.860 177.525 175.800 -0.225 0.000 1.103 185 F CA 1.844 59.795 58.000 -0.081 0.000 1.228 185 F CB -0.827 38.068 39.000 -0.176 0.000 0.984 185 F HN -0.042 nan 8.300 nan 0.000 0.477 186 F N -0.628 119.378 119.950 0.094 0.000 2.259 186 F HA -0.067 4.459 4.527 -0.002 0.000 0.298 186 F C 2.535 178.261 175.800 -0.124 0.000 1.088 186 F CA 1.585 59.561 58.000 -0.039 0.000 1.358 186 F CB -1.275 37.781 39.000 0.094 0.000 1.040 186 F HN 0.156 nan 8.300 nan 0.000 0.505 187 H N -0.383 118.646 119.070 -0.068 0.000 2.357 187 H HA -0.046 4.508 4.556 -0.003 0.000 0.301 187 H C 0.247 175.387 175.328 -0.313 0.000 1.082 187 H CA 1.630 57.566 56.048 -0.187 0.000 1.342 187 H CB 0.119 29.730 29.762 -0.251 0.000 1.389 187 H HN 0.076 nan 8.280 nan 0.000 0.511 188 N N -0.916 117.424 118.700 -0.601 0.000 2.747 188 N HA 0.129 4.867 4.740 -0.002 0.000 0.262 188 N C -2.619 172.605 175.510 -0.476 0.000 1.261 188 N CA -1.621 51.079 53.050 -0.585 0.000 0.809 188 N CB 1.307 39.405 38.487 -0.647 0.000 1.450 188 N HN -0.008 nan 8.380 nan 0.000 0.560 189 P HA 0.041 nan 4.420 nan 0.000 0.241 189 P C 0.721 178.017 177.300 -0.007 0.000 1.191 189 P CA 0.608 63.428 63.100 -0.467 0.000 0.771 189 P CB 0.482 31.825 31.700 -0.596 0.000 0.929 190 K N 0.131 120.447 120.400 -0.140 0.000 2.063 190 K HA -0.107 4.211 4.320 -0.002 0.000 0.208 190 K C -0.553 175.852 176.600 -0.326 0.000 1.048 190 K CA 1.793 57.988 56.287 -0.154 0.000 0.928 190 K CB -1.739 30.664 32.500 -0.161 0.000 0.713 190 K HN 0.243 nan 8.250 nan 0.000 0.442 191 P HA -0.185 nan 4.420 nan 0.000 0.215 191 P C 1.204 178.423 177.300 -0.134 0.000 1.157 191 P CA 1.061 63.919 63.100 -0.404 0.000 0.868 191 P CB -0.034 31.537 31.700 -0.216 0.000 0.788 192 F N -0.676 119.197 119.950 -0.129 0.000 2.126 192 F HA -0.192 4.334 4.527 -0.003 0.000 0.299 192 F C 1.885 177.610 175.800 -0.124 0.000 1.096 192 F CA 1.535 59.459 58.000 -0.126 0.000 1.255 192 F CB -0.855 38.188 39.000 0.071 0.000 0.997 192 F HN -0.230 nan 8.300 nan 0.000 0.479 193 F N 0.407 120.419 119.950 0.104 0.000 2.365 193 F HA -0.109 4.417 4.527 -0.002 0.000 0.300 193 F C 2.460 178.181 175.800 -0.131 0.000 1.090 193 F CA 1.521 59.512 58.000 -0.015 0.000 1.408 193 F CB -1.305 37.748 39.000 0.089 0.000 1.060 193 F HN -0.103 nan 8.300 nan 0.000 0.534 194 T N 0.501 115.073 114.554 0.030 0.000 2.746 194 T HA -0.202 4.147 4.350 -0.002 0.000 0.267 194 T C 2.061 176.712 174.700 -0.082 0.000 1.039 194 T CA 1.371 63.477 62.100 0.010 0.000 1.142 194 T CB -0.555 68.363 68.868 0.083 0.000 0.866 194 T HN 0.168 nan 8.240 nan 0.000 0.444 195 L N 1.445 122.545 121.223 -0.206 0.000 2.017 195 L HA 0.086 4.424 4.340 -0.002 0.000 0.208 195 L C 2.625 179.324 176.870 -0.285 0.000 1.073 195 L CA 1.917 56.606 54.840 -0.252 0.000 0.745 195 L CB -0.993 40.822 42.059 -0.406 0.000 0.894 195 L HN 0.214 nan 8.230 nan 0.000 0.432 196 A N -0.430 122.122 122.820 -0.447 0.000 1.908 196 A HA -0.302 4.016 4.320 -0.002 0.000 0.218 196 A C 2.477 179.867 177.584 -0.323 0.000 1.181 196 A CA 2.169 53.911 52.037 -0.492 0.000 0.627 196 A CB -0.709 18.154 19.000 -0.227 0.000 0.818 196 A HN 0.544 nan 8.150 nan 0.000 0.445 197 K N -0.549 119.741 120.400 -0.183 0.000 2.097 197 K HA -0.214 4.105 4.320 -0.002 0.000 0.206 197 K C 2.019 178.577 176.600 -0.071 0.000 1.049 197 K CA 1.719 57.922 56.287 -0.141 0.000 0.933 197 K CB -0.113 32.338 32.500 -0.082 0.000 0.717 197 K HN 0.422 nan 8.250 nan 0.000 0.442 198 E N 0.792 120.965 120.200 -0.045 0.000 2.072 198 E HA -0.116 4.233 4.350 -0.002 0.000 0.191 198 E C 1.628 178.300 176.600 0.119 0.000 0.985 198 E CA 1.257 57.690 56.400 0.054 0.000 0.801 198 E CB -0.011 29.745 29.700 0.094 0.000 0.750 198 E HN 0.366 nan 8.360 nan 0.000 0.452 199 L N -0.141 121.071 121.223 -0.018 0.000 2.567 199 L HA 0.128 4.466 4.340 -0.002 0.000 0.225 199 L C 0.219 177.008 176.870 -0.135 0.000 1.119 199 L CA -0.427 54.402 54.840 -0.018 0.000 0.871 199 L CB -0.088 41.939 42.059 -0.054 0.000 1.036 199 L HN 0.119 nan 8.230 nan 0.000 0.459 200 Y N 2.043 122.125 120.300 -0.363 0.000 2.683 200 Y HA 0.020 4.569 4.550 -0.002 0.000 0.340 200 Y C -1.624 174.227 175.900 -0.082 0.000 1.245 200 Y CA -2.117 55.813 58.100 -0.284 0.000 1.485 200 Y CB -0.031 38.305 38.460 -0.208 0.000 1.328 200 Y HN -0.082 nan 8.280 nan 0.000 0.603 201 P HA 0.083 nan 4.420 nan 0.000 0.264 201 P C 0.431 177.737 177.300 0.011 0.000 1.179 201 P CA 1.979 65.048 63.100 -0.051 0.000 0.763 201 P CB 0.406 32.048 31.700 -0.097 0.000 0.806 202 G N 2.293 111.099 108.800 0.010 0.000 2.232 202 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.226 202 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.226 202 G C 1.294 176.170 174.900 -0.040 0.000 0.996 202 G CA 0.337 45.437 45.100 -0.001 0.000 0.626 202 G HN 0.539 nan 8.290 nan 0.000 0.509 203 N N -0.446 118.216 118.700 -0.064 0.000 2.290 203 N HA 0.188 4.926 4.740 -0.002 0.000 0.179 203 N C 0.280 175.533 175.510 -0.428 0.000 1.016 203 N CA 0.829 53.729 53.050 -0.250 0.000 0.871 203 N CB 0.009 38.329 38.487 -0.278 0.000 0.987 203 N HN 0.490 nan 8.380 nan 0.000 0.431 204 Y N -0.091 120.213 120.300 0.006 0.000 2.562 204 Y HA 0.497 5.045 4.550 -0.003 0.000 0.343 204 Y C 0.081 175.977 175.900 -0.006 0.000 1.025 204 Y CA -0.807 57.298 58.100 0.008 0.000 1.082 204 Y CB 1.676 40.143 38.460 0.011 0.000 1.264 204 Y HN -0.345 nan 8.280 nan 0.000 0.478 205 K N 2.136 122.643 120.400 0.179 0.000 2.267 205 K HA 0.520 4.838 4.320 -0.002 0.000 0.246 205 K C -2.783 173.841 176.600 0.040 0.000 0.954 205 K CA -2.116 54.229 56.287 0.096 0.000 0.824 205 K CB 1.726 34.299 32.500 0.121 0.000 1.167 205 K HN 0.270 nan 8.250 nan 0.000 0.431 206 P HA 0.007 nan 4.420 nan 0.000 0.272 206 P C -1.089 176.283 177.300 0.119 0.000 1.230 206 P CA -0.297 62.635 63.100 -0.280 0.000 0.788 206 P CB 0.487 31.807 31.700 -0.634 0.000 0.949 207 N N -0.505 118.404 118.700 0.348 0.000 2.906 207 N HA 0.165 4.904 4.740 -0.002 0.000 0.327 207 N C 0.751 176.482 175.510 0.370 0.000 1.344 207 N CA -0.654 52.600 53.050 0.340 0.000 0.823 207 N CB 0.282 38.921 38.487 0.253 0.000 1.351 207 N HN -0.071 nan 8.380 nan 0.000 0.604 208 V N 0.441 120.537 119.914 0.304 0.000 2.380 208 V HA -0.279 3.840 4.120 -0.002 0.000 0.251 208 V C 2.825 179.067 176.094 0.246 0.000 1.063 208 V CA 2.800 65.276 62.300 0.293 0.000 1.055 208 V CB -1.349 30.585 31.823 0.186 0.000 0.657 208 V HN 0.940 nan 8.190 nan 0.000 0.455 209 T N -2.526 112.100 114.554 0.119 0.000 2.821 209 T HA -0.235 4.113 4.350 -0.002 0.000 0.267 209 T C 1.768 176.487 174.700 0.031 0.000 1.046 209 T CA 1.545 63.680 62.100 0.059 0.000 1.139 209 T CB -0.550 68.266 68.868 -0.088 0.000 0.871 209 T HN 0.609 nan 8.240 nan 0.000 0.454 210 H N -0.068 119.020 119.070 0.031 0.000 2.353 210 H HA -0.021 4.534 4.556 -0.002 0.000 0.300 210 H C 2.061 177.314 175.328 -0.126 0.000 1.090 210 H CA 1.734 57.711 56.048 -0.119 0.000 1.327 210 H CB -0.435 29.135 29.762 -0.321 0.000 1.383 210 H HN 0.459 nan 8.280 nan 0.000 0.508 211 Y N -0.015 120.433 120.300 0.247 0.000 2.373 211 Y HA -0.141 4.407 4.550 -0.004 0.000 0.293 211 Y C 2.520 178.542 175.900 0.202 0.000 1.129 211 Y CA 0.427 58.637 58.100 0.182 0.000 1.226 211 Y CB -0.628 37.926 38.460 0.157 0.000 1.000 211 Y HN 0.074 nan 8.280 nan 0.000 0.549 212 F N 0.497 120.596 119.950 0.248 0.000 2.095 212 