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 2jev_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKFVIRPATA ADCSDILRLI KELAKYEYME EQVILTEKDL LEDGFGEHPF DATA SEQUENCE YHCLVAEVPK EHWTPEGHSI VGFAMYYFTY DPWIGKLLYL EDFFVMSDYR DATA SEQUENCE GFGIGSEILK NLSQVAMRCR CSSMHFLVAE WNEPSINFYK RRGASDLSSE DATA SEQUENCE EGWRLFKIDK EYLLKMATE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.721 177.584 0.228 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 2 A CB 0.000 18.900 19.000 -0.167 0.000 0.831 3 K N 1.376 121.952 120.400 0.293 0.000 2.234 3 K HA 0.751 5.118 4.320 0.079 0.000 0.282 3 K C -0.715 176.079 176.600 0.323 0.000 1.039 3 K CA -0.108 56.282 56.287 0.172 0.000 0.928 3 K CB 1.014 33.575 32.500 0.102 0.000 1.039 3 K HN 0.791 nan 8.250 nan 0.000 0.470 4 F N -1.427 118.608 119.950 0.140 0.000 2.719 4 F HA 0.557 5.131 4.527 0.079 0.000 0.309 4 F C -1.592 174.272 175.800 0.107 0.000 1.138 4 F CA -1.293 56.792 58.000 0.142 0.000 0.943 4 F CB 0.851 39.950 39.000 0.165 0.000 1.304 4 F HN 0.105 nan 8.300 nan 0.000 0.445 5 V N 3.519 123.615 119.914 0.304 0.000 2.735 5 V HA 0.518 4.686 4.120 0.079 0.000 0.310 5 V C -0.593 175.678 176.094 0.295 0.000 1.061 5 V CA -0.804 61.616 62.300 0.199 0.000 0.913 5 V CB 2.106 33.993 31.823 0.108 0.000 1.005 5 V HN 0.624 nan 8.190 nan 0.000 0.428 6 I N 5.302 126.024 120.570 0.253 0.000 2.331 6 I HA 0.626 4.843 4.170 0.079 0.000 0.292 6 I C 0.145 176.350 176.117 0.147 0.000 0.998 6 I CA -0.253 61.171 61.300 0.208 0.000 1.267 6 I CB 1.252 39.372 38.000 0.199 0.000 1.386 6 I HN 0.810 nan 8.210 nan 0.000 0.476 7 R N 5.217 125.805 120.500 0.147 0.000 2.764 7 R HA 0.725 5.113 4.340 0.079 0.000 0.270 7 R C -3.200 173.194 176.300 0.157 0.000 1.014 7 R CA -1.851 54.329 56.100 0.133 0.000 0.904 7 R CB 1.010 31.383 30.300 0.120 0.000 1.236 7 R HN 0.137 nan 8.270 nan 0.000 0.466 8 P HA 0.042 nan 4.420 nan 0.000 0.267 8 P C -0.625 176.797 177.300 0.204 0.000 1.200 8 P CA 0.043 63.261 63.100 0.196 0.000 0.772 8 P CB 0.693 32.501 31.700 0.181 0.000 0.855 9 A N 2.435 125.410 122.820 0.257 0.000 2.386 9 A HA 0.514 4.882 4.320 0.079 0.000 0.248 9 A C 0.615 178.389 177.584 0.317 0.000 1.082 9 A CA 0.277 52.482 52.037 0.280 0.000 0.789 9 A CB -0.347 18.879 19.000 0.376 0.000 1.025 9 A HN 0.617 nan 8.150 nan 0.000 0.490 10 T N -2.259 112.357 114.554 0.102 0.000 2.940 10 T HA 0.607 5.004 4.350 0.079 0.000 0.288 10 T C 1.133 175.376 174.700 -0.762 0.000 1.045 10 T CA -0.007 62.015 62.100 -0.129 0.000 1.018 10 T CB 1.328 70.151 68.868 -0.075 0.000 1.151 10 T HN 1.410 nan 8.240 nan 0.000 0.529 11 A N 0.669 122.787 122.820 -1.171 0.000 1.986 11 A HA 0.110 4.478 4.320 0.079 0.000 0.220 11 A C 2.483 179.776 177.584 -0.484 0.000 1.171 11 A CA 2.132 53.519 52.037 -1.083 0.000 0.640 11 A CB -1.527 17.109 19.000 -0.607 0.000 0.811 11 A HN 1.374 nan 8.150 nan 0.000 0.451 12 A N -0.622 122.014 122.820 -0.308 0.000 2.168 12 A HA -0.052 4.315 4.320 0.079 0.000 0.215 12 A C 1.377 178.872 177.584 -0.148 0.000 1.152 12 A CA 1.431 53.362 52.037 -0.176 0.000 0.716 12 A CB -0.292 18.640 19.000 -0.114 0.000 0.794 12 A HN 0.458 nan 8.150 nan 0.000 0.465 13 D N -1.135 119.167 120.400 -0.163 0.000 2.349 13 D HA 0.013 4.700 4.640 0.079 0.000 0.215 13 D C 1.519 177.765 176.300 -0.090 0.000 1.016 13 D CA 0.308 54.251 54.000 -0.095 0.000 0.870 13 D CB -0.341 40.443 40.800 -0.027 0.000 0.917 13 D HN 0.420 nan 8.370 nan 0.000 0.524 14 C N 1.054 120.288 119.300 -0.110 0.000 2.422 14 C HA -0.119 4.388 4.460 0.079 0.000 0.279 14 C C 2.952 177.886 174.990 -0.092 0.000 1.305 14 C CA 1.281 60.266 59.018 -0.056 0.000 1.757 14 C CB -0.855 26.874 27.740 -0.018 0.000 1.962 14 C HN 0.420 nan 8.230 nan 0.000 0.499 15 S N 1.311 116.951 115.700 -0.100 0.000 2.368 15 S HA -0.189 4.329 4.470 0.079 0.000 0.225 15 S C 1.329 175.835 174.600 -0.156 0.000 1.030 15 S CA 1.799 59.933 58.200 -0.110 0.000 0.999 15 S CB -0.566 62.581 63.200 -0.087 0.000 0.844 15 S HN 0.632 nan 8.310 nan 0.000 0.459 16 D N 1.763 122.065 120.400 -0.164 0.000 2.117 16 D HA -0.015 4.672 4.640 0.079 0.000 0.197 16 D C 2.023 178.191 176.300 -0.220 0.000 0.987 16 D CA 1.319 55.196 54.000 -0.205 0.000 0.829 16 D CB -0.289 40.416 40.800 -0.158 0.000 0.961 16 D HN 0.425 nan 8.370 nan 0.000 0.460 17 I N 0.807 121.240 120.570 -0.229 0.000 2.163 17 I HA -0.261 3.957 4.170 0.079 0.000 0.243 17 I C 2.468 178.316 176.117 -0.449 0.000 1.085 17 I CA 0.568 61.621 61.300 -0.411 0.000 1.347 17 I CB -0.145 37.653 38.000 -0.337 0.000 1.044 17 I HN -0.024 nan 8.210 nan 0.000 0.408 18 L N 0.951 122.004 121.223 -0.284 0.000 2.042 18 L HA -0.225 4.162 4.340 0.079 0.000 0.210 18 L C 2.630 179.374 176.870 -0.211 0.000 1.076 18 L CA 1.797 56.499 54.840 -0.230 0.000 0.749 18 L CB -0.683 41.283 42.059 -0.154 0.000 0.893 18 L HN 0.135 nan 8.230 nan 0.000 0.432 19 R N -0.660 119.719 120.500 -0.202 0.000 2.070 19 R HA -0.164 4.224 4.340 0.079 0.000 0.233 19 R C 2.291 178.499 176.300 -0.153 0.000 1.137 19 R CA 2.043 58.038 56.100 -0.175 0.000 0.945 19 R CB -0.456 29.709 30.300 -0.226 0.000 0.845 19 R HN 0.450 nan 8.270 nan 0.000 0.430 20 L N 0.486 121.615 121.223 -0.157 0.000 2.083 20 L HA -0.165 4.222 4.340 0.079 0.000 0.209 20 L C 2.493 179.269 176.870 -0.157 0.000 1.083 20 L CA 1.064 55.882 54.840 -0.037 0.000 0.752 20 L CB -0.344 41.823 42.059 0.180 0.000 0.899 20 L HN 0.292 nan 8.230 nan 0.000 0.433 21 I N -0.180 120.232 120.570 -0.264 0.000 2.226 21 I HA -0.306 3.911 4.170 0.079 0.000 