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 2c8t_1_I DATA FIRST_RESID 15 DATA SEQUENCE SLTDSVYERL LSERIIFLGS EVNDEIANRL CAQILLLAAE DASKDISLYI DATA SEQUENCE NSPGGSISAG MAIYDTMVLA PCDIATYAMG MAASMGEFLL AAGTKGKRYA DATA SEQUENCE LPHARILMHQ PLXXXXXXXX XIAIQAEQFA VIKKEMFRLN AEFTGQPIER DATA SEQUENCE IEADSDRDRW FTAAEALEYG FVDHIITRAH 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.590 174.600 -0.016 0.000 1.055 15 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 15 S CB 0.000 63.203 63.200 0.004 0.000 0.593 16 L N 1.393 122.598 121.223 -0.030 0.000 1.990 16 L HA -0.033 4.307 4.340 0.001 0.000 0.213 16 L C 2.401 179.223 176.870 -0.079 0.000 1.072 16 L CA 3.553 58.361 54.840 -0.053 0.000 0.755 16 L CB -0.918 41.106 42.059 -0.058 0.000 0.889 16 L HN 0.877 nan 8.230 nan 0.000 0.432 17 T N -0.317 114.196 114.554 -0.067 0.000 2.635 17 T HA -0.211 4.139 4.350 0.001 0.000 0.267 17 T C 1.547 176.227 174.700 -0.034 0.000 1.040 17 T CA 1.735 63.781 62.100 -0.090 0.000 1.156 17 T CB -0.462 68.406 68.868 0.001 0.000 0.863 17 T HN 0.460 nan 8.240 nan 0.000 0.430 18 D N 0.536 120.965 120.400 0.048 0.000 2.117 18 D HA -0.069 4.572 4.640 0.001 0.000 0.197 18 D C 2.394 178.723 176.300 0.049 0.000 0.987 18 D CA 1.101 55.159 54.000 0.097 0.000 0.829 18 D CB -0.547 40.290 40.800 0.061 0.000 0.961 18 D HN 0.304 nan 8.370 nan 0.000 0.460 19 S N -0.027 115.670 115.700 -0.005 0.000 2.370 19 S HA -0.142 4.329 4.470 0.001 0.000 0.226 19 S C 2.166 176.732 174.600 -0.056 0.000 1.033 19 S CA 1.054 59.240 58.200 -0.023 0.000 1.011 19 S CB -0.265 62.914 63.200 -0.035 0.000 0.852 19 S HN 0.036 nan 8.310 nan 0.000 0.457 20 V N 0.561 120.394 119.914 -0.135 0.000 2.261 20 V HA -0.153 3.968 4.120 0.001 0.000 0.246 20 V C 2.038 178.006 176.094 -0.209 0.000 1.047 20 V CA 2.102 64.266 62.300 -0.227 0.000 1.015 20 V CB -0.967 30.626 31.823 -0.382 0.000 0.642 20 V HN 0.624 nan 8.190 nan 0.000 0.446 21 Y N 0.376 120.627 120.300 -0.082 0.000 2.207 21 Y HA -0.248 4.302 4.550 0.001 0.000 0.287 21 Y C 2.599 178.499 175.900 -0.000 0.000 1.156 21 Y CA 1.760 59.827 58.100 -0.056 0.000 1.182 21 Y CB -0.166 38.256 38.460 -0.063 0.000 0.979 21 Y HN 0.319 nan 8.280 nan 0.000 0.521 22 E N -0.041 120.238 120.200 0.132 0.000 2.031 22 E HA -0.209 4.142 4.350 0.001 0.000 0.193 22 E C 2.308 178.944 176.600 0.060 0.000 0.994 22 E CA 0.972 57.423 56.400 0.085 0.000 0.800 22 E CB -0.093 29.639 29.700 0.053 0.000 0.752 22 E HN 0.367 nan 8.360 nan 0.000 0.447 23 R N 0.151 120.668 120.500 0.029 0.000 2.091 23 R HA -0.157 4.184 4.340 0.001 0.000 0.238 23 R C 2.316 178.636 176.300 0.034 0.000 1.136 23 R CA 0.811 56.920 56.100 0.016 0.000 0.959 23 R CB -0.365 29.927 30.300 -0.014 0.000 0.856 23 R HN 0.147 nan 8.270 nan 0.000 0.437 24 L N 0.760 122.013 121.223 0.050 0.000 2.201 24 L HA -0.108 4.233 4.340 0.001 0.000 0.212 24 L C 2.052 178.997 176.870 0.125 0.000 1.105 24 L CA 1.164 56.059 54.840 0.091 0.000 0.775 24 L CB -0.460 41.682 42.059 0.137 0.000 0.913 24 L HN 0.112 nan 8.230 nan 0.000 0.440 25 L N -1.596 119.701 121.223 0.124 0.000 2.217 25 L HA -0.059 4.281 4.340 0.001 0.000 0.211 25 L C 2.265 179.182 176.870 0.077 0.000 1.107 25 L CA 1.286 56.193 54.840 0.113 0.000 0.783 25 L CB -0.419 41.704 42.059 0.107 0.000 0.919 25 L HN 0.118 nan 8.230 nan 0.000 0.442 26 S N -0.421 115.316 115.700 0.061 0.000 2.555 26 S HA -0.008 4.463 4.470 0.001 0.000 0.230 26 S C 1.196 175.821 174.600 0.042 0.000 0.978 26 S CA 0.512 58.739 58.200 0.044 0.000 0.934 26 S CB -0.250 62.969 63.200 0.032 0.000 0.766 26 S HN 0.456 nan 8.310 nan 0.000 0.533 27 E N 1.001 121.232 120.200 0.052 0.000 2.451 27 E HA 0.145 4.496 4.350 0.001 0.000 0.194 27 E C -0.181 176.455 176.600 0.059 0.000 1.027 27 E CA -0.148 56.281 56.400 0.048 0.000 0.914 27 E CB 0.182 29.909 29.700 0.045 0.000 1.054 27 E HN 0.270 nan 8.360 nan 0.000 0.461 28 R N 0.137 120.675 120.500 0.064 0.000 3.516 28 R HA -0.191 4.149 4.340 0.001 0.000 0.271 28 R C -0.064 176.291 176.300 0.093 0.000 1.098 28 R CA 0.689 56.831 56.100 0.070 0.000 0.732 28 R CB -2.845 27.488 30.300 0.055 0.000 1.152 28 R HN 0.254 nan 8.270 nan 0.000 0.455 29 I N 0.810 121.454 120.570 0.122 0.000 2.433 29 I HA 0.530 4.701 4.170 0.001 0.000 0.292 29 I C 0.461 176.715 176.117 0.228 0.000 1.001 29 I CA -0.830 60.571 61.300 0.168 0.000 1.119 29 I CB 1.926 40.028 38.000 0.171 0.000 1.289 29 I HN -0.003 nan 8.210 nan 0.000 0.438 30 I N 5.076 125.766 120.570 0.199 0.000 2.686 30 I HA 0.418 4.589 4.170 0.001 0.000 0.295 30 I C -1.443 174.747 176.117 0.122 0.000 1.114 30 I CA -0.514 60.913 61.300 0.211 0.000 1.038 30 I CB 2.751 40.821 38.000 0.116 0.000 1.238 30 I HN 0.315 nan 8.210 nan 0.000 0.420 31 F N 5.840 125.839 119.950 0.081 0.000 2.482 31 F HA 0.455 4.983 4.527 0.001 0.000 0.331 31 F C -0.384 175.426 175.800 0.015 0.000 1.115 31 F CA -0.687 57.356 58.000 0.070 0.000 0.955 31 F CB 1.814 40.821 39.000 0.011 0.000 1.136 31 F HN 0.120 nan 8.300 nan 0.000 0.452 32 L N 3.444 124.775 121.223 0.179 0.000 2.313 32 L HA 0.604 4.945 4.340 0.001 0.000 0.273 32 L C 0.361 177.334 176.870 0.172 0.000 1.028 32 L CA 0.207 55.128 54.840 0.135 0.000 0.871 32 L CB 0.651 42.767 42.059 0.095 0.000 1.242 32 L HN 0.700 nan 8.230 nan 0.000 0.434 33 G N 1.886 110.780 108.800 0.158 0.000 3.519 33 G HA2 0.390 4.350 3.960 0.001 0.000 0.269 33 G HA3 0.390 4.350 3.960 0.001 0.000 0.269 33 G C 0.082 175.035 174.900 0.090 0.000 1.028 33 G CA 0.615 45.814 45.100 0.164 0.000 0.809 33 G HN 0.714 nan 8.290 nan 0.000 0.521 34 S N -1.194 114.545 115.700 0.065 0.000 2.757 34 S HA 0.483 4.954 4.470 0.001 0.000 0.285 34 S C -0.900 173.724 174.600 0.041 0.000 1.196 34 S CA -0.667 57.559 58.200 0.044 0.000 0.856 34 S CB 1.343 64.559 63.200 0.026 0.000 1.212 34 S HN 0.010 nan 8.310 nan 0.000 0.516 35 E N 0.764 120.982 120.200 0.030 0.000 2.820 35 E HA 0.145 4.496 4.350 0.001 0.000 0.251 35 E C -0.502 176.117 176.600 0.032 0.000 0.944 35 E CA 0.087 56.504 56.400 0.028 0.000 0.955 35 E CB 0.133 29.844 29.700 0.019 0.000 0.904 35 E HN 0.495 nan 8.360 nan 0.000 0.513 36 V N 7.080 127.018 119.914 0.040 0.000 2.324 36 V HA 0.023 4.143 4.120 0.001 0.000 0.244 36 V C 0.473 176.586 176.094 0.031 0.000 1.144 36 V CA -0.187 62.137 62.300 0.041 0.000 1.158 36 V CB -1.184 30.670 31.823 0.051 0.000 1.254 36 V HN 0.637 nan 8.190 nan 0.000 0.492 37 N N 2.423 121.137 118.700 0.025 0.000 2.525 37 N HA 0.270 5.011 4.740 0.001 0.000 0.288 37 N C 0.380 175.901 175.510 0.019 0.000 1.242 37 N CA -0.785 52.276 53.050 0.019 0.000 0.905 37 N CB 1.300 39.795 38.487 0.013 0.000 1.258 37 N HN 0.145 nan 8.380 nan 0.000 0.551 38 D N 0.059 120.469 120.400 0.015 0.000 2.123 38 D HA -0.199 4.442 4.640 0.001 0.000 0.196 38 D C 1.348 177.657 176.300 0.016 0.000 0.992 38 D CA 1.637 55.647 54.000 0.016 0.000 0.833 38 D CB -0.112 40.695 40.800 0.013 0.000 0.954 38 D HN 0.767 nan 8.370 nan 0.000 0.455 39 E N 0.862 121.069 120.200 0.012 0.000 2.023 39 E HA -0.154 4.197 4.350 0.001 0.000 0.196 39 E C 2.177 178.783 176.600 0.010 0.000 1.003 39 E CA 0.923 57.328 56.400 0.009 0.000 0.809 39 E CB -0.518 29.186 29.700 0.006 0.000 0.755 39 E HN 0.263 nan 8.360 nan 0.000 0.449 40 I N 0.419 120.996 120.570 0.010 0.000 2.208 40 I HA -0.311 3.859 4.170 0.001 0.000 0.245 40 I C 2.357 178.486 176.117 0.020 0.000 1.097 40 I CA 1.176 62.482 61.300 0.011 0.000 1.363 40 I CB -0.378 37.629 38.000 0.012 0.000 1.051 40 I HN 0.277 nan 8.210 nan 0.000 0.413 41 A N 0.814 123.650 122.820 0.026 0.000 1.865 41 A HA -0.269 4.051 4.320 0.001 0.000 0.217 41 A C 2.074 179.677 177.584 0.031 0.000 1.191 41 A CA 2.243 54.301 52.037 0.035 0.000 0.623 41 A CB -0.824 18.198 19.000 0.037 0.000 0.826 41 A HN 0.417 nan 8.150 nan 0.000 0.444 42 N N -0.474 118.240 118.700 0.024 0.000 2.061 42 N HA -0.182 4.558 4.740 0.001 0.000 0.193 42 N C 1.858 177.380 175.510 0.019 0.000 1.030 42 N CA 1.492 54.555 53.050 0.021 0.000 0.856 42 N CB -0.498 37.998 38.487 0.016 0.000 1.023 42 N HN 0.487 nan 8.380 nan 0.000 0.424 43 R N 0.698 121.207 120.500 0.016 0.000 2.096 43 R HA -0.013 4.327 4.340 0.001 0.000 0.235 43 R C 2.191 178.502 176.300 0.018 0.000 1.127 43 R CA 0.644 56.751 56.100 0.013 0.000 0.968 43 R CB -0.413 29.889 30.300 0.003 0.000 0.861 43 R HN 0.264 nan 8.270 nan 0.000 0.440 44 L N -0.066 121.172 121.223 0.024 0.000 2.027 44 L HA -0.255 4.086 4.340 0.001 0.000 0.206 44 L C 2.620 179.511 176.870 0.034 0.000 1.074 44 L CA 1.415 56.275 54.840 0.034 0.000 0.745 44 L CB -0.432 41.653 42.059 0.044 0.000 0.898 44 L HN 0.377 nan 8.230 nan 0.000 0.433 45 C N -0.435 118.884 119.300 0.033 0.000 2.398 45 C HA -0.221 4.239 4.460 0.001 0.000 0.276 45 C C 3.061 178.064 174.990 0.023 0.000 1.222 45 C CA 0.770 59.804 59.018 0.028 0.000 1.746 45 C CB -1.160 26.596 27.740 0.027 0.000 2.039 45 C HN 0.665 nan 8.230 nan 0.000 0.470 46 A N -0.164 122.670 122.820 0.022 0.000 1.873 46 A HA -0.307 4.013 4.320 0.001 0.000 0.218 46 A C 2.056 179.654 177.584 0.024 0.000 1.193 46 A CA 2.129 54.179 52.037 0.021 0.000 0.629 46 A CB -0.780 18.231 19.000 0.019 0.000 0.826 46 A HN 0.754 nan 8.150 nan 0.000 0.447 47 Q N -0.630 119.187 119.800 0.029 0.000 2.061 47 Q HA -0.142 4.199 4.340 0.001 0.000 0.204 47 Q C 2.104 178.125 176.000 0.035 0.000 0.984 47 Q CA 1.718 57.543 55.803 0.037 0.000 0.846 47 Q CB -0.347 28.418 28.738 0.046 0.000 0.902 47 Q HN 0.769 nan 8.270 nan 0.000 0.421 48 I N 0.508 121.097 120.570 0.032 0.000 2.127 48 I HA -0.339 3.831 4.170 0.001 0.000 0.241 48 I C 2.222 178.350 176.117 0.018 0.000 1.075 48 I CA 1.220 62.535 61.300 0.025 0.000 1.334 48 I CB -0.404 37.607 38.000 0.019 0.000 1.040 48 I HN 0.249 nan 8.210 nan 0.000 0.405 49 L N -0.034 121.199 121.223 0.016 0.000 2.042 49 L HA -0.249 4.091 4.340 0.001 0.000 0.210 49 L C 2.620 179.499 176.870 0.015 0.000 1.076 49 L CA 1.076 55.923 54.840 0.012 0.000 0.749 49 L CB -0.560 41.506 42.059 0.011 0.000 0.893 49 L HN 0.304 nan 8.230 nan 0.000 0.432 50 L N -0.197 121.038 121.223 0.020 0.000 2.017 50 L HA -0.220 4.121 4.340 0.001 0.000 0.208 50 L C 2.328 179.211 176.870 0.022 0.000 1.073 50 L CA 1.763 56.616 54.840 0.021 0.000 0.745 50 L CB -0.505 41.569 42.059 0.026 0.000 0.894 50 L HN 0.093 nan 8.230 nan 0.000 0.432 51 L N -0.511 120.728 121.223 0.027 0.000 2.012 51 L HA -0.215 4.125 4.340 0.001 0.000 0.210 51 L C 2.706 179.589 176.870 0.021 0.000 1.073 51 L CA 1.372 56.229 54.840 0.028 0.000 0.748 51 L CB -1.021 41.059 42.059 0.035 0.000 0.891 51 L HN 0.430 nan 8.230 nan 0.000 0.431 52 A N -0.051 122.778 122.820 0.016 0.000 1.940 52 A HA -0.196 4.125 4.320 0.001 0.000 0.219 52 A C 2.487 180.077 177.584 0.010 0.000 1.176 52 A CA 1.839 53.883 52.037 0.011 0.000 0.631 52 A CB -0.649 18.355 19.000 0.005 0.000 0.814 52 A HN 0.441 nan 8.150 nan 0.000 0.446 53 A N -0.547 122.279 122.820 0.011 0.000 1.969 53 A HA -0.113 4.208 4.320 0.001 0.000 0.218 53 A C 1.915 179.505 177.584 0.011 0.000 1.169 53 A CA 1.525 53.568 52.037 0.010 0.000 0.635 53 A CB -0.409 18.597 19.000 0.011 0.000 0.810 53 A HN 0.628 nan 8.150 nan 0.000 0.445 54 E N -1.094 119.115 120.200 0.014 0.000 2.152 54 E HA -0.080 4.271 4.350 0.001 0.000 0.192 54 E C -0.360 176.248 176.600 0.013 0.000 0.983 54 E CA 0.920 57.328 56.400 0.015 0.000 0.818 54 E CB 0.228 29.939 29.700 0.018 0.000 0.758 54 E HN 0.491 nan 8.360 nan 0.000 0.467 55 D N -2.033 118.376 120.400 0.013 0.000 2.484 55 D HA 0.141 4.782 4.640 0.001 0.000 0.206 55 D C -0.634 175.673 176.300 0.011 0.000 1.322 55 D CA -0.061 53.947 54.000 0.012 0.000 0.913 55 D CB 1.228 42.037 40.800 0.014 0.000 1.559 55 D HN -0.026 nan 8.370 nan 0.000 0.565 56 A N 2.310 125.135 122.820 0.008 0.000 2.169 56 A HA 0.031 4.351 4.320 0.001 0.000 0.212 56 A C 1.814 179.401 177.584 0.006 0.000 1.153 56 A CA 1.402 53.443 52.037 0.006 0.000 0.756 56 A