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 1sei_1_A DATA FIRST_RESID 1 DATA SEQUENCE VMTDPIADML TAIRNANMVR HEKLEVPASK IKREIAEILK REGFIRDYEY DATA SEQUENCE IEDNKQGILR IFLKYGPNER VITGLKRISK PGLRVYVKAH EVPRVLNGLG DATA SEQUENCE IAILSTSQGV LTDKEARQKG TGGEIIAYVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.095 176.094 0.002 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.826 31.823 0.004 0.000 1.184 2 M N 3.243 122.843 119.600 -0.001 0.000 2.205 2 M HA 0.377 4.858 4.480 0.002 0.000 0.344 2 M C 1.110 177.408 176.300 -0.002 0.000 1.085 2 M CA -0.022 55.278 55.300 -0.001 0.000 1.001 2 M CB 0.833 33.432 32.600 -0.002 0.000 1.626 2 M HN 0.934 nan 8.290 nan 0.000 0.442 3 T N -1.924 112.630 114.554 -0.001 0.000 3.043 3 T HA -0.022 4.329 4.350 0.002 0.000 0.263 3 T C 0.918 175.615 174.700 -0.004 0.000 1.094 3 T CA 0.729 62.828 62.100 -0.002 0.000 1.127 3 T CB 0.070 68.939 68.868 0.002 0.000 0.905 3 T HN 0.435 nan 8.240 nan 0.000 0.490 4 D N 2.887 123.285 120.400 -0.003 0.000 2.106 4 D HA -0.066 4.576 4.640 0.002 0.000 0.191 4 D C -0.424 175.872 176.300 -0.006 0.000 0.997 4 D CA 1.284 55.282 54.000 -0.004 0.000 0.834 4 D CB -1.456 39.343 40.800 -0.003 0.000 0.956 4 D HN 0.375 nan 8.370 nan 0.000 0.448 5 P HA -0.066 nan 4.420 nan 0.000 0.223 5 P C 1.677 178.971 177.300 -0.011 0.000 1.144 5 P CA 0.838 63.934 63.100 -0.007 0.000 0.783 5 P CB -0.009 31.687 31.700 -0.005 0.000 0.771 6 I N -0.330 120.232 120.570 -0.013 0.000 2.400 6 I HA -0.114 4.057 4.170 0.002 0.000 0.248 6 I C 2.572 178.678 176.117 -0.019 0.000 1.109 6 I CA 0.971 62.260 61.300 -0.019 0.000 1.425 6 I CB -0.726 37.263 38.000 -0.018 0.000 1.094 6 I HN -0.103 nan 8.210 nan 0.000 0.425 7 A N 1.439 124.251 122.820 -0.013 0.000 1.883 7 A HA -0.322 3.999 4.320 0.002 0.000 0.217 7 A C 1.960 179.537 177.584 -0.011 0.000 1.186 7 A CA 2.469 54.499 52.037 -0.011 0.000 0.624 7 A CB -0.950 18.046 19.000 -0.007 0.000 0.822 7 A HN 0.588 nan 8.150 nan 0.000 0.444 8 D N -0.879 119.516 120.400 -0.010 0.000 2.123 8 D HA -0.252 4.389 4.640 0.002 0.000 0.196 8 D C 1.910 178.204 176.300 -0.011 0.000 0.992 8 D CA 1.889 55.884 54.000 -0.008 0.000 0.833 8 D CB -0.301 40.495 40.800 -0.006 0.000 0.954 8 D HN 0.479 nan 8.370 nan 0.000 0.455 9 M N -0.543 119.047 119.600 -0.016 0.000 2.132 9 M HA -0.091 4.390 4.480 0.002 0.000 0.263 9 M C 1.298 177.584 176.300 -0.024 0.000 1.065 9 M CA 1.042 56.330 55.300 -0.021 0.000 1.122 9 M CB -0.009 32.573 32.600 -0.030 0.000 1.365 9 M HN 0.125 nan 8.290 nan 0.000 0.411 10 L N 0.367 121.573 121.223 -0.027 0.000 2.093 10 L HA -0.096 4.245 4.340 0.002 0.000 0.208 10 L C 2.405 179.263 176.870 -0.020 0.000 1.085 10 L CA 1.685 56.506 54.840 -0.032 0.000 0.755 10 L CB -1.523 40.514 42.059 -0.036 0.000 0.904 10 L HN 0.322 nan 8.230 nan 0.000 0.435 11 T N -0.429 114.118 114.554 -0.013 0.000 2.746 11 T HA -0.152 4.199 4.350 0.002 0.000 0.267 11 T C 1.969 176.670 174.700 0.002 0.000 1.039 11 T CA 1.297 63.394 62.100 -0.005 0.000 1.142 11 T CB -0.272 68.595 68.868 -0.003 0.000 0.866 11 T HN 0.397 nan 8.240 nan 0.000 0.444 12 A N 0.996 123.817 122.820 0.002 0.000 1.933 12 A HA -0.001 4.320 4.320 0.002 0.000 0.218 12 A C 2.273 179.868 177.584 0.018 0.000 1.175 12 A CA 1.123 53.167 52.037 0.012 0.000 0.628 12 A CB -0.740 18.263 19.000 0.005 0.000 0.814 12 A HN 0.526 nan 8.150 nan 0.000 0.444 13 I N -1.359 119.214 120.570 0.004 0.000 2.252 13 I HA -0.221 3.950 4.170 0.002 0.000 0.245 13 I C 2.706 178.832 176.117 0.014 0.000 1.102 13 I CA 1.552 62.856 61.300 0.006 0.000 1.385 13 I CB -0.266 37.723 38.000 -0.018 0.000 1.064 13 I HN 0.339 nan 8.210 nan 0.000 0.414 14 R N 1.100 121.603 120.500 0.005 0.000 2.073 14 R HA -0.170 4.171 4.340 0.002 0.000 0.234 14 R C 2.195 178.506 176.300 0.019 0.000 1.134 14 R CA 1.724 57.829 56.100 0.008 0.000 0.952 14 R CB -0.099 30.202 30.300 0.000 0.000 0.850 14 R HN 0.325 nan 8.270 nan 0.000 0.433 15 N N 0.461 119.173 118.700 0.020 0.000 2.058 15 N HA -0.163 4.579 4.740 0.002 0.000 0.191 15 N C 1.610 177.133 175.510 0.022 0.000 1.037 15 N CA 1.738 54.801 53.050 0.021 0.000 0.848 15 N CB -0.558 37.947 38.487 0.031 0.000 1.021 15 N HN 0.327 nan 8.380 nan 0.000 0.422 16 A N 0.825 123.682 122.820 0.062 0.000 1.972 16 A HA -0.166 4.155 4.320 0.002 0.000 0.219 16 A C 2.131 179.760 177.584 0.075 0.000 1.169 16 A CA 1.773 53.869 52.037 0.099 0.000 0.635 16 A CB -0.723 18.377 19.000 0.166 0.000 0.810 16 A HN 0.390 nan 8.150 nan 0.000 0.446 17 N N -0.733 