0.245 21 I C 2.546 178.553 176.117 -0.183 0.000 1.100 21 I CA 1.458 62.641 61.300 -0.194 0.000 1.374 21 I CB -0.225 37.632 38.000 -0.237 0.000 1.057 21 I HN 0.209 nan 8.210 nan 0.000 0.413 22 K N 0.360 120.658 120.400 -0.170 0.000 2.148 22 K HA -0.150 4.218 4.320 0.079 0.000 0.204 22 K C 1.969 178.481 176.600 -0.146 0.000 1.050 22 K CA 1.098 57.306 56.287 -0.131 0.000 0.942 22 K CB -0.024 32.416 32.500 -0.099 0.000 0.724 22 K HN 0.371 nan 8.250 nan 0.000 0.446 23 E N 0.675 120.757 120.200 -0.197 0.000 2.072 23 E HA -0.182 4.215 4.350 0.079 0.000 0.191 23 E C 1.946 178.250 176.600 -0.492 0.000 0.985 23 E CA 0.639 56.905 56.400 -0.223 0.000 0.801 23 E CB -0.017 29.631 29.700 -0.085 0.000 0.750 23 E HN 0.081 nan 8.360 nan 0.000 0.452 24 L N 1.224 121.921 121.223 -0.878 0.000 2.012 24 L HA -0.168 4.220 4.340 0.079 0.000 0.210 24 L C 2.207 178.931 176.870 -0.245 0.000 1.073 24 L CA 2.113 56.470 54.840 -0.806 0.000 0.748 24 L CB -0.737 40.971 42.059 -0.584 0.000 0.891 24 L HN 0.023 nan 8.230 nan 0.000 0.431 25 A N -0.766 121.954 122.820 -0.167 0.000 1.877 25 A HA -0.277 4.090 4.320 0.079 0.000 0.216 25 A C 2.454 180.012 177.584 -0.043 0.000 1.186 25 A CA 1.994 53.989 52.037 -0.069 0.000 0.620 25 A CB -0.669 18.295 19.000 -0.060 0.000 0.822 25 A HN 0.480 nan 8.150 nan 0.000 0.443 26 K N -2.097 118.274 120.400 -0.049 0.000 2.160 26 K HA -0.212 4.155 4.320 0.079 0.000 0.206 26 K C 1.828 178.427 176.600 -0.001 0.000 1.047 26 K CA 1.843 58.119 56.287 -0.018 0.000 0.930 26 K CB -0.293 32.205 32.500 -0.004 0.000 0.720 26 K HN 0.642 nan 8.250 nan 0.000 0.450 27 Y N 1.659 121.883 120.300 -0.128 0.000 2.153 27 Y HA -0.041 4.557 4.550 0.079 0.000 0.289 27 Y C 0.387 176.121 175.900 -0.278 0.000 1.119 27 Y CA 0.744 58.763 58.100 -0.135 0.000 1.116 27 Y CB 0.140 38.576 38.460 -0.040 0.000 1.004 27 Y HN -0.050 nan 8.280 nan 0.000 0.501 28 E N 0.490 120.702 120.200 0.020 0.000 2.641 28 E HA -0.236 4.162 4.350 0.079 0.000 0.272 28 E C 0.458 176.927 176.600 -0.219 0.000 0.990 28 E CA 1.025 57.374 56.400 -0.084 0.000 0.971 28 E CB 0.131 29.858 29.700 0.046 0.000 0.967 28 E HN 0.583 nan 8.360 nan 0.000 0.464 29 Y N -0.044 120.287 120.300 0.053 0.000 2.314 29 Y HA -0.011 4.586 4.550 0.079 0.000 0.294 29 Y C 1.460 177.346 175.900 -0.022 0.000 1.119 29 Y CA 0.124 58.193 58.100 -0.052 0.000 1.179 29 Y CB 0.174 38.534 38.460 -0.166 0.000 1.025 29 Y HN 0.247 nan 8.280 nan 0.000 0.541 30 M N 1.509 121.213 119.600 0.172 0.000 2.252 30 M HA 0.003 4.530 4.480 0.079 0.000 0.333 30 M C -0.466 175.874 176.300 0.067 0.000 1.111 30 M CA 0.788 56.154 55.300 0.110 0.000 1.140 30 M CB 0.066 32.742 32.600 0.127 0.000 1.538 30 M HN 0.233 nan 8.290 nan 0.000 0.448 31 E N 1.721 121.948 120.200 0.046 0.000 2.063 31 E HA 0.320 4.717 4.350 0.079 0.000 0.265 31 E C -0.887 175.727 176.600 0.022 0.000 0.919 31 E CA -0.200 56.216 56.400 0.026 0.000 0.756 31 E CB 1.108 30.818 29.700 0.017 0.000 1.120 31 E HN 0.491 nan 8.360 nan 0.000 0.414 32 E N 2.411 122.623 120.200 0.019 0.000 2.238 32 E HA 0.164 4.561 4.350 0.079 0.000 0.267 32 E C -1.112 175.489 176.600 0.001 0.000 0.887 32 E CA -0.955 55.454 56.400 0.014 0.000 0.769 32 E CB 1.335 31.049 29.700 0.023 0.000 1.187 32 E HN 0.177 nan 8.360 nan 0.000 0.416 33 Q N 2.337 122.135 119.800 -0.003 0.000 2.297 33 Q HA 0.189 4.576 4.340 0.079 0.000 0.267 33 Q C -1.194 174.795 176.000 -0.017 0.000 1.006 33 Q CA -0.240 55.556 55.803 -0.012 0.000 0.896 33 Q CB 1.064 29.795 28.738 -0.011 0.000 1.186 33 Q HN 0.343 nan 8.270 nan 0.000 0.392 34 V N 7.548 127.445 119.914 -0.028 0.000 2.421 34 V HA -0.023 4.145 4.120 0.079 0.000 0.271 34 V C 1.101 177.172 176.094 -0.038 0.000 1.031 34 V CA 0.391 62.668 62.300 -0.038 0.000 1.032 34 V CB 0.067 31.856 31.823 -0.055 0.000 1.009 34 V HN 0.901 nan 8.190 nan 0.000 0.477 35 I N 4.334 124.882 120.570 -0.036 0.000 3.645 35 I HA 0.102 4.319 4.170 0.079 0.000 0.300 35 I C 1.041 177.133 176.117 -0.041 0.000 1.260 35 I CA 0.400 61.680 61.300 -0.034 0.000 1.365 35 I CB 0.243 38.226 38.000 -0.028 0.000 1.077 35 I HN 0.436 nan 8.210 nan 0.000 0.439 36 L N 2.125 123.317 121.223 -0.051 0.000 2.490 36 L HA 0.022 4.409 4.340 0.079 0.000 0.274 36 L C 0.887 177.723 176.870 -0.057 0.000 1.201 36 L CA 0.387 55.191 54.840 -0.059 0.000 0.869 36 L CB 0.658 42.668 42.059 -0.081 0.000 1.123 36 L HN 0.265 nan 8.230 nan 0.000 0.484 37 T N -1.647 112.879 114.554 -0.045 0.000 2.948 37 T HA 0.179 4.576 4.350 0.079 0.000 0.285 37 T C 0.766 175.444 174.700 -0.037 0.000 1.019 37 T CA -0.794 61.283 62.100 -0.039 0.000 1.013 37 T CB 1.817 70.669 68.868 -0.026 0.000 1.117 37 T HN 0.681 nan 8.240 nan 0.000 0.533 38 E N 0.229 120.408 120.200 -0.034 0.000 2.077 38 E HA -0.164 4.234 4.350 0.079 0.000 0.193 38 E C 2.025 178.628 176.600 0.004 0.000 0.989 38 E CA 1.038 57.423 56.400 -0.026 0.000 0.800 38 E CB -0.047 29.631 29.700 -0.035 0.000 0.746 38 E HN 0.703 nan 8.360 nan 0.000 0.452 39 K N 0.379 120.781 120.400 0.003 0.000 2.032 39 K HA -0.206 4.162 4.320 0.079 0.000 0.209 39 K C 1.742 178.367 176.600 0.040 0.000 1.048 39 K CA 1.879 58.178 56.287 0.020 0.000 0.927 39 K CB -0.024 32.482 32.500 0.009 0.000 0.712 39 K HN 0.134 nan 8.250 nan 0.000 0.441 40 D N 0.938 121.353 120.400 0.023 0.000 2.126 40 D HA -0.227 4.460 4.640 0.079 0.000 0.190 40 D C 1.999 178.354 176.300 0.091 0.000 1.001 40 D CA 1.236 55.255 54.000 0.030 0.000 0.841 40 D CB -0.347 40.448 40.800 -0.008 0.000 0.949 40 D HN 0.235 nan 8.370 nan 0.000 