F HA -0.244 4.280 4.527 -0.004 0.000 0.298 212 F C 1.746 177.680 175.800 0.224 0.000 1.104 212 F CA 1.597 59.741 58.000 0.239 0.000 1.232 212 F CB -0.741 38.362 39.000 0.172 0.000 0.987 212 F HN -0.048 nan 8.300 nan 0.000 0.475 213 L N -0.008 121.138 121.223 -0.129 0.000 2.083 213 L HA -0.179 4.159 4.340 -0.002 0.000 0.209 213 L C 2.614 179.429 176.870 -0.092 0.000 1.083 213 L CA 1.492 56.193 54.840 -0.231 0.000 0.752 213 L CB -0.750 41.268 42.059 -0.068 0.000 0.899 213 L HN 0.129 nan 8.230 nan 0.000 0.433 214 R N 0.842 121.351 120.500 0.015 0.000 2.081 214 R HA -0.183 4.155 4.340 -0.002 0.000 0.235 214 R C 2.092 178.428 176.300 0.060 0.000 1.131 214 R CA 1.586 57.730 56.100 0.073 0.000 0.960 214 R CB -0.815 29.582 30.300 0.162 0.000 0.856 214 R HN 0.175 nan 8.270 nan 0.000 0.436 215 L N 0.222 121.459 121.223 0.023 0.000 2.046 215 L HA -0.024 4.315 4.340 -0.002 0.000 0.208 215 L C 2.086 178.791 176.870 -0.276 0.000 1.077 215 L CA 1.602 56.373 54.840 -0.116 0.000 0.747 215 L CB -0.563 41.457 42.059 -0.064 0.000 0.896 215 L HN 0.330 nan 8.230 nan 0.000 0.432 216 L N -1.098 120.008 121.223 -0.195 0.000 2.012 216 L HA -0.316 4.022 4.340 -0.002 0.000 0.210 216 L C 2.634 179.451 176.870 -0.088 0.000 1.073 216 L CA 1.914 56.683 54.840 -0.118 0.000 0.748 216 L CB -0.610 41.334 42.059 -0.193 0.000 0.891 216 L HN 0.509 nan 8.230 nan 0.000 0.431 217 H N -0.094 118.901 119.070 -0.125 0.000 2.321 217 H HA -0.206 4.348 4.556 -0.002 0.000 0.300 217 H C 1.788 177.058 175.328 -0.096 0.000 1.087 217 H CA 2.138 58.132 56.048 -0.089 0.000 1.319 217 H CB -0.014 29.708 29.762 -0.067 0.000 1.379 217 H HN 0.245 nan 8.280 nan 0.000 0.501 218 D N 0.191 120.457 120.400 -0.223 0.000 2.218 218 D HA -0.085 4.553 4.640 -0.002 0.000 0.204 218 D C 1.348 177.476 176.300 -0.287 0.000 0.976 218 D CA 1.039 54.884 54.000 -0.259 0.000 0.853 218 D CB -0.077 40.650 40.800 -0.122 0.000 0.939 218 D HN 0.472 nan 8.370 nan 0.000 0.481 219 K N -0.566 119.654 120.400 -0.300 0.000 2.417 219 K HA 0.225 4.544 4.320 -0.002 0.000 0.196 219 K C 0.915 177.411 176.600 -0.174 0.000 1.023 219 K CA 0.335 56.461 56.287 -0.269 0.000 1.122 219 K CB 0.749 33.009 32.500 -0.399 0.000 0.850 219 K HN 0.089 nan 8.250 nan 0.000 0.521 220 G N 1.308 109.986 108.800 -0.204 0.000 2.137 220 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.237 220 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.237 220 G C 0.502 175.355 174.900 -0.078 0.000 1.002 220 G CA -0.033 44.977 45.100 -0.150 0.000 0.702 220 G HN 0.292 nan 8.290 nan 0.000 0.515 221 L N -1.055 120.137 121.223 -0.052 0.000 2.556 221 L HA 0.413 4.751 4.340 -0.002 0.000 0.226 221 L C 1.197 178.069 176.870 0.003 0.000 1.089 221 L CA -0.208 54.636 54.840 0.006 0.000 0.864 221 L CB 0.280 42.387 42.059 0.080 0.000 1.067 221 L HN 0.261 nan 8.230 nan 0.000 0.477 222 L N 0.639 121.862 121.223 0.000 0.000 2.283 222 L HA 0.094 4.432 4.340 -0.002 0.000 0.287 222 L C 0.686 177.570 176.870 0.024 0.000 1.073 222 L CA 0.262 55.117 54.840 0.025 0.000 0.822 222 L CB 1.063 43.169 42.059 0.077 0.000 1.186 222 L HN -0.040 nan 8.230 nan 0.000 0.436 223 L N 4.350 125.574 121.223 0.001 0.000 2.068 223 L HA 0.239 4.578 4.340 -0.002 0.000 0.204 223 L C 0.582 177.457 176.870 0.008 0.000 1.076 223 L CA 1.150 55.988 54.840 -0.003 0.000 0.753 223 L CB -0.170 41.872 42.059 -0.029 0.000 0.910 223 L HN 0.801 nan 8.230 nan 0.000 0.439 224 R N -1.314 119.192 120.500 0.011 0.000 2.664 224 R HA 0.477 4.815 4.340 -0.002 0.000 0.260 224 R C -2.080 174.237 176.300 0.029 0.000 1.062 224 R CA -0.380 55.718 56.100 -0.004 0.000 0.902 224 R CB 0.829 31.145 30.300 0.026 0.000 1.258 224 R HN 0.107 nan 8.270 nan 0.000 0.465 225 L N 4.222 125.422 121.223 -0.039 0.000 2.319 225 L HA 0.569 4.908 4.340 -0.002 0.000 0.281 225 L C -1.361 175.502 176.870 -0.012 0.000 1.005 225 L CA -0.692 54.172 54.840 0.040 0.000 0.828 225 L CB 0.807 42.872 42.059 0.011 0.000 1.227 225 L HN 0.728 nan 8.230 nan 0.000 0.415 226 Y N 3.318 123.710 120.300 0.154 0.000 2.335 226 Y HA 0.377 4.925 4.550 -0.003 0.000 0.339 226 Y C 0.549 176.681 175.900 0.386 0.000 0.987 226 Y CA -0.114 58.154 58.100 0.279 0.000 1.140 226 Y CB 1.973 40.577 38.460 0.239 0.000 1.173 226 Y HN 0.465 nan 8.280 nan 0.000 0.486 227 T N 2.678 117.440 114.554 0.346 0.000 2.863 227 T HA 0.234 4.582 4.350 -0.002 0.000 0.285 227 T C 0.380 174.952 174.700 -0.213 0.000 1.009 227 T CA -0.536 61.633 62.100 0.114 0.000 0.989 227 T CB 1.328 70.223 68.868 0.044 0.000 1.004 227 T HN 0.801 nan 8.240 nan 0.000 0.455 228 Q N 1.938 121.390 119.800 -0.579 0.000 2.392 228 Q HA 0.171 4.510 4.340 -0.002 0.000 0.203 228 Q C 0.091 175.902 176.000 -0.315 0.000 0.917 228 Q CA -0.032 55.257 55.803 -0.855 0.000 0.939 228 Q CB 0.284 28.468 28.738 -0.923 0.000 1.063 228 Q HN 0.504 nan 8.270 nan 0.000 0.516 229 N N 1.120 119.720 118.700 -0.167 0.000 2.525 229 N HA 0.101 4.840 4.740 -0.002 0.000 0.271 229 N C 0.513 176.002 175.510 -0.035 0.000 1.194 229 N CA 0.125 53.145 53.050 -0.050 0.000 0.964 229 N CB 0.825 39.318 38.487 0.011 0.000 1.126 229 N HN 0.211 nan 8.380 nan 0.000 0.452 230 I N -2.217 118.357 120.570 0.008 0.000 3.927 230 I HA 0.258 4.426 4.170 -0.002 0.000 0.332 230 I C 0.219 176.438 176.117 0.170 0.000 1.485 230 I CA -0.344 60.965 61.300 0.016 0.000 1.131 230 I CB 0.028 37.980 38.000 -0.080 0.000 1.092 230 I HN 0.196 nan 8.210 nan 0.000 0.410 231 D N 1.145 121.621 120.400 0.126 0.000 2.355 231 D HA 0.079 4.718 4.640 -0.002 0.000 0.218 231 D C 1.764 178.114 176.300 0.082 0.000 1.004 231 D CA 0.755 54.831 54.000 0.126 0.000 0.880 231 D CB -0.149 40.681 40.800 0.050 0.000 0.911 231 D HN 0.428 nan 8.370 nan 0.000 0.528 232 G N 0.395 109.225 108.800 0.051 0.000 2.168 232 G HA2 -0.331 3.627 3.960 -0.002 0.000 0.257 232 G HA3 -0.331 3.627 3.960 -0.002 0.000 0.257 232 G C 0.871 175.739 174.900 -0.053 0.000 0.997 232 G CA 0.627 45.733 45.100 0.009 0.000 0.708 232 G HN 0.442 nan 8.290 nan 0.000 0.520 233 L N -0.867 120.292 121.223 -0.107 0.000 2.313 233 L HA 0.081 4.419 4.340 -0.002 0.000 0.214 233 L C 2.655 179.354 176.870 -0.285 0.000 1.119 233 L CA 1.406 56.066 54.840 -0.300 0.000 0.809 233 L CB -0.243 41.437 42.059 -0.632 0.000 0.933 233 L HN 0.267 nan 8.230 nan 0.000 0.449 234 E N 0.631 120.778 120.200 -0.089 0.000 2.051 234 E HA -0.223 4.126 4.350 -0.002 0.000 0.192 234 E C 2.167 178.723 176.600 -0.074 0.000 0.991 234 E CA 1.344 57.732 56.400 -0.020 0.000 0.799 234 E CB -0.194 29.520 29.700 0.024 0.000 0.748 234 E HN 0.457 nan 8.360 nan 0.000 0.449 235 R N 0.630 121.089 120.500 -0.068 0.000 2.092 235 R HA -0.043 4.296 4.340 -0.002 0.000 0.231 235 R C 2.032 178.294 176.300 -0.064 0.000 1.119 235 R CA 1.322 57.382 56.100 -0.066 0.000 0.970 235 R CB -0.778 29.491 30.300 -0.051 0.000 0.864 235 R HN 0.028 nan 8.270 nan 0.000 0.440 236 V N 2.208 122.076 119.914 -0.077 0.000 2.490 236 V HA -0.224 3.894 4.120 -0.002 0.000 0.250 236 V C 2.540 178.605 176.094 -0.048 0.000 1.061 236 V CA 2.083 64.347 62.300 -0.059 0.000 1.064 236 V CB -0.251 31.533 31.823 -0.066 0.000 0.670 236 V HN 0.661 nan 8.190 nan 0.000 0.461 237 S N -0.009 115.613 115.700 -0.129 0.000 2.555 237 S HA 0.146 4.614 4.470 -0.002 0.000 0.230 237 S C 1.593 176.216 174.600 0.038 0.000 0.978 237 S CA 0.943 59.059 58.200 -0.138 0.000 0.934 237 S CB 