CB 0.049 19.051 19.000 0.004 0.000 0.813 56 A HN 0.484 nan 8.150 nan 0.000 0.471 57 S N -0.645 115.059 115.700 0.008 0.000 2.441 57 S HA 0.142 4.613 4.470 0.001 0.000 0.224 57 S C 0.884 175.491 174.600 0.011 0.000 1.043 57 S CA 0.084 58.288 58.200 0.008 0.000 0.948 57 S CB -0.214 62.990 63.200 0.007 0.000 0.810 57 S HN 0.380 nan 8.310 nan 0.000 0.504 58 K N 2.011 122.419 120.400 0.014 0.000 2.355 58 K HA 0.181 4.502 4.320 0.001 0.000 0.270 58 K C -0.607 176.007 176.600 0.024 0.000 1.003 58 K CA -0.207 56.092 56.287 0.019 0.000 0.957 58 K CB 0.247 32.759 32.500 0.020 0.000 0.939 58 K HN 0.284 nan 8.250 nan 0.000 0.482 59 D N 1.335 121.754 120.400 0.031 0.000 2.361 59 D HA 0.145 4.786 4.640 0.001 0.000 0.239 59 D C -0.050 176.277 176.300 0.045 0.000 1.200 59 D CA 0.271 54.294 54.000 0.040 0.000 0.915 59 D CB 0.531 41.364 40.800 0.056 0.000 1.170 59 D HN 0.254 nan 8.370 nan 0.000 0.444 60 I N 0.447 121.046 120.570 0.048 0.000 2.509 60 I HA 0.174 4.345 4.170 0.001 0.000 0.293 60 I C -0.284 175.876 176.117 0.071 0.000 1.020 60 I CA -0.559 60.774 61.300 0.055 0.000 1.088 60 I CB 1.803 39.827 38.000 0.041 0.000 1.267 60 I HN 0.025 nan 8.210 nan 0.000 0.430 61 S N 6.265 122.013 115.700 0.081 0.000 2.433 61 S HA 0.500 4.971 4.470 0.001 0.000 0.310 61 S C -0.697 173.917 174.600 0.022 0.000 1.097 61 S CA -0.441 57.804 58.200 0.076 0.000 1.103 61 S CB 1.283 64.516 63.200 0.055 0.000 0.992 61 S HN 0.353 nan 8.310 nan 0.000 0.469 62 L N 4.857 126.067 121.223 -0.021 0.000 2.280 62 L HA 0.551 4.892 4.340 0.001 0.000 0.287 62 L C -1.702 175.054 176.870 -0.190 0.000 1.023 62 L CA -0.495 54.312 54.840 -0.054 0.000 0.819 62 L CB 0.120 42.175 42.059 -0.008 0.000 1.212 62 L HN 0.553 nan 8.230 nan 0.000 0.420 63 Y N 5.618 125.722 120.300 -0.328 0.000 2.320 63 Y HA 0.558 5.108 4.550 0.001 0.000 0.334 63 Y C 0.039 175.817 175.900 -0.202 0.000 1.055 63 Y CA -0.166 57.707 58.100 -0.379 0.000 1.143 63 Y CB 1.296 39.183 38.460 -0.955 0.000 1.193 63 Y HN 0.446 nan 8.280 nan 0.000 0.477 64 I N 3.923 124.543 120.570 0.083 0.000 2.382 64 I HA 0.278 4.449 4.170 0.001 0.000 0.286 64 I C -0.516 175.686 176.117 0.142 0.000 1.002 64 I CA -0.571 60.791 61.300 0.103 0.000 1.135 64 I CB 1.280 39.321 38.000 0.068 0.000 1.288 64 I HN 0.549 nan 8.210 nan 0.000 0.448 65 N N 4.396 123.191 118.700 0.159 0.000 2.722 65 N HA 0.257 4.998 4.740 0.001 0.000 0.242 65 N C -1.617 173.963 175.510 0.116 0.000 1.398 65 N CA -0.102 53.035 53.050 0.146 0.000 0.755 65 N CB 1.308 39.907 38.487 0.186 0.000 1.268 65 N HN 0.559 nan 8.380 nan 0.000 0.522 66 S N 1.914 117.666 115.700 0.087 0.000 2.536 66 S HA 0.586 5.057 4.470 0.001 0.000 0.271 66 S C -2.407 172.223 174.600 0.051 0.000 1.134 66 S CA -1.135 57.107 58.200 0.071 0.000 0.897 66 S CB 1.707 64.954 63.200 0.078 0.000 1.094 66 S HN 0.242 nan 8.310 nan 0.000 0.473 67 P HA 0.257 nan 4.420 nan 0.000 0.245 67 P C 1.007 178.328 177.300 0.035 0.000 1.212 67 P CA 1.048 64.159 63.100 0.019 0.000 0.774 67 P CB -0.444 31.257 31.700 0.002 0.000 0.999 68 G N -0.579 108.253 108.800 0.054 0.000 2.499 68 G HA2 0.192 4.153 3.960 0.001 0.000 0.232 68 G HA3 0.192 4.153 3.960 0.001 0.000 0.232 68 G C -0.017 174.919 174.900 0.060 0.000 1.251 68 G CA -0.154 44.989 45.100 0.070 0.000 0.917 68 G HN 0.686 nan 8.290 nan 0.000 0.580 69 G N -1.995 106.845 108.800 0.067 0.000 2.332 69 G HA2 0.531 4.491 3.960 0.001 0.000 0.265 69 G HA3 0.531 4.491 3.960 0.001 0.000 0.265 69 G C 0.320 175.248 174.900 0.047 0.000 1.329 69 G CA 1.011 46.143 45.100 0.054 0.000 0.949 69 G HN 2.419 nan 8.290 nan 0.000 0.476 70 S N -0.291 115.430 115.700 0.034 0.000 2.593 70 S HA 0.120 4.591 4.470 0.001 0.000 0.300 70 S C 1.888 176.497 174.600 0.015 0.000 1.267 70 S CA 0.476 58.694 58.200 0.030 0.000 1.065 70 S CB -0.168 63.044 63.200 0.021 0.000 0.807 70 S HN 0.670 nan 8.310 nan 0.000 0.499 71 I N 4.342 124.925 120.570 0.021 0.000 2.127 71 I HA -0.229 3.941 4.170 0.001 0.000 0.241 71 I C 2.646 178.723 176.117 -0.066 0.000 1.075 71 I CA 1.903 63.167 61.300 -0.060 0.000 1.334 71 I CB -0.606 37.354 38.000 -0.066 0.000 1.040 71 I HN 0.906 nan 8.210 nan 0.000 0.405 72 S N 1.031 116.726 115.700 -0.008 0.000 2.402 72 S HA -0.076 4.394 4.470 0.001 0.000 0.229 72 S C 2.183 176.790 174.600 0.011 0.000 1.021 72 S CA 0.724 58.923 58.200 -0.002 0.000 0.974 72 S CB -0.574 62.640 63.200 0.022 0.000 0.800 72 S HN 0.432 nan 8.310 nan 0.000 0.484 73 A N 2.319 125.149 122.820 0.016 0.000 1.865 73 A HA 0.150 4.471 4.320 0.001 0.000 0.217 73 A C 2.437 180.043 177.584 0.037 0.000 1.191 73 A CA 1.680 53.733 52.037 0.026 0.000 0.623 73 A CB -1.791 17.224 19.000 0.026 0.000 0.826 73 A HN 0.633 nan 8.150 nan 0.000 0.444 74 G N -1.424 107.388 108.800 0.020 0.000 2.432 74 G HA2 -0.163 3.797 3.960 0.001 0.000 0.219 74 G HA3 -0.163 3.797 3.960 0.001 0.000 0.219 74 G C 1.461 176.410 174.900 0.082 0.000 1.135 74 G CA 1.452 46.578 45.100 0.044 0.000 0.767 74 G HN 0.399 nan 8.290 nan 0.000 0.550 75 M N 1.106 120.720 119.600 0.024 0.000 2.254 75 M HA 0.330 4.810 4.480 0.001 0.000 0.265 75 M C 2.687 179.094 176.300 0.178 0.000 1.066 75 M CA 1.056 56.415 55.300 0.097 0.000 1.123 75 M CB -0.330 32.267 32.600 -0.005 0.000 1.388 75 M HN 0.223 nan 8.290 nan 0.000 0.425 76 A N 0.260 123.143 122.820 0.105 0.000 1.883 76 A HA -0.174 4.147 4.320 0.001 0.000 0.217 76 A C 2.151 179.796 177.584 0.101 0.000 1.186 76 A CA 1.979 54.069 52.037 0.089 0.000 0.624 76 A CB -1.091 17.944 19.000 0.058 0.000 0.822 76 A HN 0.541 nan 8.150 nan 0.000 0.444 77 I N -2.025 118.618 120.570 0.121 0.000 2.127 77 I HA -0.293 3.878 4.170 0.001 0.000 0.241 77 I C 2.484 178.696 176.117 0.157 0.000 1.075 77 I CA 2.024 63.398 61.300 0.124 0.000 1.334 77 I CB -0.671 37.407 38.000 0.131 0.000 1.040 77 I HN 0.530 nan 8.210 nan 0.000 0.405 78 Y N 2.380 122.768 120.300 0.147 0.000 2.040 78 Y HA -0.387 4.163 4.550 0.001 0.000 0.275 78 Y C 