0.446 41 L N 0.217 121.493 121.223 0.088 0.000 2.081 41 L HA -0.199 4.188 4.340 0.079 0.000 0.212 41 L C 2.634 179.726 176.870 0.370 0.000 1.080 41 L CA 0.720 55.679 54.840 0.197 0.000 0.754 41 L CB -0.328 41.781 42.059 0.083 0.000 0.893 41 L HN 0.066 nan 8.230 nan 0.000 0.433 42 L N -0.702 120.669 121.223 0.247 0.000 2.023 42 L HA -0.180 4.207 4.340 0.079 0.000 0.205 42 L C 2.638 179.647 176.870 0.232 0.000 1.073 42 L CA 1.313 56.316 54.840 0.272 0.000 0.745 42 L CB -0.536 41.595 42.059 0.120 0.000 0.900 42 L HN 0.260 nan 8.230 nan 0.000 0.435 43 E N 0.075 120.365 120.200 0.149 0.000 2.058 43 E HA -0.240 4.157 4.350 0.079 0.000 0.194 43 E C 1.562 178.241 176.600 0.132 0.000 0.997 43 E CA 1.504 57.974 56.400 0.118 0.000 0.801 43 E CB -0.317 29.432 29.700 0.082 0.000 0.746 43 E HN 0.497 nan 8.360 nan 0.000 0.450 44 D N -0.100 120.400 120.400 0.166 0.000 2.224 44 D HA -0.046 4.641 4.640 0.079 0.000 0.205 44 D C 1.856 178.158 176.300 0.003 0.000 0.965 44 D CA 1.281 55.417 54.000 0.226 0.000 0.852 44 D CB -0.054 40.898 40.800 0.254 0.000 0.947 44 D HN 0.332 nan 8.370 nan 0.000 0.494 45 G N -1.458 107.228 108.800 -0.190 0.000 2.781 45 G HA2 0.052 4.060 3.960 0.079 0.000 0.208 45 G HA3 0.052 4.060 3.960 0.079 0.000 0.208 45 G C 0.755 174.982 174.900 -1.122 0.000 1.099 45 G CA -0.199 44.254 45.100 -1.079 0.000 0.776 45 G HN 0.144 nan 8.290 nan 0.000 0.532 46 F N 0.789 120.638 119.950 -0.168 0.000 2.781 46 F HA 0.385 4.966 4.527 0.089 0.000 0.322 46 F C 1.726 177.491 175.800 -0.059 0.000 1.108 46 F CA -0.681 57.255 58.000 -0.105 0.000 1.179 46 F CB 0.801 39.767 39.000 -0.055 0.000 1.072 46 F HN 0.158 nan 8.300 nan 0.000 0.545 47 G N 0.864 109.688 108.800 0.040 0.000 2.580 47 G HA2 0.107 4.115 3.960 0.079 0.000 0.225 47 G HA3 0.107 4.115 3.960 0.079 0.000 0.225 47 G C 1.064 175.960 174.900 -0.006 0.000 1.521 47 G CA 0.285 45.410 45.100 0.042 0.000 1.068 47 G HN 0.354 nan 8.290 nan 0.000 0.564 48 E N -0.891 119.318 120.200 0.015 0.000 2.021 48 E HA -0.051 4.347 4.350 0.079 0.000 0.189 48 E C 0.541 177.128 176.600 -0.022 0.000 0.980 48 E CA 0.631 57.036 56.400 0.008 0.000 0.803 48 E CB -0.190 29.531 29.700 0.035 0.000 0.766 48 E HN 0.431 nan 8.360 nan 0.000 0.449 49 H N 2.371 121.339 119.070 -0.169 0.000 2.519 49 H HA 0.289 4.869 4.556 0.039 0.000 0.316 49 H C -2.537 172.445 175.328 -0.577 0.000 1.065 49 H CA -2.998 52.826 56.048 -0.374 0.000 1.264 49 H CB 1.242 30.715 29.762 -0.483 0.000 1.413 49 H HN -0.083 nan 8.280 nan 0.000 0.465 50 P HA 0.082 nan 4.420 nan 0.000 0.287 50 P C -0.252 176.280 177.300 -1.281 0.000 1.307 50 P CA -0.082 62.400 63.100 -1.029 0.000 0.777 50 P CB 0.258 31.415 31.700 -0.906 0.000 0.883 51 F N 2.225 121.786 119.950 -0.649 0.000 2.615 51 F HA 0.097 4.601 4.527 -0.037 0.000 0.297 51 F C 0.993 176.639 175.800 -0.258 0.000 1.124 51 F CA 0.409 58.183 58.000 -0.376 0.000 1.451 51 F CB -0.274 38.621 39.000 -0.175 0.000 1.103 51 F HN 0.298 nan 8.300 nan 0.000 0.569 52 Y N -2.574 117.539 120.300 -0.312 0.000 2.615 52 Y HA 0.641 5.230 4.550 0.065 0.000 0.341 52 Y C -1.096 174.383 175.900 -0.701 0.000 1.089 52 Y CA -1.971 55.965 58.100 -0.274 0.000 1.049 52 Y CB 0.859 39.273 38.460 -0.077 0.000 1.296 52 Y HN -0.160 nan 8.280 nan 0.000 0.470 53 H N 0.859 119.681 119.070 -0.413 0.000 2.679 53 H HA 0.600 5.202 4.556 0.077 0.000 0.360 53 H C -1.271 173.819 175.328 -0.397 0.000 1.105 53 H CA -0.822 54.830 56.048 -0.661 0.000 1.196 53 H CB 2.118 31.208 29.762 -1.120 0.000 1.636 53 H HN 0.861 nan 8.280 nan 0.000 0.531 54 C N 3.709 123.067 119.300 0.096 0.000 2.456 54 C HA 0.498 5.006 4.460 0.079 0.000 0.325 54 C C 0.272 175.460 174.990 0.329 0.000 1.217 54 C CA -0.662 58.534 59.018 0.296 0.000 1.687 54 C CB 0.847 28.821 27.740 0.390 0.000 2.270 54 C HN 0.554 nan 8.230 nan 0.000 0.499 55 L N 2.894 124.338 121.223 0.369 0.000 2.334 55 L HA 0.789 5.177 4.340 0.079 0.000 0.275 55 L C -0.340 176.697 176.870 0.278 0.000 1.036 55 L CA -0.489 54.525 54.840 0.290 0.000 0.807 55 L CB 1.367 43.559 42.059 0.220 0.000 1.231 55 L HN 0.302 nan 8.230 nan 0.000 0.438 56 V N 1.546 121.597 119.914 0.228 0.000 2.656 56 V HA 0.643 4.810 4.120 0.079 0.000 0.307 56 V C -0.290 175.908 176.094 0.174 0.000 1.051 56 V CA -0.559 61.869 62.300 0.213 0.000 0.893 56 V CB 2.110 34.041 31.823 0.180 0.000 0.999 56 V HN 0.843 nan 8.190 nan 0.000 0.426 57 A N 4.057 126.967 122.820 0.150 0.000 2.252 57 A HA 0.722 5.089 4.320 0.079 0.000 0.309 57 A C -0.302 177.354 177.584 0.119 0.000 1.285 57 A CA -0.334 51.782 52.037 0.131 0.000 0.900 57 A CB 0.429 19.450 19.000 0.035 0.000 1.157 57 A HN 0.849 nan 8.150 nan 0.000 0.536 58 E N 2.267 122.573 120.200 0.176 0.000 2.176 58 E HA 0.529 4.927 4.350 0.079 0.000 0.267 58 E C -0.653 176.087 176.600 0.234 0.000 0.893 58 E CA -0.683 55.812 56.400 0.158 0.000 0.761 58 E CB 1.592 31.376 29.700 0.139 0.000 1.133 58 E HN 0.655 nan 8.360 nan 0.000 0.409 59 V N 2.199 122.261 119.914 0.246 0.000 2.612 59 V HA 0.702 4.870 4.120 0.079 0.000 0.301 59 V C -2.341 173.983 176.094 0.383 0.000 1.046 59 V CA -2.232 60.268 62.300 0.334 0.000 0.946 59 V CB 1.038 33.097 31.823 0.394 0.000 1.003 59 V HN 0.647 nan 8.190 nan 0.000 0.459 60 P HA 0.155 nan 4.420 nan 0.000 0.272 60 P C 0.504 177.662 177.300 -0.237 0.000 1.240 60 P CA -0.352 62.781 63.100 0.056 0.000 0.791 60 P CB 0.982 32.631 31.700 -0.085 0.000 0.978 61 K N 1.355 121.347 120.400 -0.679 0.000 2.144 61 K HA -0.259 4.109 4.320 0.079 0.000 0.209 61 K C 1.641 177.705 