118.021 118.700 0.089 0.000 2.216 17 N HA -0.108 4.633 4.740 0.002 0.000 0.183 17 N C 1.739 177.318 175.510 0.115 0.000 1.017 17 N CA 1.679 54.818 53.050 0.148 0.000 0.861 17 N CB -0.342 38.192 38.487 0.078 0.000 0.986 17 N HN 0.533 nan 8.380 nan 0.000 0.428 18 M N 0.145 119.766 119.600 0.035 0.000 2.086 18 M HA -0.100 4.381 4.480 0.002 0.000 0.261 18 M C 1.353 177.622 176.300 -0.051 0.000 1.067 18 M CA 1.638 56.940 55.300 0.003 0.000 1.116 18 M CB 0.002 32.597 32.600 -0.007 0.000 1.348 18 M HN 0.123 nan 8.290 nan 0.000 0.407 19 V N -2.072 117.758 119.914 -0.139 0.000 3.623 19 V HA 0.226 4.347 4.120 0.002 0.000 0.271 19 V C 0.460 176.362 176.094 -0.319 0.000 1.248 19 V CA 0.088 62.242 62.300 -0.244 0.000 1.156 19 V CB -1.132 30.481 31.823 -0.350 0.000 0.870 19 V HN 0.689 nan 8.190 nan 0.000 0.453 20 R N 0.105 120.481 120.500 -0.207 0.000 3.332 20 R HA -0.137 4.204 4.340 0.002 0.000 0.263 20 R C -0.255 175.945 176.300 -0.167 0.000 1.053 20 R CA 0.654 56.617 56.100 -0.229 0.000 0.705 20 R CB -2.429 27.609 30.300 -0.437 0.000 1.166 20 R HN 0.711 nan 8.270 nan 0.000 0.427 21 H N 0.349 119.478 119.070 0.099 0.000 2.615 21 H HA 0.063 4.620 4.556 0.002 0.000 0.363 21 H C 1.293 176.755 175.328 0.224 0.000 1.148 21 H CA -0.375 55.731 56.048 0.098 0.000 1.401 21 H CB 1.096 30.902 29.762 0.073 0.000 1.461 21 H HN 0.146 nan 8.280 nan 0.000 0.588 22 E N 0.550 120.942 120.200 0.321 0.000 2.152 22 E HA -0.053 4.298 4.350 0.002 0.000 0.192 22 E C -0.123 176.626 176.600 0.248 0.000 0.983 22 E CA 1.003 57.590 56.400 0.312 0.000 0.818 22 E CB 0.325 30.164 29.700 0.232 0.000 0.758 22 E HN 0.593 nan 8.360 nan 0.000 0.467 23 K N -1.480 118.998 120.400 0.130 0.000 2.615 23 K HA 0.539 4.861 4.320 0.002 0.000 0.291 23 K C -1.476 175.085 176.600 -0.065 0.000 1.017 23 K CA -0.983 55.273 56.287 -0.052 0.000 0.882 23 K CB 0.915 33.224 32.500 -0.318 0.000 1.522 23 K HN -0.016 nan 8.250 nan 0.000 0.412 24 L N -2.924 118.220 121.223 -0.131 0.000 2.568 24 L HA 0.718 5.059 4.340 0.002 0.000 0.257 24 L C -1.500 175.294 176.870 -0.126 0.000 1.024 24 L CA -0.889 53.897 54.840 -0.089 0.000 0.854 24 L CB 2.580 44.627 42.059 -0.019 0.000 1.460 24 L HN 0.740 nan 8.230 nan 0.000 0.409 25 E N 0.962 121.109 120.200 -0.088 0.000 2.248 25 E HA 0.672 5.023 4.350 0.002 0.000 0.267 25 E C -1.369 175.204 176.600 -0.044 0.000 0.877 25 E CA -1.005 55.349 56.400 -0.077 0.000 0.759 25 E CB 3.184 32.836 29.700 -0.080 0.000 1.182 25 E HN 0.661 nan 8.360 nan 0.000 0.418 26 V N -0.521 119.375 119.914 -0.030 0.000 2.925 26 V HA 0.590 4.711 4.120 0.002 0.000 0.311 26 V C -2.867 173.227 176.094 -0.001 0.000 1.104 26 V CA -3.050 59.241 62.300 -0.015 0.000 0.954 26 V CB 1.711 33.525 31.823 -0.014 0.000 1.022 26 V HN 0.428 nan 8.190 nan 0.000 0.427 27 P HA 0.300 nan 4.420 nan 0.000 0.264 27 P C -0.019 177.306 177.300 0.042 0.000 1.193 27 P CA 0.663 63.775 63.100 0.019 0.000 0.763 27 P CB 0.504 32.212 31.700 0.014 0.000 0.810 28 A N 3.292 126.164 122.820 0.088 0.000 2.386 28 A HA 0.563 4.884 4.320 0.002 0.000 0.248 28 A C 0.392 178.027 177.584 0.086 0.000 1.082 28 A CA 0.415 52.532 52.037 0.134 0.000 0.789 28 A CB -0.062 19.134 19.000 0.328 0.000 1.025 28 A HN 0.597 nan 8.150 nan 0.000 0.490 29 S N 0.330 116.059 115.700 0.048 0.000 2.567 29 S HA 0.357 4.828 4.470 0.002 0.000 0.270 29 S C 0.480 175.072 174.600 -0.013 0.000 1.152 29 S CA -0.108 58.101 58.200 0.014 0.000 0.835 29 S CB 1.165 64.369 63.200 0.006 0.000 1.115 29 S HN 0.795 nan 8.310 nan 0.000 0.459 30 K N 0.257 120.643 120.400 -0.023 0.000 2.009 30 K HA -0.088 4.233 4.320 0.002 0.000 0.210 30 K C 1.581 178.159 176.600 -0.037 0.000 1.049 30 K CA 1.855 58.121 56.287 -0.035 0.000 0.929 30 K CB -0.354 32.128 32.500 -0.029 0.000 0.714 30 K HN 0.676 nan 8.250 nan 0.000 0.440 31 I N 1.862 122.415 120.570 -0.030 0.000 2.179 31 I HA -0.248 3.924 4.170 0.002 0.000 0.242 31 I C 2.147 178.234 176.117 -0.050 0.000 1.088 31 I CA 1.472 62.752 61.300 -0.033 0.000 1.357 31 I CB -0.968 37.018 38.000 -0.023 0.000 1.051 31 I HN 0.211 nan 8.210 nan 0.000 0.409 32 K N 0.163 120.535 120.400 -0.048 0.000 2.057 32 K HA -0.195 4.126 4.320 0.002 0.000 0.207 32 K C 2.253 178.784 176.600 -0.115 0.000 1.049 32 K CA 1.203 57.451 56.287 -0.066 0.000 0.931 32 K CB -0.175 32.300 32.500 -0.041 0.000 0.714 32 K HN 0.211 nan 8.250 nan 0.000 0.440 33 R N 1.465 121.902 120.500 -0.105 0.000 2.115 33 R HA -0.123 4.218 4.340 0.002 0.000 0.230 33 R C 1.703 177.882 176.300 -0.201 0.000 