2.242 178.221 175.900 0.131 0.000 1.171 78 Y CA 2.075 60.290 58.100 0.192 0.000 1.123 78 Y CB -0.656 38.036 38.460 0.388 0.000 0.963 78 Y HN 0.215 nan 8.280 nan 0.000 0.493 79 D N -0.694 119.683 120.400 -0.040 0.000 2.116 79 D HA -0.191 4.450 4.640 0.001 0.000 0.193 79 D C 2.166 178.381 176.300 -0.142 0.000 0.998 79 D CA 2.306 56.227 54.000 -0.131 0.000 0.836 79 D CB -0.619 40.196 40.800 0.024 0.000 0.951 79 D HN 0.467 nan 8.370 nan 0.000 0.449 80 T N 0.536 115.053 114.554 -0.061 0.000 2.746 80 T HA -0.111 4.240 4.350 0.001 0.000 0.267 80 T C 2.152 176.809 174.700 -0.073 0.000 1.039 80 T CA 0.902 62.976 62.100 -0.044 0.000 1.142 80 T CB -0.154 68.712 68.868 -0.003 0.000 0.866 80 T HN 0.158 nan 8.240 nan 0.000 0.444 81 M N 0.571 120.114 119.600 -0.096 0.000 2.080 81 M HA -0.116 4.365 4.480 0.001 0.000 0.260 81 M C 2.461 178.667 176.300 -0.157 0.000 1.068 81 M CA 1.391 56.627 55.300 -0.107 0.000 1.109 81 M CB -0.638 31.906 32.600 -0.092 0.000 1.342 81 M HN 0.096 nan 8.290 nan 0.000 0.405 82 V N 0.325 120.069 119.914 -0.282 0.000 2.295 82 V HA -0.259 3.862 4.120 0.001 0.000 0.246 82 V C 2.294 178.311 176.094 -0.129 0.000 1.049 82 V CA 1.598 63.750 62.300 -0.247 0.000 1.024 82 V CB -0.663 30.937 31.823 -0.370 0.000 0.648 82 V HN 0.397 nan 8.190 nan 0.000 0.447 83 L N 1.123 122.279 121.223 -0.112 0.000 1.990 83 L HA -0.028 4.313 4.340 0.001 0.000 0.213 83 L C 1.594 178.437 176.870 -0.043 0.000 1.072 83 L CA 1.878 56.681 54.840 -0.061 0.000 0.755 83 L CB -0.847 41.185 42.059 -0.045 0.000 0.889 83 L HN 0.258 nan 8.230 nan 0.000 0.432 84 A N -0.213 122.582 122.820 -0.043 0.000 2.561 84 A HA 0.148 4.468 4.320 0.001 0.000 0.251 84 A C -1.388 176.180 177.584 -0.026 0.000 1.062 84 A CA -0.406 51.615 52.037 -0.027 0.000 0.761 84 A CB -0.599 18.388 19.000 -0.020 0.000 0.986 84 A HN 0.392 nan 8.150 nan 0.000 0.510 85 P HA -0.069 nan 4.420 nan 0.000 0.218 85 P C 0.563 177.857 177.300 -0.010 0.000 1.149 85 P CA 1.123 64.215 63.100 -0.012 0.000 0.817 85 P CB -0.404 31.293 31.700 -0.006 0.000 0.785 86 C N -1.063 118.233 119.300 -0.007 0.000 2.520 86 C HA 0.412 4.873 4.460 0.001 0.000 0.376 86 C C 0.468 175.455 174.990 -0.005 0.000 1.268 86 C CA -1.505 57.512 59.018 -0.001 0.000 2.414 86 C CB -0.285 27.459 27.740 0.006 0.000 2.521 86 C HN 0.077 nan 8.230 nan 0.000 0.618 87 D N 0.599 120.999 120.400 0.000 0.000 2.423 87 D HA 0.355 4.995 4.640 0.001 0.000 0.238 87 D C -0.248 176.053 176.300 0.002 0.000 1.142 87 D CA 0.533 54.531 54.000 -0.002 0.000 0.884 87 D CB 0.428 41.232 40.800 0.008 0.000 1.199 87 D HN 0.557 nan 8.370 nan 0.000 0.438 88 I N 1.574 122.137 120.570 -0.012 0.000 2.411 88 I HA 0.368 4.538 4.170 0.001 0.000 0.284 88 I C -0.057 176.055 176.117 -0.008 0.000 1.012 88 I CA -0.672 60.626 61.300 -0.004 0.000 1.119 88 I CB 1.626 39.614 38.000 -0.019 0.000 1.261 88 I HN 0.276 nan 8.210 nan 0.000 0.448 89 A N 4.538 127.383 122.820 0.041 0.000 2.310 89 A HA 0.787 5.108 4.320 0.001 0.000 0.299 89 A C -0.125 177.472 177.584 0.022 0.000 1.147 89 A CA -0.189 51.883 52.037 0.059 0.000 0.818 89 A CB 0.649 19.785 19.000 0.226 0.000 1.096 89 A HN 0.598 nan 8.150 nan 0.000 0.495 90 T N 1.818 116.294 114.554 -0.131 0.000 2.841 90 T HA 0.587 4.937 4.350 0.001 0.000 0.283 90 T C -1.604 172.922 174.700 -0.290 0.000 1.000 90 T CA 0.119 62.140 62.100 -0.132 0.000 0.977 90 T CB 0.529 69.313 68.868 -0.140 0.000 0.979 90 T HN 0.399 nan 8.240 nan 0.000 0.446 91 Y N 1.083 121.259 120.300 -0.207 0.000 2.329 91 Y HA 0.577 5.128 4.550 0.001 0.000 0.328 91 Y C 0.179 176.039 175.900 -0.067 0.000 0.992 91 Y CA -1.215 56.779 58.100 -0.177 0.000 1.151 91 Y CB 1.358 39.468 38.460 -0.584 0.000 1.150 91 Y HN 0.779 nan 8.280 nan 0.000 0.450 92 A N 5.473 128.373 122.820 0.133 0.000 2.350 92 A HA 0.528 4.849 4.320 0.001 0.000 0.293 92 A C -0.187 177.510 177.584 0.188 0.000 1.231 92 A CA -0.351 51.761 52.037 0.124 0.000 0.883 92 A CB -0.014 19.033 19.000 0.079 0.000 1.133 92 A HN 0.817 nan 8.150 nan 0.000 0.533 93 M N 4.842 124.565 119.600 0.205 0.000 2.022 93 M HA 0.509 4.990 4.480 0.001 0.000 0.298 93 M C 0.607 177.017 176.300 0.184 0.000 0.909 93 M CA 0.941 56.380 55.300 0.232 0.000 0.914 93 M CB 0.405 33.194 32.600 0.314 0.000 1.486 93 M HN 1.428 nan 8.290 nan 0.000 0.415 94 G N 4.522 113.419 108.800 0.161 0.000 3.692 94 G HA2 -0.246 3.715 3.960 0.001 0.000 0.265 94 G HA3 -0.246 3.715 3.960 0.001 0.000 0.265 94 G C -0.440 174.525 174.900 0.107 0.000 1.733 94 G CA 0.208 45.385 45.100 0.129 0.000 1.144 94 G HN 0.708 nan 8.290 nan 0.000 0.602 95 M N 1.371 121.026 119.600 0.091 0.000 2.326 95 M HA 0.731 5.212 4.480 0.001 0.000 0.306 95 M C -0.857 175.479 176.300 0.061 0.000 1.054 95 M CA -0.281 55.059 55.300 0.067 0.000 0.922 95 M CB 2.001 34.625 32.600 0.039 0.000 1.632 95 M HN 1.542 nan 8.290 nan 0.000 0.436 96 A N 4.172 127.015 122.820 0.038 0.000 2.328 96 A HA 0.856 5.177 4.320 0.001 0.000 0.318 96 A C -0.868 176.716 177.584 -0.001 0.000 1.347 96 A CA -0.427 51.620 52.037 0.017 0.000 0.842 96 A CB 0.412 19.404 19.000 -0.012 0.000 1.148 96 A HN 0.962 nan 8.150 nan 0.000 0.499 97 A N 1.839 124.677 122.820 0.031 0.000 2.354 97 A HA 0.883 5.204 4.320 0.001 0.000 0.321 97 A C 0.911 178.549 177.584 0.090 0.000 1.125 97 A CA 0.293 52.359 52.037 0.047 0.000 0.799 97 A CB 0.633 19.648 19.000 0.026 0.000 1.293 97 A HN 1.730 nan 8.150 nan 0.000 0.452 98 S N -0.664 115.124 115.700 0.147 0.000 4.041 98 S HA -0.268 4.203 4.470 0.001 0.000 0.549 98 S C 1.661 176.358 174.600 0.162 0.000 1.977 98 S CA 1.742 60.053 58.200 0.185 0.000 4.160 98 S CB -0.860 62.460 63.200 0.201 0.000 0.741 98 S HN 0.828 nan 8.310 nan 0.000 0.622 99 M N 1.418 121.093 119.600 0.124 0.000 2.346 99 M HA -0.067 4.414 4.480 0.001 0.000 0.263 99 M C 2.286 178.699 176.300 0.187 0.000 1.064 99 M CA 1.910 57.286 55.300 0.126 0.000 1.083 99 M CB -2.168 30.458 32.600 0.044 0.000 1.399 99 M HN 0.720 nan 