0.228 63.198 63.200 -0.384 0.000 0.766 237 S HN 1.230 nan 8.310 nan 0.000 0.533 238 G N 0.528 109.324 108.800 -0.007 0.000 2.144 238 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.218 238 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.218 238 G C -0.084 174.769 174.900 -0.080 0.000 0.988 238 G CA -0.115 44.983 45.100 -0.003 0.000 0.659 238 G HN 0.564 nan 8.290 nan 0.000 0.522 239 I N 2.326 122.818 120.570 -0.130 0.000 2.471 239 I HA 0.246 4.415 4.170 -0.002 0.000 0.286 239 I C -1.555 174.408 176.117 -0.256 0.000 1.079 239 I CA -1.972 59.160 61.300 -0.279 0.000 1.398 239 I CB 0.857 38.728 38.000 -0.215 0.000 1.403 239 I HN -0.118 nan 8.210 nan 0.000 0.530 240 P HA -0.077 nan 4.420 nan 0.000 0.265 240 P C 0.413 177.631 177.300 -0.137 0.000 1.187 240 P CA 0.120 63.106 63.100 -0.190 0.000 0.766 240 P CB 0.754 32.349 31.700 -0.175 0.000 0.820 241 A N 3.256 126.025 122.820 -0.086 0.000 1.948 241 A HA -0.221 4.098 4.320 -0.002 0.000 0.220 241 A C 2.157 179.699 177.584 -0.069 0.000 1.177 241 A CA 2.312 54.307 52.037 -0.069 0.000 0.636 241 A CB -1.604 17.368 19.000 -0.046 0.000 0.815 241 A HN 0.621 nan 8.150 nan 0.000 0.449 242 S N -0.750 114.915 115.700 -0.059 0.000 2.419 242 S HA -0.095 4.374 4.470 -0.002 0.000 0.233 242 S C 1.535 176.101 174.600 -0.057 0.000 1.016 242 S CA 1.287 59.460 58.200 -0.046 0.000 0.974 242 S CB -0.145 63.041 63.200 -0.023 0.000 0.786 242 S HN 0.436 nan 8.310 nan 0.000 0.492 243 K N 0.822 121.176 120.400 -0.078 0.000 2.444 243 K HA 0.382 4.700 4.320 -0.002 0.000 0.193 243 K C 0.158 176.688 176.600 -0.116 0.000 1.024 243 K CA 0.068 56.309 56.287 -0.077 0.000 1.077 243 K CB -0.160 32.293 32.500 -0.079 0.000 0.833 243 K HN 0.472 nan 8.250 nan 0.000 0.517 244 L N 0.842 121.989 121.223 -0.126 0.000 2.334 244 L HA 0.379 4.718 4.340 -0.002 0.000 0.276 244 L C -0.416 176.346 176.870 -0.180 0.000 1.014 244 L CA -1.012 53.743 54.840 -0.141 0.000 0.815 244 L CB 2.207 44.208 42.059 -0.096 0.000 1.268 244 L HN -0.372 nan 8.230 nan 0.000 0.428 245 V N 2.150 121.908 119.914 -0.259 0.000 2.304 245 V HA 0.185 4.303 4.120 -0.002 0.000 0.278 245 V C -0.163 175.910 176.094 -0.035 0.000 1.018 245 V CA -0.597 61.581 62.300 -0.203 0.000 0.814 245 V CB 1.287 32.836 31.823 -0.458 0.000 1.021 245 V HN 0.714 nan 8.190 nan 0.000 0.440 246 E N 3.463 123.658 120.200 -0.009 0.000 1.802 246 E HA 0.317 4.665 4.350 -0.002 0.000 0.265 246 E C 1.202 177.816 176.600 0.023 0.000 1.168 246 E CA 0.011 56.410 56.400 -0.002 0.000 1.033 246 E CB 1.017 30.699 29.700 -0.029 0.000 1.095 246 E HN 0.825 nan 8.360 nan 0.000 0.436 247 A N 2.272 125.129 122.820 0.062 0.000 2.067 247 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 247 A C 1.154 178.733 177.584 -0.008 0.000 1.158 247 A CA 1.053 53.146 52.037 0.093 0.000 0.661 247 A CB -0.247 18.925 19.000 0.286 0.000 0.801 247 A HN 0.633 nan 8.150 nan 0.000 0.452 248 H N -1.514 117.475 119.070 -0.135 0.000 2.505 248 H HA 0.410 4.965 4.556 -0.002 0.000 0.286 248 H C 1.127 176.307 175.328 -0.246 0.000 1.072 248 H CA -0.305 55.596 56.048 -0.244 0.000 1.141 248 H CB 0.299 29.857 29.762 -0.340 0.000 1.550 248 H HN 0.688 nan 8.280 nan 0.000 0.547 249 G N 0.530 109.287 108.800 -0.071 0.000 2.582 249 G HA2 -0.167 3.791 3.960 -0.002 0.000 0.222 249 G HA3 -0.167 3.791 3.960 -0.002 0.000 0.222 249 G C -0.591 174.210 174.900 -0.164 0.000 1.311 249 G CA -0.302 44.723 45.100 -0.125 0.000 0.915 249 G HN 0.343 nan 8.290 nan 0.000 0.528 250 T N -1.636 112.788 114.554 -0.217 0.000 2.942 250 T HA 0.584 4.933 4.350 -0.002 0.000 0.327 250 T C -0.007 174.532 174.700 -0.269 0.000 1.360 250 T CA 0.090 62.072 62.100 -0.196 0.000 1.055 250 T CB 0.998 69.818 68.868 -0.080 0.000 1.261 250 T HN 0.913 nan 8.240 nan 0.000 0.485 251 F N 2.296 122.229 119.950 -0.029 0.000 2.811 251 F HA 0.333 4.858 4.527 -0.003 0.000 0.301 251 F C 2.359 178.072 175.800 -0.145 0.000 1.151 251 F CA 0.357 58.315 58.000 -0.071 0.000 1.412 251 F CB -0.180 38.683 39.000 -0.228 0.000 1.113 251 F HN 0.737 nan 8.300 nan 0.000 0.579 252 A N -0.512 122.326 122.820 0.030 0.000 2.121 252 A HA 0.073 4.392 4.320 -0.002 0.000 0.218 252 A C 1.152 178.771 177.584 0.058 0.000 1.154 252 A CA 1.104 53.147 52.037 0.011 0.000 0.679 252 A CB -0.545 18.454 19.000 -0.001 0.000 0.795 252 A HN 0.286 nan 8.150 nan 0.000 0.458 253 S N -3.173 112.575 115.700 0.080 0.000 2.638 253 S HA 0.843 5.311 4.470 -0.002 0.000 0.274 253 S C -0.619 174.074 174.600 0.154 0.000 1.157 253 S CA -0.167 58.101 58.200 0.114 0.000 0.826 253 S CB 1.543 64.781 63.200 0.064 0.000 1.139 253 S HN 1.467 nan 8.310 nan 0.000 0.474 254 A N 0.339 123.279 122.820 0.201 0.000 2.594 254 A HA 0.913 5.232 4.320 -0.002 0.000 0.291 254 A C -0.913 176.824 177.584 0.255 0.000 1.105 254 A CA -0.830 51.349 52.037 0.236 0.000 0.694 254 A CB 1.551 20.745 19.000 0.324 0.000 1.291 254 A HN 0.946 nan 8.150 nan 0.000 0.410 255 T N 0.432 115.119 114.554 0.223 0.000 2.971 255 T HA 0.358 4.707 4.350 -0.002 0.000 0.304 255 T C -0.515 174.330 174.700 0.241 0.000 1.038 255 T CA -0.273 61.940 62.100 0.189 0.000 1.007 255 T CB 1.057 69.959 68.868 0.056 0.000 1.055 255 T HN 1.150 nan 8.240 nan 0.000 0.451 256 C N 4.166 123.662 119.300 0.327 0.000 2.590 256 C HA 0.170 4.629 4.460 -0.002 0.000 0.411 256 C C 2.375 177.472 174.990 0.178 0.000 1.420 256 C CA 0.731 59.918 59.018 0.282 0.000 1.643 256 C CB -0.968 26.958 27.740 0.310 0.000 2.528 256 C HN 1.088 nan 8.230 nan 0.000 0.606 257 T N 2.777 117.450 114.554 0.199 0.000 3.007 257 T HA -0.081 4.268 4.350 -0.002 0.000 0.270 257 T C 1.273 176.051 174.700 0.130 0.000 1.107 257 T CA 1.697 63.922 62.100 0.210 0.000 1.118 257 T CB -0.141 68.987 68.868 0.433 0.000 0.889 257 T HN 0.616 nan 8.240 nan 0.000 0.506 258 V N 1.072 121.051 119.914 0.108 0.000 2.599 258 V HA 0.043 4.162 4.120 -0.002 0.000 0.237 258 V C 3.006 179.128 176.094 0.047 0.000 1.081 258 V CA 0.891 63.223 62.300 0.053 0.000 1.107 258 V CB -0.143 31.707 31.823 0.046 0.000 0.808 258 V HN 0.824 nan 8.190 nan 0.000 0.486 259 C N -0.564 118.776 119.300 0.068 0.000 2.799 259 C HA 0.221 4.680 4.460 -0.002 0.000 0.267 259 C C 1.324 176.335 174.990 0.035 0.000 1.257 259 C CA -0.281 58.766 59.018 0.048 0.000 1.702 259 C CB -0.264 27.510 27.740 0.056 0.000 1.934 259 C HN 0.658 nan 8.230 nan 0.000 0.594 260 Q N -0.337 119.493 119.800 0.050 0.000 2.374 260 Q HA -0.199 4.139 4.340 -0.002 0.000 0.218 260 Q C -0.007 175.980 176.000 -0.021 0.000 0.691 260 Q CA 1.232 57.049 55.803 0.023 0.000 1.340 260 Q CB -1.877 26.863 28.738 0.003 0.000 1.498 260 Q HN 0.828 nan 8.270 nan 0.000 0.739 261 R N 2.072 122.548 120.500 -0.039 0.000 2.522 261 R HA 0.122 4.460 4.340 -0.002 0.000 0.284 261 R C -1.915 174.147 176.300 -0.396 0.000 1.032 261 R CA -0.674 55.284 56.100 -0.237 0.000 1.049 261 R CB 0.285 30.405 30.300 -0.301 0.000 0.956 261 R HN 0.038 nan 8.270 nan 0.000 0.422 262 P HA 0.246 nan 4.420 nan 0.000 0.284 262 P C -1.064 175.860 177.300 -0.626 0.000 1.258 262 P CA -0.176 62.732 63.100 -0.320 0.000 0.824 262 P CB 0.840 32.442 31.700 -0.164 0.000 1.038 263 F N 0.821 120.802 119.950 0.051 0.000 2.578 263 F HA 0.422 4.948 4.527 -0.003 0.000 0.311 263 F C -2.175 173.667 175.800 0.070 0.000 1.094 263 F CA -2.557 55.480 58.000 0.061 0.000 0.923 263 F CB 1.602 40.648 39.000 0.078 0.000 1.230 263 