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 2z0y_1_B DATA FIRST_RESID 55 DATA SEQUENCE LRYRVLEERR PEREVGVEVV LYVALLKGDK LAEVVRAATE LGATRIQPLV DATA SEQUENCE TRHSVPKEXG EGKLRRLRAV ALEAAKQSGR VVVPEVLPPI PLKAVPQVAQ DATA SEQUENCE GLVAHVGATA RVREVLDPEK PLALAVGPEG GFAEEEVALL EARGFTPVSL DATA SEQUENCE GRRILRAETA ALALLALCTA GEGR 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 55 L HA 0.000 nan 4.340 nan 0.000 0.249 55 L C 0.000 176.885 176.870 0.024 0.000 1.165 55 L CA 0.000 54.861 54.840 0.035 0.000 0.813 55 L CB 0.000 42.096 42.059 0.062 0.000 0.961 56 R N 4.231 124.731 120.500 0.000 0.000 2.215 56 R HA 0.430 4.765 4.340 -0.009 0.000 0.336 56 R C -1.289 175.005 176.300 -0.010 0.000 0.996 56 R CA -0.558 55.503 56.100 -0.065 0.000 0.847 56 R CB 0.868 31.127 30.300 -0.069 0.000 1.127 56 R HN 0.444 nan 8.270 nan 0.000 0.465 57 Y N 0.122 120.422 120.300 -0.000 0.000 2.453 57 Y HA 0.626 5.171 4.550 -0.008 0.000 0.326 57 Y C -0.320 175.580 175.900 -0.000 0.000 1.186 57 Y CA -1.670 56.430 58.100 -0.000 0.000 1.200 57 Y CB 1.051 39.511 38.460 -0.000 0.000 1.247 57 Y HN 0.369 nan 8.280 nan 0.000 0.482 58 R N 1.635 122.300 120.500 0.274 0.000 2.532 58 R HA 0.567 4.902 4.340 -0.009 0.000 0.297 58 R C -1.875 174.541 176.300 0.194 0.000 0.984 58 R CA -0.905 55.293 56.100 0.163 0.000 0.884 58 R CB 1.780 32.117 30.300 0.063 0.000 1.182 58 R HN 0.790 nan 8.270 nan 0.000 0.442 59 V N 7.474 127.496 119.914 0.180 0.000 2.415 59 V HA -0.044 4.071 4.120 -0.009 0.000 0.252 59 V C 1.466 177.601 176.094 0.068 0.000 1.043 59 V CA 0.567 62.940 62.300 0.122 0.000 1.149 59 V CB -0.221 31.666 31.823 0.106 0.000 1.143 59 V HN 0.776 nan 8.190 nan 0.000 0.478 60 L N 2.513 123.769 121.223 0.055 0.000 2.313 60 L HA 0.237 4.572 4.340 -0.009 0.000 0.214 60 L C 0.973 177.857 176.870 0.024 0.000 1.119 60 L CA 0.855 55.716 54.840 0.035 0.000 0.809 60 L CB -0.069 42.007 42.059 0.029 0.000 0.933 60 L HN 0.726 nan 8.230 nan 0.000 0.449 61 E N -0.287 119.927 120.200 0.023 0.000 2.419 61 E HA 0.172 4.517 4.350 -0.009 0.000 0.285 61 E C -1.463 175.143 176.600 0.011 0.000 1.079 61 E CA -0.459 55.949 56.400 0.014 0.000 0.864 61 E CB 1.691 31.396 29.700 0.008 0.000 1.216 61 E HN 0.071 nan 8.360 nan 0.000 0.428 62 E N 2.347 122.553 120.200 0.010 0.000 2.249 62 E HA 0.644 4.989 4.350 -0.009 0.000 0.263 62 E C -0.959 175.642 176.600 0.001 0.000 0.950 62 E CA -0.618 55.786 56.400 0.006 0.000 0.827 62 E CB 1.283 30.989 29.700 0.011 0.000 1.220 62 E HN 0.557 nan 8.360 nan 0.000 0.411 63 R N 1.222 121.720 120.500 -0.002 0.000 2.829 63 R HA 0.339 4.674 4.340 -0.009 0.000 0.283 63 R C -1.151 175.145 176.300 -0.005 0.000 1.013 63 R CA -1.010 55.088 56.100 -0.003 0.000 0.848 63 R CB 0.427 30.724 30.300 -0.005 0.000 1.291 63 R HN 0.366 nan 8.270 nan 0.000 0.496 64 R N 1.157 121.654 120.500 -0.005 0.000 2.484 64 R HA 0.168 4.503 4.340 -0.009 0.000 0.293 64 R C -1.942 174.354 176.300 -0.008 0.000 1.023 64 R CA -1.158 54.939 56.100 -0.005 0.000 1.037 64 R CB -0.087 30.210 30.300 -0.004 0.000 0.951 64 R HN 0.372 nan 8.270 nan 0.000 0.418 65 P HA -0.091 nan 4.420 nan 0.000 0.264 65 P C -0.527 176.767 177.300 -0.010 0.000 1.183 65 P CA 0.056 63.149 63.100 -0.012 0.000 0.763 65 P CB 0.430 32.124 31.700 -0.011 0.000 0.807 66 E N 3.744 123.937 120.200 -0.012 0.000 2.502 66 E HA -0.077 4.268 4.350 -0.009 0.000 0.261 66 E C 0.065 176.659 176.600 -0.009 0.000 0.974 66 E CA 0.025 56.419 56.400 -0.011 0.000 0.936 66 E CB 0.639 30.332 29.700 -0.012 0.000 0.926 66 E HN 0.300 nan 8.360 nan 0.000 0.459 67 R N 1.272 121.768 120.500 -0.008 0.000 2.419 67 R HA 0.149 4.483 4.340 -0.009 0.000 0.235 67 R C -0.141 176.155 176.300 -0.007 0.000 0.899 67 R CA 0.048 56.144 56.100 -0.007 0.000 1.048 67 R CB 0.424 30.721 30.300 -0.006 0.000 1.182 67 R HN 0.571 nan 8.270 nan 0.000 0.544 68 E N 0.702 120.898 120.200 -0.007 0.000 2.318 68 E HA 0.111 4.456 4.350 -0.009 0.000 0.265 68 E C 1.236 177.831 176.600 -0.007 0.000 1.069 68 E CA -0.349 56.047 56.400 -0.007 0.000 0.893 68 E CB 1.802 31.498 29.700 -0.007 0.000 1.076 68 E HN -0.293 nan 8.360 nan 0.000 0.414 69 V N 1.195 121.105 119.914 -0.007 0.000 2.913 69 V HA -0.103 4.012 4.120 -0.009 0.000 0.260 69 V C 1.540 177.630 176.094 -0.007 0.000 1.098 69 V CA 1.928 64.224 62.300 -0.006 0.000 1.121 69 V CB -0.891 30.929 31.823 -0.005 0.000 0.714 69 V HN 0.972 nan 8.190 nan 0.000 0.487 70 G N 0.009 108.804 108.800 -0.007 0.000 2.659 70 G HA2 -0.242 3.713 3.960 -0.009 0.000 0.212 70 G HA3 -0.242 3.713 3.960 -0.009 0.000 0.212 70 G C 0.428 175.324 174.900 -0.008 0.000 1.226 70 G CA 0.329 45.425 45.100 -0.008 0.000 0.739 70 G HN 1.063 nan 8.290 nan 0.000 0.528 71 V N -1.623 118.286 119.914 -0.008 0.000 3.302 71 V HA 0.888 5.003 4.120 -0.009 0.000 0.316 71 V C 0.009 176.099 176.094 -0.008 0.000 1.111 71 V CA -1.119 61.176 62.300 -0.008 0.000 1.029 71 V CB 1.704 33.522 31.823 -0.010 0.000 1.170 71 V HN 0.224 nan 8.190 nan 0.000 0.452 72 E N 1.056 121.252 120.200 -0.007 0.000 2.229 72 E HA 0.465 4.810 4.350 -0.009 0.000 0.283 72 E C -0.994 175.602 176.600 -0.006 0.000 1.030 72 E CA -0.152 56.244 56.400 -0.006 0.000 0.836 72 E CB 1.520 31.218 29.700 -0.003 0.000 1.068 72 E HN 0.582 nan 8.360 nan 0.000 0.401 73 V N 4.009 123.918 119.914 -0.009 0.000 2.350 73 V HA 0.240 4.354 4.120 -0.009 0.000 0.285 73 V C -0.131 175.951 176.094 -0.020 0.000 1.014 73 V CA -0.817 61.480 62.300 -0.005 0.000 0.831 73 V CB 1.678 33.499 31.823 -0.003 0.000 1.000 73 V HN 0.326 nan 8.190 nan 0.000 0.433 74 V N 6.374 126.279 119.914 -0.016 0.000 2.334 74 V HA 0.393 4.508 4.120 -0.009 0.000 0.281 74 V C -0.271 175.770 176.094 -0.090 0.000 1.016 74 V CA -0.537 61.698 62.300 -0.108 0.000 0.832 74 V CB 1.654 33.382 31.823 -0.160 0.000 0.999 74 V HN 0.682 nan 8.190 nan 0.000 0.439 75 L N 6.697 127.853 121.223 -0.111 0.000 2.282 75 L HA 0.450 4.785 4.340 -0.009 0.000 0.287 75 L C -0.650 176.193 176.870 -0.045 0.000 1.075 75 L CA 0.098 