8.290 nan 0.000 0.435 100 G N -0.205 108.675 108.800 0.133 0.000 2.408 100 G HA2 -0.221 3.739 3.960 0.001 0.000 0.217 100 G HA3 -0.221 3.739 3.960 0.001 0.000 0.217 100 G C 1.512 176.468 174.900 0.094 0.000 1.150 100 G CA 0.733 45.897 45.100 0.108 0.000 0.776 100 G HN 0.492 nan 8.290 nan 0.000 0.542 101 E N 0.343 120.592 120.200 0.082 0.000 2.047 101 E HA -0.151 4.200 4.350 0.001 0.000 0.191 101 E C 2.125 178.800 176.600 0.126 0.000 0.987 101 E CA 0.700 57.101 56.400 0.002 0.000 0.799 101 E CB -0.463 29.181 29.700 -0.094 0.000 0.752 101 E HN 0.343 nan 8.360 nan 0.000 0.449 102 F N 1.420 121.424 119.950 0.090 0.000 2.091 102 F HA -0.209 4.318 4.527 0.001 0.000 0.299 102 F C 2.332 178.193 175.800 0.101 0.000 1.103 102 F CA 1.672 59.772 58.000 0.167 0.000 1.228 102 F CB -0.245 38.837 39.000 0.138 0.000 0.984 102 F HN 0.003 nan 8.300 nan 0.000 0.477 103 L N -0.589 120.800 121.223 0.276 0.000 2.156 103 L HA -0.158 4.183 4.340 0.001 0.000 0.208 103 L C 2.326 179.178 176.870 -0.030 0.000 1.095 103 L CA 0.606 55.530 54.840 0.139 0.000 0.770 103 L CB -0.681 41.493 42.059 0.193 0.000 0.914 103 L HN 0.294 nan 8.230 nan 0.000 0.439 104 L N 0.519 121.733 121.223 -0.015 0.000 1.989 104 L HA -0.188 4.152 4.340 0.001 0.000 0.211 104 L C 2.631 179.418 176.870 -0.137 0.000 1.071 104 L CA 2.160 56.963 54.840 -0.061 0.000 0.749 104 L CB -0.648 41.386 42.059 -0.041 0.000 0.890 104 L HN 0.133 nan 8.230 nan 0.000 0.431 105 A N -0.600 122.144 122.820 -0.127 0.000 2.019 105 A HA -0.013 4.308 4.320 0.001 0.000 0.219 105 A C 2.268 179.451 177.584 -0.668 0.000 1.164 105 A CA 1.461 53.391 52.037 -0.178 0.000 0.644 105 A CB -1.067 17.993 19.000 0.100 0.000 0.805 105 A HN 0.614 nan 8.150 nan 0.000 0.449 106 A N -0.314 121.950 122.820 -0.927 0.000 2.238 106 A HA 0.448 4.769 4.320 0.001 0.000 0.208 106 A C 1.386 178.640 177.584 -0.549 0.000 1.177 106 A CA 0.612 51.875 52.037 -1.291 0.000 0.804 106 A CB -0.914 17.574 19.000 -0.853 0.000 0.823 106 A HN 0.674 nan 8.150 nan 0.000 0.482 107 G N -0.538 108.042 108.800 -0.365 0.000 2.636 107 G HA2 0.373 4.334 3.960 0.001 0.000 0.246 107 G HA3 0.373 4.334 3.960 0.001 0.000 0.246 107 G C 0.090 174.864 174.900 -0.210 0.000 1.216 107 G CA 0.007 44.974 45.100 -0.221 0.000 0.854 107 G HN 0.184 nan 8.290 nan 0.000 0.572 108 T N 2.244 116.716 114.554 -0.137 0.000 2.871 108 T HA 0.069 4.419 4.350 0.001 0.000 0.296 108 T C 0.686 175.310 174.700 -0.127 0.000 0.998 108 T CA 0.270 62.307 62.100 -0.105 0.000 1.162 108 T CB 0.287 69.117 68.868 -0.063 0.000 0.947 108 T HN 0.335 nan 8.240 nan 0.000 0.536 109 K N 2.409 122.743 120.400 -0.111 0.000 2.451 109 K HA 0.252 4.573 4.320 0.001 0.000 0.280 109 K C 1.478 178.012 176.600 -0.110 0.000 1.020 109 K CA 0.672 56.886 56.287 -0.122 0.000 1.008 109 K CB 0.474 32.923 32.500 -0.086 0.000 0.917 109 K HN 0.974 nan 8.250 nan 0.000 0.478 110 G N 3.032 111.743 108.800 -0.150 0.000 2.308 110 G HA2 -0.277 3.684 3.960 0.001 0.000 0.221 110 G HA3 -0.277 3.684 3.960 0.001 0.000 0.221 110 G C 0.411 175.239 174.900 -0.120 0.000 1.032 110 G CA -0.182 44.867 45.100 -0.086 0.000 0.623 110 G HN 0.546 nan 8.290 nan 0.000 0.506 111 K N 0.640 120.912 120.400 -0.214 0.000 2.832 111 K HA 0.393 4.714 4.320 0.001 0.000 0.211 111 K C 0.245 176.520 176.600 -0.542 0.000 1.112 111 K CA -0.322 55.790 56.287 -0.292 0.000 1.108 111 K CB 0.653 33.137 32.500 -0.027 0.000 0.899 111 K HN 0.210 nan 8.250 nan 0.000 0.464 112 R N 0.592 120.673 120.500 -0.697 0.000 2.343 112 R HA 0.366 4.707 4.340 0.001 0.000 0.320 112 R C -1.175 174.689 176.300 -0.728 0.000 0.956 112 R CA -0.451 55.308 56.100 -0.568 0.000 0.836 112 R CB 0.803 30.896 30.300 -0.345 0.000 1.151 112 R HN 0.036 nan 8.270 nan 0.000 0.450 113 Y N 0.409 120.504 120.300 -0.342 0.000 2.536 113 Y HA 0.717 5.268 4.550 0.001 0.000 0.347 113 Y C -0.075 175.758 175.900 -0.111 0.000 1.000 113 Y CA -1.188 56.771 58.100 -0.235 0.000 1.051 113 Y CB 2.276 40.475 38.460 -0.436 0.000 1.259 113 Y HN 0.568 nan 8.280 nan 0.000 0.468 114 A N 3.005 125.922 122.820 0.161 0.000 2.356 114 A HA 0.748 5.068 4.320 0.001 0.000 0.310 114 A C -1.143 176.549 177.584 0.179 0.000 1.075 114 A CA -0.762 51.363 52.037 0.147 0.000 0.746 114 A CB 0.737 19.799 19.000 0.105 0.000 1.221 114 A HN 0.768 nan 8.150 nan 0.000 0.443 115 L N 2.677 124.014 121.223 0.189 0.000 2.436 115 L HA 0.235 4.576 4.340 0.001 0.000 0.265 115 L C -1.427 175.511 176.870 0.113 0.000 1.168 115 L CA -1.700 53.242 54.840 0.172 0.000 0.815 115 L CB 0.845 43.025 42.059 0.201 0.000 1.109 115 L HN 0.505 nan 8.230 nan 0.000 0.462 116 P HA -0.145 nan 4.420 nan 0.000 0.218 116 P C 0.610 177.801 177.300 -0.182 0.000 1.148 116 P CA 1.591 64.630 63.100 -0.103 0.000 0.822 116 P CB 0.138 31.702 31.700 -0.226 0.000 0.784 117 H N -2.107 117.028 119.070 0.108 0.000 2.594 117 H HA 0.456 5.012 4.556 0.001 0.000 0.279 117 H C 0.694 176.094 175.328 0.120 0.000 1.042 117 H CA -0.378 55.736 56.048 0.110 0.000 1.177 117 H CB -0.179 29.637 29.762 0.090 0.000 1.524 117 H HN 0.047 nan 8.280 nan 0.000 0.537 118 A N 2.359 125.300 122.820 0.203 0.000 2.555 118 A HA 0.194 4.515 4.320 0.001 0.000 0.233 118 A C 0.686 178.380 177.584 0.183 0.000 1.060 118 A CA 0.007 52.148 52.037 0.173 0.000 0.759 118 A CB 0.103 19.194 19.000 0.151 0.000 0.995 118 A HN 0.597 nan 8.150 nan 0.000 0.506 119 R N 0.835 121.437 120.500 0.171 0.000 2.725 119 R HA 0.707 5.048 4.340 0.001 0.000 0.277 119 R C -2.093 174.304 176.300 0.162 0.000 0.987 119 R CA -0.772 55.464 56.100 0.227 0.000 0.901 119 R CB 1.039 31.545 30.300 0.342 0.000 1.207 119 R HN 0.345 nan 8.270 nan 0.000 0.463 120 I N 2.749 123.425 120.570 0.177 0.000 2.378 120 I HA 0.330 4.501 4.170 0.001 0.000 0.291 120 I C -0.502 175.713 176.117 0.164 0.000 0.992 120 I CA -0.829 60.471 61.300 0.000 0.000 1.154 120 I CB 1.799 39.570 38.000 -0.381 0.000 1.315 120 I HN 0.396 nan 8.210 nan 0.000 0.448 121 L