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 1tc0_1_A DATA FIRST_RESID 76 DATA SEQUENCE FAFQAEVNRM MKLIINSLYK NKEIFLRELI SNASDALDKI RLISLTDENA DATA SEQUENCE LAGNEELTVK IKCDKEKNLL HVTDTGVGMT REELVKNLGT IAKSGTSEFL DATA SEQUENCE NKMTEAQEDG QSTSELIGQF GVGFYSAFLV ADKVIVTSKH NNDTQHIWES DATA SEQUENCE DSNEFSVIAD PRGNTLGRGT TITLVLKEEA SDYLELDTIK NLVKKYSQFI DATA SEQUENCE NFPIYVWSSK TXXXGXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXKTVWDWEL MN 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 76 F HA 0.000 nan 4.527 nan 0.000 0.279 76 F C 0.000 175.791 175.800 -0.014 0.000 0.967 76 F CA 0.000 57.994 58.000 -0.011 0.000 1.383 76 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 77 A N 0.184 122.995 122.820 -0.016 0.000 1.969 77 A HA 0.247 4.567 4.320 0.000 0.000 0.218 77 A C 2.422 179.995 177.584 -0.019 0.000 1.169 77 A CA 2.505 54.531 52.037 -0.019 0.000 0.635 77 A CB -1.556 17.433 19.000 -0.018 0.000 0.810 77 A HN 1.842 nan 8.150 nan 0.000 0.445 78 F N -1.068 118.874 119.950 -0.014 0.000 2.084 78 F HA 0.053 4.580 4.527 0.000 0.000 0.296 78 F C 3.077 178.869 175.800 -0.013 0.000 1.111 78 F CA 2.501 60.493 58.000 -0.012 0.000 1.224 78 F CB -1.530 37.466 39.000 -0.007 0.000 0.991 78 F HN 0.569 nan 8.300 nan 0.000 0.471 79 Q N 0.131 119.926 119.800 -0.009 0.000 2.112 79 Q HA -0.038 4.302 4.340 0.000 0.000 0.206 79 Q C 2.477 178.463 176.000 -0.022 0.000 0.987 79 Q CA 2.561 58.361 55.803 -0.004 0.000 0.858 79 Q CB -1.690 27.051 28.738 0.006 0.000 0.905 79 Q HN 1.379 nan 8.270 nan 0.000 0.420 80 A N 0.476 123.277 122.820 -0.031 0.000 2.015 80 A HA 0.178 4.498 4.320 0.000 0.000 0.219 80 A C 2.292 179.836 177.584 -0.065 0.000 1.163 80 A CA 1.958 53.963 52.037 -0.053 0.000 0.646 80 A CB -0.714 18.259 19.000 -0.046 0.000 0.806 80 A HN 0.835 nan 8.150 nan 0.000 0.448 81 E N -0.495 119.676 120.200 -0.047 0.000 2.106 81 E HA -0.016 4.334 4.350 0.000 0.000 0.192 81 E C 1.968 178.536 176.600 -0.054 0.000 0.984 81 E CA 1.497 57.869 56.400 -0.046 0.000 0.806 81 E CB -1.007 28.675 29.700 -0.031 0.000 0.750 81 E HN 0.417 nan 8.360 nan 0.000 0.458 82 V N 1.446 121.331 119.914 -0.048 0.000 2.379 82 V HA -0.191 3.929 4.120 0.000 0.000 0.245 82 V C 2.452 178.485 176.094 -0.102 0.000 1.044 82 V CA 1.837 64.111 62.300 -0.044 0.000 1.036 82 V CB -0.587 31.230 31.823 -0.009 0.000 0.664 82 V HN 0.578 nan 8.190 nan 0.000 0.453 83 N N 1.182 119.793 118.700 -0.149 0.000 2.028 83 N HA -0.211 4.529 4.740 0.000 0.000 0.194 83 N C 2.003 177.300 175.510 -0.355 0.000 1.050 83 N CA 2.528 55.379 53.050 -0.332 0.000 0.848 83 N CB -0.392 37.943 38.487 -0.254 0.000 1.038 83 N HN 0.341 nan 8.380 nan 0.000 0.423 84 R N -0.009 120.362 120.500 -0.214 0.000 2.159 84 R HA -0.035 4.305 4.340 0.000 0.000 0.237 84 R C 2.085 178.304 176.300 -0.135 0.000 1.131 84 R CA 1.840 57.840 56.100 -0.166 0.000 0.982 84 R CB -1.316 28.916 30.300 -0.113 0.000 0.868 84 R HN 0.484 nan 8.270 nan 0.000 0.453 85 M N -0.721 118.808 119.600 -0.119 0.000 2.193 85 M HA 0.180 4.660 4.480 0.000 0.000 0.265 85 M C 2.231 178.482 176.300 -0.081 0.000 1.071 85 M CA 1.938 57.190 55.300 -0.080 0.000 1.140 85 M CB -0.112 32.455 32.600 -0.054 0.000 1.369 85 M HN 0.335 nan 8.290 nan 0.000 0.423 86 M N 0.281 119.816 119.600 -0.109 0.000 2.260 86 M HA -0.228 4.252 4.480 0.000 0.000 0.261 86 M C 1.454 177.723 176.300 -0.052 0.000 1.066 86 M CA 1.921 57.187 55.300 -0.057 0.000 1.082 86 M CB -0.295 32.255 32.600 -0.084 0.000 1.388 86 M HN 0.286 nan 8.290 nan 0.000 0.419 87 K N -1.132 119.200 120.400 -0.112 0.000 2.128 87 K HA 0.114 4.434 4.320 0.000 0.000 0.202 87 K C 2.147 178.694 176.600 -0.089 0.000 1.050 87 K CA 1.212 57.446 56.287 -0.087 0.000 0.966 87 K CB -0.815 31.660 32.500 -0.042 0.000 0.759 87 K HN 0.365 nan 8.250 nan 0.000 0.454 88 L N 1.276 122.459 121.223 -0.068 0.000 2.349 88 L HA -0.085 4.255 4.340 0.000 0.000 0.220 88 L C 2.176 179.022 176.870 -0.040 0.000 1.130 88 L CA 1.659 56.471 54.840 -0.046 0.000 0.791 88 L CB -1.102 40.933 42.059 -0.039 0.000 0.918 88 L HN 0.148 nan 8.230 nan 0.000 0.444 89 I N -1.072 119.469 120.570 -0.048 0.000 2.556 89 I HA -0.051 4.119 4.170 0.000 0.000 0.251 89 I C 2.536 178.621 176.117 -0.053 0.000 1.105 89 I CA 1.057 62.336 61.300 -0.035 0.000 1.436 89 I CB -0.580 37.408 38.000 -0.020 0.000 1.139 89 I HN 0.394 nan 8.210 nan 0.000 0.438 90 I N 1.386 121.887 120.570 -0.116 0.000 2.315 90 I HA -0.260 3.910 4.170 0.000 0.000 0.248 90 I C 1.810 177.847 176.117 -0.133 0.000 1.117 90 I CA 1.077 62.255 61.300 -0.204 0.000 1.404 90 I CB -0.522 37.145 38.000 -0.556 0.000 1.071 90 I HN 0.216 nan 8.210 nan 0.000 0.419 91 N N 0.590 119.217 118.700 -0.122 0.000 2.443 91 N HA -0.109 4.631 4.740 0.000 0.000 0.184 91 N C 1.769 177.320 175.510 0.069 0.000 1.037 91 N CA 0.920 53.962 53.050 -0.013 0.000 0.896 91 N CB -0.245 38.227 38.487 -0.024 0.000 0.959 91 N HN 0.199 nan 8.380 nan 0.000 0.442 92 S N 0.083 115.803 115.700 0.034 0.000 2.496 92 S HA 0.181 4.651 4.470 0.000 0.000 0.224 92 S C 1.697 176.329 174.600 0.054 0.000 0.996 92 S CA 0.128 58.355 58.200 0.044 0.000 0.927 92 S CB 0.141 63.350 63.200 0.016 0.000 0.774 92 S HN 0.295 nan 8.310 nan 0.000 0.524 93 L N -0.390 120.866 121.223 0.055 0.000 2.395 93 L HA 0.117 4.457 4.340 0.000 0.000 0.218 93 L C -0.170 176.664 176.870 -0.060 0.000 1.130 93 L CA 0.589 55.424 54.840 -0.009 0.000 0.826 93 L CB -0.267 41.762 42.059 -0.051 0.000 0.941 93 L HN 0.282 nan 8.230 nan 0.000 0.451 94 Y N 0.588 120.904 120.300 0.026 0.000 2.425 94 Y HA 0.116 4.666 4.550 0.000 0.000 0.347 94 Y C 1.291 177.231 175.900 0.068 0.000 0.976 94 Y CA -0.115 58.020 58.100 0.059 0.000 1.190 94 Y CB 0.881 39.386 38.460 0.077 0.000 1.136 94 Y HN -0.099 nan 8.280 nan 0.000 0.517 95 K N 2.015 122.500 120.400 0.140 0.000 2.067 95 K HA -0.030 4.290 4.320 0.000 0.000 0.203 95 K C 0.958 177.666 176.600 0.180 0.000 1.048 95 K CA 0.980 57.344 56.287 0.128 0.000 0.954 95 K CB 0.082 32.626 32.500 0.073 0.000 0.737 95 K HN 0.657 nan 8.250 nan 0.000 0.444 96 N N 2.379 121.203 118.700 0.208 0.000 3.229 96 N HA 0.069 4.809 4.740 0.000 0.000 0.275 96 N C 0.203 175.899 175.510 0.309 0.000 1.225 96 N CA -0.272 52.923 53.050 0.242 0.000 1.119 96 N CB -0.197 38.413 38.487 0.205 0.000 1.392 96 N HN 0.184 nan 8.380 nan 0.000 0.520 97 K N 0.082 120.673 120.400 0.318 0.000 2.555 97 K HA -0.126 4.194 4.320 0.000 0.000 0.193 97 K C 1.590 178.377 176.600 0.312 0.000 1.032 97 K CA 1.102 57.553 56.287 0.273 0.000 1.004 97 K CB 0.221 32.840 32.500 0.197 0.000 0.804 97 K HN 0.870 nan 8.250 nan 0.000 0.496 98 E N 1.964 122.389 120.200 0.376 0.000 2.267 98 E HA -0.226 4.124 4.350 0.000 0.000 0.197 98 E C 1.836 178.511 176.600 0.126 0.000 0.998 98 E CA 1.192 57.816 56.400 0.372 0.000 0.830 98 E CB -0.813 29.151 29.700 0.440 0.000 0.751 98 E HN 0.569 nan 8.360 nan 0.000 0.491 99 I N 0.073 120.705 120.570 0.103 0.000 2.657 99 I HA -0.219 3.951 4.170 0.000 0.000 0.261 99 I C 2.453 178.424 176.117 -0.243 0.000 1.212 99 I CA 1.147 62.367 61.300 -0.133 0.000 1.453 99 I CB -1.005 36.989 38.000 -0.009 0.000 1.092 99 I HN 0.115 nan 8.210 nan 0.000 0.452 100 F N 1.864 121.709 119.950 -0.175 0.000 2.126 100 F HA -0.195 4.332 4.527 0.000 0.000 0.299 100 F C 2.055 177.737 175.800 -0.197 0.000 1.096 100 F CA 1.450 59.323 58.000 -0.213 0.000 1.255 100 F CB -1.047 37.790 39.000 -0.272 0.000 0.997 100 F HN 0.096 nan 8.300 nan 0.000 0.479 101 L N 1.135 121.321 121.223 -1.728 0.000 2.083 101 L HA -0.104 4.236 4.340 0.000 0.000 0.209 101 L C 2.779 179.324 176.870 -0.541 0.000 1.083 101 L CA 1.773 55.904 54.840 -1.181 0.000 0.752 101 L CB -0.974 40.543 42.059 -0.902 0.000 0.899 101 L HN 0.316 nan 8.230 nan 0.000 0.433 102 R N -0.731 119.370 120.500 -0.667 0.000 2.081 102 R HA -0.162 4.178 4.340 0.000 0.000 0.235 