54.938 54.840 -0.001 0.000 0.839 75 L CB 0.117 42.184 42.059 0.013 0.000 1.219 75 L HN 0.560 nan 8.230 nan 0.000 0.434 76 Y N 4.634 125.026 120.300 0.154 0.000 2.632 76 Y HA 0.327 4.872 4.550 -0.009 0.000 0.336 76 Y C 0.268 176.262 175.900 0.156 0.000 1.237 76 Y CA -0.072 58.117 58.100 0.149 0.000 1.595 76 Y CB 0.613 39.174 38.460 0.168 0.000 1.508 76 Y HN 0.386 nan 8.280 nan 0.000 0.480 77 V N 2.841 122.868 119.914 0.188 0.000 2.427 77 V HA 0.800 4.915 4.120 -0.009 0.000 0.286 77 V C 0.067 176.227 176.094 0.111 0.000 1.034 77 V CA -0.860 61.521 62.300 0.135 0.000 0.893 77 V CB 0.976 32.839 31.823 0.067 0.000 0.982 77 V HN 0.668 nan 8.190 nan 0.000 0.452 78 A N 6.660 129.529 122.820 0.082 0.000 2.388 78 A HA 0.578 4.893 4.320 -0.009 0.000 0.257 78 A C 0.062 177.662 177.584 0.025 0.000 1.095 78 A CA -0.471 51.604 52.037 0.064 0.000 0.791 78 A CB 0.099 19.116 19.000 0.029 0.000 1.029 78 A HN 0.966 nan 8.150 nan 0.000 0.489 79 L N 1.146 122.389 121.223 0.034 0.000 2.516 79 L HA 0.070 4.405 4.340 -0.009 0.000 0.288 79 L C 0.041 176.915 176.870 0.005 0.000 1.246 79 L CA 0.547 55.399 54.840 0.020 0.000 0.844 79 L CB -0.126 41.947 42.059 0.023 0.000 1.106 79 L HN 0.570 nan 8.230 nan 0.000 0.509 80 L N 1.656 122.879 121.223 0.000 0.000 2.283 80 L HA 0.522 4.857 4.340 -0.009 0.000 0.259 80 L C 0.017 176.885 176.870 -0.003 0.000 1.027 80 L CA -1.234 53.601 54.840 -0.007 0.000 0.828 80 L CB 1.584 43.634 42.059 -0.014 0.000 1.380 80 L HN 0.447 nan 8.230 nan 0.000 0.425 81 K N 0.552 120.949 120.400 -0.005 0.000 2.187 81 K HA 0.297 4.612 4.320 -0.009 0.000 0.247 81 K C 0.602 177.200 176.600 -0.003 0.000 1.019 81 K CA 1.099 57.384 56.287 -0.002 0.000 0.893 81 K CB 0.532 33.031 32.500 -0.003 0.000 1.025 81 K HN 0.786 nan 8.250 nan 0.000 0.500 82 G N 1.661 110.460 108.800 -0.002 0.000 2.578 82 G HA2 -0.331 3.624 3.960 -0.009 0.000 0.284 82 G HA3 -0.331 3.624 3.960 -0.009 0.000 0.284 82 G C 0.213 175.112 174.900 -0.002 0.000 1.283 82 G CA 0.657 45.756 45.100 -0.002 0.000 0.944 82 G HN 0.700 nan 8.290 nan 0.000 0.558 83 D N 0.089 120.488 120.400 -0.002 0.000 2.368 83 D HA 0.181 4.816 4.640 -0.009 0.000 0.218 83 D C 2.138 178.437 176.300 -0.002 0.000 1.112 83 D CA 0.461 54.460 54.000 -0.002 0.000 0.834 83 D CB -0.125 40.674 40.800 -0.001 0.000 0.953 83 D HN 0.535 nan 8.370 nan 0.000 0.505 84 K N 0.052 120.449 120.400 -0.004 0.000 2.034 84 K HA -0.175 4.140 4.320 -0.009 0.000 0.214 84 K C 2.079 178.677 176.600 -0.004 0.000 1.051 84 K CA 0.915 57.199 56.287 -0.005 0.000 0.931 84 K CB -0.200 32.295 32.500 -0.008 0.000 0.715 84 K HN 0.196 nan 8.250 nan 0.000 0.446 85 L N 0.713 121.934 121.223 -0.003 0.000 2.197 85 L HA -0.288 4.047 4.340 -0.009 0.000 0.215 85 L C 2.355 179.224 176.870 -0.001 0.000 1.095 85 L CA 1.148 55.987 54.840 -0.001 0.000 0.764 85 L CB -0.312 41.748 42.059 0.001 0.000 0.897 85 L HN 0.279 nan 8.230 nan 0.000 0.436 86 A N -0.322 122.497 122.820 -0.001 0.000 1.873 86 A HA -0.228 4.087 4.320 -0.009 0.000 0.215 86 A C 1.951 179.534 177.584 -0.002 0.000 1.186 86 A CA 1.679 53.715 52.037 -0.001 0.000 0.616 86 A CB -0.438 18.561 19.000 -0.001 0.000 0.823 86 A HN 0.465 nan 8.150 nan 0.000 0.442 87 E N -0.222 119.977 120.200 -0.002 0.000 2.153 87 E HA -0.093 4.252 4.350 -0.009 0.000 0.194 87 E C 1.863 178.462 176.600 -0.001 0.000 0.988 87 E CA 1.099 57.498 56.400 -0.002 0.000 0.811 87 E CB -0.389 29.309 29.700 -0.002 0.000 0.746 87 E HN 0.359 nan 8.360 nan 0.000 0.466 88 V N 0.092 120.005 119.914 -0.001 0.000 2.358 88 V HA -0.222 3.893 4.120 -0.009 0.000 0.246 88 V C 2.154 178.248 176.094 0.000 0.000 1.047 88 V CA 1.316 63.617 62.300 0.000 0.000 1.035 88 V CB -0.381 31.442 31.823 0.001 0.000 0.658 88 V HN 0.157 nan 8.190 nan 0.000 0.452 89 V N 0.349 120.262 119.914 -0.001 0.000 2.343 89 V HA -0.283 3.832 4.120 -0.009 0.000 0.247 89 V C 2.503 178.595 176.094 -0.003 0.000 1.051 89 V CA 2.474 64.772 62.300 -0.003 0.000 1.036 89 V CB -0.857 30.964 31.823 -0.004 0.000 0.654 89 V HN 0.553 nan 8.190 nan 0.000 0.451 90 R N 0.801 121.300 120.500 -0.003 0.000 2.082 90 R HA -0.161 4.174 4.340 -0.009 0.000 0.228 90 R C 2.382 178.681 176.300 -0.002 0.000 1.140 90 R CA 1.940 58.038 56.100 -0.002 0.000 0.920 90 R CB -0.752 29.547 30.300 -0.002 0.000 0.828 90 R HN 0.388 nan 8.270 nan 0.000 0.430 91 A N 0.708 123.528 122.820 -0.001 0.000 1.948 91 A HA -0.187 4.128 4.320 -0.009 0.000 0.220 91 A C 2.392 179.977 177.584 0.001 0.000 1.177 91 A CA 2.056 54.093 52.037 0.000 0.000 0.636 91 A CB -0.920 18.080 19.000 0.001 0.000 0.815 91 A HN 0.664 nan 8.150 nan 0.000 0.449 92 A N -1.433 121.387 122.820 0.001 0.000 1.969 92 A HA -0.018 4.296 4.320 -0.009 0.000 0.218 92 A C 2.274 179.857 177.584 -0.002 0.000 1.169 92 A CA 2.110 54.148 52.037 0.001 0.000 0.635 92 A CB -1.018 17.983 19.000 0.001 0.000 0.810 92 A HN 0.436 nan 8.150 nan 0.000 0.445 93 T N 0.801 115.352 114.554 -0.004 0.000 2.737 93 T HA -0.134 4.211 4.350 -0.009 0.000 0.265 93 T C 1.722 176.420 174.700 -0.004 0.000 1.038 93 T CA 1.581 63.678 62.100 -0.006 0.000 1.144 93 T CB -0.329 68.535 68.868 -0.006 0.000 0.866 93 T HN 0.881 nan 8.240 nan 0.000 0.434 94 E N 1.173 121.371 120.200 -0.003 0.000 2.418 94 E HA 0.027 4.372 4.350 -0.009 0.000 0.197 94 E C 1.612 178.211 176.600 -0.001 0.000 1.026 94 E CA 0.520 56.919 56.400 -0.002 0.000 0.862 94 E CB -0.393 29.306 29.700 -0.002 0.000 0.799 94 E HN 0.421 nan 8.360 nan 0.000 0.518 95 L N 0.209 121.432 121.223 -0.000 0.000 2.592 95 L HA 0.250 4.584 4.340 -0.009 0.000 0.227 95 L C 1.344 178.214 176.870 0.000 0.000 1.127 95 L CA 0.477 55.318 54.840 0.001 0.000 0.884 95 L CB 0.234 42.295 42.059 0.004 0.000 1.065 95 L HN 0.499 nan 8.230 nan 0.000 0.457 96 G N -0.424 108.374 108.800 -0.002 0.000 2.238 96 G HA2 -0.248 3.707 3.960 -0.009 0.000 0.217 96 G HA3 -0.248 3.707 3.960 -0.009 0.000 0.217 96 G C 0.561 175.458 174.900 -0.006 0.000 0.996 96 G CA -0.149 44.948 45.100 -0.004 0.000 0.632 96 G