1.111 33 R CA 1.317 57.311 56.100 -0.176 0.000 0.976 33 R CB 0.105 30.361 30.300 -0.074 0.000 0.870 33 R HN 0.240 nan 8.270 nan 0.000 0.445 34 E N 0.264 120.398 120.200 -0.110 0.000 2.106 34 E HA -0.176 4.176 4.350 0.002 0.000 0.192 34 E C 2.006 178.549 176.600 -0.095 0.000 0.984 34 E CA 1.282 57.636 56.400 -0.078 0.000 0.806 34 E CB -0.041 29.632 29.700 -0.044 0.000 0.750 34 E HN 0.436 nan 8.360 nan 0.000 0.458 35 I N 1.061 121.565 120.570 -0.110 0.000 2.315 35 I HA -0.219 3.952 4.170 0.002 0.000 0.248 35 I C 2.574 178.606 176.117 -0.143 0.000 1.117 35 I CA 0.758 61.994 61.300 -0.106 0.000 1.404 35 I CB -0.282 37.661 38.000 -0.095 0.000 1.071 35 I HN 0.039 nan 8.210 nan 0.000 0.419 36 A N 0.359 123.027 122.820 -0.253 0.000 1.877 36 A HA -0.217 4.104 4.320 0.002 0.000 0.216 36 A C 2.308 179.710 177.584 -0.304 0.000 1.186 36 A CA 1.529 53.334 52.037 -0.387 0.000 0.620 36 A CB -0.468 18.045 19.000 -0.812 0.000 0.822 36 A HN 0.309 nan 8.150 nan 0.000 0.443 37 E N -0.038 120.000 120.200 -0.270 0.000 2.058 37 E HA -0.180 4.171 4.350 0.002 0.000 0.194 37 E C 1.976 178.618 176.600 0.071 0.000 0.997 37 E CA 1.322 57.757 56.400 0.058 0.000 0.801 37 E CB -0.360 29.389 29.700 0.081 0.000 0.746 37 E HN 0.707 nan 8.360 nan 0.000 0.450 38 I N 0.452 121.031 120.570 0.015 0.000 2.226 38 I HA -0.288 3.883 4.170 0.002 0.000 0.245 38 I C 2.304 178.467 176.117 0.077 0.000 1.100 38 I CA 0.544 61.864 61.300 0.034 0.000 1.374 38 I CB -0.172 37.828 38.000 -0.000 0.000 1.057 38 I HN 0.104 nan 8.210 nan 0.000 0.413 39 L N 0.776 122.035 121.223 0.061 0.000 2.083 39 L HA -0.211 4.130 4.340 0.002 0.000 0.209 39 L C 2.421 179.396 176.870 0.176 0.000 1.083 39 L CA 1.761 56.684 54.840 0.138 0.000 0.752 39 L CB -0.966 41.125 42.059 0.053 0.000 0.899 39 L HN 0.198 nan 8.230 nan 0.000 0.433 40 K N -0.597 119.892 120.400 0.148 0.000 2.031 40 K HA -0.182 4.139 4.320 0.002 0.000 0.205 40 K C 2.361 179.024 176.600 0.104 0.000 1.049 40 K CA 1.062 57.446 56.287 0.162 0.000 0.939 40 K CB -0.036 32.622 32.500 0.264 0.000 0.717 40 K HN 0.110 nan 8.250 nan 0.000 0.438 41 R N 0.540 121.099 120.500 0.099 0.000 2.096 41 R HA -0.082 4.259 4.340 0.002 0.000 0.235 41 R C 1.008 177.326 176.300 0.029 0.000 1.127 41 R CA 1.364 57.499 56.100 0.059 0.000 0.968 41 R CB 0.145 30.480 30.300 0.058 0.000 0.861 41 R HN 0.191 nan 8.270 nan 0.000 0.440 42 E N -0.737 119.495 120.200 0.054 0.000 2.445 42 E HA 0.063 4.414 4.350 0.002 0.000 0.189 42 E C 0.783 177.273 176.600 -0.182 0.000 1.069 42 E CA 0.660 57.062 56.400 0.004 0.000 0.871 42 E CB 0.736 30.527 29.700 0.153 0.000 0.991 42 E HN 0.601 nan 8.360 nan 0.000 0.481 43 G N 1.045 109.773 108.800 -0.120 0.000 2.148 43 G HA2 -0.321 3.640 3.960 0.002 0.000 0.254 43 G HA3 -0.321 3.640 3.960 0.002 0.000 0.254 43 G C 0.655 175.400 174.900 -0.257 0.000 0.981 43 G CA 0.368 45.350 45.100 -0.197 0.000 0.670 43 G HN 0.315 nan 8.290 nan 0.000 0.528 44 F N 0.572 120.504 119.950 -0.029 0.000 2.512 44 F HA 0.365 4.893 4.527 0.002 0.000 0.296 44 F C 1.800 177.570 175.800 -0.051 0.000 1.110 44 F CA 1.114 59.087 58.000 -0.046 0.000 1.446 44 F CB 0.118 39.087 39.000 -0.051 0.000 1.092 44 F HN 0.494 nan 8.300 nan 0.000 0.554 45 I N -4.171 116.483 120.570 0.140 0.000 3.042 45 I HA 0.462 4.634 4.170 0.002 0.000 0.310 45 I C 0.885 177.057 176.117 0.091 0.000 1.117 45 I CA -1.006 60.353 61.300 0.098 0.000 1.003 45 I CB 2.156 40.234 38.000 0.129 0.000 1.228 45 I HN -0.308 nan 8.210 nan 0.000 0.443 46 R N 0.113 120.678 120.500 0.107 0.000 2.075 46 R HA 0.124 4.465 4.340 0.002 0.000 0.226 46 R C -0.114 176.250 176.300 0.106 0.000 1.114 46 R CA 1.246 57.398 56.100 0.087 0.000 0.972 46 R CB 0.183 30.535 30.300 0.085 0.000 0.869 46 R HN 0.809 nan 8.270 nan 0.000 0.437 47 D N -3.283 117.249 120.400 0.219 0.000 2.809 47 D HA 0.129 4.771 4.640 0.002 0.000 0.336 47 D C -1.791 174.803 176.300 0.489 0.000 1.367 47 D CA -0.459 53.677 54.000 0.226 0.000 0.815 47 D CB 0.912 41.717 40.800 0.010 0.000 1.381 47 D HN -0.064 nan 8.370 nan 0.000 0.471 48 Y N -0.917 119.563 120.300 0.300 0.000 2.624 48 Y HA 0.659 5.210 4.550 0.001 0.000 0.334 48 Y C -1.665 174.395 175.900 0.268 0.000 1.155 48 Y CA -0.908 57.368 58.100 0.293 0.000 1.046 48 Y CB 1.173 39.724 38.460 0.151 0.000 1.316 48 Y HN 0.348 nan 8.280 nan 0.000 0.457 49 E N 1.491 121.899 120.200 0.347 0.000 2.343 49 E HA 0.355 4.706 4.350 0.002 0.000 0.278 49 E C -2.402 174.364 176.600 0.277 0.000 0.910 49 E CA -1.077 55.450 56.400 0.212 0.000 