102 R C 2.040 178.135 176.300 -0.342 0.000 1.131 102 R CA 1.560 57.237 56.100 -0.705 0.000 0.960 102 R CB -0.114 29.410 30.300 -1.293 0.000 0.856 102 R HN 0.402 nan 8.270 nan 0.000 0.436 103 E N 0.756 120.785 120.200 -0.284 0.000 2.106 103 E HA -0.172 4.178 4.350 0.000 0.000 0.192 103 E C 2.123 178.672 176.600 -0.085 0.000 0.984 103 E CA 0.976 57.293 56.400 -0.138 0.000 0.806 103 E CB -0.192 29.456 29.700 -0.087 0.000 0.750 103 E HN 0.433 nan 8.360 nan 0.000 0.458 104 L N 0.556 121.713 121.223 -0.110 0.000 2.093 104 L HA -0.127 4.213 4.340 0.000 0.000 0.208 104 L C 2.403 179.253 176.870 -0.035 0.000 1.085 104 L CA 0.543 55.358 54.840 -0.042 0.000 0.755 104 L CB -0.399 41.637 42.059 -0.038 0.000 0.904 104 L HN 0.104 nan 8.230 nan 0.000 0.435 105 I N -0.382 120.151 120.570 -0.061 0.000 2.142 105 I HA -0.283 3.887 4.170 0.000 0.000 0.240 105 I C 2.834 178.953 176.117 0.003 0.000 1.078 105 I CA 1.554 62.846 61.300 -0.013 0.000 1.343 105 I CB -1.222 36.783 38.000 0.008 0.000 1.046 105 I HN 0.245 nan 8.210 nan 0.000 0.405 106 S N 1.154 116.845 115.700 -0.015 0.000 2.374 106 S HA -0.242 4.228 4.470 0.000 0.000 0.227 106 S C 1.766 176.369 174.600 0.005 0.000 1.037 106 S CA 2.181 60.383 58.200 0.003 0.000 1.024 106 S CB -0.499 62.690 63.200 -0.018 0.000 0.861 106 S HN 0.529 nan 8.310 nan 0.000 0.456 107 N N 0.619 119.316 118.700 -0.005 0.000 2.188 107 N HA 0.023 4.763 4.740 0.000 0.000 0.184 107 N C 2.041 177.538 175.510 -0.022 0.000 1.018 107 N CA 0.910 53.954 53.050 -0.011 0.000 0.858 107 N CB -0.301 38.185 38.487 -0.001 0.000 0.989 107 N HN 0.509 nan 8.380 nan 0.000 0.426 108 A N 0.403 123.213 122.820 -0.017 0.000 1.898 108 A HA -0.135 4.185 4.320 0.000 0.000 0.216 108 A C 2.279 179.837 177.584 -0.043 0.000 1.181 108 A CA 1.511 53.526 52.037 -0.036 0.000 0.620 108 A CB -0.747 18.241 19.000 -0.020 0.000 0.819 108 A HN 0.254 nan 8.150 nan 0.000 0.442 109 S N -0.307 115.401 115.700 0.013 0.000 2.368 109 S HA -0.180 4.290 4.470 0.000 0.000 0.225 109 S C 1.652 176.288 174.600 0.059 0.000 1.030 109 S CA 1.716 59.962 58.200 0.077 0.000 0.999 109 S CB -0.498 62.775 63.200 0.121 0.000 0.844 109 S HN 0.568 nan 8.310 nan 0.000 0.459 110 D N 1.474 121.887 120.400 0.023 0.000 2.097 110 D HA 0.014 4.654 4.640 0.000 0.000 0.195 110 D C 2.258 178.544 176.300 -0.024 0.000 0.989 110 D CA 1.368 55.375 54.000 0.012 0.000 0.827 110 D CB -0.758 40.039 40.800 -0.005 0.000 0.966 110 D HN 0.472 nan 8.370 nan 0.000 0.456 111 A N 0.507 123.291 122.820 -0.060 0.000 1.940 111 A HA -0.131 4.189 4.320 0.000 0.000 0.219 111 A C 2.365 179.859 177.584 -0.150 0.000 1.176 111 A CA 0.994 52.975 52.037 -0.094 0.000 0.631 111 A CB -0.758 18.181 19.000 -0.102 0.000 0.814 111 A HN 0.214 nan 8.150 nan 0.000 0.446 112 L N -0.786 120.297 121.223 -0.233 0.000 2.109 112 L HA -0.137 4.203 4.340 0.000 0.000 0.207 112 L C 1.987 178.687 176.870 -0.284 0.000 1.086 112 L CA 1.203 55.745 54.840 -0.496 0.000 0.760 112 L CB -0.474 40.929 42.059 -1.093 0.000 0.910 112 L HN 0.297 nan 8.230 nan 0.000 0.437 113 D N 0.168 120.568 120.400 -0.000 0.000 2.178 113 D HA -0.148 4.492 4.640 0.000 0.000 0.202 113 D C 2.146 178.482 176.300 0.060 0.000 0.974 113 D CA 1.038 55.135 54.000 0.161 0.000 0.841 113 D CB 0.107 41.007 40.800 0.167 0.000 0.953 113 D HN 0.299 nan 8.370 nan 0.000 0.478 114 K N 0.136 120.534 120.400 -0.002 0.000 2.025 114 K HA -0.100 4.220 4.320 0.000 0.000 0.207 114 K C 2.087 178.669 176.600 -0.029 0.000 1.049 114 K CA 0.494 56.773 56.287 -0.014 0.000 0.933 114 K CB 0.017 32.500 32.500 -0.028 0.000 0.714 114 K HN 0.047 nan 8.250 nan 0.000 0.438 115 I N 1.307 121.837 120.570 -0.067 0.000 2.500 115 I HA -0.162 4.008 4.170 0.000 0.000 0.252 115 I C 2.256 178.350 176.117 -0.039 0.000 1.142 115 I CA 1.061 62.313 61.300 -0.080 0.000 1.451 115 I CB -0.116 37.807 38.000 -0.129 0.000 1.093 115 I HN -0.047 nan 8.210 nan 0.000 0.430 116 R N 0.652 121.149 120.500 -0.006 0.000 2.073 116 R HA -0.174 4.166 4.340 0.000 0.000 0.234 116 R C 2.122 178.457 176.300 0.057 0.000 1.134 116 R CA 2.108 58.251 56.100 0.073 0.000 0.952 116 R CB -1.299 29.144 30.300 0.238 0.000 0.850 116 R HN 0.378 nan 8.270 nan 0.000 0.433 117 L N 0.390 121.644 121.223 0.051 0.000 2.012 117 L HA -0.049 4.291 4.340 0.000 0.000 0.210 117 L C 2.166 179.046 176.870 0.016 0.000 1.073 117 L CA 1.822 56.683 54.840 0.035 0.000 0.748 117 L CB -0.501 41.576 42.059 0.030 0.000 0.891 117 L HN 0.360 nan 8.230 nan 0.000 0.431 118 I N -0.580 119.991 120.570 0.003 0.000 2.226 118 I HA -0.303 3.867 4.170 0.000 0.000 0.245 118 I C 2.548 178.662 176.117 -0.006 0.000 1.100 118 I CA 1.461 62.757 61.300 -0.007 0.000 1.374 118 I CB -0.499 37.487 38.000 -0.024 0.000 1.057 118 I HN 0.496 nan 8.210 nan 0.000 0.413 119 S N 1.023 116.721 115.700 -0.005 0.000 2.442 119 S HA -0.089 4.381 4.470 0.000 0.000 0.236 119 S C 1.821 176.425 174.600 0.007 0.000 1.007 119 S CA 0.783 58.982 58.200 -0.002 0.000 0.965 119 S CB -0.706 62.495 63.200 0.002 0.000 0.773 119 S HN 0.463 nan 8.310 nan 0.000 0.504 120 L N 0.710 121.940 121.223 0.012 0.000 2.610 120 L HA 0.093 4.433 4.340 0.000 0.000 0.232 120 L C 1.825 178.700 176.870 0.007 0.000 1.149 120 L CA 0.872 55.720 54.840 0.012 0.000 0.872 120 L CB -0.386 41.682 42.059 0.016 0.000 0.992 120 L HN 0.409 nan 8.230 nan 0.000 0.447 121 T N -3.149 111.408 114.554 0.005 0.000 2.966 121 T HA 0.069 4.419 4.350 0.000 0.000 0.254 121 T C -0.101 174.600 174.700 0.001 0.000 0.961 121 T CA -0.158 61.943 62.100 0.003 0.000 0.915 121 T CB 0.631 69.500 68.868 0.003 0.000 1.186 121 T HN 0.022 nan 8.240 nan 0.000 0.505 122 D N 1.426 121.825 120.400 -0.002 0.000 2.471 122 D HA 0.469 5.109 4.640 0.000 0.000 0.245 122 D C 0.797 177.094 176.300 -0.005 0.000 1.116 122 D CA -0.159 53.839 54.000 -0.004 0.000 0.853 122 D CB 1.489 42.284 40.800 -0.008 0.000 1.123 122 D HN 0.208 nan 8.370 nan 0.000 0.540 123 E N 3.186 123.384 120.200 -0.003 0.000 2.409 123 E HA -0.129 4.222 4.350 0.000 0.000 0.198 123 E C 0.881 177.478 176.600 -0.006 0.000 1.024 123 E CA 0.918 57.316 56.400 -0.003 0.000 0.861 123 E CB -0.487 29.213 29.700 -0.001 0.000 0.788 123 E HN 0.487 nan 8.360 nan 0.000 0.521 124 N N -0.732 117.963 118.700 -0.008 0.000 2.254 124 N HA 0.209 4.949 4.740 0.000 0.000 0.190 124 N C 1.986 177.484 175.510 -0.020 0.000 1.107 124 N CA 0.785 53.828 53.050 -0.011 0.000 0.869 124 N CB 0.646 39.128 38.487 -0.008 0.000 0.983 124 N HN 0.417 nan 8.380 nan 0.000 0.487 125 A N 1.278 124.083 122.820 -0.024 0.000 1.958 125 A HA -0.096 4.224 4.320 0.000 0.000 0.221 125 A C 1.912 179.465 177.584 -0.051 0.000 1.178 125 A CA 1.098 53.110 52.037 -0.041 0.000 0.642 125 A CB -0.543 18.432 19.000 -0.040 0.000 0.816 125 A HN 0.243 nan 8.150 nan 0.000 0.453 126 L N -1.054 120.147 121.223 -0.037 0.000 2.611 126 L HA 0.139 4.479 4.340 0.000 0.000 0.229 126 L C 2.578 179.428 176.870 -0.033 0.000 1.137 126 L CA 0.269 55.085 54.840 -0.039 0.000 0.901 126 L CB -0.390 41.654 42.059 -0.027 0.000 1.098 126 L HN 0.412 nan 8.230 nan 0.000 0.456 127 A N 1.082 123.885 122.820 -0.028 0.000 1.927 127 A HA -0.208 4.112 4.320 0.000 0.000 0.220 127 A C 2.349 179.920 177.584 -0.023 0.000 1.185 127 A CA 2.071 54.095 52.037 -0.021 0.000 0.639 127 A CB -1.045 17.945 19.000 -0.017 0.000 0.820 127 A HN 0.447 nan 8.150 nan 0.000 0.451 128 G N -1.790 106.992 108.800 -0.031 0.000 2.470 128 G HA2 0.011 3.971 3.960 0.000 0.000 0.220 128 G HA3 0.011 3.971 3.960 0.000 0.000 0.220 128 G C 0.520 175.400 174.900 -0.032 0.000 1.121 128 G CA 1.022 46.104 45.100 -0.030 0.000 0.766 128 G HN 0.583 nan 8.290 nan 0.000 0.553 129 N N -0.915 117.762 118.700 -0.038 0.000 3.343 129 N HA 0.018 4.758 4.740 0.000 0.000 0.225 129 N C 0.236 175.722 175.510 -0.039 0.000 1.096 129 N CA -0.419 52.608 53.050 -0.039 0.000 1.040 129 