N 6.752 128.032 121.223 0.094 0.000 2.319 121 L HA 0.515 4.856 4.340 0.001 0.000 0.281 121 L C -0.208 176.755 176.870 0.155 0.000 1.005 121 L CA -0.418 54.532 54.840 0.184 0.000 0.828 121 L CB 1.359 43.486 42.059 0.114 0.000 1.227 121 L HN 0.580 nan 8.230 nan 0.000 0.415 122 M N 3.033 122.783 119.600 0.251 0.000 2.255 122 M HA 0.277 4.757 4.480 0.001 0.000 0.336 122 M C -0.564 175.932 176.300 0.327 0.000 1.135 122 M CA 0.001 55.469 55.300 0.281 0.000 1.145 122 M CB 0.816 33.628 32.600 0.353 0.000 1.473 122 M HN 0.431 nan 8.290 nan 0.000 0.462 123 H N 0.732 119.914 119.070 0.186 0.000 3.128 123 H HA 0.197 4.754 4.556 0.001 0.000 0.336 123 H C -1.216 174.220 175.328 0.180 0.000 1.026 123 H CA -0.763 55.379 56.048 0.156 0.000 1.376 123 H CB 1.155 30.985 29.762 0.113 0.000 1.882 123 H HN 0.585 nan 8.280 nan 0.000 0.479 124 Q N 6.168 125.835 119.800 -0.222 0.000 2.275 124 Q HA 0.183 4.524 4.340 0.001 0.000 0.293 124 Q C -2.306 173.452 176.000 -0.403 0.000 1.129 124 Q CA -0.795 54.911 55.803 -0.162 0.000 0.971 124 Q CB 0.537 29.238 28.738 -0.061 0.000 1.098 124 Q HN 0.454 nan 8.270 nan 0.000 0.386 125 P HA 0.241 nan 4.420 nan 0.000 0.284 125 P C -0.462 176.905 177.300 0.111 0.000 1.258 125 P CA -0.520 62.550 63.100 -0.049 0.000 0.824 125 P CB 0.684 32.385 31.700 0.001 0.000 1.038 137 A N 1.370 124.192 122.820 0.004 0.000 1.908 137 A HA -0.150 4.170 4.320 0.001 0.000 0.218 137 A C 2.069 179.663 177.584 0.016 0.000 1.181 137 A CA 2.177 54.221 52.037 0.010 0.000 0.627 137 A CB -0.693 18.312 19.000 0.009 0.000 0.818 137 A HN 0.428 nan 8.150 nan 0.000 0.445 138 I N -0.063 120.515 120.570 0.013 0.000 2.226 138 I HA -0.290 3.880 4.170 0.001 0.000 0.245 138 I C 2.653 178.785 176.117 0.025 0.000 1.100 138 I CA 1.687 62.996 61.300 0.017 0.000 1.374 138 I CB -0.466 37.541 38.000 0.012 0.000 1.057 138 I HN 0.402 nan 8.210 nan 0.000 0.413 139 Q N 0.344 120.156 119.800 0.020 0.000 2.167 139 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 139 Q C 2.450 178.487 176.000 0.063 0.000 0.970 139 Q CA 1.395 57.215 55.803 0.028 0.000 0.855 139 Q CB -0.385 28.350 28.738 -0.005 0.000 0.911 139 Q HN 0.597 nan 8.270 nan 0.000 0.438 140 A N 1.711 124.563 122.820 0.054 0.000 1.851 140 A HA -0.279 4.042 4.320 0.001 0.000 0.216 140 A C 1.886 179.539 177.584 0.115 0.000 1.195 140 A CA 1.704 53.798 52.037 0.094 0.000 0.622 140 A CB -0.603 18.433 19.000 0.060 0.000 0.831 140 A HN 0.340 nan 8.150 nan 0.000 0.444 141 E N -0.476 119.764 120.200 0.067 0.000 2.065 141 E HA -0.293 4.058 4.350 0.001 0.000 0.201 141 E C 2.381 179.010 176.600 0.048 0.000 1.016 141 E CA 1.941 58.369 56.400 0.047 0.000 0.818 141 E CB -0.222 29.496 29.700 0.030 0.000 0.749 141 E HN 0.739 nan 8.360 nan 0.000 0.453 142 Q N -0.503 119.334 119.800 0.062 0.000 2.050 142 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 142 Q C 2.156 178.200 176.000 0.073 0.000 0.980 142 Q CA 1.336 57.173 55.803 0.056 0.000 0.840 142 Q CB -0.300 28.475 28.738 0.061 0.000 0.898 142 Q HN 0.276 nan 8.270 nan 0.000 0.424 143 F N 1.486 121.412 119.950 -0.039 0.000 2.075 143 F HA -0.195 4.332 4.527 0.001 0.000 0.297 143 F C 2.283 178.043 175.800 -0.066 0.000 1.113 143 F CA 1.314 59.279 58.000 -0.057 0.000 1.218 143 F CB -0.622 38.348 39.000 -0.050 0.000 0.984 143 F HN 0.017 nan 8.300 nan 0.000 0.472 144 A N -0.118 122.659 122.820 -0.071 0.000 1.892 144 A HA -0.203 4.117 4.320 0.001 0.000 0.218 144 A C 2.380 179.855 177.584 -0.180 0.000 1.188 144 A CA 2.335 54.285 52.037 -0.146 0.000 0.631 144 A CB -1.490 17.500 19.000 -0.017 0.000 0.822 144 A HN 0.299 nan 8.150 nan 0.000 0.447 145 V N -0.555 119.292 119.914 -0.112 0.000 2.295 145 V HA -0.235 3.886 4.120 0.001 0.000 0.246 145 V C 2.373 178.378 176.094 -0.148 0.000 1.049 145 V CA 2.080 64.322 62.300 -0.095 0.000 1.024 145 V CB -0.467 31.328 31.823 -0.046 0.000 0.648 145 V HN 0.639 nan 8.190 nan 0.000 0.447 146 I N -0.637 119.816 120.570 -0.195 0.000 2.500 146 I HA -0.165 4.006 4.170 0.001 0.000 0.252 146 I C 2.496 178.380 176.117 -0.388 0.000 1.142 146 I CA 1.331 62.492 61.300 -0.231 0.000 1.451 146 I CB -0.139 37.765 38.000 -0.159 0.000 1.093 146 I HN 0.230 nan 8.210 nan 0.000 0.430 147 K N 1.090 121.135 120.400 -0.592 0.000 2.026 147 K HA -0.275 4.046 4.320 0.001 0.000 0.208 147 K C 2.273 178.514 176.600 -0.598 0.000 1.048 147 K CA 1.662 57.486 56.287 -0.772 0.000 0.929 147 K CB -0.140 31.782 32.500 -0.964 0.000 0.713 147 K HN 0.147 nan 8.250 nan 0.000 0.439 148 K N 0.596 120.808 120.400 -0.314 0.000 2.063 148 K HA -0.233 4.087 4.320 0.001 0.000 0.208 148 K C 2.039 178.593 176.600 -0.077 0.000 1.048 148 K CA 1.952 58.186 56.287 -0.088 0.000 0.928 148 K CB -0.073 32.402 32.500 -0.043 0.000 0.713 148 K HN 0.075 nan 8.250 nan 0.000 0.442 149 E N 0.913 121.031 120.200 -0.137 0.000 2.110 149 E HA -0.198 4.153 4.350 0.001 0.000 0.193 149 E C 1.893 178.423 176.600 -0.117 0.000 0.988 149 E CA 1.398 57.737 56.400 -0.101 0.000 0.804 149 E CB -0.144 29.499 29.700 -0.095 0.000 0.745 149 E HN 0.354 nan 8.360 nan 0.000 0.458 150 M N -0.827 118.630 119.600 -0.238 0.000 2.077 150 M HA -0.141 4.340 4.480 0.001 0.000 0.261 150 M C 1.827 178.134 176.300 0.012 0.000 1.070 150 M CA 1.588 56.743 55.300 -0.240 0.000 1.125 150 M CB -0.377 31.908 32.600 -0.525 0.000 1.339 150 M HN 0.205 nan 8.290 nan 0.000 0.409 151 F N 0.157 120.078 119.950 -0.048 0.000 2.063 151 F HA -0.379 4.149 4.527 0.001 0.000 0.298 151 F C 2.791 178.552 175.800 -0.066 0.000 1.105 151 F CA 1.575 59.559 58.000 -0.027 0.000 1.215 151 F CB -0.683 38.291 39.000 -0.045 0.000 0.972 151 F HN 0.250 nan 8.300 nan 0.000 0.483 152 R N 0.740 121.306 120.500 0.111 0.000 2.112 152 R HA -0.237 4.104 4.340 0.001 0.000 0.242 152 R C 2.157 178.369 176.300 -0.146 0.000 1.137 152 R CA 1.934 58.023 56.100 -0.019 0.000 0.944 152 R CB -0.652 29.628 30.300 -0.034 0.000 0.857 152 R HN 0.338 nan 8.270 nan 0.000 0.435 