F HN 0.095 nan 8.300 nan 0.000 0.450 264 P HA 0.104 nan 4.420 nan 0.000 0.268 264 P C 0.834 178.265 177.300 0.219 0.000 1.205 264 P CA 0.226 63.432 63.100 0.177 0.000 0.771 264 P CB 0.816 32.598 31.700 0.136 0.000 0.858 265 G N 2.182 111.096 108.800 0.190 0.000 2.507 265 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.221 265 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.221 265 G C 1.390 176.471 174.900 0.301 0.000 1.119 265 G CA 0.730 45.981 45.100 0.251 0.000 0.751 265 G HN 0.503 nan 8.290 nan 0.000 0.574 266 E N 0.715 121.037 120.200 0.203 0.000 2.204 266 E HA -0.076 4.272 4.350 -0.002 0.000 0.195 266 E C 1.811 178.504 176.600 0.155 0.000 0.990 266 E CA 1.097 57.608 56.400 0.184 0.000 0.821 266 E CB -0.225 29.547 29.700 0.120 0.000 0.750 266 E HN 0.327 nan 8.360 nan 0.000 0.477 267 D N -0.543 119.949 120.400 0.152 0.000 2.264 267 D HA -0.102 4.536 4.640 -0.002 0.000 0.208 267 D C 1.564 177.879 176.300 0.026 0.000 0.966 267 D CA 1.249 55.307 54.000 0.096 0.000 0.864 267 D CB -0.039 40.846 40.800 0.142 0.000 0.933 267 D HN 0.564 nan 8.370 nan 0.000 0.499 268 I N -2.861 117.751 120.570 0.069 0.000 4.018 268 I HA 0.299 4.467 4.170 -0.002 0.000 0.337 268 I C 1.836 177.929 176.117 -0.040 0.000 1.327 268 I CA -0.387 60.909 61.300 -0.007 0.000 1.100 268 I CB 0.286 38.301 38.000 0.025 0.000 1.025 268 I HN -0.238 nan 8.210 nan 0.000 0.396 269 R N 2.191 122.713 120.500 0.035 0.000 2.081 269 R HA -0.117 4.222 4.340 -0.002 0.000 0.235 269 R C 2.322 178.554 176.300 -0.114 0.000 1.131 269 R CA 1.891 57.965 56.100 -0.044 0.000 0.960 269 R CB -0.223 30.169 30.300 0.153 0.000 0.856 269 R HN 0.522 nan 8.270 nan 0.000 0.436 270 A N 1.194 123.977 122.820 -0.062 0.000 1.883 270 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 270 A C 1.722 179.240 177.584 -0.109 0.000 1.186 270 A CA 1.978 53.972 52.037 -0.071 0.000 0.624 270 A CB -0.619 18.353 19.000 -0.047 0.000 0.822 270 A HN 0.405 nan 8.150 nan 0.000 0.444 271 D N -0.347 119.972 120.400 -0.134 0.000 2.097 271 D HA -0.101 4.537 4.640 -0.002 0.000 0.195 271 D C 2.132 178.307 176.300 -0.209 0.000 0.989 271 D CA 1.469 55.366 54.000 -0.170 0.000 0.827 271 D CB -0.525 40.153 40.800 -0.204 0.000 0.966 271 D HN 0.189 nan 8.370 nan 0.000 0.456 272 V N 1.286 121.046 119.914 -0.256 0.000 2.287 272 V HA -0.264 3.854 4.120 -0.002 0.000 0.248 272 V C 2.427 178.395 176.094 -0.211 0.000 1.053 272 V CA 1.316 63.449 62.300 -0.278 0.000 1.027 272 V CB -0.345 31.192 31.823 -0.478 0.000 0.646 272 V HN 0.235 nan 8.190 nan 0.000 0.447 273 M N -0.338 119.145 119.600 -0.196 0.000 2.296 273 M HA 0.018 4.497 4.480 -0.002 0.000 0.265 273 M C 1.991 178.237 176.300 -0.090 0.000 1.064 273 M CA 1.716 56.941 55.300 -0.126 0.000 1.109 273 M CB -1.247 31.296 32.600 -0.095 0.000 1.396 273 M HN 0.398 nan 8.290 nan 0.000 0.430 274 A N -0.273 122.489 122.820 -0.096 0.000 2.337 274 A HA 0.095 4.414 4.320 -0.002 0.000 0.227 274 A C 0.072 177.611 177.584 -0.075 0.000 1.259 274 A CA 0.021 52.012 52.037 -0.076 0.000 0.870 274 A CB -0.414 18.542 19.000 -0.073 0.000 0.927 274 A HN 0.525 nan 8.150 nan 0.000 0.497 275 D N -0.567 119.785 120.400 -0.081 0.000 2.837 275 D HA -0.158 4.480 4.640 -0.002 0.000 0.230 275 D C -0.051 176.195 176.300 -0.089 0.000 1.152 275 D CA 1.100 55.063 54.000 -0.062 0.000 0.736 275 D CB -1.166 39.621 40.800 -0.021 0.000 1.084 275 D HN 0.649 nan 8.370 nan 0.000 0.429 276 R N -0.051 120.364 120.500 -0.141 0.000 2.393 276 R HA 0.506 4.845 4.340 -0.002 0.000 0.310 276 R C 0.085 176.212 176.300 -0.289 0.000 0.968 276 R CA -0.869 55.130 56.100 -0.168 0.000 0.867 276 R CB 1.855 32.068 30.300 -0.146 0.000 1.124 276 R HN -0.150 nan 8.270 nan 0.000 0.450 277 V N 5.661 125.395 119.914 -0.300 0.000 2.485 277 V HA 0.051 4.170 4.120 -0.002 0.000 0.287 277 V C -1.772 174.072 176.094 -0.417 0.000 1.022 277 V CA -1.115 60.889 62.300 -0.493 0.000 1.067 277 V CB 0.350 31.993 31.823 -0.300 0.000 0.967 277 V HN 0.647 nan 8.190 nan 0.000 0.479 278 P HA 0.225 nan 4.420 nan 0.000 0.267 278 P C -0.403 176.787 177.300 -0.184 0.000 1.209 278 P CA -0.007 62.911 63.100 -0.303 0.000 0.763 278 P CB 0.511 32.055 31.700 -0.260 0.000 0.816 279 R N 1.949 122.356 120.500 -0.155 0.000 2.732 279 R HA 0.357 4.695 4.340 -0.002 0.000 0.278 279 R C -0.300 175.924 176.300 -0.127 0.000 0.976 279 R CA -0.750 55.290 56.100 -0.099 0.000 0.963 279 R CB 1.650 31.905 30.300 -0.076 0.000 1.150 279 R HN 0.509 nan 8.270 nan 0.000 0.478 280 C N 4.386 123.648 119.300 -0.064 0.000 2.632 280 C HA 0.228 4.687 4.460 -0.002 0.000 0.415 280 C C -0.725 174.259 174.990 -0.009 0.000 1.332 280 C CA -1.603 57.389 59.018 -0.044 0.000 1.874 280 C CB 0.118 27.923 27.740 0.107 0.000 2.596 280 C HN 0.580 nan 8.230 nan 0.000 0.590 281 P HA -0.040 nan 4.420 nan 0.000 0.233 281 P C 1.158 178.499 177.300 0.069 0.000 1.167 281 P CA 1.131 64.248 63.100 0.028 0.000 0.770 281 P CB 0.151 31.875 31.700 0.041 0.000 0.837 282 V N 0.166 120.148 119.914 0.113 0.000 2.581 282 V HA -0.056 4.063 4.120 -0.002 0.000 0.240 282 V C 2.564 178.697 176.094 0.065 0.000 1.054 282 V CA 1.863 64.218 62.300 0.092 0.000 1.076 282 V CB -0.513 31.376 31.823 0.109 0.000 0.748 282 V HN 0.293 nan 8.190 nan 0.000 0.474 283 C N -0.976 118.368 119.300 0.073 0.000 3.336 283 C HA 0.369 4.827 4.460 -0.002 0.000 0.291 283 C C 1.799 176.812 174.990 0.038 0.000 1.363 283 C CA 0.401 59.449 59.018 0.051 0.000 1.737 283 C CB -0.371 27.402 27.740 0.055 0.000 2.274 283 C HN 0.821 nan 8.230 nan 0.000 0.663 284 T N -2.199 112.375 114.554 0.034 0.000 6.885 284 T HA -0.121 4.227 4.350 -0.002 0.000 0.286 284 T C 0.607 175.323 174.700 0.026 0.000 2.119 284 T CA 1.325 63.434 62.100 0.016 0.000 3.358 284 T CB -2.691 66.179 68.868 0.003 0.000 1.764 284 T HN 1.837 nan 8.240 nan 0.000 1.202 285 G N 0.094 108.926 108.800 0.054 0.000 2.636 285 G HA2 0.489 4.447 3.960 -0.002 0.000 0.246 285 G HA3 0.489 4.447 3.960 -0.002 0.000 0.246 285 G C 0.163 175.122 174.900 0.098 0.000 1.216 285 G CA -0.146 45.002 45.100 0.079 0.000 0.854 285 G HN 0.922 nan 8.290 nan 0.000 0.572 286 V N 0.450 120.455 119.914 0.152 0.000 2.585 286 V HA 0.070 4.189 4.120 -0.002 0.000 0.296 286 V C 0.515 176.752 176.094 0.239 0.000 1.035 286 V CA -0.146 62.267 62.300 0.187 0.000 1.084 286 V CB 1.186 33.173 31.823 0.273 0.000 0.953 286 V HN 0.399 nan 8.190 nan 0.000 0.483 287 V N 6.223 126.252 119.914 0.191 0.000 2.383 287 V HA 0.331 4.450 4.120 -0.002 0.000 0.275 287 V C 0.204 176.517 176.094 0.364 0.000 1.036 287 V CA -0.553 61.871 62.300 0.207 0.000 0.889 287 V CB 1.283 33.119 31.823 0.021 0.000 0.985 287 V HN 0.849 nan 8.190 nan 0.000 0.459 288 K N 6.851 127.414 120.400 0.273 0.000 2.235 288 K HA 0.498 4.817 4.320 -0.002 0.000 0.266 288 K C -2.689 173.978 176.600 0.111 0.000 0.980 288 K CA -2.103 54.276 56.287 0.154 0.000 0.849 288 K CB 1.828 34.131 32.500 -0.328 0.000 1.098 288 K HN 0.320 nan 8.250 nan 0.000 0.445 289 P HA -0.093 nan 4.420 nan 0.000 0.266 289 P C -0.932 176.350 177.300 -0.031 0.000 1.186 289 P CA 0.207 63.453 63.100 0.245 0.000 0.767 289 P CB 0.391 32.407 31.700 0.527 0.000 0.820 290 D N 2.463 122.836 120.400 -0.045 0.000 2.941 290 D HA 0.054 4.693 4.640 -0.002 0.000 0.236 290 D C 0.247 176.429 176.300 -0.197 0.000 1.147 290 D CA 0.553 54.479 54.000 -0.124 0.000 0.975 290 D CB -0.568 