N CB 1.060 39.517 38.487 -0.050 0.000 1.611 129 N HN -0.124 nan 8.380 nan 0.000 0.689 130 E N 0.929 121.113 120.200 -0.027 0.000 2.216 130 E HA -0.065 4.285 4.350 0.000 0.000 0.192 130 E C 0.284 176.874 176.600 -0.015 0.000 0.988 130 E CA 0.605 56.994 56.400 -0.018 0.000 0.834 130 E CB 0.304 29.999 29.700 -0.007 0.000 0.772 130 E HN 0.764 nan 8.360 nan 0.000 0.479 131 E N 0.869 121.054 120.200 -0.024 0.000 2.374 131 E HA 0.232 4.582 4.350 0.000 0.000 0.260 131 E C -0.449 176.129 176.600 -0.037 0.000 1.101 131 E CA -0.177 56.212 56.400 -0.018 0.000 0.907 131 E CB 0.829 30.509 29.700 -0.034 0.000 1.014 131 E HN -0.058 nan 8.360 nan 0.000 0.427 132 L N 2.959 124.177 121.223 -0.008 0.000 2.454 132 L HA 0.356 4.696 4.340 0.000 0.000 0.258 132 L C -0.558 176.302 176.870 -0.016 0.000 1.025 132 L CA -0.395 54.399 54.840 -0.076 0.000 0.901 132 L CB 1.351 43.398 42.059 -0.020 0.000 1.210 132 L HN 0.840 nan 8.230 nan 0.000 0.457 133 T N -0.803 113.713 114.554 -0.064 0.000 2.787 133 T HA 0.768 5.118 4.350 0.000 0.000 0.297 133 T C -0.833 173.842 174.700 -0.041 0.000 1.221 133 T CA -0.775 61.337 62.100 0.021 0.000 1.006 133 T CB 2.388 71.308 68.868 0.087 0.000 1.328 133 T HN -0.046 nan 8.240 nan 0.000 0.509 134 V N 1.016 120.937 119.914 0.013 0.000 2.588 134 V HA 0.655 4.775 4.120 0.000 0.000 0.304 134 V C -0.708 175.391 176.094 0.008 0.000 1.042 134 V CA -0.806 61.489 62.300 -0.009 0.000 0.877 134 V CB 1.819 33.650 31.823 0.014 0.000 0.996 134 V HN 0.913 nan 8.190 nan 0.000 0.425 135 K N 5.203 125.566 120.400 -0.062 0.000 2.507 135 K HA 0.691 5.011 4.320 0.000 0.000 0.252 135 K C -1.397 175.279 176.600 0.127 0.000 0.943 135 K CA -0.439 55.762 56.287 -0.144 0.000 0.808 135 K CB 2.395 34.423 32.500 -0.787 0.000 1.142 135 K HN 0.538 nan 8.250 nan 0.000 0.426 136 I N 2.651 123.427 120.570 0.345 0.000 2.441 136 I HA 0.412 4.582 4.170 0.000 0.000 0.295 136 I C -0.473 175.969 176.117 0.543 0.000 0.994 136 I CA -0.754 60.774 61.300 0.379 0.000 1.144 136 I CB 1.773 39.945 38.000 0.286 0.000 1.314 136 I HN 0.442 nan 8.210 nan 0.000 0.445 137 K N 5.279 125.944 120.400 0.442 0.000 2.498 137 K HA 0.615 4.935 4.320 0.000 0.000 0.254 137 K C -1.769 175.028 176.600 0.329 0.000 0.933 137 K CA -0.459 56.068 56.287 0.399 0.000 0.806 137 K CB 2.079 34.727 32.500 0.247 0.000 1.301 137 K HN 0.700 nan 8.250 nan 0.000 0.432 138 C N 1.747 121.222 119.300 0.292 0.000 2.376 138 C HA 0.465 4.926 4.460 0.000 0.000 0.335 138 C C -0.576 174.506 174.990 0.153 0.000 1.229 138 C CA -0.520 58.625 59.018 0.213 0.000 1.867 138 C CB 0.829 28.696 27.740 0.212 0.000 2.319 138 C HN 0.809 nan 8.230 nan 0.000 0.515 139 D N 0.948 121.414 120.400 0.109 0.000 2.400 139 D HA 0.193 4.833 4.640 0.000 0.000 0.272 139 D C 0.869 177.192 176.300 0.038 0.000 1.220 139 D CA -0.301 53.739 54.000 0.066 0.000 0.897 139 D CB 0.362 41.228 40.800 0.110 0.000 1.134 139 D HN 0.484 nan 8.370 nan 0.000 0.507 140 K N 0.816 121.235 120.400 0.031 0.000 2.211 140 K HA -0.176 4.145 4.320 0.000 0.000 0.204 140 K C 1.081 177.689 176.600 0.013 0.000 1.047 140 K CA 1.047 57.351 56.287 0.028 0.000 0.935 140 K CB 0.469 32.988 32.500 0.031 0.000 0.728 140 K HN 0.249 nan 8.250 nan 0.000 0.452 141 E N 1.057 121.259 120.200 0.003 0.000 2.015 141 E HA -0.101 4.249 4.350 0.000 0.000 0.191 141 E C 1.471 178.075 176.600 0.005 0.000 0.991 141 E CA 1.343 57.743 56.400 -0.001 0.000 0.802 141 E CB 0.076 29.770 29.700 -0.010 0.000 0.759 141 E HN 0.162 nan 8.360 nan 0.000 0.447 142 K N 0.222 120.628 120.400 0.011 0.000 2.459 142 K HA 0.033 4.353 4.320 0.000 0.000 0.193 142 K C 0.137 176.740 176.600 0.005 0.000 1.030 142 K CA 0.539 56.834 56.287 0.013 0.000 1.026 142 K CB -0.066 32.451 32.500 0.029 0.000 0.809 142 K HN 0.085 nan 8.250 nan 0.000 0.504 143 N N 0.843 119.546 118.700 0.005 0.000 2.783 143 N HA -0.160 4.580 4.740 0.000 0.000 0.247 143 N C -1.386 174.108 175.510 -0.027 0.000 1.089 143 N CA 0.432 53.482 53.050 -0.001 0.000 0.690 143 N CB -1.481 37.004 38.487 -0.003 0.000 0.991 143 N HN 0.121 nan 8.380 nan 0.000 0.552 144 L N -0.315 120.881 121.223 -0.044 0.000 2.333 144 L HA 0.735 5.075 4.340 0.000 0.000 0.269 144 L C -0.318 176.444 176.870 -0.180 0.000 1.010 144 L CA -1.271 53.477 54.840 -0.155 0.000 0.818 144 L CB 1.603 43.520 42.059 -0.237 0.000 1.306 144 L HN 0.106 nan 8.230 nan 0.000 0.430 145 L N 2.156 123.227 121.223 -0.252 0.000 2.376 145 L HA 0.486 4.826 4.340 0.000 0.000 0.275 145 L C -0.953 175.793 176.870 -0.208 0.000 0.987 145 L CA -0.030 54.747 54.840 -0.106 0.000 0.828 145 L CB 0.989 43.072 42.059 0.040 0.000 1.249 145 L HN 0.425 nan 8.230 nan 0.000 0.409 146 H N 4.826 123.968 119.070 0.120 0.000 2.481 146 H HA 0.575 5.131 4.556 0.000 0.000 0.333 146 H C -1.021 174.385 175.328 0.129 0.000 1.066 146 H CA -0.633 55.479 56.048 0.108 0.000 1.209 146 H CB 2.151 31.966 29.762 0.089 0.000 1.445 146 H HN 0.362 nan 8.280 nan 0.000 0.488 147 V N 4.162 124.201 119.914 0.210 0.000 2.349 147 V HA 0.199 4.319 4.120 0.000 0.000 0.284 147 V C 0.108 176.267 176.094 0.107 0.000 1.014 147 V CA -0.513 61.876 62.300 0.148 0.000 0.826 147 V CB 1.491 33.378 31.823 0.107 0.000 1.009 147 V HN 0.775 nan 8.190 nan 0.000 0.431 148 T N 4.042 118.641 114.554 0.076 0.000 2.807 148 T HA 0.619 4.970 4.350 0.000 0.000 0.279 148 T C -0.722 173.959 174.700 -0.032 0.000 0.993 148 T CA -0.577 61.535 62.100 0.019 0.000 0.970 148 T CB 1.559 70.427 68.868 0.001 0.000 0.950 148 T HN 0.930 nan 8.240 nan 0.000 0.441 149 D N -0.068 120.304 120.400 -0.047 0.000 2.527 149 D HA 0.440 5.080 4.640 0.000 0.000 0.233 149 D C 0.413 176.651 176.300 -0.102 0.000 1.063 149 D CA -0.836 53.113 54.000 -0.084 0.000 0.880 149 D CB 1.119 41.866 40.800 -0.090 0.000 1.457 149 D HN 0.390 nan 8.370 nan 0.000 0.475 150 T N -1.110 113.363 114.554 -0.135 0.000 3.260 150 T HA 0.482 4.832 4.350 0.000 0.000 0.254 150 T C 0.957 175.556 174.700 -0.169 0.000 0.951 150 T CA -0.511 61.510 62.100 -0.133 0.000 0.918 150 T CB -0.378 68.416 68.868 -0.123 0.000 1.098 150 T HN 0.520 nan 8.240 nan 0.000 0.563 151 G N 0.564 109.260 108.800 -0.174 0.000 2.486 151 G HA2 0.283 4.243 3.960 0.000 0.000 0.272 151 G HA3 0.283 4.243 3.960 0.000 0.000 0.272 151 G C 1.115 175.921 174.900 -0.157 0.000 1.426 151 G CA -0.150 44.836 45.100 -0.192 0.000 1.058 151 G HN 0.221 nan 8.290 nan 0.000 0.531 152 V N 0.170 119.995 119.914 -0.147 0.000 2.720 152 V HA 0.256 4.376 4.120 0.000 0.000 0.256 152 V C 1.629 177.634 176.094 -0.148 0.000 1.082 152 V CA 2.460 64.659 62.300 -0.168 0.000 1.101 152 V CB -1.262 30.489 31.823 -0.119 0.000 0.693 152 V HN 2.001 nan 8.190 nan 0.000 0.479 153 G N -0.235 108.522 108.800 -0.072 0.000 2.855 153 G HA2 -0.236 3.724 3.960 0.000 0.000 0.352 153 G HA3 -0.236 3.724 3.960 0.000 0.000 0.352 153 G C -0.610 174.338 174.900 0.081 0.000 1.415 153 G CA 0.151 45.245 45.100 -0.011 0.000 0.871 153 G HN 0.520 nan 8.290 nan 0.000 0.543 154 M N 0.758 120.391 119.600 0.056 0.000 2.446 154 M HA 0.487 4.968 4.480 0.000 0.000 0.294 154 M C 0.756 177.018 176.300 -0.063 0.000 1.158 154 M CA -0.371 54.915 55.300 -0.022 0.000 0.899 154 M CB 2.614 35.128 32.600 -0.145 0.000 1.687 154 M HN 1.092 nan 8.290 nan 0.000 0.455 155 T N -1.825 112.601 114.554 -0.213 0.000 2.754 155 T HA 0.318 4.668 4.350 0.000 0.000 0.286 155 T C 1.001 175.543 174.700 -0.265 0.000 0.997 155 T CA -0.486 61.468 62.100 -0.244 0.000 0.982 155 T CB 1.241 69.907 68.868 -0.336 0.000 1.027 155 T HN 0.835 nan 8.240 nan 0.000 0.529 156 R N 0.430 120.692 120.500 -0.396 0.000 2.073 156 R HA -0.107 4.233 4.340 0.000 0.000 0.234 156 R C 2.822 178.991 176.300 -0.218 0.000 1.134 156 R CA 2.069 57.883 56.100 -0.478 0.000 0.952 156 R CB -1.185 28.703 30.300 -0.687 0.000 0.850 156 R HN 0.918 nan 8.270 nan 0.000 0.433 157 E N 1.270 121.363 120.200 -0.178 0.000 2.118 157 E HA -0.236 4.114 4.350 0.000 0.000 0.195 157 E C 1.723 178.247 176.600 -0.127 0.000 0.992 157 E CA 1.712 58.045 56.400 -0.112 0.000 0.804 157 E CB -0.564 29.075 29.700 -0.102 0.000 0.741 157 E HN 0.719 nan 8.360 nan 0.000 0.458 158 E N -0.242 119.853 120.200 -0.175 0.000 2.072 158 E HA -0.043 4.307 4.350 0.000 0.000 0.191 158 E C 2.357 178.807 176.600 -0.250 0.000 0.985 158 E CA 0.973 57.255 56.400 -0.196 0.000 0.801 158 E CB -0.174 29.403 29.700 -0.206 0.000 0.750 158 E HN 0.516 nan 8.360 nan 0.000 0.452 159 L N 0.499 121.568 121.223 -0.256 0.000 2.046 159 L HA -0.180 4.160 4.340 0.000 0.000 0.208 159 L C 2.464 179.144 176.870 -0.318 0.000 1.077 159 L CA 0.784 55.401 54.840 -0.373 0.000 0.747 159 L CB -0.372 41.559 42.059 -0.214 0.000 0.896 159 L HN 0.042 nan 8.230 nan 0.000 0.432 160 V N -0.286 119.573 119.914 -0.091 0.000 2.427 160 V HA -0.263 3.857 4.120 0.000 0.000 0.248 160 V C 2.439 178.469 176.094 -0.107 0.000 1.051 160 V CA 1.778 64.078 62.300 0.001 0.000 1.048 160 V CB -0.434 31.487 31.823 0.163 0.000 0.666 160 V HN 0.418 nan 8.190 nan 0.000 0.456 161 K N -0.286 120.046 120.400 -0.114 0.000 2.244 161 K HA 0.005 4.325 4.320 0.000 0.000 0.200 161 K C 1.786 178.298 176.600 -0.146 0.000 1.052 161 K CA 0.677 56.908 56.287 -0.094 0.000 0.980 161 K CB 0.109 32.571 32.500 -0.063 0.000 0.838 161 K HN 0.397 nan 8.250 nan 0.000 0.481 162 N N 0.535 119.106 118.700 -0.215 0.000 2.416 162 N HA 0.013 4.753 4.740 0.000 0.000 0.177 162 N C 1.429 176.728 175.510 -0.351 0.000 1.036 162 N CA 0.744 53.647 53.050 -0.246 0.000 0.901 162 N CB 0.303 38.633 38.487 -0.262 0.000 0.976 162 N HN 0.171 nan 8.380 nan 0.000 0.444 163 L N -1.532 119.394 121.223 -0.496 0.000 2.600 163 L HA 0.326 4.666 4.340 0.000 0.000 0.213 163 L C 2.220 178.941 176.870 -0.250 0.000 1.045 163 L CA 0.413 54.847 54.840 -0.677 0.000 0.863 163 L CB -0.735 40.394 42.059 -1.550 0.000 1.189 163 L HN 0.075 nan 8.230 nan 0.000 0.484 164 G N 1.230 109.804 108.800 -0.376 0.000 2.586 164 G HA2 -0.359 3.601 3.960 0.000 0.000 0.218 164 G HA3 -0.359 3.601 3.960 0.000 0.000 0.218 164 G C 1.667 176.423 174.900 -0.240 0.000 1.216 164 G CA 2.064 46.617 45.100 -0.911 0.000 0.786 164 G HN 0.418 nan 8.290 nan 0.000 0.583 165 T N -0.453 114.067 114.554 -0.056 0.000 2.788 165 T HA -0.036 4.314 4.350 0.000 0.000 0.268 165 T C 2.307 177.073 174.700 0.111 0.000 1.044 165 T CA 1.170 63.322 62.100 0.087 0.000 1.139 165 T CB -0.158 68.739 68.868 0.047 0.000 0.867 165 T HN 0.080 nan 8.240 nan 0.000 0.454 166 I N 2.452 123.080 120.570 0.096 0.000 2.179 166 I HA 0.002 4.172 4.170 0.000 0.000 0.242 166 I C 2.876 179.212 176.117 0.365 0.000 1.088 166 I CA 1.513 62.916 61.300 0.172 0.000 1.357 166 I CB -1.559 36.546 38.000 0.175 0.000 1.051 166 I HN 0.439 nan 8.210 nan 0.000 0.409 167 A N -0.022 123.116 122.820 0.530 0.000 2.275 167 A HA -0.022 4.298 4.320 0.000 0.000 0.212 167 A C 1.333 179.220 177.584 0.505 0.000 1.201 167 A CA -0.106 52.375 52.037 0.740 0.000 0.843 167 A CB -0.331 19.314 19.000 1.075 0.000 0.873 167 A HN 0.254 nan 8.150 nan 0.000 0.492 168 K N 1.832 122.473 120.400 0.401 0.000 2.229 168 K HA 0.215 4.535 4.320 0.000 0.000 0.247 168 K C -0.226 176.514 176.600 0.234 0.000 1.117 168 K CA 0.140 56.638 56.287 0.352 0.000 1.036 168 K CB -0.064 32.714 32.500 0.465 0.000 1.654 168 K HN 0.259 nan 8.250 nan 0.000 0.405 169 S N 1.341 117.169 115.700 0.213 0.000 2.257 169 S HA 0.288 4.758 4.470 0.000 0.000 0.191 169 S C 0.644 175.351 174.600 0.179 0.000 1.386 169 S CA -0.880 57.442 58.200 0.204 0.000 1.233 169 S CB 1.106 64.446 63.200 0.234 0.000 1.138 169 S HN 0.518 nan 8.310 nan 0.000 0.483 170 G N 1.960 110.835 108.800 0.125 0.000 2.608 170 G HA2 0.243 4.203 3.960 0.000 0.000 0.212 170 G HA3 0.243 4.203 3.960 0.000 0.000 0.212 170 G C 0.904 175.856 174.900 0.087 0.000 1.572 170 G CA 0.290 45.428 45.100 0.063 0.000 1.064 170 G HN 0.430 nan 8.290 nan 0.000 0.556 171 T N 0.267 114.853 114.554 0.052 0.000 2.812 171 T HA 0.028 4.378 4.350 0.000 0.000 0.264 171 T C 3.015 177.782 174.700 0.111 0.000 1.042 171 T CA 2.109 64.249 62.100 0.067 0.000 1.140 171 T CB -0.648 68.237 68.868 0.029 0.000 0.870 171 T HN 0.599 nan 8.240 nan 0.000 0.445 172 S N 1.510 117.260 115.700 0.084 0.000 2.377 172 S HA -0.024 4.446 4.470 0.000 0.000 0.223 172 S C 2.000 176.652 174.600 0.087 0.000 1.030 172 S CA 1.124 59.369 58.200 0.074 0.000 0.970 172 S CB -0.315 62.913 63.200 0.048 0.000 0.830 172 S HN 0.415 nan 8.310 nan 0.000 0.473 173 E N 0.675 120.936 120.200 0.102 0.000 2.031 173 E HA -0.043 4.307 4.350 0.000 0.000 0.193 173 E C 1.558 178.219 176.600 0.101 0.000 0.994 173 E CA 1.090 57.546 56.400 0.094 0.000 0.800 173 E CB -0.480 29.287 29.700 0.112 0.000 0.752 173 E HN 0.618 nan 8.360 nan 0.000 0.447 174 F N 1.023 120.980 119.950 0.012 0.000 2.091 174 F HA -0.279 4.248 4.527 0.000 0.000 0.299 174 F C 2.442 178.251 175.800 0.015 0.000 1.103 174 F CA 1.959 59.968 58.000 0.014 0.000 1.228 174 F CB -0.701 38.320 39.000 0.036 0.000 0.984 174 F HN 0.118 nan 8.300 nan 0.000 0.477 175 L N -0.077 121.229 121.223 0.137 0.000 2.017 175 L HA -0.159 4.181 4.340 0.000 0.000 0.208 175 L C 2.293 179.142 176.870 -0.036 0.000 1.073 175 L CA 2.747 57.614 54.840 0.045 0.000 0.745 175 L CB -2.616 39.499 42.059 0.093 0.000 0.894 175 L HN 0.488 nan 8.230 nan 0.000 0.432 176 N N 0.025 118.715 118.700 -0.017 0.000 2.061 176 N HA -0.289 4.451 4.740 0.000 0.000 0.193 176 N C 2.216 177.683 175.510 -0.071 0.000 1.030 176 N CA 1.872 54.904 53.050 -0.030 0.000 0.856 176 N CB -0.762 37.719 38.487 -0.010 0.000 1.023 176 N HN 0.813 nan 8.380 nan 0.000 0.424 177 K N -0.423 119.908 120.400 -0.115 0.000 2.147 177 K HA 0.016 4.336 4.320 0.000 0.000 0.205 177 K C 2.258 178.754 176.600 -0.172 0.000 1.049 177 K CA 1.486 57.681 56.287 -0.153 0.000 0.936 177 K CB -0.202 32.169 32.500 -0.215 0.000 0.722 177 K HN 0.488 nan 8.250 nan 0.000 0.446 178 M N 0.392 119.864 119.600 -0.214 0.000 2.200 178 M HA -0.117 4.363 4.480 0.000 0.000 0.265 178 M C 2.497 178.742 176.300 -0.092 0.000 1.066 178 M CA 1.804 56.997 55.300 -0.179 0.000 1.127 178 M CB -0.700 31.774 32.600 -0.210 0.000 1.379 178 M HN 0.289 nan 8.290 nan 0.000 0.420 179 T N -1.350 113.163 114.554 -0.069 0.000 2.812 179 T HA -0.077 4.273 4.350 0.000 0.000 0.264 179 T C 1.944 176.621 174.700 -0.039 0.000 1.042 179 T CA 1.747 63.823 62.100 -0.039 0.000 1.140 179 T CB -0.784 68.069 68.868 -0.025 0.000 0.870 179 T HN 0.489 nan 8.240 nan 0.000 0.445 180 E N 1.740 121.911 120.200 -0.048 0.000 2.077 180 E HA 0.143 4.493 4.350 0.000 0.000 0.193 180 E C 2.412 178.985 176.600 -0.044 0.000 0.989 180 E CA 1.629 58.004 56.400 -0.042 0.000 0.800 180 E CB -1.262 28.410 29.700 -0.048 0.000 0.746 180 E HN 0.880 nan 8.360 nan 0.000 0.452 181 A N 0.058 122.843 122.820 -0.059 0.000 1.969 181 A HA -0.143 4.177 4.320 0.000 0.000 0.218 181 A C 2.339 179.902 177.584 -0.036 0.000 1.169 181 A CA 1.845 53.851 52.037 -0.053 0.000 0.635 181 A CB -0.304 18.652 19.000 -0.072 0.000 0.810 181 A HN 0.570 nan 8.150 nan 0.000 0.445 182 Q N -0.707 119.071 119.800 -0.035 0.000 2.050 182 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 182 Q C 2.065 178.055 176.000 -0.016 0.000 0.980 182 Q CA 2.366 58.156 55.803 -0.022 0.000 0.840 182 Q CB -0.260 28.466 28.738 -0.020 0.000 0.898 182 Q HN 0.673 nan 8.270 nan 0.000 0.424 183 E N 0.467 120.656 120.200 -0.018 0.000 2.230 183 E HA -0.113 4.237 4.350 0.000 0.000 0.192 183 E C 1.345 177.937 176.600 -0.014 0.000 0.987 183 E CA 1.070 57.462 56.400 -0.014 0.000 0.841 183 E CB -0.504 29.188 29.700 -0.013 0.000 0.783 183 E HN 0.531 nan 8.360 nan 0.000 0.481 184 D N -1.080 119.309 120.400 -0.019 0.000 2.264 184 D HA 0.161 4.801 4.640 0.000 0.000 0.208 184 D C 1.583 177.874 176.300 -0.014 