153 L N -0.146 120.944 121.223 -0.221 0.000 2.109 153 L HA -0.126 4.214 4.340 0.001 0.000 0.207 153 L C 2.265 178.486 176.870 -1.081 0.000 1.086 153 L CA 1.192 55.624 54.840 -0.680 0.000 0.760 153 L CB -0.461 41.210 42.059 -0.646 0.000 0.910 153 L HN 0.369 nan 8.230 nan 0.000 0.437 154 N N -0.262 118.201 118.700 -0.394 0.000 2.084 154 N HA -0.227 4.514 4.740 0.001 0.000 0.190 154 N C 1.947 177.384 175.510 -0.122 0.000 1.030 154 N CA 1.104 54.072 53.050 -0.137 0.000 0.849 154 N CB -0.017 38.633 38.487 0.273 0.000 1.012 154 N HN 0.321 nan 8.380 nan 0.000 0.423 155 A N 1.198 123.962 122.820 -0.094 0.000 1.903 155 A HA -0.283 4.038 4.320 0.001 0.000 0.219 155 A C 2.020 179.505 177.584 -0.165 0.000 1.191 155 A CA 1.909 53.876 52.037 -0.117 0.000 0.638 155 A CB -0.864 18.081 19.000 -0.091 0.000 0.823 155 A HN 0.563 nan 8.150 nan 0.000 0.451 156 E N -0.929 119.129 120.200 -0.238 0.000 2.051 156 E HA -0.169 4.181 4.350 0.001 0.000 0.192 156 E C 1.848 178.402 176.600 -0.077 0.000 0.991 156 E CA 1.161 57.449 56.400 -0.185 0.000 0.799 156 E CB -0.332 29.238 29.700 -0.217 0.000 0.748 156 E HN 0.712 nan 8.360 nan 0.000 0.449 157 F N -0.002 119.869 119.950 -0.131 0.000 2.192 157 F HA -0.186 4.342 4.527 0.001 0.000 0.301 157 F C 2.574 178.278 175.800 -0.161 0.000 1.079 157 F CA 0.992 58.901 58.000 -0.153 0.000 1.303 157 F CB -0.022 38.853 39.000 -0.208 0.000 1.024 157 F HN 0.153 nan 8.300 nan 0.000 0.494 158 T N -1.840 112.713 114.554 -0.002 0.000 2.990 158 T HA 0.274 4.625 4.350 0.001 0.000 0.250 158 T C 1.404 175.953 174.700 -0.252 0.000 1.041 158 T CA 0.875 62.878 62.100 -0.162 0.000 1.010 158 T CB 0.100 68.839 68.868 -0.216 0.000 1.003 158 T HN 0.453 nan 8.240 nan 0.000 0.499 159 G N 1.257 109.944 108.800 -0.190 0.000 2.176 159 G HA2 -0.178 3.783 3.960 0.001 0.000 0.253 159 G HA3 -0.178 3.783 3.960 0.001 0.000 0.253 159 G C 0.010 174.771 174.900 -0.232 0.000 0.979 159 G CA 0.003 44.987 45.100 -0.193 0.000 0.641 159 G HN 0.519 nan 8.290 nan 0.000 0.530 160 Q N 0.137 119.769 119.800 -0.280 0.000 2.204 160 Q HA 0.528 4.868 4.340 0.001 0.000 0.254 160 Q C -2.613 173.275 176.000 -0.186 0.000 0.981 160 Q CA -1.785 53.840 55.803 -0.296 0.000 0.897 160 Q CB 1.312 29.772 28.738 -0.464 0.000 1.273 160 Q HN 0.199 nan 8.270 nan 0.000 0.464 161 P HA 0.182 nan 4.420 nan 0.000 0.275 161 P C 0.655 177.892 177.300 -0.104 0.000 1.228 161 P CA -0.114 62.919 63.100 -0.111 0.000 0.786 161 P CB 0.560 32.203 31.700 -0.095 0.000 0.927 162 I N 0.826 121.340 120.570 -0.093 0.000 2.248 162 I HA -0.316 3.855 4.170 0.001 0.000 0.248 162 I C 1.647 177.673 176.117 -0.150 0.000 1.107 162 I CA 1.692 62.930 61.300 -0.103 0.000 1.373 162 I CB -0.645 37.312 38.000 -0.072 0.000 1.055 162 I HN 0.398 nan 8.210 nan 0.000 0.418 163 E N 0.649 120.779 120.200 -0.116 0.000 2.118 163 E HA -0.224 4.127 4.350 0.001 0.000 0.195 163 E C 2.280 178.816 176.600 -0.107 0.000 0.992 163 E CA 1.164 57.496 56.400 -0.113 0.000 0.804 163 E CB -0.228 29.427 29.700 -0.076 0.000 0.741 163 E HN 0.351 nan 8.360 nan 0.000 0.458 164 R N -0.021 120.433 120.500 -0.077 0.000 2.093 164 R HA -0.010 4.330 4.340 0.001 0.000 0.224 164 R C 1.947 178.258 176.300 0.019 0.000 1.101 164 R CA 0.599 56.689 56.100 -0.017 0.000 0.979 164 R CB 0.029 30.322 30.300 -0.012 0.000 0.877 164 R HN 0.132 nan 8.270 nan 0.000 0.441 165 I N 1.401 121.952 120.570 -0.031 0.000 2.179 165 I HA -0.249 3.922 4.170 0.001 0.000 0.242 165 I C 1.909 177.907 176.117 -0.199 0.000 1.088 165 I CA 1.609 62.908 61.300 -0.000 0.000 1.357 165 I CB -1.022 36.980 38.000 0.002 0.000 1.051 165 I HN 0.277 nan 8.210 nan 0.000 0.409 166 E N 0.916 120.827 120.200 -0.482 0.000 2.017 166 E HA -0.193 4.158 4.350 0.001 0.000 0.193 166 E C 2.352 178.818 176.600 -0.223 0.000 0.997 166 E CA 1.481 57.504 56.400 -0.629 0.000 0.804 166 E CB -0.208 29.125 29.700 -0.612 0.000 0.757 166 E HN 0.464 nan 8.360 nan 0.000 0.448 167 A N 1.711 124.456 122.820 -0.125 0.000 1.927 167 A HA -0.278 4.042 4.320 0.001 0.000 0.220 167 A C 1.764 179.360 177.584 0.019 0.000 1.185 167 A CA 2.144 54.159 52.037 -0.037 0.000 0.639 167 A CB -0.574 18.414 19.000 -0.019 0.000 0.820 167 A HN 0.156 nan 8.150 nan 0.000 0.451 168 D N -0.514 119.922 120.400 0.060 0.000 2.178 168 D HA -0.038 4.602 4.640 0.001 0.000 0.202 168 D C 2.275 178.658 176.300 0.139 0.000 0.974 168 D CA 1.412 55.486 54.000 0.124 0.000 0.841 168 D CB -0.219 40.719 40.800 0.229 0.000 0.953 168 D HN 0.411 nan 8.370 nan 0.000 0.478 169 S N 0.741 116.519 115.700 0.131 0.000 2.387 169 S HA -0.107 4.364 4.470 0.001 0.000 0.226 169 S C 1.362 176.041 174.600 0.132 0.000 1.026 169 S CA 0.786 59.092 58.200 0.177 0.000 0.972 169 S CB -0.057 63.295 63.200 0.254 0.000 0.814 169 S HN 0.207 nan 8.310 nan 0.000 0.477 170 D N 1.750 122.200 120.400 0.084 0.000 2.117 170 D HA -0.120 4.520 4.640 0.001 0.000 0.197 170 D C 1.923 178.273 176.300 0.083 0.000 0.987 170 D CA 0.941 54.984 54.000 0.072 0.000 0.829 170 D CB -0.274 40.551 40.800 0.042 0.000 0.961 170 D HN 0.542 nan 8.370 nan 0.000 0.460 171 R N 0.624 121.173 120.500 0.080 0.000 2.335 171 R HA 0.013 4.353 4.340 0.001 0.000 0.223 171 R C -0.313 176.051 176.300 0.107 0.000 0.940 171 R CA 0.166 56.312 56.100 0.077 0.000 1.086 171 R CB -0.103 30.227 30.300 0.050 0.000 1.073 171 R HN -0.216 nan 8.270 nan 0.000 0.504 172 D N 1.433 121.923 120.400 0.149 0.000 2.811 172 D HA -0.203 4.437 4.640 0.001 0.000 0.231 172 D C -0.499 175.913 176.300 0.188 0.000 1.157 172 D CA 1.029 55.149 54.000 0.200 0.000 0.716 172 D CB -0.631 40.288 40.800 0.198 0.000 1.077 172 D HN 0.524 nan 8.370 nan 0.000 0.428 173 R N 0.887 121.468 120.500 0.134 0.000 2.537 173 R HA 0.076 4.417 4.340 0.001 0.000 0.281 173 R C 0.807 177.143 176.300 0.061 0.000 0.988 173 R CA 0.173 56.276 56.100 0.006 0.000 1.077 173 R CB 0.321 30.561 30.300 -0.100 0.000 0.932 173 R HN 0.308 nan 8.270 nan 0.000 0.409 174 W N 4.707 