176.600 -0.893 0.000 1.047 61 K CA 2.122 57.448 56.287 -1.602 0.000 0.927 61 K CB -0.231 31.566 32.500 -1.171 0.000 0.716 61 K HN 0.395 nan 8.250 nan 0.000 0.454 62 E N -0.460 119.408 120.200 -0.553 0.000 2.095 62 E HA -0.244 4.153 4.350 0.079 0.000 0.212 62 E C 0.867 177.323 176.600 -0.240 0.000 1.044 62 E CA 2.135 58.271 56.400 -0.439 0.000 0.857 62 E CB -0.355 28.957 29.700 -0.646 0.000 0.764 62 E HN 0.704 nan 8.360 nan 0.000 0.462 63 H N -1.614 117.495 119.070 0.065 0.000 2.472 63 H HA 0.119 4.723 4.556 0.079 0.000 0.287 63 H C -0.498 175.096 175.328 0.443 0.000 1.112 63 H CA -1.251 54.937 56.048 0.234 0.000 1.021 63 H CB -0.096 29.832 29.762 0.276 0.000 1.635 63 H HN 0.049 nan 8.280 nan 0.000 0.559 64 W N 2.979 124.397 121.300 0.196 0.000 2.160 64 W HA -0.017 4.691 4.660 0.081 0.000 0.352 64 W C 1.212 177.861 176.519 0.217 0.000 1.288 64 W CA -0.491 56.947 57.345 0.156 0.000 1.279 64 W CB 0.257 29.759 29.460 0.070 0.000 1.181 64 W HN 0.162 nan 8.180 nan 0.000 0.593 65 T N -0.171 114.611 114.554 0.379 0.000 2.748 65 T HA 0.090 4.488 4.350 0.079 0.000 0.304 65 T C -1.419 173.426 174.700 0.242 0.000 1.041 65 T CA -0.950 61.350 62.100 0.333 0.000 1.033 65 T CB 0.620 69.656 68.868 0.280 0.000 0.995 65 T HN 0.131 nan 8.240 nan 0.000 0.536 66 P HA -0.102 nan 4.420 nan 0.000 0.217 66 P C 1.215 178.565 177.300 0.083 0.000 1.151 66 P CA 1.090 64.273 63.100 0.139 0.000 0.849 66 P CB 0.067 31.848 31.700 0.134 0.000 0.787 67 E N -1.958 118.273 120.200 0.051 0.000 2.465 67 E HA 0.189 4.587 4.350 0.079 0.000 0.191 67 E C 1.111 177.509 176.600 -0.338 0.000 1.053 67 E CA 0.512 56.861 56.400 -0.085 0.000 0.869 67 E CB -0.381 29.327 29.700 0.013 0.000 0.977 67 E HN 0.224 nan 8.360 nan 0.000 0.483 68 G N 1.916 110.597 108.800 -0.198 0.000 2.165 68 G HA2 -0.234 3.774 3.960 0.079 0.000 0.226 68 G HA3 -0.234 3.774 3.960 0.079 0.000 0.226 68 G C -0.365 174.270 174.900 -0.440 0.000 1.035 68 G CA -0.019 44.998 45.100 -0.138 0.000 0.744 68 G HN 0.400 nan 8.290 nan 0.000 0.501 69 H N -0.234 118.736 119.070 -0.167 0.000 2.479 69 H HA 0.573 5.177 4.556 0.080 0.000 0.335 69 H C 1.493 176.475 175.328 -0.577 0.000 1.142 69 H CA -0.059 55.761 56.048 -0.379 0.000 1.234 69 H CB 1.685 31.326 29.762 -0.201 0.000 1.503 69 H HN 0.240 nan 8.280 nan 0.000 0.510 70 S N 1.882 117.167 115.700 -0.692 0.000 2.503 70 S HA 0.110 4.627 4.470 0.079 0.000 0.217 70 S C 0.584 175.094 174.600 -0.150 0.000 0.999 70 S CA -0.019 57.850 58.200 -0.551 0.000 0.914 70 S CB 0.339 63.217 63.200 -0.537 0.000 0.782 70 S HN 0.355 nan 8.310 nan 0.000 0.520 71 I N 3.594 124.083 120.570 -0.135 0.000 2.304 71 I HA 0.246 4.464 4.170 0.079 0.000 0.291 71 I C 0.866 176.923 176.117 -0.100 0.000 1.018 71 I CA -0.346 60.911 61.300 -0.072 0.000 1.260 71 I CB 1.300 39.266 38.000 -0.056 0.000 1.390 71 I HN 0.209 nan 8.210 nan 0.000 0.475 72 V N 2.741 122.584 119.914 -0.119 0.000 3.502 72 V HA 0.660 4.828 4.120 0.079 0.000 0.288 72 V C 0.534 176.570 176.094 -0.097 0.000 1.461 72 V CA 0.138 62.293 62.300 -0.242 0.000 1.029 72 V CB 0.464 31.913 31.823 -0.623 0.000 0.843 72 V HN 0.758 nan 8.190 nan 0.000 0.438 73 G N 0.505 109.322 108.800 0.027 0.000 2.623 73 G HA2 0.692 4.699 3.960 0.079 0.000 0.290 73 G HA3 0.692 4.699 3.960 0.079 0.000 0.290 73 G C -1.619 173.458 174.900 0.295 0.000 1.437 73 G CA -0.303 44.865 45.100 0.113 0.000 0.798 73 G HN 0.803 nan 8.290 nan 0.000 0.488 74 F N -1.344 118.688 119.950 0.137 0.000 2.686 74 F HA 0.901 5.472 4.527 0.074 0.000 0.311 74 F C -0.592 175.351 175.800 0.238 0.000 1.128 74 F CA -1.238 56.859 58.000 0.162 0.000 0.946 74 F CB 1.505 40.587 39.000 0.136 0.000 1.336 74 F HN 1.039 nan 8.300 nan 0.000 0.457 75 A N 3.154 126.067 122.820 0.154 0.000 2.386 75 A HA 0.770 5.137 4.320 0.079 0.000 0.311 75 A C -1.442 176.348 177.584 0.344 0.000 1.068 75 A CA -0.783 51.294 52.037 0.066 0.000 0.743 75 A CB 1.776 20.745 19.000 -0.051 0.000 1.258 75 A HN 1.055 nan 8.150 nan 0.000 0.429 76 M N 3.004 122.792 119.600 0.314 0.000 2.311 76 M HA 0.717 5.245 4.480 0.079 0.000 0.325 76 M C -1.616 174.853 176.300 0.281 0.000 1.061 76 M CA -0.616 54.892 55.300 0.347 0.000 0.957 76 M CB 1.351 34.172 32.600 0.370 0.000 1.646 76 M HN 0.874 nan 8.290 nan 0.000 0.434 77 Y N 3.176 123.568 120.300 0.155 0.000 2.655 77 Y HA 0.832 5.430 4.550 0.080 0.000 0.336 77 Y C -2.029 173.905 175.900 0.056 0.000 1.154 77 Y CA -1.190 56.877 58.100 -0.056 0.000 1.055 77 Y CB 0.948 39.304 38.460 -0.173 0.000 1.295 77 Y HN 0.738 nan 8.280 nan 0.000 0.465 78 Y N -1.361 119.030 120.300 0.153 0.000 2.744 78 Y HA 0.794 5.434 4.550 0.149 0.000 0.330 78 Y C -2.188 173.630 175.900 -0.135 0.000 1.263 78 Y CA -2.592 55.504 58.100 -0.006 0.000 1.065 78 Y CB 1.013 39.531 38.460 0.097 0.000 1.306 78 Y HN 0.482 nan 8.280 nan 0.000 0.459 79 F N 1.009 121.260 119.950 0.501 0.000 2.458 79 F HA 0.731 5.297 4.527 0.065 0.000 0.336 79 F C 0.441 176.453 175.800 0.353 0.000 1.114 79 F CA -0.463 57.740 58.000 0.339 0.000 0.987 79 F CB 2.199 41.348 39.000 0.248 0.000 1.130 79 F HN 0.746 nan 8.300 nan 0.000 0.458 80 T N -1.007 113.818 114.554 0.452 0.000 2.762 80 T HA 0.670 5.067 4.350 0.079 0.000 0.272 80 T C -1.792 173.101 174.700 0.322 0.000 0.982 80 T CA -0.867 61.436 62.100 0.339 0.000 1.013 80 T CB 1.898 70.917 68.868 0.252 0.000 1.309 80 T HN 0.451 nan 8.240 nan 0.000 0.572 81 Y N -0.232 120.121 120.300 0.089 0.000 2.470 81 Y HA 0.520 5.116 4.550 0.077 0.000 0.341 81 Y C -1.507 174.419 175.900 0.044 