0.000 0.966 184 D CA 1.714 55.703 54.000 -0.018 0.000 0.864 184 D CB 0.298 41.084 40.800 -0.024 0.000 0.933 184 D HN 0.580 nan 8.370 nan 0.000 0.499 185 G N -1.562 107.230 108.800 -0.013 0.000 2.195 185 G HA2 -0.321 3.639 3.960 0.000 0.000 0.246 185 G HA3 -0.321 3.639 3.960 0.000 0.000 0.246 185 G C 0.670 175.566 174.900 -0.008 0.000 0.984 185 G CA 0.416 45.511 45.100 -0.009 0.000 0.633 185 G HN 0.685 nan 8.290 nan 0.000 0.525 186 Q N 0.864 120.657 119.800 -0.013 0.000 2.413 186 Q HA 0.498 4.838 4.340 0.000 0.000 0.298 186 Q C 1.171 177.168 176.000 -0.004 0.000 1.186 186 Q CA 1.458 57.255 55.803 -0.011 0.000 1.014 186 Q CB -1.053 27.672 28.738 -0.022 0.000 1.130 186 Q HN 2.297 nan 8.270 nan 0.000 0.410 187 S N 1.565 117.267 115.700 0.004 0.000 2.572 187 S HA 0.110 4.580 4.470 0.000 0.000 0.267 187 S C 1.599 176.212 174.600 0.020 0.000 1.361 187 S CA 0.072 58.278 58.200 0.010 0.000 1.009 187 S CB 0.565 63.772 63.200 0.012 0.000 0.888 187 S HN 1.424 nan 8.310 nan 0.000 0.553 188 T N -0.556 114.013 114.554 0.026 0.000 2.759 188 T HA -0.161 4.189 4.350 0.000 0.000 0.269 188 T C 1.867 176.602 174.700 0.059 0.000 1.042 188 T CA 1.636 63.762 62.100 0.043 0.000 1.140 188 T CB -1.210 67.681 68.868 0.037 0.000 0.864 188 T HN 0.533 nan 8.240 nan 0.000 0.455 189 S N 1.921 117.647 115.700 0.042 0.000 2.365 189 S HA -0.175 4.295 4.470 0.000 0.000 0.221 189 S C 2.053 176.693 174.600 0.067 0.000 1.037 189 S CA 1.754 59.982 58.200 0.046 0.000 1.060 189 S CB -0.571 62.645 63.200 0.026 0.000 0.974 189 S HN 0.705 nan 8.310 nan 0.000 0.427 190 E N 0.379 120.608 120.200 0.048 0.000 2.171 190 E HA -0.201 4.149 4.350 0.000 0.000 0.197 190 E C 2.016 178.653 176.600 0.061 0.000 0.997 190 E CA 1.000 57.426 56.400 0.045 0.000 0.810 190 E CB -0.243 29.468 29.700 0.018 0.000 0.738 190 E HN 0.273 nan 8.360 nan 0.000 0.467 191 L N 1.221 122.491 121.223 0.078 0.000 2.007 191 L HA -0.091 4.250 4.340 0.000 0.000 0.205 191 L C 2.269 179.313 176.870 0.290 0.000 1.073 191 L CA 1.399 56.306 54.840 0.112 0.000 0.744 191 L CB -0.438 41.684 42.059 0.104 0.000 0.898 191 L HN 0.173 nan 8.230 nan 0.000 0.435 192 I N -2.797 117.971 120.570 0.331 0.000 2.454 192 I HA -0.075 4.095 4.170 0.000 0.000 0.254 192 I C 2.216 178.674 176.117 0.568 0.000 1.156 192 I CA 1.387 62.981 61.300 0.489 0.000 1.433 192 I CB -1.591 36.541 38.000 0.221 0.000 1.082 192 I HN 0.286 nan 8.210 nan 0.000 0.432 193 G N 0.677 109.677 108.800 0.333 0.000 2.443 193 G HA2 -0.180 3.780 3.960 0.000 0.000 0.219 193 G HA3 -0.180 3.780 3.960 0.000 0.000 0.219 193 G C 1.603 176.667 174.900 0.275 0.000 1.131 193 G CA 0.359 45.642 45.100 0.306 0.000 0.775 193 G HN 0.536 nan 8.290 nan 0.000 0.547 194 Q N -0.706 119.192 119.800 0.164 0.000 2.226 194 Q HA -0.012 4.328 4.340 0.000 0.000 0.204 194 Q C 1.905 177.894 176.000 -0.019 0.000 0.975 194 Q CA 0.659 56.455 55.803 -0.012 0.000 0.866 194 Q CB -0.184 28.431 28.738 -0.204 0.000 0.915 194 Q HN 0.592 nan 8.270 nan 0.000 0.440 195 F N -0.843 119.196 119.950 0.149 0.000 2.604 195 F HA 0.015 4.542 4.527 0.000 0.000 0.298 195 F C 1.870 177.616 175.800 -0.090 0.000 1.131 195 F CA 0.879 58.962 58.000 0.138 0.000 1.457 195 F CB 0.241 39.325 39.000 0.140 0.000 1.095 195 F HN 0.044 nan 8.300 nan 0.000 0.574 196 G N -0.278 108.591 108.800 0.115 0.000 3.453 196 G HA2 0.396 4.356 3.960 0.000 0.000 0.263 196 G HA3 0.396 4.356 3.960 0.000 0.000 0.263 196 G C -0.421 174.528 174.900 0.081 0.000 1.060 196 G CA 0.314 45.408 45.100 -0.010 0.000 0.793 196 G HN 0.083 nan 8.290 nan 0.000 0.532 197 V N -2.943 117.025 119.914 0.089 0.000 2.789 197 V HA 0.950 5.071 4.120 0.000 0.000 0.311 197 V C 0.524 176.660 176.094 0.069 0.000 1.073 197 V CA -0.242 62.096 62.300 0.063 0.000 0.921 197 V CB 1.079 32.938 31.823 0.060 0.000 1.009 197 V HN 1.376 nan 8.190 nan 0.000 0.426 198 G N 2.908 111.738 108.800 0.051 0.000 2.693 198 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 198 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 198 G C -0.084 174.887 174.900 0.119 0.000 1.354 198 G CA 0.697 45.848 45.100 0.085 0.000 0.873 198 G HN 1.873 nan 8.290 nan 0.000 0.562 199 F N -0.226 119.724 119.950 -0.001 0.000 2.120 199 F HA -0.097 4.430 4.527 0.000 0.000 0.300 199 F C 2.426 178.225 175.800 -0.001 0.000 1.095 199 F CA 2.718 60.699 58.000 -0.032 0.000 1.249 199 F CB -0.515 38.444 39.000 -0.067 0.000 0.995 199 F HN 0.534 nan 8.300 nan 0.000 0.480 200 Y N 1.195 121.482 120.300 -0.021 0.000 2.365 200 Y HA -0.255 4.295 4.550 0.000 0.000 0.287 200 Y C 2.744 178.609 175.900 -0.059 0.000 1.162 200 Y CA 1.517 59.617 58.100 0.001 0.000 1.260 200 Y CB -0.664 37.865 38.460 0.116 0.000 0.976 200 Y HN 0.253 nan 8.280 nan 0.000 0.548 201 S N -0.658 115.038 115.700 -0.006 0.000 2.500 201 S HA -0.165 4.305 4.470 0.000 0.000 0.239 201 S C 2.139 176.631 174.600 -0.180 0.000 0.989 201 S CA 0.602 58.776 58.200 -0.044 0.000 0.951 201 S CB -0.711 62.481 63.200 -0.013 0.000 0.759 201 S HN 0.465 nan 8.310 nan 0.000 0.523 202 A N 1.236 123.799 122.820 -0.428 0.000 1.972 202 A HA 0.127 4.447 4.320 0.000 0.000 0.219 202 A C 1.597 178.807 177.584 -0.623 0.000 1.169 202 A CA 1.023 52.724 52.037 -0.559 0.000 0.635 202 A CB -1.009 17.462 19.000 -0.881 0.000 0.810 202 A HN 0.561 nan 8.150 nan 0.000 0.446 203 F N 0.071 119.762 119.950 -0.431 0.000 2.722 203 F HA 0.040 4.567 4.527 0.000 0.000 0.298 203 F C 1.716 177.367 175.800 -0.248 0.000 1.175 203 F CA 0.233 58.011 58.000 -0.370 0.000 1.462 203 F CB -0.531 38.157 39.000 -0.519 0.000 1.111 203 F HN 0.129 nan 8.300 nan 0.000 0.592 204 L N -0.507 120.644 121.223 -0.120 0.000 2.156 204 L HA -0.104 4.236 4.340 0.000 0.000 0.208 204 L C 2.058 178.830 176.870 -0.162 0.000 1.095 204 L CA 1.057 55.828 54.840 -0.115 0.000 0.770 204 L CB -0.348 41.619 42.059 -0.153 0.000 0.914 204 L HN 0.184 nan 8.230 nan 0.000 0.439 205 V N -4.945 114.763 119.914 -0.343 0.000 3.477 205 V HA 0.537 4.657 4.120 0.000 0.000 0.297 205 V C 0.491 176.402 176.094 -0.304 0.000 1.433 205 V CA -0.037 62.031 62.300 -0.386 0.000 1.052 205 V CB 0.055 31.370 31.823 -0.846 0.000 0.895 205 V HN 0.116 nan 8.190 nan 0.000 0.438 206 A N -0.156 122.513 122.820 -0.251 0.000 2.401 206 A HA 0.733 5.053 4.320 0.000 0.000 0.310 206 A C 0.106 177.699 177.584 0.015 0.000 1.075 206 A CA -0.174 51.769 52.037 -0.155 0.000 0.746 206 A CB 1.571 20.420 19.000 -0.252 0.000 1.277 206 A HN 0.113 nan 8.150 nan 0.000 0.425 207 D N 0.198 120.611 120.400 0.022 0.000 2.271 207 D HA 0.096 4.736 4.640 0.000 0.000 0.206 207 D C 0.261 176.630 176.300 0.115 0.000 0.967 207 D CA 1.253 55.287 54.000 0.057 0.000 0.867 207 D CB 0.478 41.285 40.800 0.011 0.000 0.960 207 D HN 0.532 nan 8.370 nan 0.000 0.509 208 K N 0.349 120.808 120.400 0.098 0.000 2.498 208 K HA 0.446 4.766 4.320 0.000 0.000 0.254 208 K C -1.783 174.860 176.600 0.072 0.000 0.933 208 K CA -0.536 55.828 56.287 0.129 0.000 0.806 208 K CB 2.725 35.261 32.500 0.061 0.000 1.301 208 K HN -0.324 nan 8.250 nan 0.000 0.432 209 V N 5.150 125.143 119.914 0.131 0.000 2.487 209 V HA 0.507 4.627 4.120 0.000 0.000 0.298 209 V C -0.537 175.714 176.094 0.262 0.000 1.028 209 V CA -0.764 61.586 62.300 0.083 0.000 0.860 209 V CB 1.620 33.391 31.823 -0.087 0.000 0.991 209 V HN 0.647 nan 8.190 nan 0.000 0.427 210 I N 4.822 125.529 120.570 0.228 0.000 2.389 210 I HA 0.515 4.685 4.170 0.000 0.000 0.288 210 I C -0.758 175.545 176.117 0.310 0.000 0.999 210 I CA -0.800 60.667 61.300 0.278 0.000 1.129 210 I CB 2.093 40.197 38.000 0.173 0.000 1.288 210 I HN 0.257 nan 8.210 nan 0.000 0.444 211 V N 5.134 125.293 119.914 0.409 0.000 2.378 211 V HA 0.364 4.484 4.120 0.000 0.000 0.288 211 V C -0.033 176.181 176.094 0.200 0.000 1.016 211 V CA -0.358 62.094 62.300 0.253 0.000 0.840 211 V CB 1.823 33.711 31.823 0.108 0.000 0.994 