40.193 40.800 -0.066 0.000 1.162 290 D HN 0.110 nan 8.370 nan 0.000 0.444 291 I N 1.097 121.523 120.570 -0.240 0.000 2.365 291 I HA 0.085 4.254 4.170 -0.002 0.000 0.291 291 I C 0.653 176.680 176.117 -0.152 0.000 1.004 291 I CA -0.809 60.361 61.300 -0.217 0.000 1.311 291 I CB 1.370 39.333 38.000 -0.062 0.000 1.401 291 I HN -0.223 nan 8.210 nan 0.000 0.491 292 V N 7.165 126.975 119.914 -0.173 0.000 2.479 292 V HA 0.076 4.194 4.120 -0.002 0.000 0.281 292 V C 0.255 176.280 176.094 -0.114 0.000 1.031 292 V CA -0.017 62.186 62.300 -0.162 0.000 1.038 292 V CB -0.124 31.580 31.823 -0.198 0.000 0.981 292 V HN 0.300 nan 8.190 nan 0.000 0.478 293 F N 3.809 123.537 119.950 -0.371 0.000 2.380 293 F HA 0.569 5.094 4.527 -0.003 0.000 0.321 293 F C 0.398 176.030 175.800 -0.280 0.000 1.103 293 F CA -1.800 56.001 58.000 -0.331 0.000 1.067 293 F CB 0.622 39.492 39.000 -0.217 0.000 1.265 293 F HN 0.294 nan 8.300 nan 0.000 0.517 294 F N 0.909 120.894 119.950 0.058 0.000 2.607 294 F HA 0.338 4.864 4.527 -0.003 0.000 0.374 294 F C 1.373 177.207 175.800 0.056 0.000 1.104 294 F CA 1.304 59.315 58.000 0.019 0.000 1.296 294 F CB -0.227 38.790 39.000 0.027 0.000 1.085 294 F HN 0.659 nan 8.300 nan 0.000 0.584 295 G N 1.432 110.362 108.800 0.215 0.000 2.241 295 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.244 295 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.244 295 G C 0.122 175.070 174.900 0.081 0.000 0.998 295 G CA -0.125 45.058 45.100 0.139 0.000 0.621 295 G HN 0.582 nan 8.290 nan 0.000 0.519 296 E N 1.481 121.711 120.200 0.050 0.000 2.301 296 E HA 0.449 4.797 4.350 -0.002 0.000 0.275 296 E C -2.260 174.330 176.600 -0.016 0.000 1.030 296 E CA -1.761 54.645 56.400 0.009 0.000 0.852 296 E CB 0.961 30.648 29.700 -0.022 0.000 1.060 296 E HN 0.170 nan 8.360 nan 0.000 0.401 297 P HA 0.017 nan 4.420 nan 0.000 0.269 297 P C -0.375 176.900 177.300 -0.042 0.000 1.215 297 P CA -0.033 63.060 63.100 -0.011 0.000 0.780 297 P CB 0.501 32.212 31.700 0.019 0.000 0.898 298 L N 2.850 124.025 121.223 -0.080 0.000 2.476 298 L HA 0.231 4.569 4.340 -0.002 0.000 0.264 298 L C -1.788 175.089 176.870 0.012 0.000 1.224 298 L CA -1.776 53.001 54.840 -0.106 0.000 0.821 298 L CB -0.618 41.207 42.059 -0.390 0.000 1.101 298 L HN 0.267 nan 8.230 nan 0.000 0.488 299 P HA 0.012 nan 4.420 nan 0.000 0.269 299 P C -0.000 177.384 177.300 0.140 0.000 1.215 299 P CA -0.397 62.744 63.100 0.068 0.000 0.780 299 P CB 0.387 32.119 31.700 0.053 0.000 0.898 300 Q N 2.132 121.993 119.800 0.102 0.000 2.181 300 Q HA -0.216 4.122 4.340 -0.002 0.000 0.205 300 Q C 1.667 177.749 176.000 0.136 0.000 0.980 300 Q CA 1.233 57.105 55.803 0.115 0.000 0.862 300 Q CB -0.477 28.300 28.738 0.065 0.000 0.905 300 Q HN 0.340 nan 8.270 nan 0.000 0.429 301 R N -0.250 120.322 120.500 0.119 0.000 2.226 301 R HA -0.165 4.174 4.340 -0.002 0.000 0.246 301 R C 1.870 178.292 176.300 0.203 0.000 1.161 301 R CA 1.485 57.652 56.100 0.112 0.000 0.997 301 R CB -0.406 29.934 30.300 0.066 0.000 0.870 301 R HN 0.340 nan 8.270 nan 0.000 0.465 302 F N 0.945 120.978 119.950 0.139 0.000 2.269 302 F HA -0.127 4.398 4.527 -0.003 0.000 0.301 302 F C 1.508 177.506 175.800 0.330 0.000 1.082 302 F CA 1.187 59.349 58.000 0.270 0.000 1.360 302 F CB -0.034 39.107 39.000 0.234 0.000 1.041 302 F HN -0.053 nan 8.300 nan 0.000 0.512 303 L N -0.206 121.104 121.223 0.145 0.000 2.551 303 L HA -0.147 4.191 4.340 -0.002 0.000 0.228 303 L C 2.054 178.801 176.870 -0.205 0.000 1.153 303 L CA 0.239 55.007 54.840 -0.119 0.000 0.851 303 L CB -0.597 41.442 42.059 -0.034 0.000 0.959 303 L HN 0.186 nan 8.230 nan 0.000 0.451 304 L N -0.342 120.863 121.223 -0.030 0.000 2.349 304 L HA -0.226 4.112 4.340 -0.002 0.000 0.220 304 L C 2.542 179.453 176.870 0.067 0.000 1.130 304 L CA 0.948 55.803 54.840 0.025 0.000 0.791 304 L CB -0.705 41.405 42.059 0.086 0.000 0.918 304 L HN 0.540 nan 8.230 nan 0.000 0.444 305 H N -2.473 116.591 119.070 -0.010 0.000 2.457 305 H HA -0.070 4.484 4.556 -0.003 0.000 0.294 305 H C 1.964 177.259 175.328 -0.055 0.000 1.064 305 H CA 1.052 57.052 56.048 -0.079 0.000 1.330 305 H CB -0.776 28.561 29.762 -0.707 0.000 1.395 305 H HN 0.034 nan 8.280 nan 0.000 0.541 306 V N 0.575 120.163 119.914 -0.544 0.000 2.332 306 V HA -0.228 3.891 4.120 -0.002 0.000 0.248 306 V C 2.355 178.398 176.094 -0.086 0.000 1.055 306 V CA 1.691 63.799 62.300 -0.320 0.000 1.038 306 V CB -0.385 31.230 31.823 -0.346 0.000 0.651 306 V HN 0.456 nan 8.190 nan 0.000 0.450 307 V N -0.641 119.243 119.914 -0.049 0.000 2.685 307 V HA -0.065 4.053 4.120 -0.002 0.000 0.244 307 V C 2.119 178.242 176.094 0.050 0.000 1.054 307 V CA 1.328 63.629 62.300 0.002 0.000 1.076 307 V CB -0.357 31.462 31.823 -0.007 0.000 0.725 307 V HN 0.472 nan 8.190 nan 0.000 0.467 308 D N 0.204 120.668 120.400 0.106 0.000 2.117 308 D HA -0.120 4.519 4.640 -0.002 0.000 0.198 308 D C 1.980 178.307 176.300 0.045 0.000 0.982 308 D CA 1.403 55.465 54.000 0.103 0.000 0.828 308 D CB -0.218 40.711 40.800 0.213 0.000 0.967 308 D HN 0.378 nan 8.370 nan 0.000 0.464 309 F N 0.345 120.267 119.950 -0.047 0.000 2.146 309 F HA -0.004 4.522 4.527 -0.001 0.000 0.298 309 F C -0.619 175.155 175.800 -0.043 0.000 1.096 309 F CA 0.579 58.537 58.000 -0.071 0.000 1.275 309 F CB -1.426 37.503 39.000 -0.118 0.000 1.008 309 F HN 0.076 nan 8.300 nan 0.000 0.480 310 P HA -0.146 nan 4.420 nan 0.000 0.223 310 P C 1.648 178.958 177.300 0.017 0.000 1.151 310 P CA 1.165 64.299 63.100 0.055 0.000 0.787 310 P CB -0.041 31.686 31.700 0.044 0.000 0.788 311 M N -1.003 118.599 119.600 0.004 0.000 2.506 311 M HA 0.199 4.678 4.480 -0.002 0.000 0.260 311 M C 0.638 176.914 176.300 -0.039 0.000 1.104 311 M CA -0.090 55.202 55.300 -0.014 0.000 1.112 311 M CB -0.835 31.759 32.600 -0.010 0.000 1.401 311 M HN -0.291 nan 8.290 nan 0.000 0.473 312 A N 0.812 123.587 122.820 -0.075 0.000 2.425 312 A HA 0.289 4.608 4.320 -0.002 0.000 0.249 312 A C 0.409 177.955 177.584 -0.064 0.000 1.084 312 A CA 0.081 52.053 52.037 -0.108 0.000 0.781 312 A CB -0.120 18.747 19.000 -0.220 0.000 1.019 312 A HN 0.601 nan 8.150 nan 0.000 0.490 313 D N 0.159 120.528 120.400 -0.051 0.000 2.398 313 D HA 0.326 4.965 4.640 -0.002 0.000 0.210 313 D C -0.265 176.016 176.300 -0.030 0.000 1.094 313 D CA -0.039 53.942 54.000 -0.031 0.000 0.839 313 D CB 0.179 40.968 40.800 -0.018 0.000 0.963 313 D HN 0.287 nan 8.370 nan 0.000 0.506 314 L N 0.103 121.298 121.223 -0.046 0.000 2.549 314 L HA 0.535 4.873 4.340 -0.002 0.000 0.259 314 L C -2.346 174.487 176.870 -0.063 0.000 0.934 314 L CA -1.107 53.711 54.840 -0.037 0.000 0.865 314 L CB 2.137 44.186 42.059 -0.017 0.000 1.352 314 L HN -0.011 nan 8.230 nan 0.000 0.410 315 L N 4.771 125.963 121.223 -0.051 0.000 2.313 315 L HA 0.735 5.073 4.340 -0.002 0.000 0.283 315 L C -1.641 175.222 176.870 -0.012 0.000 1.013 315 L CA -0.222 54.582 54.840 -0.061 0.000 0.816 315 L CB 1.482 43.513 42.059 -0.046 0.000 1.236 315 L HN 0.665 nan 8.230 nan 0.000 0.419 316 L N 6.190 127.417 121.223 0.007 0.000 2.322 316 L HA 0.590 4.928 4.340 -0.002 0.000 0.281 316 L C -0.727 176.181 176.870 0.062 0.000 1.014 316 L CA 0.010 54.877 54.840 0.045 0.000 0.815 316 L CB 1.695 43.806 42.059 0.087 0.000 1.247 316 L HN 0.507 nan 8.230 nan 0.000 0.421 317 I N 5.386 125.991 120.570 0.058 0.000 2.410 317 I HA 0.433 4.602 