0.757 49 E CB 2.727 32.548 29.700 0.202 0.000 1.218 49 E HN 0.732 nan 8.360 nan 0.000 0.435 50 Y N 4.212 124.594 120.300 0.137 0.000 2.320 50 Y HA 0.593 5.143 4.550 0.000 0.000 0.334 50 Y C -0.617 175.325 175.900 0.071 0.000 1.055 50 Y CA -0.579 57.591 58.100 0.116 0.000 1.143 50 Y CB 0.794 39.325 38.460 0.118 0.000 1.193 50 Y HN 0.645 nan 8.280 nan 0.000 0.477 51 I N 1.894 122.058 120.570 -0.675 0.000 3.006 51 I HA 0.579 4.750 4.170 0.002 0.000 0.306 51 I C -1.588 174.148 176.117 -0.635 0.000 1.250 51 I CA -1.155 59.849 61.300 -0.494 0.000 0.996 51 I CB 2.735 40.615 38.000 -0.200 0.000 1.261 51 I HN 0.496 nan 8.210 nan 0.000 0.442 52 E N 2.228 122.209 120.200 -0.366 0.000 2.145 52 E HA 0.369 4.721 4.350 0.002 0.000 0.270 52 E C -1.689 174.835 176.600 -0.126 0.000 0.906 52 E CA -0.525 55.737 56.400 -0.230 0.000 0.761 52 E CB 2.419 32.052 29.700 -0.112 0.000 1.116 52 E HN 0.633 nan 8.360 nan 0.000 0.408 53 D N 2.519 122.859 120.400 -0.099 0.000 2.391 53 D HA 0.111 4.752 4.640 0.002 0.000 0.245 53 D C -0.203 176.073 176.300 -0.040 0.000 1.069 53 D CA -0.490 53.473 54.000 -0.062 0.000 0.831 53 D CB 0.631 41.394 40.800 -0.062 0.000 1.204 53 D HN 0.331 nan 8.370 nan 0.000 0.503 54 N N 3.324 122.008 118.700 -0.027 0.000 2.705 54 N HA -0.301 4.440 4.740 0.002 0.000 0.255 54 N C -0.815 174.687 175.510 -0.012 0.000 1.008 54 N CA 1.182 54.222 53.050 -0.017 0.000 0.742 54 N CB -0.691 37.787 38.487 -0.015 0.000 0.906 54 N HN 0.629 nan 8.380 nan 0.000 0.541 55 K N -0.870 119.523 120.400 -0.011 0.000 3.451 55 K HA -0.265 4.057 4.320 0.002 0.000 0.273 55 K C -1.034 175.568 176.600 0.004 0.000 0.944 55 K CA 1.806 58.093 56.287 0.000 0.000 0.734 55 K CB -1.444 31.060 32.500 0.007 0.000 1.437 55 K HN 0.800 nan 8.250 nan 0.000 0.454 56 Q N 0.067 119.861 119.800 -0.009 0.000 2.280 56 Q HA 0.481 4.822 4.340 0.002 0.000 0.259 56 Q C -0.056 175.927 176.000 -0.028 0.000 0.964 56 Q CA -0.486 55.316 55.803 -0.001 0.000 0.844 56 Q CB 1.480 30.214 28.738 -0.007 0.000 1.334 56 Q HN 0.291 nan 8.270 nan 0.000 0.423 57 G N 3.993 112.811 108.800 0.029 0.000 2.378 57 G HA2 0.448 4.409 3.960 0.002 0.000 0.255 57 G HA3 0.448 4.409 3.960 0.002 0.000 0.255 57 G C -0.314 174.573 174.900 -0.022 0.000 1.270 57 G CA -0.193 44.915 45.100 0.013 0.000 0.876 57 G HN 0.562 nan 8.290 nan 0.000 0.521 58 I N 2.052 122.514 120.570 -0.181 0.000 2.582 58 I HA 0.327 4.498 4.170 0.002 0.000 0.292 58 I C -0.351 175.754 176.117 -0.020 0.000 1.066 58 I CA -0.696 60.558 61.300 -0.076 0.000 1.053 58 I CB 2.052 39.991 38.000 -0.102 0.000 1.241 58 I HN 0.264 nan 8.210 nan 0.000 0.421 59 L N 5.596 126.851 121.223 0.052 0.000 2.280 59 L HA 0.490 4.831 4.340 0.002 0.000 0.287 59 L C 0.229 177.115 176.870 0.027 0.000 1.023 59 L CA -0.534 54.370 54.840 0.108 0.000 0.819 59 L CB 1.361 43.478 42.059 0.098 0.000 1.212 59 L HN 0.509 nan 8.230 nan 0.000 0.420 60 R N 4.944 125.457 120.500 0.022 0.000 2.229 60 R HA 0.572 4.913 4.340 0.002 0.000 0.332 60 R C -1.077 175.110 176.300 -0.188 0.000 0.989 60 R CA -0.476 55.535 56.100 -0.147 0.000 0.842 60 R CB 0.786 30.962 30.300 -0.208 0.000 1.119 60 R HN 0.565 nan 8.270 nan 0.000 0.456 61 I N 5.282 125.713 120.570 -0.232 0.000 2.377 61 I HA 0.289 4.460 4.170 0.002 0.000 0.293 61 I C -0.781 175.174 176.117 -0.271 0.000 0.987 61 I CA -0.715 60.522 61.300 -0.105 0.000 1.185 61 I CB 1.292 39.282 38.000 -0.016 0.000 1.341 61 I HN 0.505 nan 8.210 nan 0.000 0.455 62 F N 6.336 126.345 119.950 0.099 0.000 2.388 62 F HA 0.445 4.973 4.527 0.002 0.000 0.358 62 F C 0.215 176.049 175.800 0.057 0.000 1.122 62 F CA -0.587 57.461 58.000 0.081 0.000 1.056 62 F CB 0.714 39.755 39.000 0.070 0.000 1.155 62 F HN 0.139 nan 8.300 nan 0.000 0.461 63 L N 3.254 124.585 121.223 0.180 0.000 2.453 63 L HA 0.361 4.702 4.340 0.002 0.000 0.261 63 L C 0.160 176.995 176.870 -0.057 0.000 1.179 63 L CA -0.527 54.320 54.840 0.011 0.000 0.813 63 L CB 0.967 42.999 42.059 -0.045 0.000 1.110 63 L HN 0.577 nan 8.230 nan 0.000 0.466 64 K N 1.181 121.413 120.400 -0.280 0.000 2.259 64 K HA 0.514 4.835 4.320 0.002 0.000 0.252 64 K C -1.861 174.429 176.600 -0.517 0.000 0.936 64 K CA -0.558 55.597 56.287 -0.219 0.000 0.810 64 K CB 1.483 33.929 32.500 -0.091 0.000 1.143 64 K HN 0.314 nan 8.250 nan 0.000 0.427 65 Y N 0.320 120.651 120.300 0.052 0.000 2.492 65 Y HA 0.371 4.922 4.550 0.002 0.000 0.346 65 Y C 0.714 176.630 175.900 0.026 0.000 0.997 65 Y CA -0.697 57.427 58.100 0.040 0.000 1.025 65 Y CB 2.209 40.693 38.460 