0.000 1.021 81 Y CA -0.872 57.265 58.100 0.062 0.000 1.025 81 Y CB 2.096 40.592 38.460 0.060 0.000 1.266 81 Y HN 0.883 nan 8.280 nan 0.000 0.448 82 D N 6.452 126.679 120.400 -0.288 0.000 2.492 82 D HA 0.313 5.001 4.640 0.079 0.000 0.248 82 D C -2.298 173.977 176.300 -0.042 0.000 1.101 82 D CA -2.127 51.826 54.000 -0.078 0.000 0.840 82 D CB 2.994 43.739 40.800 -0.092 0.000 1.209 82 D HN 0.264 nan 8.370 nan 0.000 0.524 83 P HA -0.021 nan 4.420 nan 0.000 0.222 83 P C 1.310 178.596 177.300 -0.024 0.000 1.147 83 P CA 0.639 63.800 63.100 0.102 0.000 0.790 83 P CB 0.245 31.954 31.700 0.015 0.000 0.780 84 W N -1.126 120.152 121.300 -0.037 0.000 2.453 84 W HA 0.202 4.905 4.660 0.072 0.000 0.289 84 W C 1.782 178.266 176.519 -0.058 0.000 1.215 84 W CA 0.643 57.971 57.345 -0.029 0.000 1.297 84 W CB 0.071 29.523 29.460 -0.013 0.000 1.113 84 W HN -0.091 nan 8.180 nan 0.000 0.551 85 I N -1.605 119.027 120.570 0.103 0.000 4.620 85 I HA 0.215 4.433 4.170 0.079 0.000 0.347 85 I C 0.862 176.884 176.117 -0.159 0.000 1.302 85 I CA 0.876 62.175 61.300 -0.001 0.000 1.277 85 I CB 0.133 38.158 38.000 0.041 0.000 1.566 85 I HN 0.017 nan 8.210 nan 0.000 0.547 86 G N 1.811 110.368 108.800 -0.404 0.000 2.481 86 G HA2 -0.250 3.758 3.960 0.079 0.000 0.230 86 G HA3 -0.250 3.758 3.960 0.079 0.000 0.230 86 G C -0.313 174.082 174.900 -0.843 0.000 1.210 86 G CA -0.251 44.365 45.100 -0.807 0.000 0.936 86 G HN 0.235 nan 8.290 nan 0.000 0.583 87 K N 0.540 120.717 120.400 -0.371 0.000 2.350 87 K HA 0.520 4.888 4.320 0.079 0.000 0.279 87 K C -0.060 176.518 176.600 -0.037 0.000 1.027 87 K CA 0.043 56.290 56.287 -0.066 0.000 0.969 87 K CB -0.070 32.465 32.500 0.058 0.000 0.954 87 K HN 0.437 nan 8.250 nan 0.000 0.474 88 L N 3.986 125.243 121.223 0.058 0.000 2.354 88 L HA 0.476 4.863 4.340 0.079 0.000 0.264 88 L C -0.386 176.622 176.870 0.230 0.000 1.008 88 L CA -1.073 53.800 54.840 0.056 0.000 0.819 88 L CB 1.551 43.537 42.059 -0.121 0.000 1.339 88 L HN 0.490 nan 8.230 nan 0.000 0.420 89 L N 1.713 123.036 121.223 0.167 0.000 2.292 89 L HA 0.388 4.775 4.340 0.079 0.000 0.284 89 L C -1.496 175.406 176.870 0.053 0.000 1.065 89 L CA -0.359 54.550 54.840 0.114 0.000 0.806 89 L CB 1.149 43.220 42.059 0.020 0.000 1.175 89 L HN 0.581 nan 8.230 nan 0.000 0.431 90 Y N 5.399 125.618 120.300 -0.135 0.000 2.328 90 Y HA 0.345 4.964 4.550 0.114 0.000 0.336 90 Y C -0.661 175.057 175.900 -0.303 0.000 0.960 90 Y CA -0.828 57.151 58.100 -0.201 0.000 1.134 90 Y CB 1.685 39.966 38.460 -0.298 0.000 1.166 90 Y HN 0.519 nan 8.280 nan 0.000 0.464 91 L N 6.181 127.160 121.223 -0.406 0.000 2.261 91 L HA 0.364 4.752 4.340 0.079 0.000 0.289 91 L C 0.664 177.446 176.870 -0.147 0.000 1.059 91 L CA 0.202 54.909 54.840 -0.222 0.000 0.816 91 L CB 1.006 42.918 42.059 -0.244 0.000 1.191 91 L HN 0.826 nan 8.230 nan 0.000 0.431 92 E N 3.035 123.271 120.200 0.060 0.000 2.021 92 E HA 0.060 4.457 4.350 0.079 0.000 0.189 92 E C -0.320 176.400 176.600 0.200 0.000 0.980 92 E CA 1.200 57.755 56.400 0.259 0.000 0.803 92 E CB 0.333 30.257 29.700 0.373 0.000 0.766 92 E HN 0.754 nan 8.360 nan 0.000 0.449 93 D N -1.958 118.546 120.400 0.174 0.000 2.623 93 D HA 0.274 4.962 4.640 0.079 0.000 0.241 93 D C -1.320 175.047 176.300 0.112 0.000 1.241 93 D CA -0.461 53.619 54.000 0.134 0.000 0.788 93 D CB 1.359 42.234 40.800 0.125 0.000 1.413 93 D HN 0.111 nan 8.370 nan 0.000 0.429 94 F N -0.060 119.723 119.950 -0.278 0.000 2.645 94 F HA 0.821 5.394 4.527 0.077 0.000 0.310 94 F C -2.063 173.524 175.800 -0.355 0.000 1.102 94 F CA -1.055 56.650 58.000 -0.492 0.000 0.952 94 F CB 2.050 40.840 39.000 -0.350 0.000 1.326 94 F HN 0.225 nan 8.300 nan 0.000 0.456 95 F N 2.192 121.762 119.950 -0.634 0.000 2.635 95 F HA 0.708 5.282 4.527 0.079 0.000 0.314 95 F C -2.209 173.418 175.800 -0.288 0.000 1.119 95 F CA -0.770 56.934 58.000 -0.495 0.000 1.000 95 F CB 1.998 40.795 39.000 -0.339 0.000 1.278 95 F HN 0.533 nan 8.300 nan 0.000 0.446 96 V N 6.441 125.742 119.914 -1.022 0.000 2.540 96 V HA 0.402 4.570 4.120 0.079 0.000 0.302 96 V C 0.169 175.662 176.094 -1.002 0.000 1.035 96 V CA -0.894 60.977 62.300 -0.715 0.000 0.873 96 V CB 1.918 33.469 31.823 -0.453 0.000 0.992 96 V HN 0.837 nan 8.190 nan 0.000 0.428 97 M N 2.603 121.918 119.600 -0.475 0.000 2.250 97 M HA 0.031 4.559 4.480 0.079 0.000 0.337 97 M C 1.729 177.977 176.300 -0.087 0.000 1.161 97 M CA 0.310 55.508 55.300 -0.171 0.000 1.088 97 M CB 0.789 33.466 32.600 0.129 0.000 1.639 97 M HN 0.960 nan 8.290 nan 0.000 0.447 98 S N 1.235 116.917 115.700 -0.031 0.000 2.368 98 S HA -0.203 4.315 4.470 0.079 0.000 0.226 98 S C 0.956 175.530 174.600 -0.043 0.000 1.044 98 S CA 1.796 59.975 58.200 -0.035 0.000 1.062 98 S CB -0.471 62.757 63.200 0.047 0.000 0.931 98 S HN 0.747 nan 8.310 nan 0.000 0.440 99 D N 0.265 120.675 120.400 0.015 0.000 2.392 99 D HA 0.025 4.713 4.640 0.079 0.000 0.228 99 D C 0.414 176.521 176.300 -0.322 0.000 1.003 99 D CA 0.721 54.634 54.000 -0.146 0.000 0.917 99 D CB -0.242 40.445 40.800 -0.188 0.000 0.890 99 D HN 0.657 nan 8.370 nan 0.000 0.532 100 Y N -0.583 119.702 120.300 -0.024 0.000 2.527 100 Y HA 0.255 4.853 4.550 0.080 0.000 0.247 100 Y C 0.772 176.469 175.900 -0.338 0.000 1.138 100 Y CA -0.697 57.420 58.100 0.027 0.000 1.228 100 Y CB 0.467 38.955 38.460 0.048 0.000 1.252 100 Y HN -0.308 nan 8.280 nan 0.000 0.531 101 R N 0.400 120.686 120.500 -0.356 0.000 2.643 101 R HA 0.384 4.771 4.340 0.079 0.000 0.270 101 R C 1.183 176.937 176.300 -0.910 