HN 0.446 nan 8.290 nan 0.000 0.503 97 A N 0.449 123.266 122.820 -0.006 0.000 2.586 97 A HA 0.492 4.807 4.320 -0.009 0.000 0.231 97 A C 1.586 179.160 177.584 -0.016 0.000 1.055 97 A CA 2.216 54.246 52.037 -0.011 0.000 0.756 97 A CB 0.149 19.142 19.000 -0.012 0.000 0.988 97 A HN 1.723 nan 8.150 nan 0.000 0.509 98 T N -1.468 113.072 114.554 -0.023 0.000 2.958 98 T HA 0.338 4.683 4.350 -0.009 0.000 0.256 98 T C 0.457 175.135 174.700 -0.035 0.000 0.983 98 T CA 0.269 62.354 62.100 -0.024 0.000 0.924 98 T CB 0.042 68.899 68.868 -0.019 0.000 1.136 98 T HN 0.786 nan 8.240 nan 0.000 0.506 99 R N 0.905 121.373 120.500 -0.054 0.000 2.531 99 R HA 0.559 4.893 4.340 -0.009 0.000 0.293 99 R C -1.877 174.351 176.300 -0.120 0.000 1.124 99 R CA -0.668 55.383 56.100 -0.083 0.000 0.945 99 R CB 1.105 31.346 30.300 -0.098 0.000 1.195 99 R HN 0.299 nan 8.270 nan 0.000 0.433 100 I N 4.135 124.647 120.570 -0.097 0.000 2.307 100 I HA 0.191 4.356 4.170 -0.009 0.000 0.289 100 I C -0.300 175.749 176.117 -0.114 0.000 1.021 100 I CA -0.671 60.571 61.300 -0.096 0.000 1.224 100 I CB 1.709 39.681 38.000 -0.047 0.000 1.376 100 I HN 0.452 nan 8.210 nan 0.000 0.470 101 Q N 9.410 129.096 119.800 -0.189 0.000 2.466 101 Q HA 0.422 4.757 4.340 -0.009 0.000 0.242 101 Q C -2.583 173.410 176.000 -0.010 0.000 1.046 101 Q CA -1.951 53.764 55.803 -0.146 0.000 0.841 101 Q CB 1.175 29.706 28.738 -0.345 0.000 1.193 101 Q HN 0.252 nan 8.270 nan 0.000 0.508 102 P HA 0.066 nan 4.420 nan 0.000 0.267 102 P C -0.956 176.399 177.300 0.093 0.000 1.200 102 P CA 0.273 63.405 63.100 0.053 0.000 0.772 102 P CB 0.638 32.357 31.700 0.032 0.000 0.855 103 L N 1.361 122.649 121.223 0.109 0.000 2.350 103 L HA 0.586 4.920 4.340 -0.009 0.000 0.260 103 L C -0.738 176.193 176.870 0.100 0.000 1.015 103 L CA -1.275 53.641 54.840 0.127 0.000 0.821 103 L CB 2.282 44.456 42.059 0.191 0.000 1.370 103 L HN -0.012 nan 8.230 nan 0.000 0.416 104 V N 0.273 120.242 119.914 0.092 0.000 2.378 104 V HA 0.529 4.644 4.120 -0.009 0.000 0.288 104 V C 0.128 176.278 176.094 0.094 0.000 1.016 104 V CA -0.420 61.925 62.300 0.076 0.000 0.840 104 V CB 1.410 33.264 31.823 0.053 0.000 0.994 104 V HN 0.942 nan 8.190 nan 0.000 0.431 105 T N 1.460 116.083 114.554 0.114 0.000 2.927 105 T HA 0.499 4.844 4.350 -0.009 0.000 0.286 105 T C 0.918 175.700 174.700 0.137 0.000 1.040 105 T CA -0.708 61.483 62.100 0.152 0.000 1.010 105 T CB 1.954 70.972 68.868 0.250 0.000 1.177 105 T HN 0.397 nan 8.240 nan 0.000 0.546 106 R N 0.148 120.753 120.500 0.174 0.000 2.133 106 R HA -0.193 4.142 4.340 -0.009 0.000 0.247 106 R C 1.298 177.654 176.300 0.093 0.000 1.151 106 R CA 2.153 58.344 56.100 0.152 0.000 0.971 106 R CB -1.126 29.317 30.300 0.239 0.000 0.866 106 R HN 0.859 nan 8.270 nan 0.000 0.447 107 H N -1.169 117.920 119.070 0.032 0.000 2.750 107 H HA 0.295 4.847 4.556 -0.006 0.000 0.263 107 H C -0.060 175.266 175.328 -0.002 0.000 0.964 107 H CA 0.629 56.683 56.048 0.010 0.000 1.205 107 H CB 0.225 29.987 29.762 -0.001 0.000 1.454 107 H HN 0.223 nan 8.280 nan 0.000 0.503 108 S N 1.278 117.046 115.700 0.113 0.000 2.571 108 S HA -0.015 4.450 4.470 -0.009 0.000 0.297 108 S C 1.575 176.195 174.600 0.034 0.000 1.234 108 S CA -0.188 58.045 58.200 0.055 0.000 1.120 108 S CB 0.317 63.548 63.200 0.051 0.000 0.923 108 S HN 0.063 nan 8.310 nan 0.000 0.504 109 V N 4.081 124.008 119.914 0.022 0.000 2.231 109 V HA -0.078 4.037 4.120 -0.009 0.000 0.250 109 V C -0.793 175.307 176.094 0.009 0.000 1.058 109 V CA 1.544 63.849 62.300 0.009 0.000 1.022 109 V CB -2.013 29.814 31.823 0.006 0.000 0.640 109 V HN 0.786 nan 8.190 nan 0.000 0.445 110 P HA 0.150 nan 4.420 nan 0.000 0.272 110 P C -0.171 177.139 177.300 0.017 0.000 1.230 110 P CA 0.103 63.210 63.100 0.012 0.000 0.788 110 P CB 0.873 32.580 31.700 0.012 0.000 0.949 111 K N -0.065 120.344 120.400 0.015 0.000 2.481 111 K HA 0.168 4.483 4.320 -0.009 0.000 0.210 111 K C 0.705 177.316 176.600 0.019 0.000 1.161 111 K CA 0.326 56.624 56.287 0.018 0.000 1.023 111 K CB 1.296 33.804 32.500 0.013 0.000 0.971 111 K HN 0.736 nan 8.250 nan 0.000 0.577 115 E N -0.280 119.923 120.200 0.004 0.000 2.331 115 E HA -0.116 4.229 4.350 -0.009 0.000 0.199 115 E C 2.210 178.812 176.600 0.003 0.000 1.008 115 E CA 1.722 58.124 56.400 0.003 0.000 0.843 115 E CB -0.299 29.402 29.700 0.003 0.000 0.761 115 E HN 0.626 nan 8.360 nan 0.000 0.507 116 G N 1.155 109.956 108.800 0.003 0.000 2.480 116 G HA2 -0.284 3.671 3.960 -0.009 0.000 0.216 116 G HA3 -0.284 3.671 3.960 -0.009 0.000 0.216 116 G C 1.555 176.456 174.900 0.002 0.000 1.200 116 G CA 0.891 45.993 45.100 0.002 0.000 0.782 116 G HN 0.185 nan 8.290 nan 0.000 0.554 117 K N -0.730 119.671 120.400 0.002 0.000 2.243 117 K HA 0.182 4.497 4.320 -0.009 0.000 0.201 117 K C 2.306 178.908 176.600 0.002 0.000 1.051 117 K CA 0.093 56.381 56.287 0.002 0.000 0.970 117 K CB -0.079 32.422 32.500 0.003 0.000 0.755 117 K HN 0.228 nan 8.250 nan 0.000 0.465 118 L N 1.449 122.673 121.223 0.003 0.000 2.044 118 L HA -0.089 4.246 4.340 -0.009 0.000 0.205 118 L C 2.245 179.116 176.870 0.001 0.000 1.075 118 L CA 1.611 56.452 54.840 0.002 0.000 0.747 118 L CB -0.336 41.724 42.059 0.003 0.000 0.903 118 L HN -0.006 nan 8.230 nan 0.000 0.435 119 R N -0.768 119.732 120.500 0.001 0.000 2.159 119 R HA -0.171 4.163 4.340 -0.009 0.000 0.237 119 R C 2.411 178.710 176.300 -0.000 0.000 1.131 119 R CA 1.256 57.356 56.100 0.000 0.000 0.982 119 R CB -0.102 30.198 30.300 0.000 0.000 0.868 119 R HN 0.360 nan 8.270 nan 0.000 0.453 120 R N 0.181 120.681 120.500 -0.000 0.000 2.070 120 R HA -0.108 4.226 4.340 -0.009 0.000 0.232 120 R C 2.412 178.711 176.300 -0.001 0.000 1.138 120 R CA 1.776 57.876 56.100 -0.000 0.000 0.936 120 R CB -0.416 29.884 30.300 0.000 0.000 0.839 120 R HN 0.207 nan 8.270 nan 0.000 0.429 121 L N 0.221 121.443 121.223 -0.001 0.000 1.956 121 L HA -0.260 4.075 4.340 -0.009 0.000 0.216 121 L C 2.540 179.408 176.870 -0.003 0.000 1.073 121 L CA 