125.860 121.300 -0.246 0.000 2.578 174 W HA 0.579 5.239 4.660 0.001 0.000 0.364 174 W C -1.774 174.482 176.519 -0.438 0.000 1.144 174 W CA -1.318 55.931 57.345 -0.160 0.000 1.242 174 W CB 0.392 29.822 29.460 -0.051 0.000 1.382 174 W HN 0.349 nan 8.180 nan 0.000 0.625 175 F N 0.205 120.201 119.950 0.075 0.000 2.591 175 F HA 0.349 4.877 4.527 0.001 0.000 0.309 175 F C 0.562 176.377 175.800 0.024 0.000 1.098 175 F CA -0.919 57.013 58.000 -0.112 0.000 0.937 175 F CB 1.926 40.932 39.000 0.010 0.000 1.250 175 F HN 0.135 nan 8.300 nan 0.000 0.447 176 T N 1.054 115.651 114.554 0.072 0.000 2.868 176 T HA 0.394 4.745 4.350 0.001 0.000 0.292 176 T C 1.237 176.041 174.700 0.174 0.000 1.028 176 T CA 0.454 62.638 62.100 0.140 0.000 1.059 176 T CB 1.375 70.253 68.868 0.016 0.000 0.991 176 T HN 0.759 nan 8.240 nan 0.000 0.531 177 A N 2.136 125.044 122.820 0.147 0.000 1.917 177 A HA -0.070 4.251 4.320 0.001 0.000 0.219 177 A C 2.528 180.174 177.584 0.104 0.000 1.182 177 A CA 2.278 54.386 52.037 0.118 0.000 0.633 177 A CB -1.242 17.809 19.000 0.086 0.000 0.819 177 A HN 0.939 nan 8.150 nan 0.000 0.448 178 A N -0.188 122.681 122.820 0.082 0.000 1.865 178 A HA -0.219 4.102 4.320 0.001 0.000 0.217 178 A C 1.910 179.553 177.584 0.099 0.000 1.191 178 A CA 1.801 53.880 52.037 0.069 0.000 0.623 178 A CB -0.692 18.334 19.000 0.044 0.000 0.826 178 A HN 0.649 nan 8.150 nan 0.000 0.444 179 E N -0.266 120.011 120.200 0.129 0.000 2.153 179 E HA -0.091 4.260 4.350 0.001 0.000 0.194 179 E C 2.214 179.015 176.600 0.334 0.000 0.988 179 E CA 0.922 57.455 56.400 0.222 0.000 0.811 179 E CB -0.298 29.524 29.700 0.203 0.000 0.746 179 E HN 0.632 nan 8.360 nan 0.000 0.466 180 A N 1.138 124.134 122.820 0.293 0.000 1.930 180 A HA -0.136 4.185 4.320 0.001 0.000 0.217 180 A C 2.164 179.854 177.584 0.177 0.000 1.175 180 A CA 0.905 53.105 52.037 0.271 0.000 0.627 180 A CB -0.421 18.710 19.000 0.218 0.000 0.815 180 A HN 0.246 nan 8.150 nan 0.000 0.443 181 L N -0.155 121.132 121.223 0.107 0.000 2.093 181 L HA -0.096 4.244 4.340 0.001 0.000 0.208 181 L C 2.096 178.967 176.870 0.001 0.000 1.085 181 L CA 2.228 57.085 54.840 0.028 0.000 0.755 181 L CB -0.473 41.595 42.059 0.014 0.000 0.904 181 L HN 0.482 nan 8.230 nan 0.000 0.435 182 E N -1.447 118.780 120.200 0.046 0.000 2.072 182 E HA -0.266 4.085 4.350 0.001 0.000 0.191 182 E C 2.001 178.600 176.600 -0.001 0.000 0.985 182 E CA 1.504 57.922 56.400 0.029 0.000 0.801 182 E CB -0.261 29.484 29.700 0.074 0.000 0.750 182 E HN 0.626 nan 8.360 nan 0.000 0.452 183 Y N -0.154 120.056 120.300 -0.150 0.000 2.373 183 Y HA -0.055 4.495 4.550 0.001 0.000 0.293 183 Y C 1.311 176.922 175.900 -0.481 0.000 1.129 183 Y CA 1.515 59.420 58.100 -0.325 0.000 1.226 183 Y CB 0.559 38.695 38.460 -0.539 0.000 1.000 183 Y HN 0.143 nan 8.280 nan 0.000 0.549 184 G N -1.762 106.876 108.800 -0.270 0.000 2.143 184 G HA2 -0.260 3.701 3.960 0.001 0.000 0.175 184 G HA3 -0.260 3.701 3.960 0.001 0.000 0.175 184 G C 0.607 175.368 174.900 -0.231 0.000 1.004 184 G CA 0.035 44.974 45.100 -0.268 0.000 0.671 184 G HN 0.401 nan 8.290 nan 0.000 0.512 185 F N -0.292 119.620 119.950 -0.064 0.000 2.558 185 F HA 0.439 4.966 4.527 0.001 0.000 0.298 185 F C 1.331 177.051 175.800 -0.134 0.000 1.119 185 F CA 0.832 58.778 58.000 -0.090 0.000 1.451 185 F CB 0.528 39.450 39.000 -0.130 0.000 1.091 185 F HN 0.148 nan 8.300 nan 0.000 0.563 186 V N -0.411 119.514 119.914 0.018 0.000 3.048 186 V HA 0.103 4.224 4.120 0.001 0.000 0.303 186 V C -0.430 175.531 176.094 -0.221 0.000 1.214 186 V CA -0.852 61.388 62.300 -0.100 0.000 0.984 186 V CB 2.212 34.019 31.823 -0.026 0.000 1.054 186 V HN -0.103 nan 8.190 nan 0.000 0.430 187 D N 0.837 120.999 120.400 -0.398 0.000 2.301 187 D HA 0.155 4.796 4.640 0.001 0.000 0.206 187 D C 0.109 175.852 176.300 -0.928 0.000 0.979 187 D CA 0.940 54.535 54.000 -0.673 0.000 0.874 187 D CB 0.378 40.690 40.800 -0.814 0.000 0.968 187 D HN 0.603 nan 8.370 nan 0.000 0.510 188 H N -0.658 118.293 119.070 -0.198 0.000 3.012 188 H HA 0.409 4.965 4.556 0.001 0.000 0.367 188 H C -0.445 174.906 175.328 0.038 0.000 1.211 188 H CA -0.624 55.392 56.048 -0.053 0.000 1.139 188 H CB 1.917 31.685 29.762 0.010 0.000 1.838 188 H HN -0.192 nan 8.280 nan 0.000 0.550 189 I N 3.524 124.209 120.570 0.191 0.000 2.321 189 I HA 0.218 4.388 4.170 0.001 0.000 0.291 189 I C 0.499 176.734 176.117 0.195 0.000 0.998 189 I CA -0.485 60.914 61.300 0.166 0.000 1.227 189 I CB 0.776 38.835 38.000 0.100 0.000 1.368 189 I HN 0.232 nan 8.210 nan 0.000 0.466 190 I N 4.090 124.789 120.570 0.215 0.000 2.440 190 I HA 0.385 4.556 4.170 0.001 0.000 0.294 190 I C 0.556 176.737 176.117 0.108 0.000 0.995 190 I CA -0.339 61.059 61.300 0.162 0.000 1.306 190 I CB 1.301 39.388 38.000 0.144 0.000 1.407 190 I HN 0.514 nan 8.210 nan 0.000 0.501 191 T N 2.976 117.576 114.554 0.077 0.000 3.480 191 T HA 0.183 4.533 4.350 0.001 0.000 0.229 191 T C 0.886 175.613 174.700 0.045 0.000 0.944 191 T CA 0.070 62.204 62.100 0.057 0.000 1.388 191 T CB 0.103 68.996 68.868 0.042 0.000 1.180 191 T HN 0.459 nan 8.240 nan 0.000 0.414 192 R N 0.799 121.314 120.500 0.025 0.000 2.560 192 R HA 0.644 4.985 4.340 0.001 0.000 0.270 192 R C -0.167 176.139 176.300 0.009 0.000 1.074 192 R CA -0.371 55.730 56.100 0.000 0.000 1.140 192 R CB 0.697 30.977 30.300 -0.033 0.000 1.073 192 R HN 0.452 nan 8.270 nan 0.000 0.527 193 A N 1.096 123.914 122.820 -0.002 0.000 2.239 193 A HA 0.510 4.830 4.320 0.001 0.000 0.303 193 A C -0.451 177.190 177.584 0.095 0.000 1.114 193 A CA 0.139 52.193 52.037 0.027 0.000 0.871 193 A CB 0.575 19.589 19.000 0.024 0.000 1.201 193 A HN 0.947 nan 8.150 nan 0.000 0.506 194 H N 0.000 119.059 119.070 -0.019 0.000 2.539 194 H HA 0.000 4.557 4.556 0.001 0.000 0.296 194 H CA 0.000 56.041 56.048 -0.011 0.000 1.023 194 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 194 H HN 0.000 nan 8.280 nan 0.000 0.496