0.000 1.061 101 R CA 1.337 57.128 56.100 -0.515 0.000 1.107 101 R CB 0.077 30.148 30.300 -0.382 0.000 0.999 101 R HN 0.432 nan 8.270 nan 0.000 0.460 102 G N 1.347 109.730 108.800 -0.695 0.000 2.131 102 G HA2 -0.262 3.746 3.960 0.079 0.000 0.223 102 G HA3 -0.262 3.746 3.960 0.079 0.000 0.223 102 G C 0.213 174.810 174.900 -0.505 0.000 0.990 102 G CA -0.011 44.722 45.100 -0.611 0.000 0.671 102 G HN 0.588 nan 8.290 nan 0.000 0.521 103 F N -0.050 119.872 119.950 -0.046 0.000 2.724 103 F HA 0.453 5.027 4.527 0.079 0.000 0.310 103 F C 1.804 177.657 175.800 0.088 0.000 1.107 103 F CA 0.011 58.027 58.000 0.027 0.000 1.218 103 F CB 1.124 40.155 39.000 0.053 0.000 1.042 103 F HN 0.678 nan 8.300 nan 0.000 0.540 104 G N 0.907 109.770 108.800 0.105 0.000 2.175 104 G HA2 -0.297 3.711 3.960 0.079 0.000 0.244 104 G HA3 -0.297 3.711 3.960 0.079 0.000 0.244 104 G C 0.971 175.911 174.900 0.067 0.000 0.982 104 G CA 0.428 45.616 45.100 0.147 0.000 0.641 104 G HN 0.397 nan 8.290 nan 0.000 0.527 105 I N 1.092 121.501 120.570 -0.268 0.000 2.142 105 I HA -0.051 4.167 4.170 0.079 0.000 0.240 105 I C 3.073 179.126 176.117 -0.108 0.000 1.078 105 I CA 1.888 62.897 61.300 -0.486 0.000 1.343 105 I CB -0.602 37.023 38.000 -0.624 0.000 1.046 105 I HN 0.275 nan 8.210 nan 0.000 0.405 106 G N 0.170 108.929 108.800 -0.069 0.000 2.491 106 G HA2 -0.286 3.721 3.960 0.079 0.000 0.218 106 G HA3 -0.286 3.721 3.960 0.079 0.000 0.218 106 G C 1.749 176.752 174.900 0.171 0.000 1.180 106 G CA 1.264 46.428 45.100 0.106 0.000 0.774 106 G HN 0.395 nan 8.290 nan 0.000 0.562 107 S N 0.510 116.275 115.700 0.110 0.000 2.368 107 S HA -0.100 4.418 4.470 0.079 0.000 0.225 107 S C 2.179 176.843 174.600 0.107 0.000 1.030 107 S CA 1.544 59.827 58.200 0.138 0.000 0.999 107 S CB -0.237 63.044 63.200 0.136 0.000 0.844 107 S HN 0.452 nan 8.310 nan 0.000 0.459 108 E N 1.393 121.675 120.200 0.136 0.000 2.153 108 E HA -0.031 4.366 4.350 0.079 0.000 0.194 108 E C 1.743 178.395 176.600 0.086 0.000 0.988 108 E CA 0.856 57.354 56.400 0.163 0.000 0.811 108 E CB -0.377 29.538 29.700 0.358 0.000 0.746 108 E HN 0.538 nan 8.360 nan 0.000 0.466 109 I N -0.242 120.351 120.570 0.038 0.000 2.142 109 I HA -0.253 3.965 4.170 0.079 0.000 0.240 109 I C 1.878 177.870 176.117 -0.208 0.000 1.078 109 I CA 0.469 61.718 61.300 -0.085 0.000 1.343 109 I CB -0.257 37.660 38.000 -0.139 0.000 1.046 109 I HN 0.195 nan 8.210 nan 0.000 0.405 110 L N 1.088 122.188 121.223 -0.204 0.000 2.081 110 L HA -0.269 4.119 4.340 0.079 0.000 0.212 110 L C 2.488 179.292 176.870 -0.109 0.000 1.080 110 L CA 1.914 56.645 54.840 -0.182 0.000 0.754 110 L CB -1.305 40.745 42.059 -0.016 0.000 0.893 110 L HN 0.293 nan 8.230 nan 0.000 0.433 111 K N -0.308 120.065 120.400 -0.045 0.000 2.026 111 K HA -0.146 4.221 4.320 0.079 0.000 0.208 111 K C 1.840 178.412 176.600 -0.047 0.000 1.048 111 K CA 1.590 57.862 56.287 -0.024 0.000 0.929 111 K CB -0.100 32.411 32.500 0.017 0.000 0.713 111 K HN 0.369 nan 8.250 nan 0.000 0.439 112 N N 0.448 119.117 118.700 -0.051 0.000 2.244 112 N HA -0.116 4.671 4.740 0.079 0.000 0.183 112 N C 1.828 177.261 175.510 -0.129 0.000 1.016 112 N CA 1.149 54.165 53.050 -0.058 0.000 0.866 112 N CB -0.030 38.445 38.487 -0.020 0.000 0.980 112 N HN 0.211 nan 8.380 nan 0.000 0.430 113 L N 0.709 121.812 121.223 -0.200 0.000 2.056 113 L HA -0.120 4.268 4.340 0.079 0.000 0.207 113 L C 2.438 179.178 176.870 -0.216 0.000 1.078 113 L CA 0.821 55.479 54.840 -0.303 0.000 0.749 113 L CB -0.393 41.450 42.059 -0.360 0.000 0.901 113 L HN 0.051 nan 8.230 nan 0.000 0.433 114 S N -0.524 115.092 115.700 -0.140 0.000 2.370 114 S HA -0.273 4.244 4.470 0.079 0.000 0.226 114 S C 1.952 176.513 174.600 -0.064 0.000 1.033 114 S CA 1.418 59.567 58.200 -0.084 0.000 1.011 114 S CB -0.242 62.925 63.200 -0.055 0.000 0.852 114 S HN 0.443 nan 8.310 nan 0.000 0.457 115 Q N 0.326 120.089 119.800 -0.062 0.000 2.084 115 Q HA -0.073 4.314 4.340 0.079 0.000 0.202 115 Q C 2.296 178.271 176.000 -0.042 0.000 0.978 115 Q CA 1.390 57.169 55.803 -0.040 0.000 0.844 115 Q CB -0.393 28.328 28.738 -0.027 0.000 0.898 115 Q HN 0.347 nan 8.270 nan 0.000 0.426 116 V N 1.047 120.912 119.914 -0.082 0.000 2.324 116 V HA -0.346 3.821 4.120 0.079 0.000 0.250 116 V C 2.241 178.336 176.094 0.002 0.000 1.060 116 V CA 1.938 64.196 62.300 -0.070 0.000 1.042 116 V CB -1.067 30.596 31.823 -0.268 0.000 0.650 116 V HN 0.460 nan 8.190 nan 0.000 0.450 117 A N -0.601 122.203 122.820 -0.027 0.000 1.972 117 A HA -0.191 4.177 4.320 0.079 0.000 0.219 117 A C 2.195 179.790 177.584 0.018 0.000 1.169 117 A CA 2.041 54.092 52.037 0.024 0.000 0.635 117 A CB -0.352 18.645 19.000 -0.005 0.000 0.810 117 A HN 0.466 nan 8.150 nan 0.000 0.446 118 M N -1.119 118.480 119.600 -0.002 0.000 2.248 118 M HA 0.033 4.561 4.480 0.079 0.000 0.265 118 M C 2.181 178.476 176.300 -0.007 0.000 1.079 118 M CA 1.546 56.844 55.300 -0.004 0.000 1.150 118 M CB -1.211 31.384 32.600 -0.007 0.000 1.366 118 M HN 0.572 nan 8.290 nan 0.000 0.433 119 R N 0.120 120.617 120.500 -0.006 0.000 2.159 119 R HA -0.113 4.275 4.340 0.079 0.000 0.237 119 R C 1.266 177.548 176.300 -0.030 0.000 1.131 119 R CA 1.524 57.618 56.100 -0.010 0.000 0.982 119 R CB -0.071 30.229 30.300 0.001 0.000 0.868 119 R HN 0.391 nan 8.270 nan 0.000 0.453 120 C N 0.380 119.659 119.300 -0.035 0.000 2.855 120 C HA 0.405 4.913 4.460 0.079 0.000 0.279 120 C C 0.001 174.933 174.990 -0.095 0.000 1.270 120 C CA -0.530 58.416 59.018 -0.119 0.000 1.702 120 C