1.669 56.508 54.840 -0.002 0.000 0.762 121 L CB -0.574 41.484 42.059 -0.002 0.000 0.889 121 L HN 0.208 nan 8.230 nan 0.000 0.433 122 R N -0.221 120.277 120.500 -0.003 0.000 2.211 122 R HA -0.173 4.162 4.340 -0.009 0.000 0.240 122 R C 2.217 178.515 176.300 -0.004 0.000 1.144 122 R CA 1.154 57.251 56.100 -0.004 0.000 0.992 122 R CB -0.431 29.867 30.300 -0.004 0.000 0.869 122 R HN 0.451 nan 8.270 nan 0.000 0.462 123 A N 0.167 122.986 122.820 -0.003 0.000 1.975 123 A HA -0.005 4.310 4.320 -0.009 0.000 0.215 123 A C 2.167 179.749 177.584 -0.002 0.000 1.170 123 A CA 0.657 52.693 52.037 -0.002 0.000 0.656 123 A CB 0.142 19.141 19.000 -0.001 0.000 0.821 123 A HN 0.102 nan 8.150 nan 0.000 0.449 124 V N -0.402 119.510 119.914 -0.003 0.000 2.535 124 V HA -0.058 4.057 4.120 -0.009 0.000 0.246 124 V C 2.897 178.988 176.094 -0.003 0.000 1.045 124 V CA 1.441 63.740 62.300 -0.003 0.000 1.058 124 V CB -1.001 30.821 31.823 -0.002 0.000 0.689 124 V HN 0.528 nan 8.190 nan 0.000 0.461 125 A N 0.239 123.057 122.820 -0.004 0.000 1.898 125 A HA -0.135 4.180 4.320 -0.009 0.000 0.216 125 A C 2.236 179.816 177.584 -0.005 0.000 1.181 125 A CA 1.938 53.972 52.037 -0.006 0.000 0.620 125 A CB -0.475 18.521 19.000 -0.008 0.000 0.819 125 A HN 0.493 nan 8.150 nan 0.000 0.442 126 L N -0.555 120.665 121.223 -0.005 0.000 2.027 126 L HA -0.169 4.166 4.340 -0.009 0.000 0.206 126 L C 2.494 179.362 176.870 -0.004 0.000 1.074 126 L CA 2.352 57.190 54.840 -0.004 0.000 0.745 126 L CB -0.377 41.680 42.059 -0.004 0.000 0.898 126 L HN 0.630 nan 8.230 nan 0.000 0.433 127 E N 0.016 120.215 120.200 -0.003 0.000 2.038 127 E HA -0.288 4.057 4.350 -0.009 0.000 0.195 127 E C 2.107 178.706 176.600 -0.003 0.000 1.000 127 E CA 1.372 57.770 56.400 -0.002 0.000 0.803 127 E CB -0.218 29.480 29.700 -0.002 0.000 0.750 127 E HN 0.636 nan 8.360 nan 0.000 0.448 128 A N 1.415 124.234 122.820 -0.003 0.000 1.892 128 A HA -0.231 4.083 4.320 -0.009 0.000 0.218 128 A C 2.454 180.036 177.584 -0.003 0.000 1.188 128 A CA 2.359 54.395 52.037 -0.003 0.000 0.631 128 A CB -1.086 17.912 19.000 -0.003 0.000 0.822 128 A HN 0.472 nan 8.150 nan 0.000 0.447 129 A N -0.136 122.682 122.820 -0.004 0.000 1.884 129 A HA -0.282 4.033 4.320 -0.009 0.000 0.219 129 A C 2.097 179.679 177.584 -0.003 0.000 1.197 129 A CA 2.706 54.741 52.037 -0.004 0.000 0.637 129 A CB -0.579 18.418 19.000 -0.005 0.000 0.827 129 A HN 0.513 nan 8.150 nan 0.000 0.450 130 K N -0.759 119.639 120.400 -0.003 0.000 2.103 130 K HA -0.206 4.109 4.320 -0.009 0.000 0.207 130 K C 2.195 178.794 176.600 -0.002 0.000 1.048 130 K CA 1.974 58.259 56.287 -0.003 0.000 0.930 130 K CB -0.264 32.234 32.500 -0.002 0.000 0.716 130 K HN 0.512 nan 8.250 nan 0.000 0.444 131 Q N -0.242 119.557 119.800 -0.002 0.000 2.046 131 Q HA -0.083 4.251 4.340 -0.009 0.000 0.200 131 Q C 1.898 177.896 176.000 -0.002 0.000 0.975 131 Q CA 2.121 57.923 55.803 -0.002 0.000 0.836 131 Q CB -0.102 28.635 28.738 -0.002 0.000 0.896 131 Q HN 0.499 nan 8.270 nan 0.000 0.428 132 S N -1.798 113.901 115.700 -0.002 0.000 2.481 132 S HA 0.095 4.560 4.470 -0.009 0.000 0.231 132 S C 1.337 175.935 174.600 -0.003 0.000 0.996 132 S CA 0.564 58.762 58.200 -0.003 0.000 0.942 132 S CB 0.054 63.253 63.200 -0.003 0.000 0.768 132 S HN 0.585 nan 8.310 nan 0.000 0.520 133 G N 1.075 109.873 108.800 -0.003 0.000 2.140 133 G HA2 -0.203 3.752 3.960 -0.009 0.000 0.211 133 G HA3 -0.203 3.752 3.960 -0.009 0.000 0.211 133 G C -0.074 174.823 174.900 -0.004 0.000 1.013 133 G CA -0.325 44.773 45.100 -0.003 0.000 0.705 133 G HN 0.577 nan 8.290 nan 0.000 0.508 134 R N -0.891 119.606 120.500 -0.004 0.000 2.536 134 R HA 0.588 4.923 4.340 -0.009 0.000 0.279 134 R C 0.869 177.166 176.300 -0.004 0.000 1.001 134 R CA -0.448 55.650 56.100 -0.004 0.000 1.027 134 R CB 1.714 32.011 30.300 -0.005 0.000 1.096 134 R HN 0.105 nan 8.270 nan 0.000 0.502 135 V N 1.712 121.624 119.914 -0.005 0.000 3.427 135 V HA 0.116 4.231 4.120 -0.009 0.000 0.305 135 V C -0.296 175.795 176.094 -0.005 0.000 1.412 135 V CA 0.088 62.385 62.300 -0.004 0.000 1.086 135 V CB 1.058 32.879 31.823 -0.004 0.000 0.964 135 V HN 0.396 nan 8.190 nan 0.000 0.439 136 V N 1.022 120.933 119.914 -0.005 0.000 2.349 136 V HA 0.391 4.506 4.120 -0.009 0.000 0.284 136 V C -0.113 175.976 176.094 -0.007 0.000 1.014 136 V CA -0.575 61.721 62.300 -0.006 0.000 0.826 136 V CB 1.886 33.705 31.823 -0.007 0.000 1.009 136 V HN 0.080 nan 8.190 nan 0.000 0.431 137 V N 7.803 127.713 119.914 -0.007 0.000 2.488 137 V HA 0.245 4.360 4.120 -0.009 0.000 0.277 137 V C -1.788 174.300 176.094 -0.011 0.000 1.046 137 V CA -1.331 60.965 62.300 -0.008 0.000 0.986 137 V CB 1.236 33.055 31.823 -0.007 0.000 0.989 137 V HN 0.736 nan 8.190 nan 0.000 0.475 138 P HA 0.067 nan 4.420 nan 0.000 0.268 138 P C -0.355 176.934 177.300 -0.019 0.000 1.208 138 P CA -0.102 62.987 63.100 -0.018 0.000 0.777 138 P CB 0.484 32.173 31.700 -0.018 0.000 0.875 139 E N 1.560 121.745 120.200 -0.025 0.000 2.014 139 E HA 0.217 4.562 4.350 -0.009 0.000 0.275 139 E C -0.971 175.610 176.600 -0.030 0.000 0.997 139 E CA -0.507 55.879 56.400 -0.025 0.000 0.804 139 E CB 0.201 29.886 29.700 -0.025 0.000 1.090 139 E HN 0.073 nan 8.360 nan 0.000 0.401 140 V N 7.241 127.142 119.914 -0.022 0.000 2.276 140 V HA 0.118 4.233 4.120 -0.009 0.000 0.249 140 V C 0.483 176.568 176.094 -0.015 0.000 1.160 140 V CA -0.128 62.160 62.300 -0.021 0.000 1.042 140 V CB -0.529 31.286 31.823 -0.013 0.000 1.224 140 V HN 0.666 nan 8.190 nan 0.000 0.496 141 L N 6.520 127.731 121.223 -0.020 0.000 2.466 141 L HA 0.396 4.731 4.340 -0.009 0.000 0.257 141 L C -1.634 175.236 176.870 0.000 0.000 1.189 141 L CA -1.673 53.161 54.840 -0.009 0.000 0.813 141 L CB 0.661 42.714 42.059 -0.011 0.000 1.118 141 L HN 0.331 nan 8.230 nan 0.000 0.471 142 P HA 0.139 nan 4.420 nan 0.000 0.272 142 P C -2.603 174.711 177.300 0.024 0.000 1.223 142 P CA -1.376 61.733 63.100 0.014 0.000 0.784 142 P CB -0.089 31.619 31.700 