4.170 -0.002 0.000 0.286 317 I C -0.970 175.185 176.117 0.063 0.000 1.009 317 I CA -0.391 60.955 61.300 0.075 0.000 1.111 317 I CB 1.207 39.241 38.000 0.056 0.000 1.262 317 I HN 0.292 nan 8.210 nan 0.000 0.443 318 L N 5.454 126.724 121.223 0.078 0.000 2.356 318 L HA 0.612 4.951 4.340 -0.002 0.000 0.277 318 L C 0.824 177.715 176.870 0.036 0.000 0.996 318 L CA -0.850 54.019 54.840 0.049 0.000 0.822 318 L CB 1.823 43.917 42.059 0.058 0.000 1.256 318 L HN 0.870 nan 8.230 nan 0.000 0.413 319 G N 1.368 110.177 108.800 0.015 0.000 2.338 319 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.296 319 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.296 319 G C 0.013 174.921 174.900 0.013 0.000 1.040 319 G CA 0.808 45.912 45.100 0.007 0.000 1.004 319 G HN 0.762 nan 8.290 nan 0.000 0.509 320 T N -1.758 112.809 114.554 0.022 0.000 2.956 320 T HA 0.628 4.977 4.350 -0.002 0.000 0.312 320 T C 1.139 175.851 174.700 0.020 0.000 1.151 320 T CA 0.628 62.744 62.100 0.026 0.000 1.024 320 T CB 1.219 70.119 68.868 0.053 0.000 1.140 320 T HN 1.006 nan 8.240 nan 0.000 0.473 321 S N 3.527 119.237 115.700 0.017 0.000 2.575 321 S HA 0.225 4.693 4.470 -0.002 0.000 0.215 321 S C 1.056 175.663 174.600 0.011 0.000 0.966 321 S CA -0.270 57.932 58.200 0.004 0.000 0.911 321 S CB -0.882 62.323 63.200 0.009 0.000 0.780 321 S HN 0.900 nan 8.310 nan 0.000 0.514 322 L N 0.811 122.063 121.223 0.049 0.000 3.660 322 L HA -0.213 4.126 4.340 -0.002 0.000 0.440 322 L C 0.601 177.524 176.870 0.089 0.000 1.262 322 L CA 0.564 55.455 54.840 0.086 0.000 0.837 322 L CB -1.822 40.259 42.059 0.038 0.000 1.689 322 L HN 0.459 nan 8.230 nan 0.000 0.890 323 E N -0.942 119.316 120.200 0.098 0.000 2.474 323 E HA 0.197 4.545 4.350 -0.002 0.000 0.195 323 E C 0.100 176.782 176.600 0.136 0.000 1.039 323 E CA -0.033 56.434 56.400 0.111 0.000 0.881 323 E CB 0.701 30.456 29.700 0.092 0.000 0.970 323 E HN 0.361 nan 8.360 nan 0.000 0.486 324 V N 1.856 121.868 119.914 0.162 0.000 2.588 324 V HA 0.237 4.356 4.120 -0.002 0.000 0.304 324 V C -0.058 176.158 176.094 0.203 0.000 1.042 324 V CA -0.913 61.499 62.300 0.187 0.000 0.877 324 V CB 2.100 34.042 31.823 0.198 0.000 0.996 324 V HN 0.002 nan 8.190 nan 0.000 0.425 325 E N 5.074 125.370 120.200 0.161 0.000 2.227 325 E HA 0.438 4.787 4.350 -0.002 0.000 0.268 325 E C -1.873 174.784 176.600 0.095 0.000 0.990 325 E CA -1.778 54.700 56.400 0.129 0.000 0.856 325 E CB 1.913 31.668 29.700 0.092 0.000 1.159 325 E HN 0.476 nan 8.360 nan 0.000 0.401 326 P HA 0.074 nan 4.420 nan 0.000 0.257 326 P C 1.084 178.449 177.300 0.108 0.000 1.281 326 P CA 0.073 63.206 63.100 0.055 0.000 0.826 326 P CB -0.019 31.710 31.700 0.048 0.000 1.237 327 F N 2.339 122.275 119.950 -0.022 0.000 2.095 327 F HA -0.202 4.323 4.527 -0.003 0.000 0.298 327 F C 2.332 178.135 175.800 0.006 0.000 1.104 327 F CA 1.856 59.876 58.000 0.032 0.000 1.232 327 F CB -0.459 38.533 39.000 -0.014 0.000 0.987 327 F HN 0.001 nan 8.300 nan 0.000 0.475 328 A N -0.186 122.782 122.820 0.246 0.000 1.908 328 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 328 A C 2.281 179.845 177.584 -0.033 0.000 1.181 328 A CA 2.165 54.286 52.037 0.139 0.000 0.627 328 A CB -1.438 17.644 19.000 0.137 0.000 0.818 328 A HN 0.522 nan 8.150 nan 0.000 0.445 329 S N 0.020 115.683 115.700 -0.062 0.000 2.507 329 S HA -0.021 4.447 4.470 -0.002 0.000 0.235 329 S C 1.655 176.092 174.600 -0.272 0.000 0.988 329 S CA 1.102 59.225 58.200 -0.128 0.000 0.944 329 S CB -0.751 62.395 63.200 -0.091 0.000 0.762 329 S HN 0.474 nan 8.310 nan 0.000 0.526 330 L N 2.162 123.119 121.223 -0.444 0.000 2.261 330 L HA -0.121 4.217 4.340 -0.002 0.000 0.216 330 L C 3.026 179.610 176.870 -0.476 0.000 1.114 330 L CA 1.548 55.906 54.840 -0.802 0.000 0.777 330 L CB -1.464 39.893 42.059 -1.170 0.000 0.910 330 L HN 0.612 nan 8.230 nan 0.000 0.440 331 T N -3.647 110.777 114.554 -0.216 0.000 2.929 331 T HA -0.143 4.206 4.350 -0.002 0.000 0.271 331 T C 1.482 176.165 174.700 -0.028 0.000 1.085 331 T CA 0.894 62.961 62.100 -0.054 0.000 1.125 331 T CB -0.161 68.677 68.868 -0.050 0.000 0.874 331 T HN 0.311 nan 8.240 nan 0.000 0.494 332 E N 1.193 121.343 120.200 -0.082 0.000 2.478 332 E HA 0.316 4.665 4.350 -0.002 0.000 0.194 332 E C 1.995 178.582 176.600 -0.022 0.000 1.045 332 E CA 0.614 56.995 56.400 -0.032 0.000 0.868 332 E CB -0.142 29.536 29.700 -0.038 0.000 0.885 332 E HN 0.732 nan 8.360 nan 0.000 0.505 333 A N 1.266 124.049 122.820 -0.062 0.000 2.218 333 A HA 0.102 4.420 4.320 -0.002 0.000 0.209 333 A C 1.338 179.003 177.584 0.135 0.000 1.168 333 A CA -0.009 52.009 52.037 -0.032 0.000 0.804 333 A CB -0.212 18.636 19.000 -0.254 0.000 0.834 333 A HN 0.101 nan 8.150 nan 0.000 0.482 334 V N -2.433 117.591 119.914 0.185 0.000 3.083 334 V HA 0.453 4.571 4.120 -0.002 0.000 0.306 334 V C 0.231 176.366 176.094 0.068 0.000 1.077 334 V CA -1.279 61.100 62.300 0.133 0.000 1.073 334 V CB 0.362 32.237 31.823 0.087 0.000 1.081 334 V HN 0.405 nan 8.190 nan 0.000 0.474 335 R N 1.780 122.306 120.500 0.044 0.000 2.641 335 R HA 0.231 4.570 4.340 -0.002 0.000 0.269 335 R C 1.797 178.113 176.300 0.026 0.000 1.074 335 R CA 0.453 56.571 56.100 0.030 0.000 1.133 335 R CB 0.748 31.060 30.300 0.020 0.000 1.029 335 R HN 1.038 nan 8.270 nan 0.000 0.488 336 S N 0.018 115.732 115.700 0.024 0.000 2.440 336 S HA -0.194 4.275 4.470 -0.002 0.000 0.238 336 S C 1.614 176.223 174.600 0.015 0.000 1.010 336 S CA 1.425 59.638 58.200 0.022 0.000 0.972 336 S CB -0.239 62.973 63.200 0.020 0.000 0.774 336 S HN 0.712 nan 8.310 nan 0.000 0.501 337 S N 0.322 116.029 115.700 0.011 0.000 2.527 337 S HA 0.220 4.689 4.470 -0.002 0.000 0.222 337 S C 0.493 175.095 174.600 0.004 0.000 0.985 337 S CA -0.275 57.929 58.200 0.006 0.000 0.921 337 S CB -0.440 62.763 63.200 0.005 0.000 0.772 337 S HN 0.301 nan 8.310 nan 0.000 0.529 338 V N 4.480 124.397 119.914 0.005 0.000 2.461 338 V HA 0.343 4.461 4.120 -0.002 0.000 0.275 338 V C -2.317 173.776 176.094 -0.001 0.000 1.047 338 V CA -1.971 60.328 62.300 -0.002 0.000 0.955 338 V CB 0.793 32.612 31.823 -0.006 0.000 0.988 338 V HN 0.222 nan 8.190 nan 0.000 0.471 339 P HA 0.309 nan 4.420 nan 0.000 0.271 339 P C -0.701 176.595 177.300 -0.006 0.000 1.218 339 P CA -0.278 62.819 63.100 -0.006 0.000 0.780 339 P CB 0.488 32.182 31.700 -0.010 0.000 0.901 340 R N 1.999 122.497 120.500 -0.004 0.000 2.371 340 R HA 0.441 4.779 4.340 -0.002 0.000 0.312 340 R C -0.962 175.335 176.300 -0.006 0.000 0.980 340 R CA -0.958 55.141 56.100 -0.002 0.000 0.867 340 R CB 0.949 31.252 30.300 0.004 0.000 1.163 340 R HN 0.348 nan 8.270 nan 0.000 0.492 341 L N 4.687 125.907 121.223 -0.005 0.000 2.265 341 L HA 0.388 4.726 4.340 -0.002 0.000 0.289 341 L C -1.223 175.644 176.870 -0.005 0.000 1.033 341 L CA -0.742 54.092 54.840 -0.010 0.000 0.814 341 L CB 1.133 43.184 42.059 -0.013 0.000 1.203 341 L HN 0.485 nan 8.230 nan 0.000 0.423 342 L N 6.873 128.088 121.223 -0.014 0.000 2.272 342 L HA 0.574 4.912 4.340 -0.002 0.000 0.289 342 L C -0.848 176.009 176.870 -0.022 0.000 1.032 342 L CA 0.135 54.967 54.840 -0.013 0.000 0.810 342 L CB 0.803 42.849 42.059 -0.021 0.000 1.205 342 L HN 0.570 nan 8.230 nan 0.000 0.422 343 I N 5.615 126.174 120.570 -0.018 0.000 2.390 343 I HA 0.472 4.640 4.170 -0.002 0.000 0.283 343 I C -0.554 175.552 176.117 -0.019 0.000 