211 V HN 0.715 nan 8.190 nan 0.000 0.431 212 T N 3.810 118.445 114.554 0.136 0.000 2.758 212 T HA 0.557 4.907 4.350 0.000 0.000 0.285 212 T C -0.203 174.538 174.700 0.068 0.000 0.981 212 T CA -0.257 61.910 62.100 0.111 0.000 0.965 212 T CB 1.330 70.252 68.868 0.091 0.000 0.927 212 T HN 0.607 nan 8.240 nan 0.000 0.448 213 S N 2.045 117.789 115.700 0.073 0.000 2.546 213 S HA 0.717 5.187 4.470 0.000 0.000 0.274 213 S C -1.488 173.157 174.600 0.075 0.000 1.121 213 S CA -0.850 57.376 58.200 0.043 0.000 0.887 213 S CB 1.401 64.597 63.200 -0.007 0.000 1.094 213 S HN 0.604 nan 8.310 nan 0.000 0.474 214 K N 2.585 123.018 120.400 0.056 0.000 2.507 214 K HA 0.439 4.759 4.320 0.000 0.000 0.252 214 K C -1.592 175.055 176.600 0.078 0.000 0.943 214 K CA -0.566 55.766 56.287 0.075 0.000 0.808 214 K CB 0.868 33.392 32.500 0.040 0.000 1.142 214 K HN 0.736 nan 8.250 nan 0.000 0.426 215 H N 3.586 122.654 119.070 -0.003 0.000 2.569 215 H HA 0.360 4.916 4.556 0.000 0.000 0.357 215 H C -0.000 175.321 175.328 -0.011 0.000 1.153 215 H CA -0.410 55.625 56.048 -0.022 0.000 1.193 215 H CB 1.646 31.386 29.762 -0.037 0.000 1.602 215 H HN 0.688 nan 8.280 nan 0.000 0.523 216 N N 2.730 121.328 118.700 -0.170 0.000 2.258 216 N HA -0.170 4.570 4.740 0.000 0.000 0.187 216 N C 0.420 176.032 175.510 0.169 0.000 1.012 216 N CA 1.101 54.140 53.050 -0.018 0.000 0.870 216 N CB -0.060 38.350 38.487 -0.128 0.000 0.977 216 N HN 0.636 nan 8.380 nan 0.000 0.434 217 N N -0.160 118.827 118.700 0.480 0.000 2.268 217 N HA 0.026 4.766 4.740 0.000 0.000 0.204 217 N C -0.608 174.965 175.510 0.104 0.000 1.124 217 N CA -0.110 53.072 53.050 0.221 0.000 0.838 217 N CB 0.505 39.078 38.487 0.143 0.000 0.994 217 N HN 0.126 nan 8.380 nan 0.000 0.489 218 D N -0.706 119.774 120.400 0.133 0.000 2.713 218 D HA 0.103 4.743 4.640 0.000 0.000 0.306 218 D C -0.725 175.656 176.300 0.136 0.000 1.299 218 D CA -0.372 53.688 54.000 0.101 0.000 0.823 218 D CB 1.052 41.876 40.800 0.040 0.000 1.353 218 D HN 0.002 nan 8.370 nan 0.000 0.447 219 T N -1.526 113.137 114.554 0.182 0.000 2.881 219 T HA 0.434 4.784 4.350 0.000 0.000 0.278 219 T C 0.372 175.182 174.700 0.183 0.000 0.982 219 T CA -0.682 61.493 62.100 0.125 0.000 0.989 219 T CB 0.883 69.774 68.868 0.037 0.000 1.058 219 T HN 0.364 nan 8.240 nan 0.000 0.529 220 Q N 0.662 120.498 119.800 0.060 0.000 2.311 220 Q HA 0.200 4.540 4.340 0.000 0.000 0.272 220 Q C -1.075 174.913 176.000 -0.020 0.000 1.012 220 Q CA 0.121 55.966 55.803 0.070 0.000 0.891 220 Q CB 0.197 28.947 28.738 0.020 0.000 1.201 220 Q HN 0.780 nan 8.270 nan 0.000 0.391 221 H N 1.997 121.096 119.070 0.048 0.000 2.834 221 H HA 0.589 5.145 4.556 0.000 0.000 0.369 221 H C -0.900 174.485 175.328 0.096 0.000 1.174 221 H CA -0.584 55.506 56.048 0.070 0.000 1.165 221 H CB 1.415 31.224 29.762 0.078 0.000 1.820 221 H HN 0.540 nan 8.280 nan 0.000 0.558 222 I N 0.801 121.523 120.570 0.253 0.000 2.545 222 I HA 0.231 4.401 4.170 0.000 0.000 0.292 222 I C -1.273 175.048 176.117 0.341 0.000 1.040 222 I CA -0.654 60.790 61.300 0.240 0.000 1.068 222 I CB 2.042 40.136 38.000 0.158 0.000 1.251 222 I HN 0.476 nan 8.210 nan 0.000 0.424 223 W N 6.286 127.658 121.300 0.120 0.000 2.785 223 W HA 0.549 5.209 4.660 0.000 0.000 0.333 223 W C -1.247 175.367 176.519 0.157 0.000 1.062 223 W CA -0.156 57.274 57.345 0.142 0.000 1.233 223 W CB 1.580 31.093 29.460 0.087 0.000 1.413 223 W HN 0.382 nan 8.180 nan 0.000 0.489 224 E N 3.411 123.495 120.200 -0.194 0.000 2.293 224 E HA 0.553 4.903 4.350 0.000 0.000 0.270 224 E C -1.466 174.769 176.600 -0.609 0.000 0.879 224 E CA -0.859 55.404 56.400 -0.228 0.000 0.756 224 E CB 2.415 32.071 29.700 -0.073 0.000 1.208 224 E HN 0.243 nan 8.360 nan 0.000 0.428 225 S N 1.102 116.595 115.700 -0.346 0.000 2.547 225 S HA 0.250 4.720 4.470 0.000 0.000 0.270 225 S C -1.688 172.977 174.600 0.108 0.000 1.150 225 S CA -0.703 57.381 58.200 -0.193 0.000 0.850 225 S CB 1.051 64.092 63.200 -0.264 0.000 1.118 225 S HN 0.632 nan 8.310 nan 0.000 0.461 226 D N 1.274 121.684 120.400 0.016 0.000 2.623 226 D HA 0.204 4.844 4.640 0.000 0.000 0.252 226 D C 0.822 176.921 176.300 -0.334 0.000 1.294 226 D CA 0.567 54.551 54.000 -0.025 0.000 0.824 226 D CB -0.250 40.522 40.800 -0.046 0.000 1.070 226 D HN 1.096 nan 8.370 nan 0.000 0.487 227 S N -0.685 114.675 115.700 -0.568 0.000 2.769 227 S HA -0.324 4.146 4.470 0.000 0.000 0.264 227 S C 0.802 175.278 174.600 -0.207 0.000 1.288 227 S CA 1.306 59.030 58.200 -0.793 0.000 1.378 227 S CB -2.141 60.248 63.200 -1.352 0.000 1.702 227 S HN 0.405 nan 8.310 nan 0.000 0.656 228 N N 2.122 120.742 118.700 -0.132 0.000 2.545 228 N HA 0.212 4.952 4.740 0.000 0.000 0.190 228 N C 0.591 176.102 175.510 0.002 0.000 1.043 228 N CA 1.146 54.166 53.050 -0.050 0.000 0.879 228 N CB 0.185 38.626 38.487 -0.077 0.000 1.210 228 N HN 1.015 nan 8.380 nan 0.000 0.437 229 E N -0.161 120.031 120.200 -0.015 0.000 2.445 229 E HA 0.536 4.886 4.350 0.000 0.000 0.273 229 E C -1.331 175.266 176.600 -0.005 0.000 0.961 229 E CA -0.988 55.393 56.400 -0.031 0.000 0.807 229 E CB 2.151 31.788 29.700 -0.105 0.000 1.362 229 E HN -0.020 nan 8.360 nan 0.000 0.453 230 F N -1.165 118.676 119.950 -0.183 0.000 2.654 230 F HA 0.795 5.322 4.527 0.000 0.000 0.308 230 F C -1.550 174.054 175.800 -0.325 0.000 1.108 230 F CA -0.620 57.133 58.000 -0.411 0.000 0.957 230 F CB 2.070 40.779 39.000 -0.486 0.000 1.309 230 F HN 0.425 nan 8.300 nan 0.000 0.446 231 S N 1.571 117.137 115.700 -0.224 0.000 2.569 231 S HA 0.836 5.306 4.470 0.000 0.000 0.280 231 S C -1.663 172.953 174.600 0.027 0.000 1.111 231 S CA -0.832 57.291 58.200 -0.127 0.000 0.887 231 S CB 1.978 65.103 63.200 -0.124 0.000 1.095 231 S HN 1.161 nan 8.310 nan 0.000 0.476 232 V N 3.101 123.097 119.914 0.137 0.000 2.777 232 V HA 0.720 4.840 4.120 0.000 0.000 0.306 232 V C -1.953 174.264 176.094 0.205 0.000 1.112 232 V CA -0.429 62.017 62.300 0.244 0.000 0.917 232 V CB 1.233 33.293 31.823 0.394 0.000 1.018 232 V HN 0.919 nan 8.190 nan 0.000 0.426 233 I N 4.618 125.314 120.570 0.211 0.000 2.913 233 I HA 0.678 4.849 4.170 0.000 0.000 0.302 233 I C 0.354 176.531 176.117 0.099 0.000 1.246 233 I CA -0.915 60.478 61.300 0.156 0.000 1.010 233 I CB 2.192 40.236 38.000 0.074 0.000 1.259 233 I HN 0.793 nan 8.210 nan 0.000 0.434 234 A N 2.511 125.293 122.820 -0.063 0.000 2.540 234 A HA 0.050 4.370 4.320 0.000 0.000 0.239 234 A C -0.087 177.392 177.584 -0.177 0.000 1.061 234 A CA 0.166 51.963 52.037 -0.400 0.000 0.758 234 A CB -0.026 18.771 19.000 -0.338 0.000 0.991 234 A HN 0.710 nan 8.150 nan 0.000 0.502 235 D N 3.410 123.708 120.400 -0.171 0.000 2.382 235 D HA 0.107 4.747 4.640 0.000 0.000 0.259 235 D C -0.997 175.266 176.300 -0.061 0.000 1.224 235 D CA -1.331 52.632 54.000 -0.063 0.000 0.894 235 D CB 1.039 41.819 40.800 -0.033 0.000 1.127 235 D HN 0.324 nan 8.370 nan 0.000 0.487 236 P HA -0.088 nan 4.420 nan 0.000 0.223 236 P C 0.905 178.191 177.300 -0.024 0.000 1.151 236 P CA 0.599 63.682 63.100 -0.029 0.000 0.787 236 P CB 0.392 32.083 31.700 -0.016 0.000 0.788 237 R N -0.459 120.029 120.500 -0.020 0.000 2.276 237 R HA 0.205 4.545 4.340 0.000 0.000 0.203 237 R C 1.432 177.720 176.300 -0.019 0.000 1.017 237 R CA 0.591 56.681 56.100 -0.016 0.000 1.010 237 R CB -0.464 29.829 30.300 -0.012 0.000 0.900 237 R HN 0.250 nan 8.270 nan 0.000 0.469 238 G N 1.386 110.170 108.800 -0.027 0.000 2.568 238 G HA2 -0.306 3.654 3.960 0.000 0.000 0.222 238 G HA3 -0.306 3.654 3.960 0.000 0.000 0.222 238 G C -0.791 174.098 174.900 -0.019 0.000 1.321 238 G CA -0.334 44.750 45.100 -0.026 0.000 0.893 238 G HN 0.334 nan 8.290 nan 0.000 0.569 239 N N 1.327 120.020 118.700 -0.012 0.000 2.421 239 N HA 0.382 5.122 4.740 0.000 0.000 0.260 239 N C 1.554 177.059 175.510 -0.008 0.000 1.173 239 N CA 0.975 54.022 53.050 -0.005 0.000 0.960 239 N CB 0.470 38.957 38.487 -0.001 0.000 1.273 239 N HN 0.984 nan 8.380 nan 0.000 0.497 240 T N -0.127 114.422 114.554 -0.008 0.000 2.990 240 T HA 0.149 4.499 4.350 0.000 0.000 0.250 240 T C 1.627 176.318 174.700 -0.015 0.000 1.041 240 T CA 0.072 62.164 62.100 -0.013 0.000 1.010 240 T CB -0.072 68.787 68.868 -0.015 0.000 1.003 240 T HN 0.306 nan 8.240 nan 0.000 0.499 241 L N 0.561 121.776 121.223 -0.012 0.000 2.375 241 L HA 0.390 4.730 4.340 0.000 0.000 0.215 241 L C 2.475 179.329 176.870 -0.026 0.000 1.108 241 L CA 0.762 55.590 54.840 -0.020 0.000 0.830 241 L CB -0.588 41.463 42.059 -0.013 0.000 0.959 241 L HN 0.600 nan 8.230 nan 0.000 0.457 242 G N 0.555 109.343 108.800 -0.019 0.000 3.329 242 G HA2 -0.334 3.626 3.960 0.000 0.000 0.220 242 G HA3 -0.334 3.626 3.960 0.000 0.000 0.220 242 G C 0.538 175.420 174.900 -0.030 0.000 1.358 242 G CA 0.380 45.465 45.100 -0.024 0.000 0.856 242 G HN 0.344 nan 8.290 nan 0.000 0.551 243 R N -0.188 120.287 120.500 -0.042 0.000 2.736 243 R HA 0.545 4.886 4.340 0.000 0.000 0.250 243 R C -0.011 176.250 176.300 -0.065 0.000 1.098 243 R CA 0.675 56.741 56.100 -0.058 0.000 0.978 243 R CB 0.710 30.959 30.300 -0.085 0.000 1.263 243 R HN 2.277 nan 8.270 nan 0.000 0.460 244 G N 0.839 109.602 108.800 -0.061 0.000 2.298 244 G HA2 0.067 4.027 3.960 0.000 0.000 0.309 244 G HA3 0.067 4.027 3.960 0.000 0.000 0.309 244 G C -1.537 173.339 174.900 -0.041 0.000 1.279 244 G CA -0.367 44.693 45.100 -0.066 0.000 1.042 244 G HN 0.599 nan 8.290 nan 0.000 0.480 245 T N 0.286 114.815 114.554 -0.042 0.000 2.993 245 T HA 0.676 5.026 4.350 0.000 0.000 0.312 245 T C -0.756 173.944 174.700 -0.000 0.000 1.115 245 T CA -0.190 61.896 62.100 -0.023 0.000 1.027 245 T CB 1.947 70.787 68.868 -0.047 0.000 1.116 245 T HN 0.767 nan 8.240 nan 0.000 0.464 246 T N 3.630 118.204 114.554 0.032 0.000 2.797 246 T HA 0.567 4.917 4.350 0.000 0.000 0.279 246 T C -0.307 174.456 174.700 0.105 0.000 0.991 246 T CA -0.684 61.459 62.100 0.071 0.000 0.979 246 T CB 0.539 69.457 68.868 0.084 0.000 0.943 246 T HN 0.359 nan 8.240 nan 0.000 0.444 247 I N 3.506 124.149 120.570 0.122 0.000 2.330 247 I HA 0.310 4.480 4.170 0.000 0.000 0.289 247 I C 0.395 176.592 176.117 0.133 0.000 1.001 247 I CA -0.466 60.915 61.300 0.135 0.000 1.193 247 I CB 1.132 39.206 38.000 0.123 0.000 1.345 247 I HN 0.537 nan 8.210 nan 0.000 0.461 248 T N 7.674 122.303 114.554 0.127 0.000 2.758 248 T HA 0.582 4.932 4.350 0.000 0.000 0.285 248 T C 0.063 174.740 174.700 -0.039 0.000 0.981 248 T CA -0.420 61.702 62.100 0.037 0.000 0.965 248 T CB 1.150 70.095 68.868 0.127 0.000 0.927 248 T HN 0.260 nan 8.240 nan 0.000 0.448 249 L N 3.636 124.784 121.223 -0.127 0.000 2.298 249 L HA 0.507 4.847 4.340 0.000 0.000 0.284 249 L C -0.240 176.547 176.870 -0.139 0.000 1.013 249 L CA -1.127 53.626 54.840 -0.145 0.000 0.824 249 L CB 1.596 43.544 42.059 -0.184 0.000 1.221 249 L HN 0.334 nan 8.230 nan 0.000 0.418 250 V N 5.356 125.213 119.914 -0.096 0.000 2.338 250 V HA 0.192 4.312 4.120 0.000 0.000 0.255 250 V C 0.646 176.696 176.094 -0.073 0.000 1.082 250 V CA -0.315 61.946 62.300 -0.065 0.000 0.951 250 V CB 0.598 32.406 31.823 -0.025 0.000 1.102 250 V HN 0.535 nan 8.190 nan 0.000 0.489 251 L N 4.521 125.697 121.223 -0.078 0.000 2.483 251 L HA 0.237 4.577 4.340 0.000 0.000 0.275 251 L C 0.786 177.630 176.870 -0.042 0.000 1.220 251 L CA -0.072 54.722 54.840 -0.077 0.000 0.833 251 L CB 0.222 42.255 42.059 -0.042 0.000 1.102 251 L HN 0.506 nan 8.230 nan 0.000 0.490 252 K N 1.144 121.518 120.400 -0.043 0.000 2.237 252 K HA 0.160 4.480 4.320 0.000 0.000 0.270 252 K C 1.257 177.856 176.600 -0.001 0.000 1.015 252 K CA 0.327 56.602 56.287 -0.020 0.000 0.949 252 K CB 0.881 33.369 32.500 -0.020 0.000 0.976 252 K HN 0.668 nan 8.250 nan 0.000 0.472 253 E N 2.833 123.033 120.200 0.000 0.000 2.108 253 E HA -0.266 4.084 4.350 0.000 0.000 0.203 253 E C 1.498 178.105 176.600 0.012 0.000 1.022 253 E CA 2.159 58.562 56.400 0.005 0.000 0.823 253 E CB -0.807 28.894 29.700 0.002 0.000 0.744 253 E HN 0.819 nan 8.360 nan 0.000 0.456 254 E N -0.224 119.986 120.200 0.016 0.000 2.478 254 E HA 0.252 4.602 4.350 0.000 0.000 0.198 254 E C 1.647 178.273 176.600 0.043 0.000 1.046 254 E CA 0.842 57.256 56.400 0.024 0.000 0.870 254 E CB 0.077 29.792 29.700 0.026 0.000 0.818 254 E HN 0.530 nan 8.360 nan 0.000 0.527 255 A N 0.925 123.783 122.820 0.064 0.000 2.423 255 A HA 0.238 4.558 4.320 0.000 0.000 0.246 255 A C 1.802 179.466 177.584 0.133 0.000 1.278 255 A CA -0.116 52.018 52.037 0.162 0.000 0.903 255 A CB -0.052 19.041 19.000 0.155 0.000 0.997 255 A HN 0.140 nan 8.150 nan 0.000 0.510 256 S N -0.086 115.640 115.700 0.042 0.000 2.440 256 S HA -0.156 4.314 4.470 0.000 0.000 0.238 256 S C 1.835 176.428 174.600 -0.011 0.000 1.010 256 S CA 1.607 59.822 58.200 0.025 0.000 0.972 256 S CB -0.454 62.752 63.200 0.010 0.000 0.774 256 S HN 0.887 nan 8.310 nan 0.000 0.501 257 D N 0.159 120.488 120.400 -0.118 0.000 2.182 257 D HA -0.143 4.497 4.640 0.000 0.000 0.201 257 D C 1.294 177.464 176.300 -0.217 0.000 0.986 257 D CA 0.994 54.861 54.000 -0.222 0.000 0.847 257 D CB -0.994 39.577 40.800 -0.383 0.000 0.942 257 D HN 0.703 nan 8.370 nan 0.000 0.467 258 Y N -0.640 119.713 120.300 0.089 0.000 2.488 258 Y HA 0.358 4.908 4.550 0.000 0.000 0.319 258 Y C 1.799 177.770 175.900 0.119 0.000 1.212 258 Y CA 0.008 58.189 58.100 0.136 0.000 1.273 258 Y CB 0.053 38.613 38.460 0.166 0.000 1.074 258 Y HN 0.176 nan 8.280 nan 0.000 0.503 259 L N -0.691 120.629 121.223 0.162 0.000 2.731 259 L HA 0.156 4.496 4.340 0.000 0.000 0.240 259 L C 0.270 177.218 176.870 0.131 0.000 1.120 259 L CA 0.045 54.969 54.840 0.140 0.000 0.913 259 L CB 0.386 42.501 42.059 0.093 0.000 1.213 259 L HN -0.016 nan 8.230 nan 0.000 0.515 260 E N 1.184 121.448 120.200 0.106 0.000 2.223 260 E HA 0.031 4.381 4.350 0.000 0.000 0.282 260 E C 0.729 177.407 176.600 0.131 0.000 1.046 260 E CA -0.188 56.270 56.400 0.097 0.000 0.857 260 E CB 2.100 31.826 29.700 0.044 0.000 1.055 260 E HN -0.042 nan 8.360 nan 0.000 0.409 261 L N 4.885 126.202 121.223 0.157 0.000 2.013 261 L HA -0.284 4.056 4.340 0.000 0.000 0.212 261 L C 1.976 178.914 176.870 0.113 0.000 1.073 261 L CA 3.020 57.961 54.840 0.169 0.000 0.753 261 L CB -0.873 41.296 42.059 0.183 0.000 0.890 261 L HN 0.760 nan 8.230 nan 0.000 0.432 262 D N -3.005 117.440 120.400 0.075 0.000 2.144 262 D HA -0.187 4.453 4.640 0.000 0.000 0.199 262 D C 1.911 178.244 176.300 0.055 0.000 0.984 262 D CA 1.815 55.844 54.000 0.048 0.000 0.834 262 D CB -0.939 39.877 40.800 0.027 0.000 0.955 262 D HN 0.523 nan 8.370 nan 0.000 0.465 263 T N 0.212 114.804 114.554 0.063 0.000 2.737 263 T HA -0.049 4.302 4.350 0.000 0.000 0.265 263 T C 2.104 176.879 174.700 0.126 0.000 1.038 263 T CA 0.927 63.068 62.100 0.068 0.000 1.144 263 T CB -0.112 68.771 68.868 0.025 0.000 0.866 263 T HN 0.373 nan 8.240 nan 0.000 0.434 264 I N 1.437 122.105 120.570 0.164 0.000 2.226 264 I HA -0.107 4.063 4.170 0.000 0.000 0.245 264 I C 2.276 178.480 176.117 0.145 0.000 1.100 264 I CA 1.503 62.921 61.300 0.198 0.000 1.374 264 I CB -0.915 37.224 38.000 0.230 0.000 1.057 264 I HN 0.288 nan 8.210 nan 0.000 0.413 265 K N 0.677 121.148 120.400 0.118 0.000 2.026 265 K HA -0.194 4.126 4.320 0.000 0.000 0.208 265 K C 1.913 178.541 176.600 0.047 0.000 1.048 265 K CA 1.661 57.998 56.287 0.084 0.000 0.929 265 K CB -0.194 32.344 32.500 0.062 0.000 0.713 265 K HN 0.238 nan 8.250 nan 0.000 0.439 266 N N 0.851 119.573 118.700 0.035 0.000 2.043 266 N HA -0.134 4.606 4.740 0.000 0.000 0.193 266 N C 1.723 177.215 175.510 -0.030 0.000 1.037 266 N CA 1.135 54.185 53.050 -0.000 0.000 0.851 266 N CB -0.254 38.235 38.487 0.002 0.000 1.027 266 N HN 0.062 nan 8.380 nan 0.000 0.422 267 L N -0.251 120.975 121.223 