0.014 0.000 0.923 143 P HA 0.084 nan 4.420 nan 0.000 0.267 143 P C -0.186 177.141 177.300 0.046 0.000 1.200 143 P CA 0.581 63.705 63.100 0.040 0.000 0.772 143 P CB 0.439 32.160 31.700 0.035 0.000 0.855 144 I N -2.000 118.607 120.570 0.062 0.000 3.095 144 I HA 0.625 4.790 4.170 -0.009 0.000 0.310 144 I C -3.094 173.060 176.117 0.061 0.000 1.196 144 I CA -3.683 57.653 61.300 0.061 0.000 0.985 144 I CB 2.066 40.111 38.000 0.075 0.000 1.250 144 I HN -0.008 nan 8.210 nan 0.000 0.446 145 P HA 0.119 nan 4.420 nan 0.000 0.269 145 P C 0.704 178.015 177.300 0.018 0.000 1.209 145 P CA -0.287 62.831 63.100 0.031 0.000 0.776 145 P CB 0.798 32.507 31.700 0.016 0.000 0.876 146 L N 3.884 125.113 121.223 0.011 0.000 2.187 146 L HA -0.230 4.105 4.340 -0.009 0.000 0.213 146 L C 1.780 178.583 176.870 -0.112 0.000 1.100 146 L CA 1.822 56.635 54.840 -0.045 0.000 0.765 146 L CB -0.524 41.514 42.059 -0.036 0.000 0.904 146 L HN 0.313 nan 8.230 nan 0.000 0.437 147 K N -0.694 119.664 120.400 -0.070 0.000 2.243 147 K HA 0.140 4.455 4.320 -0.009 0.000 0.201 147 K C 1.829 178.393 176.600 -0.059 0.000 1.051 147 K CA 0.831 57.071 56.287 -0.078 0.000 0.970 147 K CB -0.414 32.056 32.500 -0.049 0.000 0.755 147 K HN 0.257 nan 8.250 nan 0.000 0.465 148 A N 1.813 124.616 122.820 -0.028 0.000 2.216 148 A HA 0.069 4.384 4.320 -0.009 0.000 0.214 148 A C 0.806 178.391 177.584 0.001 0.000 1.160 148 A CA 0.266 52.303 52.037 -0.001 0.000 0.725 148 A CB -0.416 18.599 19.000 0.026 0.000 0.784 148 A HN 0.118 nan 8.150 nan 0.000 0.472 149 V N 3.226 123.106 119.914 -0.056 0.000 2.479 149 V HA 0.128 4.243 4.120 -0.009 0.000 0.281 149 V C -1.366 174.673 176.094 -0.093 0.000 1.031 149 V CA -1.314 60.916 62.300 -0.117 0.000 1.038 149 V CB 0.421 32.023 31.823 -0.367 0.000 0.981 149 V HN 0.402 nan 8.190 nan 0.000 0.478 150 P HA 0.133 nan 4.420 nan 0.000 0.293 150 P C -0.593 176.724 177.300 0.028 0.000 1.298 150 P CA -0.542 62.568 63.100 0.016 0.000 0.757 150 P CB 0.720 32.456 31.700 0.059 0.000 1.262 151 Q N -0.700 119.120 119.800 0.034 0.000 2.299 151 Q HA 0.388 4.723 4.340 -0.009 0.000 0.246 151 Q C -0.485 175.532 176.000 0.029 0.000 0.935 151 Q CA -0.372 55.454 55.803 0.039 0.000 0.887 151 Q CB 1.186 29.934 28.738 0.017 0.000 1.223 151 Q HN 0.187 nan 8.270 nan 0.000 0.439 152 V N 0.898 120.806 119.914 -0.011 0.000 2.735 152 V HA 0.345 4.460 4.120 -0.009 0.000 0.310 152 V C 0.726 176.758 176.094 -0.104 0.000 1.061 152 V CA -0.336 61.911 62.300 -0.088 0.000 0.913 152 V CB 1.582 33.242 31.823 -0.271 0.000 1.005 152 V HN 0.944 nan 8.190 nan 0.000 0.428 153 A N 2.593 125.366 122.820 -0.079 0.000 1.933 153 A HA -0.050 4.265 4.320 -0.009 0.000 0.218 153 A C 0.935 178.461 177.584 -0.097 0.000 1.175 153 A CA 1.371 53.368 52.037 -0.067 0.000 0.628 153 A CB -0.045 18.928 19.000 -0.045 0.000 0.814 153 A HN 0.801 nan 8.150 nan 0.000 0.444 154 Q N -1.367 118.347 119.800 -0.144 0.000 2.263 154 Q HA 0.503 4.837 4.340 -0.009 0.000 0.266 154 Q C -0.994 174.819 176.000 -0.312 0.000 1.002 154 Q CA -0.263 55.438 55.803 -0.169 0.000 0.790 154 Q CB 1.774 30.448 28.738 -0.106 0.000 1.272 154 Q HN 0.363 nan 8.270 nan 0.000 0.435 155 G N 3.318 111.872 108.800 -0.410 0.000 2.591 155 G HA2 0.680 4.634 3.960 -0.009 0.000 0.306 155 G HA3 0.680 4.634 3.960 -0.009 0.000 0.306 155 G C -1.442 173.272 174.900 -0.311 0.000 1.334 155 G CA -0.478 44.166 45.100 -0.760 0.000 0.981 155 G HN 0.522 nan 8.290 nan 0.000 0.491 156 L N 1.986 123.132 121.223 -0.128 0.000 2.376 156 L HA 0.611 4.946 4.340 -0.009 0.000 0.275 156 L C -0.674 176.353 176.870 0.260 0.000 0.987 156 L CA -1.143 53.745 54.840 0.081 0.000 0.828 156 L CB 2.083 44.174 42.059 0.053 0.000 1.249 156 L HN 0.374 nan 8.230 nan 0.000 0.409 157 V N 3.117 123.193 119.914 0.271 0.000 2.487 157 V HA 0.720 4.835 4.120 -0.009 0.000 0.298 157 V C 0.141 176.374 176.094 0.232 0.000 1.028 157 V CA -0.397 62.077 62.300 0.289 0.000 0.860 157 V CB 1.884 33.843 31.823 0.226 0.000 0.991 157 V HN 0.820 nan 8.190 nan 0.000 0.427 158 A N 5.161 128.120 122.820 0.231 0.000 2.438 158 A HA 0.463 4.778 4.320 -0.009 0.000 0.280 158 A C -0.367 177.352 177.584 0.226 0.000 1.160 158 A CA 0.234 52.378 52.037 0.178 0.000 0.821 158 A CB -0.560 18.511 19.000 0.120 0.000 1.101 158 A HN 1.190 nan 8.150 nan 0.000 0.515 159 H N 2.430 121.550 119.070 0.084 0.000 2.800 159 H HA 0.389 4.947 4.556 0.002 0.000 0.322 159 H C 0.577 175.930 175.328 0.041 0.000 0.979 159 H CA -0.542 55.548 56.048 0.070 0.000 1.277 159 H CB 1.202 31.003 29.762 0.066 0.000 1.484 159 H HN 0.207 nan 8.280 nan 0.000 0.512 160 V N 3.374 123.085 119.914 -0.338 0.000 2.794 160 V HA -0.140 3.975 4.120 -0.009 0.000 0.260 160 V C 1.761 177.659 176.094 -0.326 0.000 1.103 160 V CA 2.080 64.217 62.300 -0.272 0.000 1.125 160 V CB -0.576 31.120 31.823 -0.212 0.000 0.702 160 V HN 0.921 nan 8.190 nan 0.000 0.494 161 G N -0.700 107.697 108.800 -0.672 0.000 4.294 161 G HA2 0.629 4.584 3.960 -0.009 0.000 0.301 161 G HA3 0.629 4.584 3.960 -0.009 0.000 0.301 161 G C -0.106 174.843 174.900 0.082 0.000 1.321 161 G CA 0.630 45.572 45.100 -0.263 0.000 1.190 161 G HN 0.588 nan 8.290 nan 0.000 0.600 162 A N -0.340 122.523 122.820 0.072 0.000 2.485 162 A HA 0.854 5.169 4.320 -0.009 0.000 0.292 162 A C 0.829 178.449 177.584 0.060 0.000 1.147 162 A CA 0.147 52.261 52.037 0.128 0.000 0.750 162 A CB 1.282 20.387 19.000 0.174 0.000 1.331 162 A HN 0.492 nan 8.150 nan 0.000 0.419 163 T N -2.652 111.935 114.554 0.055 0.000 2.969 163 T HA 0.489 4.834 4.350 -0.009 0.000 0.258 163 T C 0.790 175.509 174.700 0.032 0.000 0.962 163 T CA 0.792 62.913 62.100 0.035 0.000 0.903 163 T CB -0.324 68.561 68.868 0.028 0.000 1.177 163 T HN 1.616 nan 8.240 nan 0.000 0.511 164 A N 2.378 125.222 122.820 0.040 0.000 2.491 164 A HA 0.544 4.859 4.320 -0.009 0.000 0.261 164 A C 0.351 177.954 177.584 0.033 0.000 1.101 164 A CA -0.385 51.672 52.037 0.033 0.000 0.772 164 A CB -0.075 18.946 19.000 0.035 0.000 1.043 164 