1.016 343 I CA -0.397 60.883 61.300 -0.034 0.000 1.151 343 I CB 1.160 39.124 38.000 -0.059 0.000 1.293 343 I HN 0.688 nan 8.210 nan 0.000 0.458 344 N N 3.574 122.264 118.700 -0.017 0.000 3.127 344 N HA 0.304 5.042 4.740 -0.002 0.000 0.239 344 N C 0.379 175.884 175.510 -0.007 0.000 1.407 344 N CA -0.618 52.426 53.050 -0.010 0.000 0.891 344 N CB 1.741 40.221 38.487 -0.011 0.000 1.447 344 N HN 0.186 nan 8.380 nan 0.000 0.507 345 R N -0.123 120.374 120.500 -0.005 0.000 2.081 345 R HA 0.001 4.339 4.340 -0.002 0.000 0.235 345 R C -0.453 175.842 176.300 -0.008 0.000 1.131 345 R CA 1.842 57.940 56.100 -0.003 0.000 0.960 345 R CB -0.804 29.493 30.300 -0.004 0.000 0.856 345 R HN 0.812 nan 8.270 nan 0.000 0.436 346 D N -2.389 118.003 120.400 -0.015 0.000 2.610 346 D HA 0.207 4.846 4.640 -0.002 0.000 0.271 346 D C -0.720 175.558 176.300 -0.036 0.000 1.174 346 D CA -0.742 53.245 54.000 -0.021 0.000 0.949 346 D CB 0.846 41.636 40.800 -0.017 0.000 1.430 346 D HN -0.174 nan 8.370 nan 0.000 0.467 347 L N 0.584 121.780 121.223 -0.044 0.000 2.410 347 L HA 0.487 4.826 4.340 -0.002 0.000 0.273 347 L C -0.642 176.159 176.870 -0.116 0.000 1.152 347 L CA -0.391 54.406 54.840 -0.072 0.000 0.855 347 L CB 0.531 42.553 42.059 -0.061 0.000 1.129 347 L HN 0.501 nan 8.230 nan 0.000 0.463 348 V N 1.788 121.600 119.914 -0.170 0.000 2.841 348 V HA 0.915 5.033 4.120 -0.002 0.000 0.310 348 V C 0.349 176.196 176.094 -0.413 0.000 1.090 348 V CA -0.043 62.117 62.300 -0.232 0.000 0.930 348 V CB 0.826 32.573 31.823 -0.127 0.000 1.014 348 V HN 1.033 nan 8.190 nan 0.000 0.425 349 G N 4.541 112.934 108.800 -0.679 0.000 2.582 349 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.288 349 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.288 349 G C -0.931 173.187 174.900 -1.303 0.000 1.247 349 G CA 0.482 45.013 45.100 -0.947 0.000 0.972 349 G HN 0.851 nan 8.290 nan 0.000 0.557 350 P HA -0.051 nan 4.420 nan 0.000 0.218 350 P C 2.131 179.242 177.300 -0.315 0.000 1.146 350 P CA 1.494 64.323 63.100 -0.453 0.000 0.813 350 P CB -0.073 31.502 31.700 -0.207 0.000 0.778 351 L N -1.040 120.004 121.223 -0.298 0.000 2.141 351 L HA -0.068 4.270 4.340 -0.002 0.000 0.209 351 L C 2.424 179.185 176.870 -0.182 0.000 1.094 351 L CA 1.861 56.601 54.840 -0.168 0.000 0.763 351 L CB -1.417 40.564 42.059 -0.130 0.000 0.908 351 L HN 0.004 nan 8.230 nan 0.000 0.437 352 A N -0.672 121.927 122.820 -0.368 0.000 1.935 352 A HA -0.140 4.179 4.320 -0.002 0.000 0.214 352 A C 1.579 179.132 177.584 -0.051 0.000 1.178 352 A CA 0.852 52.738 52.037 -0.251 0.000 0.640 352 A CB -0.510 18.277 19.000 -0.354 0.000 0.825 352 A HN 0.614 nan 8.150 nan 0.000 0.447 353 W N -2.821 118.548 121.300 0.116 0.000 3.132 353 W HA 0.552 5.211 4.660 -0.001 0.000 0.364 353 W C -0.201 176.479 176.519 0.268 0.000 1.129 353 W CA -0.394 57.047 57.345 0.161 0.000 1.815 353 W CB -0.617 28.940 29.460 0.162 0.000 1.099 353 W HN 0.287 nan 8.180 nan 0.000 0.605 354 H N 0.198 119.352 119.070 0.140 0.000 2.779 354 H HA 0.349 4.903 4.556 -0.003 0.000 0.230 354 H C -2.590 172.762 175.328 0.040 0.000 1.365 354 H CA -2.354 53.764 56.048 0.116 0.000 1.086 354 H CB -0.098 29.742 29.762 0.130 0.000 2.038 354 H HN -0.196 nan 8.280 nan 0.000 0.558 355 P HA 0.079 nan 4.420 nan 0.000 0.264 355 P C 0.189 177.512 177.300 0.039 0.000 1.193 355 P CA 0.250 63.378 63.100 0.047 0.000 0.763 355 P CB 1.072 32.791 31.700 0.031 0.000 0.810 356 R N 1.007 121.525 120.500 0.031 0.000 2.782 356 R HA 0.350 4.689 4.340 -0.002 0.000 0.258 356 R C 1.500 177.808 176.300 0.013 0.000 1.055 356 R CA -0.485 55.629 56.100 0.024 0.000 1.065 356 R CB 0.867 31.183 30.300 0.028 0.000 1.172 356 R HN 0.461 nan 8.270 nan 0.000 0.510 357 S N 0.190 115.896 115.700 0.010 0.000 2.489 357 S HA 0.001 4.470 4.470 -0.002 0.000 0.228 357 S C 1.011 175.613 174.600 0.002 0.000 0.995 357 S CA 0.500 58.703 58.200 0.005 0.000 0.934 357 S CB 0.266 63.469 63.200 0.004 0.000 0.771 357 S HN 0.404 nan 8.310 nan 0.000 0.522 358 R N 1.526 122.028 120.500 0.003 0.000 2.507 358 R HA 0.353 4.691 4.340 -0.002 0.000 0.298 358 R C -1.049 175.249 176.300 -0.003 0.000 0.999 358 R CA -0.194 55.906 56.100 -0.001 0.000 1.082 358 R CB -0.440 29.860 30.300 0.000 0.000 1.246 358 R HN 0.427 nan 8.270 nan 0.000 0.553 359 D N 0.847 121.246 120.400 -0.001 0.000 2.350 359 D HA 0.154 4.793 4.640 -0.002 0.000 0.249 359 D C -0.133 176.161 176.300 -0.011 0.000 1.119 359 D CA 0.052 54.049 54.000 -0.005 0.000 0.886 359 D CB 2.002 42.799 40.800 -0.004 0.000 1.195 359 D HN -0.262 nan 8.370 nan 0.000 0.437 360 V N 1.242 121.147 119.914 -0.015 0.000 2.487 360 V HA 0.630 4.748 4.120 -0.002 0.000 0.298 360 V C -0.114 175.966 176.094 -0.024 0.000 1.028 360 V CA -0.975 61.313 62.300 -0.021 0.000 0.860 360 V CB 1.686 33.494 31.823 -0.026 0.000 0.991 360 V HN 0.658 nan 8.190 nan 0.000 0.427 361 A N 3.772 126.578 122.820 -0.024 0.000 2.267 361 A HA 0.704 5.023 4.320 -0.002 0.000 0.315 361 A C -0.337 177.231 177.584 -0.027 0.000 1.297 361 A CA -0.548 51.473 52.037 -0.026 0.000 0.865 361 A CB 1.043 20.028 19.000 -0.024 0.000 1.165 361 A HN 0.785 nan 8.150 nan 0.000 0.513 362 Q N 3.308 123.088 119.800 -0.034 0.000 2.569 362 Q HA 0.493 4.832 4.340 -0.002 0.000 0.226 362 Q C -1.357 174.629 176.000 -0.024 0.000 1.136 362 Q CA 0.153 55.933 55.803 -0.038 0.000 0.947 362 Q CB -0.163 28.533 28.738 -0.069 0.000 1.218 362 Q HN 0.684 nan 8.270 nan 0.000 0.547 363 L N 2.892 124.110 121.223 -0.009 0.000 2.305 363 L HA 0.873 5.212 4.340 -0.002 0.000 0.281 363 L C 0.696 177.579 176.870 0.021 0.000 1.085 363 L CA -0.115 54.725 54.840 -0.001 0.000 0.813 363 L CB 1.022 43.079 42.059 -0.004 0.000 1.157 363 L HN 0.787 nan 8.230 nan 0.000 0.436 364 G N 2.174 110.990 108.800 0.026 0.000 2.356 364 G HA2 -0.010 3.948 3.960 -0.002 0.000 0.288 364 G HA3 -0.010 3.948 3.960 -0.002 0.000 0.288 364 G C -1.773 173.158 174.900 0.051 0.000 1.302 364 G CA -0.932 44.201 45.100 0.054 0.000 0.887 364 G HN 0.559 nan 8.290 nan 0.000 0.521 365 D N -0.867 119.576 120.400 0.072 0.000 2.488 365 D HA 0.283 4.921 4.640 -0.002 0.000 0.238 365 D C 1.644 177.978 176.300 0.056 0.000 1.138 365 D CA 0.414 54.449 54.000 0.058 0.000 0.873 365 D CB 1.459 42.298 40.800 0.065 0.000 1.183 365 D HN 0.304 nan 8.370 nan 0.000 0.458 366 V N 3.722 123.648 119.914 0.021 0.000 2.307 366 V HA -0.201 3.917 4.120 -0.002 0.000 0.245 366 V C 2.281 178.361 176.094 -0.024 0.000 1.045 366 V CA 1.231 63.525 62.300 -0.009 0.000 1.024 366 V CB -0.312 31.503 31.823 -0.013 0.000 0.651 366 V HN 0.603 nan 8.190 nan 0.000 0.449 367 V N 0.286 120.203 119.914 0.005 0.000 2.407 367 V HA -0.302 3.816 4.120 -0.002 0.000 0.248 367 V C 2.453 178.549 176.094 0.003 0.000 1.055 367 V CA 2.424 64.726 62.300 0.004 0.000 1.049 367 V CB -0.953 30.892 31.823 0.037 0.000 0.662 367 V HN 0.750 nan 8.190 nan 0.000 0.455 368 H N 0.507 119.552 119.070 -0.042 0.000 2.389 368 H HA -0.111 4.444 4.556 -0.002 0.000 0.299 368 H C 2.241 177.524 175.328 -0.075 0.000 1.081 368 H CA 1.808 57.827 56.048 -0.048 0.000 1.345 368 H CB -0.216 29.525 29.762 -0.035 0.000 1.393 368 H HN 0.415 nan 8.280 nan 0.000 0.520 369 G N 0.755 109.382 108.800 -0.289 0.000 2.421 369 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.216 369 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.216 369 G C 1.937 