0.040 0.000 1.263 65 Y HN 0.798 nan 8.280 nan 0.000 0.454 66 G N 1.308 110.200 108.800 0.154 0.000 2.486 66 G HA2 0.276 4.237 3.960 0.002 0.000 0.272 66 G HA3 0.276 4.237 3.960 0.002 0.000 0.272 66 G C -2.540 172.421 174.900 0.102 0.000 1.426 66 G CA -1.621 43.532 45.100 0.089 0.000 1.058 66 G HN 0.397 nan 8.290 nan 0.000 0.531 67 P HA 0.020 nan 4.420 nan 0.000 0.254 67 P C 0.502 177.832 177.300 0.050 0.000 1.467 67 P CA 0.827 63.958 63.100 0.051 0.000 1.281 67 P CB -0.502 31.217 31.700 0.032 0.000 1.754 68 N N 0.787 119.525 118.700 0.063 0.000 2.886 68 N HA -0.184 4.557 4.740 0.002 0.000 0.204 68 N C -0.067 175.487 175.510 0.073 0.000 0.998 68 N CA 0.711 53.775 53.050 0.022 0.000 1.114 68 N CB -1.443 37.033 38.487 -0.017 0.000 0.964 68 N HN 0.399 nan 8.380 nan 0.000 0.581 69 E N 2.695 122.962 120.200 0.112 0.000 2.390 69 E HA 0.231 4.582 4.350 0.002 0.000 0.261 69 E C -0.302 176.442 176.600 0.239 0.000 1.076 69 E CA -0.273 56.208 56.400 0.134 0.000 0.905 69 E CB 0.794 30.545 29.700 0.084 0.000 0.984 69 E HN 0.303 nan 8.360 nan 0.000 0.427 70 R N 1.267 121.899 120.500 0.221 0.000 2.491 70 R HA 0.141 4.482 4.340 0.002 0.000 0.283 70 R C 0.884 177.238 176.300 0.089 0.000 1.072 70 R CA -0.289 55.934 56.100 0.205 0.000 1.048 70 R CB 0.874 31.277 30.300 0.172 0.000 0.983 70 R HN 0.391 nan 8.270 nan 0.000 0.450 71 V N 3.701 123.622 119.914 0.012 0.000 3.125 71 V HA 0.061 4.182 4.120 0.002 0.000 0.249 71 V C 0.839 177.009 176.094 0.126 0.000 1.113 71 V CA 0.765 63.075 62.300 0.017 0.000 1.106 71 V CB 0.133 31.923 31.823 -0.054 0.000 0.768 71 V HN 0.585 nan 8.190 nan 0.000 0.468 72 I N 0.284 120.926 120.570 0.120 0.000 2.315 72 I HA 0.164 4.335 4.170 0.002 0.000 0.291 72 I C 1.238 177.413 176.117 0.095 0.000 1.006 72 I CA 0.148 61.545 61.300 0.161 0.000 1.265 72 I CB 1.722 39.757 38.000 0.059 0.000 1.387 72 I HN 0.027 nan 8.210 nan 0.000 0.475 73 T N 3.847 118.463 114.554 0.104 0.000 3.039 73 T HA 0.208 4.559 4.350 0.002 0.000 0.250 73 T C 0.560 175.285 174.700 0.043 0.000 1.052 73 T CA 0.208 62.352 62.100 0.075 0.000 1.125 73 T CB 0.414 69.336 68.868 0.090 0.000 0.908 73 T HN 0.791 nan 8.240 nan 0.000 0.473 74 G N 1.097 109.905 108.800 0.014 0.000 2.733 74 G HA2 0.571 4.533 3.960 0.002 0.000 0.297 74 G HA3 0.571 4.533 3.960 0.002 0.000 0.297 74 G C -2.067 172.801 174.900 -0.054 0.000 1.452 74 G CA -0.873 44.227 45.100 -0.000 0.000 0.940 74 G HN 0.429 nan 8.290 nan 0.000 0.547 75 L N -0.260 120.935 121.223 -0.046 0.000 2.543 75 L HA 0.957 5.298 4.340 0.002 0.000 0.265 75 L C -1.044 175.808 176.870 -0.030 0.000 0.945 75 L CA -1.105 53.690 54.840 -0.076 0.000 0.869 75 L CB 2.257 44.228 42.059 -0.147 0.000 1.294 75 L HN 0.760 nan 8.230 nan 0.000 0.405 76 K N 1.868 122.267 120.400 -0.002 0.000 2.532 76 K HA 0.549 4.870 4.320 0.002 0.000 0.265 76 K C -1.375 175.232 176.600 0.012 0.000 0.948 76 K CA -1.041 55.249 56.287 0.005 0.000 0.842 76 K CB 2.273 34.781 32.500 0.013 0.000 1.392 76 K HN 0.700 nan 8.250 nan 0.000 0.436 77 R N 3.265 123.766 120.500 0.001 0.000 2.389 77 R HA 0.127 4.468 4.340 0.002 0.000 0.295 77 R C -0.088 176.218 176.300 0.009 0.000 1.075 77 R CA -0.235 55.867 56.100 0.003 0.000 1.005 77 R CB 0.346 30.644 30.300 -0.004 0.000 0.987 77 R HN 0.829 nan 8.270 nan 0.000 0.452 78 I N 1.600 122.179 120.570 0.016 0.000 3.313 78 I HA 0.011 4.182 4.170 0.002 0.000 0.233 78 I C 0.978 177.100 176.117 0.008 0.000 1.050 78 I CA 0.275 61.583 61.300 0.013 0.000 1.499 78 I CB -1.391 36.624 38.000 0.024 0.000 1.373 78 I HN 0.499 nan 8.210 nan 0.000 0.458 79 S N 2.489 118.198 115.700 0.015 0.000 2.516 79 S HA 0.181 4.652 4.470 0.002 0.000 0.282 79 S C -0.175 174.433 174.600 0.013 0.000 1.286 79 S CA -0.068 58.143 58.200 0.018 0.000 1.066 79 S CB -0.261 62.958 63.200 0.032 0.000 0.884 79 S HN 0.450 nan 8.310 nan 0.000 0.491 80 K N 3.408 123.814 120.400 0.009 0.000 2.571 80 K HA 0.572 4.893 4.320 0.002 0.000 0.289 80 K C -3.477 173.125 176.600 0.004 0.000 1.028 80 K CA -2.324 53.966 56.287 0.005 0.000 0.895 80 K CB 0.488 32.989 32.500 0.002 0.000 1.534 80 K HN 0.173 nan 8.250 nan 0.000 0.421 81 P HA 0.038 nan 4.420 nan 0.000 0.264 81 P C 0.381 177.680 177.300 -0.001 0.000 1.193 81 P CA 1.728 64.827 63.100 -0.000 0.000 0.763 81 P CB 0.524 32.223 31.700 -0.002 0.000 0.810 82 G N 2.595 111.395 108.800 -0.001 0.000 2.179 82 G HA2 -0.253 3.709 3.960 0.002 0.000 0.260 82 G HA3 -0.253 3.709 3.960 0.002 0.000 0.260 82 G C 0.012 174.912 174.900 0.000 0.000 0.977 