A HN 0.530 nan 8.150 nan 0.000 0.501 165 R N 2.002 122.517 120.500 0.024 0.000 2.500 165 R HA 0.313 4.648 4.340 -0.009 0.000 0.275 165 R C 1.001 177.314 176.300 0.022 0.000 1.051 165 R CA -0.732 55.382 56.100 0.023 0.000 1.088 165 R CB 0.963 31.273 30.300 0.016 0.000 1.063 165 R HN 0.486 nan 8.270 nan 0.000 0.511 166 V N 2.312 122.240 119.914 0.023 0.000 2.490 166 V HA -0.242 3.873 4.120 -0.009 0.000 0.250 166 V C 1.934 178.036 176.094 0.013 0.000 1.061 166 V CA 1.949 64.261 62.300 0.021 0.000 1.064 166 V CB -0.728 31.109 31.823 0.023 0.000 0.670 166 V HN 0.726 nan 8.190 nan 0.000 0.461 167 R N 0.446 120.953 120.500 0.011 0.000 2.346 167 R HA 0.094 4.429 4.340 -0.009 0.000 0.225 167 R C 0.917 177.221 176.300 0.006 0.000 0.987 167 R CA 0.610 56.714 56.100 0.007 0.000 1.106 167 R CB -0.199 30.104 30.300 0.006 0.000 1.090 167 R HN 0.531 nan 8.270 nan 0.000 0.502 168 E N -0.098 120.106 120.200 0.007 0.000 2.606 168 E HA 0.082 4.427 4.350 -0.009 0.000 0.224 168 E C 0.613 177.216 176.600 0.005 0.000 0.930 168 E CA -0.021 56.383 56.400 0.006 0.000 1.125 168 E CB 1.350 31.055 29.700 0.009 0.000 1.123 168 E HN 0.145 nan 8.360 nan 0.000 0.522 169 V N 0.362 120.279 119.914 0.004 0.000 3.350 169 V HA 0.094 4.209 4.120 -0.009 0.000 0.246 169 V C 0.449 176.539 176.094 -0.006 0.000 1.363 169 V CA -0.241 62.059 62.300 0.000 0.000 1.162 169 V CB 0.478 32.304 31.823 0.005 0.000 0.947 169 V HN 0.142 nan 8.190 nan 0.000 0.454 170 L N 2.250 123.471 121.223 -0.004 0.000 2.514 170 L HA 0.221 4.556 4.340 -0.009 0.000 0.280 170 L C -0.182 176.681 176.870 -0.011 0.000 1.223 170 L CA 1.129 55.965 54.840 -0.008 0.000 0.864 170 L CB 0.111 42.168 42.059 -0.002 0.000 1.118 170 L HN 0.202 nan 8.230 nan 0.000 0.494 171 D N 6.532 126.922 120.400 -0.016 0.000 2.420 171 D HA 0.283 4.918 4.640 -0.009 0.000 0.255 171 D C -1.912 174.379 176.300 -0.015 0.000 1.185 171 D CA -1.650 52.340 54.000 -0.016 0.000 0.904 171 D CB 1.678 42.465 40.800 -0.021 0.000 1.102 171 D HN 0.382 nan 8.370 nan 0.000 0.534 172 P HA -0.193 nan 4.420 nan 0.000 0.216 172 P C 0.887 178.180 177.300 -0.011 0.000 1.150 172 P CA 1.185 64.279 63.100 -0.010 0.000 0.843 172 P CB 0.790 32.485 31.700 -0.008 0.000 0.787 173 E N 0.349 120.542 120.200 -0.012 0.000 2.031 173 E HA -0.102 4.243 4.350 -0.009 0.000 0.193 173 E C 0.904 177.496 176.600 -0.014 0.000 0.994 173 E CA 0.981 57.374 56.400 -0.012 0.000 0.800 173 E CB -0.340 29.353 29.700 -0.011 0.000 0.752 173 E HN 0.383 nan 8.360 nan 0.000 0.447 174 K N 1.722 122.112 120.400 -0.017 0.000 2.230 174 K HA 0.096 4.411 4.320 -0.009 0.000 0.253 174 K C -2.214 174.373 176.600 -0.022 0.000 1.008 174 K CA -1.426 54.848 56.287 -0.021 0.000 0.910 174 K CB -0.076 32.408 32.500 -0.027 0.000 0.994 174 K HN 0.019 nan 8.250 nan 0.000 0.495 175 P HA 0.087 nan 4.420 nan 0.000 0.274 175 P C -0.865 176.417 177.300 -0.030 0.000 1.260 175 P CA -0.135 62.953 63.100 -0.020 0.000 0.793 175 P CB 0.730 32.422 31.700 -0.014 0.000 1.048 176 L N -0.171 121.038 121.223 -0.023 0.000 2.422 176 L HA 0.693 5.028 4.340 -0.009 0.000 0.264 176 L C -1.104 175.758 176.870 -0.012 0.000 0.984 176 L CA -0.863 53.956 54.840 -0.034 0.000 0.819 176 L CB 1.988 44.035 42.059 -0.020 0.000 1.330 176 L HN 0.433 nan 8.230 nan 0.000 0.410 177 A N 5.491 128.279 122.820 -0.053 0.000 2.330 177 A HA 0.791 5.106 4.320 -0.009 0.000 0.313 177 A C -1.424 176.208 177.584 0.080 0.000 1.124 177 A CA -0.468 51.601 52.037 0.053 0.000 0.774 177 A CB 1.190 20.154 19.000 -0.059 0.000 1.198 177 A HN 0.632 nan 8.150 nan 0.000 0.465 178 L N 1.713 123.106 121.223 0.284 0.000 2.346 178 L HA 0.827 5.162 4.340 -0.009 0.000 0.274 178 L C 0.239 177.407 176.870 0.496 0.000 1.007 178 L CA -0.598 54.424 54.840 0.304 0.000 0.818 178 L CB 2.159 44.325 42.059 0.179 0.000 1.284 178 L HN 0.800 nan 8.230 nan 0.000 0.424 179 A N 2.922 126.026 122.820 0.474 0.000 2.393 179 A HA 0.889 5.203 4.320 -0.009 0.000 0.306 179 A C -1.185 176.654 177.584 0.425 0.000 1.050 179 A CA -0.509 51.802 52.037 0.456 0.000 0.724 179 A CB 1.879 21.036 19.000 0.263 0.000 1.248 179 A HN 0.384 nan 8.150 nan 0.000 0.424 180 V N 1.466 121.613 119.914 0.388 0.000 2.808 180 V HA 0.703 4.818 4.120 -0.009 0.000 0.308 180 V C 0.791 176.674 176.094 -0.353 0.000 1.099 180 V CA -0.146 62.223 62.300 0.116 0.000 0.920 180 V CB 1.920 33.770 31.823 0.046 0.000 1.014 180 V HN 1.298 nan 8.190 nan 0.000 0.425 181 G N 3.741 111.912 108.800 -1.049 0.000 2.557 181 G HA2 0.688 4.643 3.960 -0.009 0.000 0.292 181 G HA3 0.688 4.643 3.960 -0.009 0.000 0.292 181 G C -2.499 172.061 174.900 -0.568 0.000 1.237 181 G CA -1.112 43.081 45.100 -1.513 0.000 0.978 181 G HN 0.554 nan 8.290 nan 0.000 0.498 182 P HA 0.266 nan 4.420 nan 0.000 0.312 182 P C 0.106 177.322 177.300 -0.140 0.000 1.308 182 P CA -0.256 62.739 63.100 -0.175 0.000 0.743 182 P CB 1.226 32.876 31.700 -0.084 0.000 1.364 183 E N -0.441 119.716 120.200 -0.071 0.000 2.171 183 E HA -0.107 4.238 4.350 -0.009 0.000 0.197 183 E C 1.912 178.482 176.600 -0.049 0.000 0.997 183 E CA 1.994 58.364 56.400 -0.050 0.000 0.810 183 E CB -1.163 28.525 29.700 -0.020 0.000 0.738 183 E HN 0.671 nan 8.360 nan 0.000 0.467 184 G N -0.690 108.089 108.800 -0.034 0.000 3.141 184 G HA2 0.358 4.313 3.960 -0.009 0.000 0.218 184 G HA3 0.358 4.313 3.960 -0.009 0.000 0.218 184 G C 0.695 175.456 174.900 -0.232 0.000 1.170 184 G CA 0.038 45.115 45.100 -0.038 0.000 0.769 184 G HN 0.490 nan 8.290 nan 0.000 0.546 185 G N -0.329 108.332 108.800 -0.231 0.000 2.907 185 G HA2 -0.228 3.726 3.960 -0.009 0.000 0.242 185 G HA3 -0.228 3.726 3.960 -0.009 0.000 0.242 185 G C -0.024 174.681 174.900 -0.326 0.000 1.448 185 G CA -0.471 44.444 45.100 -0.308 0.000 0.911 185 G HN 0.290 nan 8.290 nan 0.000 0.553 186 F N 0.481 120.367 119.950 -0.108 0.000 2.399 186 F HA 0.532 5.051 4.527 -0.013 0.000 0.313 186 F C 1.278 176.997 175.800 -0.136 0.000 1.202 186 F CA 0.084 58.026 58.000 -0.097 0.000 1.192 186 F CB 0.882 