CB -0.992 26.592 27.740 -0.259 0.000 1.949 120 C HN 0.578 nan 8.230 nan 0.000 0.618 121 R N -0.506 119.969 120.500 -0.040 0.000 3.267 121 R HA -0.172 4.215 4.340 0.079 0.000 0.254 121 R C -0.591 175.700 176.300 -0.015 0.000 0.993 121 R CA 0.164 56.248 56.100 -0.026 0.000 0.670 121 R CB -2.411 27.871 30.300 -0.031 0.000 1.125 121 R HN 0.542 nan 8.270 nan 0.000 0.434 122 C N 0.259 119.565 119.300 0.010 0.000 2.350 122 C HA 0.252 4.760 4.460 0.079 0.000 0.348 122 C C 2.103 177.101 174.990 0.013 0.000 1.260 122 C CA -0.048 58.987 59.018 0.028 0.000 1.966 122 C CB 1.577 29.372 27.740 0.091 0.000 2.380 122 C HN 0.689 nan 8.230 nan 0.000 0.535 123 S N 1.617 117.316 115.700 -0.002 0.000 2.414 123 S HA 0.031 4.548 4.470 0.079 0.000 0.227 123 S C 0.650 175.262 174.600 0.020 0.000 1.022 123 S CA 0.638 58.839 58.200 0.002 0.000 0.958 123 S CB -0.244 62.950 63.200 -0.010 0.000 0.797 123 S HN 0.968 nan 8.310 nan 0.000 0.493 124 S N -0.163 115.554 115.700 0.029 0.000 2.752 124 S HA 0.685 5.202 4.470 0.079 0.000 0.284 124 S C -1.102 173.551 174.600 0.088 0.000 1.189 124 S CA -1.057 57.185 58.200 0.071 0.000 0.835 124 S CB 1.395 64.669 63.200 0.123 0.000 1.192 124 S HN 0.290 nan 8.310 nan 0.000 0.506 125 M N 1.644 121.327 119.600 0.139 0.000 2.197 125 M HA 0.469 4.997 4.480 0.079 0.000 0.301 125 M C -1.603 174.833 176.300 0.225 0.000 0.987 125 M CA -0.271 55.110 55.300 0.135 0.000 0.921 125 M CB 1.280 33.925 32.600 0.075 0.000 1.569 125 M HN 0.894 nan 8.290 nan 0.000 0.431 126 H N 4.866 123.872 119.070 -0.106 0.000 2.479 126 H HA 0.745 5.350 4.556 0.081 0.000 0.335 126 H C -1.319 173.698 175.328 -0.519 0.000 1.142 126 H CA -0.492 55.378 56.048 -0.296 0.000 1.234 126 H CB 1.450 31.137 29.762 -0.125 0.000 1.503 126 H HN 0.693 nan 8.280 nan 0.000 0.510 127 F N -0.681 118.959 119.950 -0.517 0.000 2.773 127 F HA 0.479 5.051 4.527 0.075 0.000 0.314 127 F C -2.179 173.442 175.800 -0.299 0.000 1.160 127 F CA -1.289 56.358 58.000 -0.588 0.000 0.920 127 F CB 1.053 39.772 39.000 -0.469 0.000 1.323 127 F HN 0.174 nan 8.300 nan 0.000 0.457 128 L N 2.361 123.598 121.223 0.023 0.000 2.325 128 L HA 0.864 5.251 4.340 0.079 0.000 0.278 128 L C -0.928 175.987 176.870 0.075 0.000 1.023 128 L CA -1.314 53.539 54.840 0.022 0.000 0.811 128 L CB 1.900 44.022 42.059 0.105 0.000 1.249 128 L HN 0.560 nan 8.230 nan 0.000 0.431 129 V N 1.333 121.246 119.914 -0.002 0.000 2.709 129 V HA 0.525 4.692 4.120 0.079 0.000 0.308 129 V C 0.162 176.176 176.094 -0.135 0.000 1.062 129 V CA -0.913 61.377 62.300 -0.017 0.000 0.901 129 V CB 1.819 33.670 31.823 0.047 0.000 1.003 129 V HN 0.860 nan 8.190 nan 0.000 0.425 130 A N 2.694 125.330 122.820 -0.305 0.000 2.492 130 A HA 0.270 4.638 4.320 0.079 0.000 0.254 130 A C 1.333 178.590 177.584 -0.544 0.000 1.091 130 A CA 0.331 52.033 52.037 -0.557 0.000 0.768 130 A CB -0.058 18.221 19.000 -1.200 0.000 1.028 130 A HN 1.113 nan 8.150 nan 0.000 0.498 131 E N 3.039 123.072 120.200 -0.278 0.000 2.171 131 E HA -0.255 4.142 4.350 0.079 0.000 0.197 131 E C 1.270 177.846 176.600 -0.039 0.000 0.997 131 E CA 1.691 58.027 56.400 -0.106 0.000 0.810 131 E CB -0.368 29.332 29.700 0.001 0.000 0.738 131 E HN 0.969 nan 8.360 nan 0.000 0.467 132 W N 1.248 122.581 121.300 0.056 0.000 2.519 132 W HA 0.108 4.816 4.660 0.080 0.000 0.266 132 W C 0.803 177.355 176.519 0.056 0.000 1.253 132 W CA -0.146 57.223 57.345 0.040 0.000 1.274 132 W CB -0.705 28.766 29.460 0.019 0.000 1.114 132 W HN -0.087 nan 8.180 nan 0.000 0.596 133 N N 2.780 121.381 118.700 -0.165 0.000 3.050 133 N HA -0.023 4.764 4.740 0.079 0.000 0.289 133 N C 0.952 176.483 175.510 0.035 0.000 1.209 133 N CA 0.305 53.313 53.050 -0.070 0.000 1.154 133 N CB -0.113 38.073 38.487 -0.501 0.000 1.444 133 N HN 0.237 nan 8.380 nan 0.000 0.529 134 E N 1.055 121.324 120.200 0.115 0.000 2.153 134 E HA -0.103 4.294 4.350 0.079 0.000 0.194 134 E C -0.908 175.745 176.600 0.089 0.000 0.988 134 E CA 0.788 57.242 56.400 0.090 0.000 0.811 134 E CB -0.008 29.747 29.700 0.091 0.000 0.746 134 E HN 0.459 nan 8.360 nan 0.000 0.466 135 P HA -0.102 nan 4.420 nan 0.000 0.215 135 P C 1.299 178.648 177.300 0.082 0.000 1.157 135 P CA 1.236 64.379 63.100 0.073 0.000 0.868 135 P CB 0.065 31.797 31.700 0.054 0.000 0.788 136 S N -0.831 114.914 115.700 0.075 0.000 2.356 136 S HA -0.129 4.389 4.470 0.079 0.000 0.223 136 S C 1.870 176.632 174.600 0.271 0.000 1.032 136 S CA 1.089 59.366 58.200 0.127 0.000 1.005 136 S CB -1.139 62.142 63.200 0.136 0.000 0.867 136 S HN 0.067 nan 8.310 nan 0.000 0.449 137 I N 2.204 122.897 120.570 0.204 0.000 2.118 137 I HA -0.272 3.946 4.170 0.079 0.000 0.241 137 I C 2.225 178.449 176.117 0.178 0.000 1.070 137 I CA 1.142 62.562 61.300 0.199 0.000 1.327 137 I CB -0.511 37.548 38.000 0.097 0.000 1.034 137 I HN 0.257 nan 8.210 nan 0.000 0.405 138 N N 0.626 119.403 118.700 0.129 0.000 2.120 138 N HA -0.212 4.576 4.740 0.079 0.000 0.188 138 N C 1.842 177.405 175.510 0.089 0.000 1.024 138 N CA 1.402 54.508 53.050 0.094 0.000 0.852 138 N CB -0.572 37.961 38.487 0.077 0.000 1.003 138 N HN 0.330 nan 8.380 nan 0.000 0.424 139 F N 1.010 120.930 119.950 -0.049 0.000 2.065 139 F HA -0.277 4.297 4.527 0.077 0.000 0.298 139 F C 2.060 177.775 175.800 -0.142 0.000 1.112 139 F CA 1.573 59.484 58.000 -0.149 0.000 1.212 139 F CB -0.465 38.363 39.000 -0.286 0.000 0.975 139 F HN 0.025 nan 8.300 nan 0.000 0.476 140 Y N 0.559 120.845 120.300 -0.024 0.000 2.242 140 Y HA -0.184 4.415 4.550 0.082 0.000 0.291 