0.006 0.000 2.017 267 L HA -0.131 4.209 4.340 0.000 0.000 0.208 267 L C 2.137 178.987 176.870 -0.033 0.000 1.073 267 L CA 0.796 55.614 54.840 -0.037 0.000 0.745 267 L CB -0.637 41.490 42.059 0.113 0.000 0.894 267 L HN 0.038 nan 8.230 nan 0.000 0.432 268 V N 0.250 120.193 119.914 0.048 0.000 2.287 268 V HA -0.355 3.765 4.120 0.000 0.000 0.248 268 V C 2.607 178.708 176.094 0.013 0.000 1.053 268 V CA 2.116 64.453 62.300 0.062 0.000 1.027 268 V CB -0.550 31.323 31.823 0.084 0.000 0.646 268 V HN 0.446 nan 8.190 nan 0.000 0.447 269 K N 0.088 120.478 120.400 -0.017 0.000 2.152 269 K HA -0.258 4.062 4.320 0.000 0.000 0.206 269 K C 2.256 178.804 176.600 -0.086 0.000 1.048 269 K CA 1.872 58.131 56.287 -0.046 0.000 0.933 269 K CB -0.139 32.334 32.500 -0.044 0.000 0.721 269 K HN 0.438 nan 8.250 nan 0.000 0.447 270 K N -0.505 119.799 120.400 -0.159 0.000 2.025 270 K HA -0.146 4.174 4.320 0.000 0.000 0.207 270 K C 0.856 177.304 176.600 -0.253 0.000 1.049 270 K CA 1.347 57.457 56.287 -0.296 0.000 0.933 270 K CB 0.004 32.166 32.500 -0.562 0.000 0.714 270 K HN 0.145 nan 8.250 nan 0.000 0.438 271 Y N 0.273 120.582 120.300 0.014 0.000 2.532 271 Y HA 0.152 4.702 4.550 0.000 0.000 0.283 271 Y C 0.958 176.874 175.900 0.026 0.000 1.181 271 Y CA -0.148 57.966 58.100 0.024 0.000 1.256 271 Y CB 0.544 38.998 38.460 -0.010 0.000 1.112 271 Y HN 0.125 nan 8.280 nan 0.000 0.521 272 S N -2.932 112.834 115.700 0.110 0.000 2.749 272 S HA 0.168 4.638 4.470 0.000 0.000 0.246 272 S C 1.484 176.062 174.600 -0.037 0.000 1.023 272 S CA 0.263 58.495 58.200 0.055 0.000 1.012 272 S CB -0.075 63.138 63.200 0.022 0.000 0.942 272 S HN 0.342 nan 8.310 nan 0.000 0.531 273 Q N 0.798 120.554 119.800 -0.073 0.000 2.364 273 Q HA 0.281 4.621 4.340 0.000 0.000 0.207 273 Q C 0.812 176.354 176.000 -0.763 0.000 0.970 273 Q CA 1.078 56.657 55.803 -0.374 0.000 0.888 273 Q CB -1.009 27.509 28.738 -0.367 0.000 0.951 273 Q HN 0.836 nan 8.270 nan 0.000 0.469 274 F N -0.376 119.582 119.950 0.012 0.000 2.835 274 F HA 0.380 4.908 4.527 0.000 0.000 0.342 274 F C -0.300 175.500 175.800 0.000 0.000 1.202 274 F CA -1.124 56.877 58.000 0.001 0.000 1.240 274 F CB 1.076 40.082 39.000 0.010 0.000 1.005 274 F HN 0.045 nan 8.300 nan 0.000 0.507 275 I N 0.853 121.457 120.570 0.056 0.000 2.385 275 I HA 0.197 4.367 4.170 0.000 0.000 0.294 275 I C 0.699 176.787 176.117 -0.048 0.000 0.988 275 I CA -0.249 61.094 61.300 0.072 0.000 1.265 275 I CB 1.122 39.184 38.000 0.103 0.000 1.388 275 I HN 0.150 nan 8.210 nan 0.000 0.480 276 N N 4.767 123.366 118.700 -0.168 0.000 2.434 276 N HA 0.108 4.848 4.740 0.000 0.000 0.196 276 N C -0.624 174.379 175.510 -0.845 0.000 1.183 276 N CA 0.418 53.156 53.050 -0.520 0.000 0.849 276 N CB 0.106 38.175 38.487 -0.697 0.000 0.992 276 N HN 0.359 nan 8.380 nan 0.000 0.460 277 F N 0.251 120.180 119.950 -0.034 0.000 2.588 277 F HA 0.448 4.975 4.527 0.000 0.000 0.314 277 F C -2.182 173.567 175.800 -0.085 0.000 1.069 277 F CA -2.749 55.225 58.000 -0.043 0.000 0.931 277 F CB 1.229 40.213 39.000 -0.027 0.000 1.260 277 F HN -0.261 nan 8.300 nan 0.000 0.465 278 P HA 0.220 nan 4.420 nan 0.000 0.267 278 P C -0.712 176.441 177.300 -0.245 0.000 1.205 278 P CA 0.248 63.243 63.100 -0.174 0.000 0.765 278 P CB 0.485 32.085 31.700 -0.167 0.000 0.828 279 I N 4.102 124.455 120.570 -0.361 0.000 2.389 279 I HA 0.329 4.499 4.170 0.000 0.000 0.288 279 I C -0.376 175.565 176.117 -0.293 0.000 0.999 279 I CA -0.779 60.399 61.300 -0.203 0.000 1.129 279 I CB 1.006 38.971 38.000 -0.058 0.000 1.288 279 I HN 0.312 nan 8.210 nan 0.000 0.444 280 Y N 4.763 125.102 120.300 0.064 0.000 2.528 280 Y HA 0.652 5.202 4.550 0.000 0.000 0.335 280 Y C -0.033 176.079 175.900 0.352 0.000 1.093 280 Y CA -1.039 57.177 58.100 0.194 0.000 1.134 280 Y CB 2.048 40.624 38.460 0.192 0.000 1.253 280 Y HN 0.136 nan 8.280 nan 0.000 0.478 281 V N 1.525 121.817 119.914 0.630 0.000 2.525 281 V HA 0.095 4.215 4.120 0.000 0.000 0.299 281 V C -0.888 175.585 176.094 0.632 0.000 1.034 281 V CA -1.265 61.388 62.300 0.589 0.000 0.863 281 V CB 1.715 33.747 31.823 0.349 0.000 0.999 281 V HN 0.844 nan 8.190 nan 0.000 0.423 282 W N 5.065 126.590 121.300 0.375 0.000 2.489 282 W HA 0.303 4.963 4.660 0.000 0.000 0.327 282 W C -0.321 176.331 176.519 0.221 0.000 1.436 282 W CA 0.716 58.056 57.345 -0.009 0.000 1.315 282 W CB 0.810 30.135 29.460 -0.225 0.000 1.373 282 W HN 0.615 nan 8.180 nan 0.000 0.557 283 S N 2.860 118.426 115.700 -0.223 0.000 2.651 283 S HA 0.355 4.825 4.470 0.000 0.000 0.279 283 S C -0.445 173.475 174.600 -1.133 0.000 1.148 283 S CA -0.831 57.067 58.200 -0.503 0.000 0.837 283 S CB 1.816 64.852 63.200 -0.275 0.000 1.138 283 S HN 0.445 nan 8.310 nan 0.000 0.478 284 S N -0.104 114.617 115.700 -1.630 0.000 2.586 284 S HA 0.809 5.279 4.470 0.000 0.000 0.274 284 S C -0.397 173.762 174.600 -0.734 0.000 1.281 284 S CA -0.708 56.553 58.200 -1.565 0.000 1.035 284 S CB 0.831 63.117 63.200 -1.525 0.000 0.962 284 S HN 1.063 nan 8.310 nan 0.000 0.512 285 K N 1.453 121.533 120.400 -0.533 0.000 2.695 285 K HA 0.611 4.931 4.320 0.000 0.000 0.255 285 K C -0.354 176.116 176.600 -0.217 0.000 1.016 285 K CA -0.762 55.339 56.287 -0.311 0.000 0.928 285 K CB 0.799 33.147 32.500 -0.254 0.000 1.235 285 K HN 0.737 nan 8.250 nan 0.000 0.467 329 T N 1.983 116.543 114.554 0.010 0.000 2.727 329 T HA 0.498 4.848 4.350 0.000 0.000 0.295 329 T C -0.047 174.674 174.700 0.035 0.000 0.915 329 T CA -0.277 61.817 62.100 -0.009 0.000 1.066 329 T CB 0.237 69.123 68.868 0.029 0.000 0.891 329 T HN 0.546 nan 8.240 nan 0.000 0.516 330 V N 3.721 123.599 119.914 -0.060 0.000 2.732 330 V HA 0.543 4.663 4.120 0.000 0.000 0.310 330 V C -0.753 175.217 176.094 -0.205 0.000 1.053 330 V CA -1.044 61.242 62.300 -0.023 0.000 0.957 330 V CB 1.798 33.586 31.823 -0.059 0.000 1.018 330 V HN 0.826 nan 8.190 nan 0.000 0.452 331 W N 1.769 122.843 121.300 -0.378 0.000 2.573 331 W HA 0.720 5.380 4.660 0.000 0.000 0.326 331 W C -0.188 175.588 176.519 -1.238 0.000 1.049 331 W CA -0.128 56.742 57.345 -0.791 0.000 1.220 331 W CB 1.447 30.393 29.460 -0.857 0.000 1.373 331 W HN 0.552 nan 8.180 nan 0.000 0.507 332 D N 0.296 119.973 120.400 -1.204 0.000 2.692 332 D HA 0.277 4.917 4.640 0.000 0.000 0.303 332 D C -1.685 174.233 176.300 -0.637 0.000 1.278 332 D CA -1.053 52.328 54.000 -1.032 0.000 0.852 332 D CB 0.911 41.489 40.800 -0.371 0.000 1.375 332 D HN 0.264 nan 8.370 nan 0.000 0.453 333 W N 1.498 122.823 121.300 0.042 0.000 2.368 333 W HA 0.281 4.941 4.660 0.000 0.000 0.316 333 W C 0.789 177.404 176.519 0.160 0.000 1.375 333 W CA -0.232 57.218 57.345 0.175 0.000 1.261 333 W CB 0.377 29.838 29.460 0.001 0.000 1.298 333 W HN 0.114 nan 8.180 nan 0.000 0.539 334 E N 3.779 124.252 120.200 0.456 0.000 2.113 334 E HA 0.196 4.546 4.350 0.000 0.000 0.273 334 E C -1.007 175.814 176.600 0.369 0.000 0.924 334 E CA -1.187 55.394 56.400 0.301 0.000 0.764 334 E CB 0.981 30.753 29.700 0.120 0.000 1.104 334 E HN 0.376 nan 8.360 nan 0.000 0.406 335 L N 5.381 126.783 121.223 0.299 0.000 2.513 335 L HA 0.007 4.347 4.340 0.000 0.000 0.272 335 L C 0.540 177.387 176.870 -0.038 0.000 1.187 335 L CA 0.562 55.394 54.840 -0.014 0.000 0.895 335 L CB 0.540 42.573 42.059 -0.043 0.000 1.147 335 L HN 0.787 nan 8.230 nan 0.000 0.483 336 M N 3.168 122.713 119.600 -0.092 0.000 2.414 336 M HA 0.189 4.669 4.480 0.000 0.000 0.251 336 M C -0.046 176.207 176.300 -0.078 0.000 1.116 336 M CA 0.269 55.541 55.300 -0.046 0.000 1.056 336 M CB -1.068 31.530 32.600 -0.002 0.000 1.388 336 M HN 0.817 nan 8.290 nan 0.000 0.487 337 N N 0.000 118.626 118.700 -0.123 0.000 1.763 337 N HA 0.000 4.740 4.740 0.000 0.000 0.220 337 N CA 0.000 52.978 53.050 -0.120 0.000 0.885 337 N CB 0.000 38.415 38.487 -0.119 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667