82 G CA 0.276 45.375 45.100 -0.001 0.000 0.641 82 G HN 0.620 nan 8.290 nan 0.000 0.533 83 L N 0.776 122.000 121.223 0.002 0.000 2.439 83 L HA 0.477 4.819 4.340 0.002 0.000 0.264 83 L C 0.266 177.143 176.870 0.010 0.000 1.531 83 L CA -0.681 54.161 54.840 0.003 0.000 0.727 83 L CB 0.321 42.379 42.059 -0.001 0.000 0.952 83 L HN 0.134 nan 8.230 nan 0.000 0.521 84 R N 0.907 121.417 120.500 0.016 0.000 2.340 84 R HA 0.545 4.886 4.340 0.002 0.000 0.300 84 R C -0.797 175.531 176.300 0.046 0.000 1.069 84 R CA -0.540 55.578 56.100 0.031 0.000 0.984 84 R CB 1.681 31.997 30.300 0.028 0.000 1.003 84 R HN 0.198 nan 8.270 nan 0.000 0.459 85 V N 4.850 124.798 119.914 0.057 0.000 2.326 85 V HA 0.212 4.334 4.120 0.002 0.000 0.281 85 V C -0.919 175.235 176.094 0.099 0.000 1.015 85 V CA -0.844 61.489 62.300 0.054 0.000 0.823 85 V CB 0.552 32.384 31.823 0.015 0.000 1.009 85 V HN 0.626 nan 8.190 nan 0.000 0.436 86 Y N 4.448 124.736 120.300 -0.019 0.000 2.485 86 Y HA 0.819 5.370 4.550 0.002 0.000 0.345 86 Y C -0.904 174.975 175.900 -0.035 0.000 0.998 86 Y CA -1.055 57.032 58.100 -0.022 0.000 1.059 86 Y CB 2.125 40.575 38.460 -0.018 0.000 1.234 86 Y HN 0.366 nan 8.280 nan 0.000 0.461 87 V N 6.766 126.081 119.914 -0.999 0.000 2.686 87 V HA 0.369 4.490 4.120 0.002 0.000 0.306 87 V C -0.802 174.748 176.094 -0.907 0.000 1.065 87 V CA -1.059 60.818 62.300 -0.704 0.000 0.894 87 V CB 1.938 33.544 31.823 -0.361 0.000 1.004 87 V HN 0.842 nan 8.190 nan 0.000 0.424 88 K N 2.810 122.859 120.400 -0.585 0.000 2.180 88 K HA 0.459 4.780 4.320 0.002 0.000 0.251 88 K C 1.373 177.790 176.600 -0.305 0.000 1.014 88 K CA 0.356 56.431 56.287 -0.354 0.000 0.913 88 K CB 0.963 33.332 32.500 -0.217 0.000 1.008 88 K HN 0.807 nan 8.250 nan 0.000 0.490 89 A N 1.389 124.134 122.820 -0.125 0.000 1.917 89 A HA -0.242 4.079 4.320 0.002 0.000 0.219 89 A C 1.893 179.446 177.584 -0.052 0.000 1.182 89 A CA 2.273 54.272 52.037 -0.062 0.000 0.633 89 A CB -1.125 17.886 19.000 0.019 0.000 0.819 89 A HN 0.956 nan 8.150 nan 0.000 0.448 90 H N -0.289 118.763 119.070 -0.030 0.000 2.524 90 H HA 0.106 4.663 4.556 0.002 0.000 0.282 90 H C 1.341 176.651 175.328 -0.029 0.000 1.016 90 H CA 1.176 57.211 56.048 -0.022 0.000 1.270 90 H CB -0.267 29.489 29.762 -0.010 0.000 1.394 90 H HN 0.710 nan 8.280 nan 0.000 0.568 91 E N 1.113 121.019 120.200 -0.489 0.000 2.501 91 E HA 0.169 4.520 4.350 0.002 0.000 0.201 91 E C -0.330 176.158 176.600 -0.187 0.000 1.016 91 E CA -0.227 55.985 56.400 -0.314 0.000 0.920 91 E CB 0.456 29.910 29.700 -0.409 0.000 1.023 91 E HN 0.152 nan 8.360 nan 0.000 0.474 92 V N 5.000 124.818 119.914 -0.161 0.000 2.509 92 V HA 0.028 4.149 4.120 0.002 0.000 0.297 92 V C -1.625 174.435 176.094 -0.058 0.000 1.014 92 V CA -1.005 61.230 62.300 -0.109 0.000 1.127 92 V CB -0.047 31.726 31.823 -0.085 0.000 0.925 92 V HN 0.266 nan 8.190 nan 0.000 0.480 93 P HA 0.081 nan 4.420 nan 0.000 0.267 93 P C -0.862 176.444 177.300 0.011 0.000 1.200 93 P CA -0.354 62.742 63.100 -0.007 0.000 0.772 93 P CB 0.485 32.193 31.700 0.013 0.000 0.855 94 R N 1.691 122.200 120.500 0.016 0.000 2.369 94 R HA 0.381 4.722 4.340 0.002 0.000 0.310 94 R C -0.455 175.866 176.300 0.035 0.000 1.141 94 R CA -0.671 55.442 56.100 0.021 0.000 1.116 94 R CB -0.171 30.139 30.300 0.016 0.000 1.135 94 R HN 0.156 nan 8.270 nan 0.000 0.529 95 V N 5.027 124.971 119.914 0.049 0.000 2.427 95 V HA 0.132 4.253 4.120 0.002 0.000 0.268 95 V C 0.805 176.932 176.094 0.055 0.000 1.046 95 V CA -0.528 61.816 62.300 0.074 0.000 0.970 95 V CB 0.422 32.309 31.823 0.107 0.000 1.001 95 V HN 0.629 nan 8.190 nan 0.000 0.476 96 L N 4.204 125.458 121.223 0.052 0.000 2.482 96 L HA 0.117 4.458 4.340 0.002 0.000 0.273 96 L C 1.270 178.164 176.870 0.040 0.000 1.228 96 L CA 0.242 55.105 54.840 0.039 0.000 0.827 96 L CB 0.165 42.245 42.059 0.035 0.000 1.099 96 L HN 0.711 nan 8.230 nan 0.000 0.494 97 N N 1.100 119.816 118.700 0.027 0.000 2.468 97 N HA 0.007 4.748 4.740 0.002 0.000 0.265 97 N C 0.716 176.243 175.510 0.027 0.000 1.199 97 N CA 0.968 54.031 53.050 0.022 0.000 0.928 97 N CB 0.694 39.187 38.487 0.010 0.000 1.059 97 N HN 0.830 nan 8.380 nan 0.000 0.467 98 G N 2.871 111.691 108.800 0.033 0.000 2.195 98 G HA2 -0.210 3.752 3.960 0.002 0.000 0.224 98 G HA3 -0.210 3.752 3.960 0.002 0.000 0.224 98 G C 0.394 175.336 174.900 0.071 0.000 0.990 98 G CA 0.031 45.156 45.100 0.041 0.000 0.639 98 G HN 0.537 nan 8.290 nan 0.000 0.514 99 L N 1.182 122.458 121.223 0.087 0.000 2.667 99 L