176.633 174.900 -0.340 0.000 1.171 369 G CA 1.115 46.015 45.100 -0.334 0.000 0.775 369 G HN 0.362 nan 8.290 nan 0.000 0.543 370 V N 0.729 120.465 119.914 -0.297 0.000 2.295 370 V HA -0.191 3.928 4.120 -0.002 0.000 0.246 370 V C 2.692 178.551 176.094 -0.390 0.000 1.049 370 V CA 2.328 64.371 62.300 -0.428 0.000 1.024 370 V CB -0.546 31.072 31.823 -0.341 0.000 0.648 370 V HN 0.471 nan 8.190 nan 0.000 0.447 371 E N 0.029 120.084 120.200 -0.242 0.000 2.110 371 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 371 E C 2.394 178.873 176.600 -0.201 0.000 0.988 371 E CA 1.581 57.885 56.400 -0.161 0.000 0.804 371 E CB -0.193 29.469 29.700 -0.064 0.000 0.745 371 E HN 0.553 nan 8.360 nan 0.000 0.458 372 S N 0.923 116.445 115.700 -0.297 0.000 2.356 372 S HA -0.154 4.315 4.470 -0.002 0.000 0.223 372 S C 1.903 176.353 174.600 -0.250 0.000 1.032 372 S CA 0.803 58.840 58.200 -0.272 0.000 1.005 372 S CB -0.237 62.746 63.200 -0.362 0.000 0.867 372 S HN 0.155 nan 8.310 nan 0.000 0.449 373 L N 2.065 123.097 121.223 -0.317 0.000 2.046 373 L HA -0.004 4.335 4.340 -0.002 0.000 0.208 373 L C 2.212 178.859 176.870 -0.373 0.000 1.077 373 L CA 1.523 56.158 54.840 -0.342 0.000 0.747 373 L CB -0.834 40.978 42.059 -0.412 0.000 0.896 373 L HN 0.122 nan 8.230 nan 0.000 0.432 374 V N -0.051 119.640 119.914 -0.371 0.000 2.332 374 V HA -0.296 3.823 4.120 -0.002 0.000 0.248 374 V C 2.695 178.695 176.094 -0.156 0.000 1.055 374 V CA 1.953 64.112 62.300 -0.234 0.000 1.038 374 V CB -0.612 31.177 31.823 -0.057 0.000 0.651 374 V HN 0.589 nan 8.190 nan 0.000 0.450 375 E N 0.277 120.402 120.200 -0.125 0.000 2.072 375 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 375 E C 2.023 178.562 176.600 -0.101 0.000 0.985 375 E CA 1.406 57.763 56.400 -0.072 0.000 0.801 375 E CB -0.399 29.267 29.700 -0.056 0.000 0.750 375 E HN 0.560 nan 8.360 nan 0.000 0.452 376 L N 0.011 121.144 121.223 -0.149 0.000 2.083 376 L HA -0.135 4.204 4.340 -0.002 0.000 0.209 376 L C 2.417 179.178 176.870 -0.181 0.000 1.083 376 L CA 0.866 55.620 54.840 -0.144 0.000 0.752 376 L CB -0.354 41.614 42.059 -0.152 0.000 0.899 376 L HN 0.218 nan 8.230 nan 0.000 0.433 377 L N -0.459 120.570 121.223 -0.323 0.000 2.275 377 L HA -0.036 4.302 4.340 -0.002 0.000 0.215 377 L C 1.507 178.226 176.870 -0.251 0.000 1.119 377 L CA 0.820 55.365 54.840 -0.491 0.000 0.790 377 L CB -0.620 40.679 42.059 -1.267 0.000 0.919 377 L HN 0.543 nan 8.230 nan 0.000 0.443 378 G N -1.904 106.843 108.800 -0.089 0.000 2.132 378 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.228 378 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.228 378 G C 0.030 175.123 174.900 0.320 0.000 1.000 378 G CA -0.065 45.102 45.100 0.112 0.000 0.693 378 G HN 0.326 nan 8.290 nan 0.000 0.515 379 W N 0.415 121.741 121.300 0.042 0.000 3.132 379 W HA 0.360 5.020 4.660 0.001 0.000 0.364 379 W C 1.723 178.274 176.519 0.052 0.000 1.129 379 W CA 0.244 57.623 57.345 0.057 0.000 1.815 379 W CB -1.026 28.493 29.460 0.098 0.000 1.099 379 W HN 0.180 nan 8.180 nan 0.000 0.605 380 T N 0.705 115.395 114.554 0.226 0.000 2.652 380 T HA -0.200 4.149 4.350 -0.002 0.000 0.267 380 T C 1.664 176.436 174.700 0.121 0.000 1.039 380 T CA 1.886 64.074 62.100 0.147 0.000 1.153 380 T CB 0.084 69.003 68.868 0.084 0.000 0.863 380 T HN -0.008 nan 8.240 nan 0.000 0.428 381 E N 0.884 121.143 120.200 0.098 0.000 2.106 381 E HA -0.104 4.245 4.350 -0.002 0.000 0.192 381 E C 2.192 178.827 176.600 0.059 0.000 0.984 381 E CA 0.853 57.293 56.400 0.066 0.000 0.806 381 E CB -0.352 29.378 29.700 0.050 0.000 0.750 381 E HN 0.620 nan 8.360 nan 0.000 0.458 382 E N 0.309 120.551 120.200 0.070 0.000 2.077 382 E HA -0.157 4.191 4.350 -0.002 0.000 0.193 382 E C 2.105 178.732 176.600 0.046 0.000 0.989 382 E CA 0.845 57.265 56.400 0.034 0.000 0.800 382 E CB -0.026 29.673 29.700 -0.001 0.000 0.746 382 E HN 0.131 nan 8.360 nan 0.000 0.452 383 M N 0.232 119.900 119.600 0.113 0.000 2.086 383 M HA -0.195 4.283 4.480 -0.002 0.000 0.261 383 M C 2.227 178.573 176.300 0.078 0.000 1.067 383 M CA 1.556 56.940 55.300 0.139 0.000 1.116 383 M CB -0.113 32.630 32.600 0.239 0.000 1.348 383 M HN 0.047 nan 8.290 nan 0.000 0.407 384 R N -0.179 120.361 120.500 0.067 0.000 2.096 384 R HA -0.199 4.139 4.340 -0.002 0.000 0.235 384 R C 1.810 178.107 176.300 -0.004 0.000 1.127 384 R CA 1.901 58.020 56.100 0.032 0.000 0.968 384 R CB -0.579 29.742 30.300 0.037 0.000 0.861 384 R HN 0.472 nan 8.270 nan 0.000 0.440 385 D N 0.605 121.003 120.400 -0.003 0.000 2.117 385 D HA -0.156 4.482 4.640 -0.002 0.000 0.198 385 D C 1.798 178.066 176.300 -0.054 0.000 0.982 385 D CA 0.647 54.633 54.000 -0.023 0.000 0.828 385 D CB 0.070 40.861 40.800 -0.015 0.000 0.967 385 D HN 0.043 nan 8.370 nan 0.000 0.464 386 L N -0.080 121.109 121.223 -0.056 0.000 2.017 386 L HA -0.084 4.254 4.340 -0.002 0.000 0.208 386 L C 2.193 178.920 176.870 -0.239 0.000 1.073 386 L CA 1.399 56.179 54.840 -0.100 0.000 0.745 386 L CB -0.605 41.426 42.059 -0.047 0.000 0.894 386 L HN 0.018 nan 8.230 nan 0.000 0.432 387 V N -0.304 119.456 119.914 -0.256 0.000 2.343 387 V HA -0.323 3.796 4.120 -0.002 0.000 0.247 387 V C 2.605 178.525 176.094 -0.289 0.000 1.051 387 V CA 2.066 64.097 62.300 -0.448 0.000 1.036 387 V CB -0.693 31.009 31.823 -0.200 0.000 0.654 387 V HN 0.566 nan 8.190 nan 0.000 0.451 388 Q N -0.425 119.288 119.800 -0.146 0.000 2.061 388 Q HA -0.222 4.117 4.340 -0.002 0.000 0.204 388 Q C 2.516 178.461 176.000 -0.092 0.000 0.984 388 Q CA 1.779 57.529 55.803 -0.089 0.000 0.846 388 Q CB -0.214 28.495 28.738 -0.049 0.000 0.902 388 Q HN 0.563 nan 8.270 nan 0.000 0.421 389 R N 0.070 120.511 120.500 -0.098 0.000 2.115 389 R HA -0.095 4.244 4.340 -0.002 0.000 0.230 389 R C 2.094 178.346 176.300 -0.080 0.000 1.111 389 R CA 0.827 56.883 56.100 -0.073 0.000 0.976 389 R CB 0.079 30.344 30.300 -0.058 0.000 0.870 389 R HN 0.223 nan 8.270 nan 0.000 0.445 390 E N -0.159 119.949 120.200 -0.153 0.000 2.051 390 E HA -0.108 4.241 4.350 -0.002 0.000 0.189 390 E C 2.148 178.721 176.600 -0.044 0.000 0.979 390 E CA 1.882 58.212 56.400 -0.116 0.000 0.803 390 E CB -0.265 29.272 29.700 -0.272 0.000 0.761 390 E HN 0.415 nan 8.360 nan 0.000 0.451 391 T N -1.388 113.114 114.554 -0.087 0.000 2.788 391 T HA -0.083 4.265 4.350 -0.002 0.000 0.268 391 T C 2.103 176.810 174.700 0.013 0.000 1.044 391 T CA 1.372 63.479 62.100 0.011 0.000 1.139 391 T CB -0.730 68.144 68.868 0.010 0.000 0.867 391 T HN 0.163 nan 8.240 nan 0.000 0.454 392 G N 1.972 110.766 108.800 -0.010 0.000 2.440 392 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.218 392 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.218 392 G C 1.637 176.541 174.900 0.007 0.000 1.154 392 G CA 0.717 45.816 45.100 -0.002 0.000 0.767 392 G HN 0.569 nan 8.290 nan 0.000 0.552 393 K N -0.277 120.128 120.400 0.008 0.000 2.442 393 K HA 0.082 4.401 4.320 -0.002 0.000 0.198 393 K C 0.860 177.475 176.600 0.025 0.000 1.044 393 K CA 0.079 56.376 56.287 0.016 0.000 0.948 393 K CB -0.147 32.365 32.500 0.020 0.000 0.762 393 K HN 0.307 nan 8.250 nan 0.000 0.472 394 L N 0.000 121.243 121.223 0.033 0.000 2.949 394 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 394 L CA 0.000 54.861 54.840 0.035 0.000 0.813 394 L CB 0.000 42.092 42.059 0.055 0.000 0.961 394 L HN 0.000 nan 8.230 nan 0.000 0.502