39.852 39.000 -0.050 0.000 1.256 186 F HN 0.766 nan 8.300 nan 0.000 0.558 187 A N 0.518 123.430 122.820 0.153 0.000 2.306 187 A HA 0.327 4.641 4.320 -0.009 0.000 0.330 187 A C 0.825 178.442 177.584 0.056 0.000 1.146 187 A CA -0.640 51.438 52.037 0.067 0.000 0.827 187 A CB 0.778 19.844 19.000 0.110 0.000 1.178 187 A HN 0.762 nan 8.150 nan 0.000 0.490 188 E N 0.766 120.994 120.200 0.047 0.000 2.333 188 E HA -0.201 4.143 4.350 -0.009 0.000 0.200 188 E C 1.414 178.001 176.600 -0.021 0.000 1.010 188 E CA 1.546 57.959 56.400 0.021 0.000 0.841 188 E CB 0.174 29.894 29.700 0.032 0.000 0.757 188 E HN 0.810 nan 8.360 nan 0.000 0.508 189 E N 0.216 120.406 120.200 -0.016 0.000 2.364 189 E HA -0.053 4.292 4.350 -0.009 0.000 0.196 189 E C 1.337 177.887 176.600 -0.083 0.000 0.990 189 E CA 0.384 56.760 56.400 -0.041 0.000 0.886 189 E CB -0.134 29.555 29.700 -0.019 0.000 0.866 189 E HN 0.263 nan 8.360 nan 0.000 0.493 190 E N 0.945 121.093 120.200 -0.086 0.000 2.158 190 E HA -0.032 4.313 4.350 -0.009 0.000 0.191 190 E C 2.177 178.589 176.600 -0.315 0.000 0.982 190 E CA 1.027 57.316 56.400 -0.185 0.000 0.823 190 E CB 0.253 29.879 29.700 -0.123 0.000 0.766 190 E HN 0.065 nan 8.360 nan 0.000 0.468 191 V N 1.297 121.078 119.914 -0.223 0.000 2.379 191 V HA -0.189 3.926 4.120 -0.009 0.000 0.245 191 V C 2.291 178.247 176.094 -0.231 0.000 1.044 191 V CA 1.742 63.889 62.300 -0.256 0.000 1.036 191 V CB -0.546 31.156 31.823 -0.201 0.000 0.664 191 V HN 0.281 nan 8.190 nan 0.000 0.453 192 A N -0.637 122.081 122.820 -0.170 0.000 2.014 192 A HA -0.072 4.243 4.320 -0.009 0.000 0.218 192 A C 2.241 179.744 177.584 -0.135 0.000 1.163 192 A CA 1.393 53.352 52.037 -0.131 0.000 0.652 192 A CB -0.397 18.549 19.000 -0.091 0.000 0.808 192 A HN 0.476 nan 8.150 nan 0.000 0.449 193 L N -0.655 120.467 121.223 -0.168 0.000 2.072 193 L HA -0.088 4.247 4.340 -0.009 0.000 0.205 193 L C 2.412 179.147 176.870 -0.224 0.000 1.079 193 L CA 1.107 55.842 54.840 -0.175 0.000 0.752 193 L CB -0.221 41.724 42.059 -0.190 0.000 0.906 193 L HN 0.402 nan 8.230 nan 0.000 0.436 194 L N -0.442 120.576 121.223 -0.342 0.000 2.093 194 L HA -0.219 4.116 4.340 -0.009 0.000 0.208 194 L C 2.488 179.274 176.870 -0.140 0.000 1.085 194 L CA 1.091 55.656 54.840 -0.460 0.000 0.755 194 L CB -0.442 41.176 42.059 -0.734 0.000 0.904 194 L HN 0.291 nan 8.230 nan 0.000 0.435 195 E N 0.893 121.025 120.200 -0.114 0.000 2.110 195 E HA -0.219 4.126 4.350 -0.009 0.000 0.193 195 E C 2.046 178.640 176.600 -0.009 0.000 0.988 195 E CA 1.531 57.911 56.400 -0.032 0.000 0.804 195 E CB -0.080 29.576 29.700 -0.073 0.000 0.745 195 E HN 0.367 nan 8.360 nan 0.000 0.458 196 A N 0.225 123.020 122.820 -0.042 0.000 2.119 196 A HA -0.055 4.260 4.320 -0.009 0.000 0.217 196 A C 1.854 179.436 177.584 -0.002 0.000 1.153 196 A CA 0.870 52.890 52.037 -0.029 0.000 0.692 196 A CB -0.265 18.706 19.000 -0.049 0.000 0.799 196 A HN 0.065 nan 8.150 nan 0.000 0.458 197 R N -1.486 119.032 120.500 0.030 0.000 2.210 197 R HA 0.134 4.469 4.340 -0.009 0.000 0.203 197 R C 1.421 177.811 176.300 0.150 0.000 1.010 197 R CA 0.955 57.116 56.100 0.101 0.000 1.008 197 R CB -0.329 30.055 30.300 0.140 0.000 0.923 197 R HN 0.775 nan 8.270 nan 0.000 0.469 198 G N -0.088 108.802 108.800 0.149 0.000 2.260 198 G HA2 -0.200 3.755 3.960 -0.009 0.000 0.179 198 G HA3 -0.200 3.755 3.960 -0.009 0.000 0.179 198 G C -0.223 174.690 174.900 0.021 0.000 1.002 198 G CA -0.659 44.466 45.100 0.041 0.000 0.677 198 G HN 0.125 nan 8.290 nan 0.000 0.486 199 F N 3.051 122.950 119.950 -0.084 0.000 2.541 199 F HA 0.457 4.979 4.527 -0.008 0.000 0.378 199 F C 1.146 176.912 175.800 -0.056 0.000 1.068 199 F CA 0.378 58.336 58.000 -0.070 0.000 1.199 199 F CB 0.863 39.801 39.000 -0.104 0.000 1.091 199 F HN -0.113 nan 8.300 nan 0.000 0.555 200 T N 6.288 120.892 114.554 0.082 0.000 2.743 200 T HA 0.251 4.595 4.350 -0.009 0.000 0.293 200 T C -2.419 172.327 174.700 0.077 0.000 0.945 200 T CA -1.453 60.679 62.100 0.053 0.000 1.030 200 T CB 0.852 69.732 68.868 0.019 0.000 0.912 200 T HN 0.175 nan 8.240 nan 0.000 0.483 201 P HA 0.172 nan 4.420 nan 0.000 0.263 201 P C -0.740 176.624 177.300 0.107 0.000 1.195 201 P CA -0.227 62.929 63.100 0.093 0.000 0.762 201 P CB 0.356 32.083 31.700 0.045 0.000 0.799 202 V N 0.594 120.584 119.914 0.127 0.000 2.789 202 V HA 0.633 4.748 4.120 -0.009 0.000 0.311 202 V C -0.085 176.063 176.094 0.090 0.000 1.073 202 V CA -0.899 61.457 62.300 0.093 0.000 0.921 202 V CB 1.976 33.845 31.823 0.076 0.000 1.009 202 V HN 0.391 nan 8.190 nan 0.000 0.426 203 S N 2.725 118.462 115.700 0.061 0.000 2.584 203 S HA 0.668 5.133 4.470 -0.009 0.000 0.273 203 S C -0.002 174.617 174.600 0.032 0.000 1.311 203 S CA -0.559 57.665 58.200 0.040 0.000 1.034 203 S CB 0.585 63.801 63.200 0.026 0.000 0.939 203 S HN 0.777 nan 8.310 nan 0.000 0.513 204 L N 4.025 125.260 121.223 0.019 0.000 3.291 204 L HA 0.440 4.775 4.340 -0.009 0.000 0.307 204 L C 0.663 177.536 176.870 0.005 0.000 1.303 204 L CA -0.188 54.661 54.840 0.016 0.000 0.949 204 L CB -0.271 41.800 42.059 0.019 0.000 1.375 204 L HN 1.012 nan 8.230 nan 0.000 0.596 205 G N 1.606 110.407 108.800 0.002 0.000 2.592 205 G HA2 -0.177 3.778 3.960 -0.009 0.000 0.684 205 G HA3 -0.177 3.778 3.960 -0.009 0.000 0.684 205 G C -0.012 174.882 174.900 -0.009 0.000 1.291 205 G CA -0.367 44.732 45.100 -0.002 0.000 0.891 205 G HN 0.506 nan 8.290 nan 0.000 0.544 206 R N -0.464 120.030 120.500 -0.010 0.000 2.609 206 R HA 0.478 4.813 4.340 -0.009 0.000 0.326 206 R C 0.541 176.832 176.300 -0.016 0.000 1.090 206 R CA -0.257 55.835 56.100 -0.014 0.000 1.072 206 R CB 0.400 30.694 30.300 -0.010 0.000 1.330 206 R HN 0.472 nan 8.270 nan 0.000 0.572 207 R N 0.463 120.953 120.500 -0.016 0.000 2.795 207 R HA 0.451 4.786 4.340 -0.009 0.000 0.275 207 R C -0.669 175.618 176.300 -0.021 0.000 0.981 207 R CA -0.933 55.157 56.100 -0.017 0.000 0.917 207 R CB 2.127 32.419 30.300 -0.012 0.000 1.202 207 R HN 0.033 