HA 0.617 4.958 4.340 0.002 0.000 0.232 99 L C 1.533 178.513 176.870 0.182 0.000 1.138 99 L CA 1.307 56.227 54.840 0.132 0.000 0.921 99 L CB 0.276 42.412 42.059 0.129 0.000 1.180 99 L HN 1.437 nan 8.230 nan 0.000 0.487 100 G N -0.260 108.601 108.800 0.102 0.000 2.483 100 G HA2 -0.070 3.891 3.960 0.002 0.000 0.521 100 G HA3 -0.070 3.891 3.960 0.002 0.000 0.521 100 G C -0.968 173.818 174.900 -0.190 0.000 1.278 100 G CA -0.685 44.382 45.100 -0.055 0.000 0.965 100 G HN -0.035 nan 8.290 nan 0.000 0.504 101 I N 0.464 120.711 120.570 -0.538 0.000 2.607 101 I HA 0.643 4.814 4.170 0.002 0.000 0.290 101 I C 0.426 176.185 176.117 -0.597 0.000 1.129 101 I CA -0.689 60.390 61.300 -0.369 0.000 1.042 101 I CB 2.165 40.078 38.000 -0.146 0.000 1.242 101 I HN 1.147 nan 8.210 nan 0.000 0.421 102 A N 7.082 129.767 122.820 -0.224 0.000 2.306 102 A HA 0.853 5.174 4.320 0.002 0.000 0.314 102 A C -0.678 176.879 177.584 -0.046 0.000 1.164 102 A CA -0.362 51.663 52.037 -0.020 0.000 0.822 102 A CB 0.562 19.665 19.000 0.173 0.000 1.130 102 A HN 0.647 nan 8.150 nan 0.000 0.496 103 I N 3.042 123.593 120.570 -0.031 0.000 2.406 103 I HA 0.405 4.576 4.170 0.002 0.000 0.290 103 I C -0.569 175.542 176.117 -0.009 0.000 0.999 103 I CA -0.344 60.935 61.300 -0.034 0.000 1.124 103 I CB 1.441 39.407 38.000 -0.057 0.000 1.289 103 I HN 0.613 nan 8.210 nan 0.000 0.441 104 L N 2.771 123.988 121.223 -0.010 0.000 2.354 104 L HA 0.678 5.019 4.340 0.002 0.000 0.264 104 L C -0.182 176.689 176.870 0.002 0.000 1.008 104 L CA -0.758 54.080 54.840 -0.003 0.000 0.819 104 L CB 1.826 43.876 42.059 -0.015 0.000 1.339 104 L HN 0.406 nan 8.230 nan 0.000 0.420 105 S N 0.961 116.670 115.700 0.015 0.000 2.430 105 S HA 0.586 5.057 4.470 0.002 0.000 0.289 105 S C -0.086 174.535 174.600 0.035 0.000 1.143 105 S CA -0.142 58.070 58.200 0.020 0.000 1.067 105 S CB 0.265 63.480 63.200 0.025 0.000 0.964 105 S HN 0.884 nan 8.310 nan 0.000 0.485 106 T N 1.111 115.680 114.554 0.026 0.000 2.910 106 T HA 0.445 4.796 4.350 0.002 0.000 0.287 106 T C 1.290 176.010 174.700 0.033 0.000 1.050 106 T CA -0.131 61.990 62.100 0.035 0.000 1.011 106 T CB 1.040 69.919 68.868 0.019 0.000 1.195 106 T HN 0.561 nan 8.240 nan 0.000 0.540 107 S N -0.276 115.447 115.700 0.038 0.000 2.507 107 S HA -0.070 4.402 4.470 0.002 0.000 0.235 107 S C 1.205 175.816 174.600 0.019 0.000 0.988 107 S CA 0.472 58.689 58.200 0.029 0.000 0.944 107 S CB -0.622 62.597 63.200 0.032 0.000 0.762 107 S HN 0.770 nan 8.310 nan 0.000 0.526 108 Q N 1.101 120.911 119.800 0.017 0.000 2.189 108 Q HA 0.479 4.821 4.340 0.002 0.000 0.221 108 Q C 0.725 176.730 176.000 0.008 0.000 0.848 108 Q CA -0.002 55.808 55.803 0.011 0.000 1.007 108 Q CB 0.696 29.440 28.738 0.011 0.000 1.116 108 Q HN 0.682 nan 8.270 nan 0.000 0.481 109 G N -0.069 108.736 108.800 0.008 0.000 2.549 109 G HA2 -0.205 3.756 3.960 0.002 0.000 0.404 109 G HA3 -0.205 3.756 3.960 0.002 0.000 0.404 109 G C -0.772 174.129 174.900 0.002 0.000 1.292 109 G CA -0.951 44.151 45.100 0.003 0.000 0.935 109 G HN 0.035 nan 8.290 nan 0.000 0.512 110 V N 1.095 121.007 119.914 -0.004 0.000 2.455 110 V HA 0.579 4.700 4.120 0.002 0.000 0.273 110 V C 0.829 176.918 176.094 -0.008 0.000 1.045 110 V CA 0.234 62.529 62.300 -0.008 0.000 0.976 110 V CB 0.352 32.164 31.823 -0.018 0.000 0.993 110 V HN 0.670 nan 8.190 nan 0.000 0.475 111 L N 3.948 125.166 121.223 -0.008 0.000 2.350 111 L HA 0.646 4.988 4.340 0.002 0.000 0.260 111 L C 0.402 177.264 176.870 -0.013 0.000 1.015 111 L CA -0.772 54.064 54.840 -0.008 0.000 0.821 111 L CB 2.636 44.693 42.059 -0.005 0.000 1.370 111 L HN 0.658 nan 8.230 nan 0.000 0.416 112 T N -3.945 110.602 114.554 -0.011 0.000 2.849 112 T HA 0.080 4.431 4.350 0.002 0.000 0.284 112 T C 0.922 175.614 174.700 -0.013 0.000 1.004 112 T CA -0.334 61.756 62.100 -0.017 0.000 1.021 112 T CB 0.888 69.750 68.868 -0.011 0.000 1.013 112 T HN 0.788 nan 8.240 nan 0.000 0.527 113 D N 1.475 121.867 120.400 -0.013 0.000 2.172 113 D HA -0.239 4.402 4.640 0.002 0.000 0.196 113 D C 1.396 177.693 176.300 -0.004 0.000 0.999 113 D CA 1.368 55.364 54.000 -0.006 0.000 0.856 113 D CB -0.218 40.588 40.800 0.011 0.000 0.934 113 D HN 0.585 nan 8.370 nan 0.000 0.453 114 K N 0.900 121.299 120.400 -0.001 0.000 2.097 114 K HA -0.068 4.253 4.320 0.002 0.000 0.205 114 K C 2.304 178.904 176.600 0.000 0.000 1.050 114 K CA 1.157 57.445 56.287 0.001 0.000 0.938 114 K CB -0.192 32.310 32.500 0.003 0.000 0.718 114 K HN 0.325 nan 8.250 nan 0.000 0.442 115 E N 0.421 120.620 120.200 -0.001 0.000 2.107 115 E HA -0.072 4.280 4.350 0.002 0.000 0.191 115 E C 2.064 178.663 176.600 -0.002 0.000 0.982 115 E CA 0.854 57.254 56.400 -0.000 0.000 0.809 115 E CB -0.127 29.573 29.700 0.001 0.000 0.756 115 E HN 0.365 nan 8.360 nan 0.000 0.459 116 A N 1.588 124.404 122.820 -0.007 0.000 1.933 116 A HA -0.187 4.134 4.320 0.002 0.000 0.218 116 A C 2.054 179.633 177.584 -0.009 0.000 1.175 116 A CA 1.204 53.234 52.037 -0.011 0.000 0.628 116 A CB -0.312 18.675 19.000 -0.023 0.000 0.814 116 A HN 0.068 nan 8.150 nan 0.000 0.444 117 R N -0.922 119.574 120.500 -0.008 0.000 2.066 117 R HA -0.145 4.196 4.340 0.002 0.000 0.232 117 R C 2.546 178.847 176.300 0.003 0.000 1.131 117 R CA 1.513 57.611 56.100 -0.003 0.000 0.955 117 R CB -0.367 29.933 30.300 -0.000 0.000 0.851 117 R HN 0.773 nan 8.270 nan 0.000 0.432 118 Q N 1.249 121.050 119.800 0.003 0.000 2.124 118 Q HA -0.147 4.194 4.340 0.002 0.000 0.202 118 Q C 1.286 177.290 176.000 0.005 0.000 0.977 118 Q CA 1.510 57.316 55.803 0.005 0.000 0.850 118 Q CB 0.214 28.954 28.738 0.004 0.000 0.901 118 Q HN 0.205 nan 8.270 nan 0.000 0.429 119 K N -1.031 119.371 120.400 0.005 0.000 2.426 119 K HA 0.101 4.422 4.320 0.002 0.000 0.193 119 K C 0.451 177.057 176.600 0.009 0.000 1.028 119 K CA 0.477 56.767 56.287 0.006 0.000 1.047 119 K CB 0.561 33.065 32.500 0.006 0.000 0.821 119 K HN 0.397 nan 8.250 nan 0.000 0.513 120 G N 2.293 111.098 108.800 0.008 0.000 2.256 120 G HA2 -0.232 3.729 3.960 0.002 0.000 0.272 120 G HA3 -0.232 3.729 3.960 0.002 0.000 0.272 120 G C -0.150 174.758 174.900 0.014 0.000 1.076 120 G CA 0.704 45.812 45.100 0.013 0.000 0.882 120 G HN 0.302 nan 8.290 nan 0.000 0.497 121 T N -1.325 113.231 114.554 0.004 0.000 2.903 121 T HA 0.794 5.146 4.350 0.002 0.000 0.299 121 T C 0.812 175.496 174.700 -0.027 0.000 1.093 121 T CA 0.854 62.956 62.100 0.003 0.000 1.002 121 T CB 1.604 70.478 68.868 0.010 0.000 1.127 121 T HN 1.263 nan 8.240 nan 0.000 0.488 122 G N 0.495 109.272 108.800 -0.038 0.000 2.828 122 G HA2 0.857 4.818 3.960 0.002 0.000 0.244 122 G HA3 0.857 4.818 3.960 0.002 0.000 0.244 122 G C 0.185 175.022 174.900 -0.105 0.000 1.365 122 G CA -0.242 44.775 45.100 -0.138 0.000 1.041 122 G HN 1.332 nan 8.290 nan 0.000 0.560 123 G N -1.688 106.966 108.800 -0.243 0.000 2.333 123 G HA2 0.378 4.340 3.960 0.002 0.000 0.288 123 G HA3 0.378 4.340 3.960 0.002 0.000 0.288 123 G C -1.604 173.282 174.900 -0.023 0.000 1.286 123 G CA -0.504 44.593 45.100 -0.004 0.000 0.865 123 G HN 0.662 nan 8.290 nan 0.000 0.506 124 E N -0.221 120.054 120.200 0.125 0.000 2.175 124 E HA 0.541 4.892 4.350 0.002 0.000 0.278 124 E C -0.146 176.479 176.600 0.041 0.000 0.969 124 E CA -0.715 55.763 56.400 0.131 0.000 0.796 124 E CB 1.034 30.823 29.700 0.148 0.000 1.104 124 E HN 0.356 nan 8.360 nan 0.000 0.395 125 I N 7.378 127.960 120.570 0.021 0.000 2.322 125 I HA 0.081 4.253 4.170 0.002 0.000 0.292 125 I C 1.240 177.374 176.117 0.028 0.000 1.060 125 I CA 0.063 61.373 61.300 0.018 0.000 1.309 125 I CB 0.423 38.432 38.000 0.015 0.000 1.415 125 I HN 0.659 nan 8.210 nan 0.000 0.492 126 I N 3.127 123.711 120.570 0.023 0.000 3.462 126 I HA 0.480 4.651 4.170 0.002 0.000 0.290 126 I C 0.836 176.962 176.117 0.015 0.000 1.236 126 I CA 0.170 61.480 61.300 0.016 0.000 1.418 126 I CB 0.287 38.291 38.000 0.007 0.000 1.102 126 I HN 0.505 nan 8.210 nan 0.000 0.441 127 A N -0.150 122.683 122.820 0.022 0.000 2.609 127 A HA 0.722 5.043 4.320 0.002 0.000 0.291 127 A C -2.117 175.506 177.584 0.065 0.000 1.096 127 A CA -0.380 51.670 52.037 0.021 0.000 0.684 127 A CB 1.257 20.238 19.000 -0.031 0.000 1.282 127 A HN 0.237 nan 8.150 nan 0.000 0.412 128 Y N 0.108 120.358 120.300 -0.083 0.000 2.470 128 Y HA 0.601 5.152 4.550 0.002 0.000 0.341 128 Y C -1.217 174.595 175.900 -0.147 0.000 1.021 128 Y CA -0.487 57.557 58.100 -0.093 0.000 1.025 128 Y CB 2.220 40.641 38.460 -0.065 0.000 1.266 128 Y HN 0.667 nan 8.280 nan 0.000 0.448 129 V N 7.024 126.590 119.914 -0.580 0.000 2.789 129 V HA 0.613 4.734 4.120 0.002 0.000 0.311 129 V C -0.789 174.986 176.094 -0.532 0.000 1.073 129 V CA -0.816 61.152 62.300 -0.552 0.000 0.921 129 V CB 1.931 33.238 31.823 -0.859 0.000 1.009 129 V HN 0.813 nan 8.190 nan 0.000 0.426 130 I N 0.000 120.411 120.570 -0.266 0.000 2.984 130 I HA 0.000 4.171 4.170 0.002 0.000 0.288 130 I CA 0.000 61.317 61.300 0.028 0.000 1.566 130 I CB 0.000 38.086 38.000 0.144 0.000 1.214 130 I HN 0.000 nan 8.210 nan 0.000 0.494