nan 8.270 nan 0.000 0.469 208 I N 3.648 124.204 120.570 -0.023 0.000 2.436 208 I HA 0.103 4.268 4.170 -0.009 0.000 0.289 208 I C -0.198 175.905 176.117 -0.023 0.000 1.083 208 I CA 0.095 61.379 61.300 -0.027 0.000 1.372 208 I CB 0.220 38.203 38.000 -0.027 0.000 1.408 208 I HN 0.248 nan 8.210 nan 0.000 0.516 209 L N 7.105 128.313 121.223 -0.025 0.000 2.309 209 L HA 0.487 4.822 4.340 -0.009 0.000 0.282 209 L C 0.652 177.506 176.870 -0.027 0.000 1.036 209 L CA -0.851 53.976 54.840 -0.020 0.000 0.806 209 L CB 1.131 43.181 42.059 -0.015 0.000 1.220 209 L HN 0.579 nan 8.230 nan 0.000 0.429 210 R N 1.031 121.517 120.500 -0.023 0.000 2.924 210 R HA -0.005 4.330 4.340 -0.009 0.000 0.272 210 R C 1.205 177.484 176.300 -0.035 0.000 1.012 210 R CA 0.428 56.512 56.100 -0.027 0.000 1.171 210 R CB 0.291 30.579 30.300 -0.020 0.000 1.086 210 R HN 0.855 nan 8.270 nan 0.000 0.489 211 A N 1.757 124.550 122.820 -0.044 0.000 1.933 211 A HA -0.188 4.127 4.320 -0.009 0.000 0.218 211 A C 1.756 179.319 177.584 -0.036 0.000 1.175 211 A CA 1.610 53.612 52.037 -0.058 0.000 0.628 211 A CB -0.297 18.661 19.000 -0.071 0.000 0.814 211 A HN 0.786 nan 8.150 nan 0.000 0.444 212 E N -0.547 119.638 120.200 -0.024 0.000 2.046 212 E HA -0.066 4.279 4.350 -0.009 0.000 0.190 212 E C 2.027 178.623 176.600 -0.007 0.000 0.982 212 E CA 1.609 58.002 56.400 -0.012 0.000 0.800 212 E CB -0.794 28.900 29.700 -0.010 0.000 0.756 212 E HN 0.480 nan 8.360 nan 0.000 0.449 213 T N 0.906 115.455 114.554 -0.009 0.000 2.720 213 T HA -0.208 4.137 4.350 -0.009 0.000 0.268 213 T C 1.969 176.669 174.700 0.000 0.000 1.037 213 T CA 1.459 63.556 62.100 -0.004 0.000 1.144 213 T CB -0.438 68.426 68.868 -0.007 0.000 0.864 213 T HN 0.300 nan 8.240 nan 0.000 0.444 214 A N 1.424 124.242 122.820 -0.003 0.000 1.877 214 A HA 0.165 4.479 4.320 -0.009 0.000 0.216 214 A C 2.672 180.269 177.584 0.021 0.000 1.186 214 A CA 1.850 53.891 52.037 0.006 0.000 0.620 214 A CB -1.163 17.834 19.000 -0.004 0.000 0.822 214 A HN 0.512 nan 8.150 nan 0.000 0.443 215 A N -0.128 122.703 122.820 0.019 0.000 1.877 215 A HA -0.059 4.255 4.320 -0.009 0.000 0.216 215 A C 2.181 179.784 177.584 0.030 0.000 1.186 215 A CA 1.584 53.642 52.037 0.034 0.000 0.620 215 A CB -0.653 18.363 19.000 0.027 0.000 0.822 215 A HN 0.483 nan 8.150 nan 0.000 0.443 216 L N -0.955 120.279 121.223 0.018 0.000 2.056 216 L HA -0.138 4.197 4.340 -0.009 0.000 0.207 216 L C 3.079 179.959 176.870 0.017 0.000 1.078 216 L CA 1.004 55.853 54.840 0.015 0.000 0.749 216 L CB -0.701 41.363 42.059 0.008 0.000 0.901 216 L HN 0.425 nan 8.230 nan 0.000 0.433 217 A N 0.207 123.037 122.820 0.016 0.000 1.902 217 A HA -0.210 4.105 4.320 -0.009 0.000 0.217 217 A C 2.230 179.828 177.584 0.024 0.000 1.181 217 A CA 1.621 53.668 52.037 0.017 0.000 0.623 217 A CB -0.613 18.396 19.000 0.014 0.000 0.818 217 A HN 0.315 nan 8.150 nan 0.000 0.443 218 L N -0.904 120.339 121.223 0.033 0.000 2.027 218 L HA -0.054 4.281 4.340 -0.009 0.000 0.206 218 L C 2.213 179.107 176.870 0.040 0.000 1.074 218 L CA 1.838 56.705 54.840 0.044 0.000 0.745 218 L CB -0.588 41.511 42.059 0.067 0.000 0.898 218 L HN 0.336 nan 8.230 nan 0.000 0.433 219 L N -0.189 121.057 121.223 0.037 0.000 2.131 219 L HA -0.074 4.261 4.340 -0.009 0.000 0.210 219 L C 2.445 179.326 176.870 0.020 0.000 1.092 219 L CA 1.966 56.824 54.840 0.030 0.000 0.759 219 L CB -1.059 41.016 42.059 0.026 0.000 0.903 219 L HN 0.298 nan 8.230 nan 0.000 0.435 220 A N -0.462 122.369 122.820 0.017 0.000 1.873 220 A HA -0.148 4.166 4.320 -0.009 0.000 0.215 220 A C 2.179 179.770 177.584 0.012 0.000 1.186 220 A CA 1.799 53.843 52.037 0.012 0.000 0.616 220 A CB -0.912 18.094 19.000 0.010 0.000 0.823 220 A HN 0.481 nan 8.150 nan 0.000 0.442 221 L N -0.824 120.407 121.223 0.015 0.000 2.349 221 L HA -0.223 4.111 4.340 -0.009 0.000 0.220 221 L C 1.982 178.859 176.870 0.012 0.000 1.130 221 L CA 0.786 55.634 54.840 0.014 0.000 0.791 221 L CB -0.616 41.454 42.059 0.018 0.000 0.918 221 L HN 0.495 nan 8.230 nan 0.000 0.444 222 C N -1.761 117.547 119.300 0.013 0.000 2.912 222 C HA 0.090 4.545 4.460 -0.009 0.000 0.274 222 C C 2.390 177.383 174.990 0.005 0.000 1.248 222 C CA 0.644 59.668 59.018 0.009 0.000 1.694 222 C CB -0.503 27.244 27.740 0.012 0.000 2.024 222 C HN 0.688 nan 8.230 nan 0.000 0.605 223 T N -1.945 112.612 114.554 0.005 0.000 3.393 223 T HA 0.274 4.619 4.350 -0.009 0.000 0.231 223 T C 2.053 176.754 174.700 0.001 0.000 0.983 223 T CA 0.850 62.952 62.100 0.002 0.000 1.272 223 T CB -0.749 68.120 68.868 0.003 0.000 1.214 223 T HN 0.118 nan 8.240 nan 0.000 0.368 224 A N 1.640 124.462 122.820 0.003 0.000 1.978 224 A HA 0.228 4.543 4.320 -0.009 0.000 0.220 224 A C 2.499 180.084 177.584 0.002 0.000 1.170 224 A CA 2.062 54.100 52.037 0.002 0.000 0.636 224 A CB -1.668 17.333 19.000 0.003 0.000 0.810 224 A HN 0.737 nan 8.150 nan 0.000 0.448 225 G N -0.865 107.937 108.800 0.003 0.000 2.408 225 G HA2 -0.116 3.839 3.960 -0.009 0.000 0.217 225 G HA3 -0.116 3.839 3.960 -0.009 0.000 0.217 225 G C 1.183 176.084 174.900 0.001 0.000 1.150 225 G CA 0.735 45.837 45.100 0.003 0.000 0.776 225 G HN 0.475 nan 8.290 nan 0.000 0.542 226 E N 0.596 120.796 120.200 0.000 0.000 2.445 226 E HA 0.153 4.498 4.350 -0.009 0.000 0.189 226 E C 1.620 178.219 176.600 -0.003 0.000 1.069 226 E CA 0.383 56.782 56.400 -0.002 0.000 0.871 226 E CB -0.175 29.524 29.700 -0.002 0.000 0.991 226 E HN 0.390 nan 8.360 nan 0.000 0.481 227 G N 2.813 111.611 108.800 -0.003 0.000 2.249 227 G HA2 -0.341 3.614 3.960 -0.009 0.000 0.273 227 G HA3 -0.341 3.614 3.960 -0.009 0.000 0.273 227 G C 0.282 175.179 174.900 -0.005 0.000 1.036 227 G CA 1.073 46.171 45.100 -0.004 0.000 0.824 227 G HN 0.404 nan 8.290 nan 0.000 0.504 228 R N 0.000 120.497 120.500 -0.005 0.000 2.786 228 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 228 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 228 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535