140 Y C 2.377 178.234 175.900 -0.072 0.000 1.137 140 Y CA 1.041 59.101 58.100 -0.067 0.000 1.181 140 Y CB -0.283 38.304 38.460 0.212 0.000 0.989 140 Y HN -0.072 nan 8.280 nan 0.000 0.527 141 K N 0.544 121.007 120.400 0.106 0.000 2.032 141 K HA -0.161 4.206 4.320 0.079 0.000 0.209 141 K C 1.852 178.437 176.600 -0.024 0.000 1.048 141 K CA 1.256 57.567 56.287 0.039 0.000 0.927 141 K CB -0.554 31.966 32.500 0.034 0.000 0.712 141 K HN 0.371 nan 8.250 nan 0.000 0.441 142 R N 0.817 121.273 120.500 -0.073 0.000 2.249 142 R HA -0.083 4.305 4.340 0.079 0.000 0.230 142 R C 1.703 177.927 176.300 -0.126 0.000 1.121 142 R CA 0.882 56.923 56.100 -0.098 0.000 0.997 142 R CB -0.092 30.139 30.300 -0.116 0.000 0.867 142 R HN 0.208 nan 8.270 nan 0.000 0.465 143 R N -0.734 119.676 120.500 -0.150 0.000 2.432 143 R HA 0.133 4.521 4.340 0.079 0.000 0.260 143 R C 0.722 177.001 176.300 -0.036 0.000 0.935 143 R CA 0.511 56.538 56.100 -0.122 0.000 1.080 143 R CB 1.142 31.323 30.300 -0.198 0.000 1.155 143 R HN 0.310 nan 8.270 nan 0.000 0.531 144 G N 0.912 109.701 108.800 -0.018 0.000 2.157 144 G HA2 -0.291 3.717 3.960 0.079 0.000 0.239 144 G HA3 -0.291 3.717 3.960 0.079 0.000 0.239 144 G C 0.243 175.150 174.900 0.011 0.000 0.982 144 G CA -0.029 45.069 45.100 -0.003 0.000 0.650 144 G HN 0.477 nan 8.290 nan 0.000 0.527 145 A N 0.174 123.019 122.820 0.042 0.000 2.477 145 A HA 0.690 5.058 4.320 0.079 0.000 0.246 145 A C 0.794 178.362 177.584 -0.026 0.000 1.078 145 A CA 1.032 53.087 52.037 0.031 0.000 0.770 145 A CB 0.443 19.522 19.000 0.132 0.000 1.011 145 A HN 1.098 nan 8.150 nan 0.000 0.494 146 S N 0.875 116.523 115.700 -0.087 0.000 2.565 146 S HA 0.374 4.891 4.470 0.079 0.000 0.290 146 S C -0.511 174.003 174.600 -0.144 0.000 1.150 146 S CA -0.550 57.593 58.200 -0.095 0.000 1.058 146 S CB 1.303 64.448 63.200 -0.093 0.000 1.032 146 S HN 0.745 nan 8.310 nan 0.000 0.510 147 D N 1.940 122.279 120.400 -0.102 0.000 2.428 147 D HA 0.242 4.929 4.640 0.079 0.000 0.221 147 D C 0.650 176.900 176.300 -0.083 0.000 1.123 147 D CA -0.326 53.610 54.000 -0.106 0.000 0.869 147 D CB 0.311 41.073 40.800 -0.063 0.000 1.032 147 D HN 0.409 nan 8.370 nan 0.000 0.506 148 L N 2.110 123.277 121.223 -0.093 0.000 2.313 148 L HA -0.053 4.335 4.340 0.079 0.000 0.214 148 L C 2.163 179.077 176.870 0.073 0.000 1.119 148 L CA 0.219 55.061 54.840 0.003 0.000 0.809 148 L CB -0.079 41.993 42.059 0.022 0.000 0.933 148 L HN 0.264 nan 8.230 nan 0.000 0.449 149 S N -0.480 115.245 115.700 0.041 0.000 2.355 149 S HA -0.143 4.375 4.470 0.079 0.000 0.222 149 S C 2.245 176.823 174.600 -0.037 0.000 1.031 149 S CA 1.464 59.688 58.200 0.040 0.000 0.993 149 S CB -0.009 63.219 63.200 0.046 0.000 0.859 149 S HN 0.312 nan 8.310 nan 0.000 0.453 150 S N 1.218 116.895 115.700 -0.040 0.000 2.368 150 S HA -0.094 4.423 4.470 0.079 0.000 0.225 150 S C 1.913 176.469 174.600 -0.073 0.000 1.030 150 S CA 1.084 59.254 58.200 -0.050 0.000 0.999 150 S CB -0.240 62.938 63.200 -0.037 0.000 0.844 150 S HN 0.522 nan 8.310 nan 0.000 0.459 151 E N 0.610 120.765 120.200 -0.074 0.000 2.028 151 E HA -0.086 4.311 4.350 0.079 0.000 0.190 151 E C 1.621 178.134 176.600 -0.144 0.000 0.984 151 E CA 0.995 57.343 56.400 -0.087 0.000 0.800 151 E CB -0.022 29.639 29.700 -0.064 0.000 0.758 151 E HN 0.529 nan 8.360 nan 0.000 0.448 152 E N -0.987 119.090 120.200 -0.206 0.000 2.498 152 E HA 0.143 4.541 4.350 0.079 0.000 0.203 152 E C 0.671 176.844 176.600 -0.712 0.000 1.013 152 E CA 0.276 56.415 56.400 -0.435 0.000 0.927 152 E CB 1.195 30.657 29.700 -0.397 0.000 1.012 152 E HN 0.331 nan 8.360 nan 0.000 0.482 153 G N 1.572 110.112 108.800 -0.433 0.000 2.155 153 G HA2 -0.278 3.729 3.960 0.079 0.000 0.257 153 G HA3 -0.278 3.729 3.960 0.079 0.000 0.257 153 G C -0.295 174.431 174.900 -0.290 0.000 0.983 153 G CA -0.068 44.828 45.100 -0.339 0.000 0.676 153 G HN 0.285 nan 8.290 nan 0.000 0.528 154 W N 0.705 122.004 121.300 -0.001 0.000 2.347 154 W HA 0.504 5.220 4.660 0.093 0.000 0.333 154 W C 1.182 177.741 176.519 0.067 0.000 1.383 154 W CA -0.621 56.739 57.345 0.026 0.000 1.283 154 W CB 0.411 29.877 29.460 0.009 0.000 1.253 154 W HN 0.075 nan 8.180 nan 0.000 0.563 155 R N 2.935 123.688 120.500 0.421 0.000 2.562 155 R HA 0.411 4.799 4.340 0.079 0.000 0.298 155 R C -0.962 175.604 176.300 0.444 0.000 0.961 155 R CA -1.567 54.755 56.100 0.370 0.000 0.881 155 R CB 1.822 32.368 30.300 0.410 0.000 1.159 155 R HN 0.316 nan 8.270 nan 0.000 0.450 156 L N 3.373 124.767 121.223 0.285 0.000 2.361 156 L HA 0.305 4.692 4.340 0.079 0.000 0.278 156 L C -1.210 175.795 176.870 0.225 0.000 1.113 156 L CA 0.556 55.544 54.840 0.246 0.000 0.849 156 L CB -0.046 42.098 42.059 0.143 0.000 1.155 156 L HN 0.376 nan 8.230 nan 0.000 0.452 157 F N 4.612 124.603 119.950 0.070 0.000 2.523 157 F HA 0.614 5.185 4.527 0.073 0.000 0.329 157 F C -0.020 175.807 175.800 0.046 0.000 1.061 157 F CA -0.670 57.363 58.000 0.054 0.000 0.967 157 F CB 1.601 40.632 39.000 0.050 0.000 1.218 157 F HN 0.407 nan 8.300 nan 0.000 0.480 158 K N 3.040 123.543 120.400 0.171 0.000 2.535 158 K HA 0.606 4.974 4.320 0.079 0.000 0.250 158 K C -2.003 174.668 176.600 0.118 0.000 0.948 158 K CA -0.381 55.977 56.287 0.117 0.000 0.796 158 K CB 1.429 33.968 32.500 0.065 0.000 1.216 158 K HN 0.685 nan 8.250 nan 0.000 0.432 159 I N 4.548 125.189 120.570 0.118 0.000 2.354 159 I HA 0.156 4.374 4.170 0.079 0.000 0.286 159 I C -0.276 175.929 176.117 0.146 0.000 1.007 159 I CA -0.814 60.562 61.300 0.127 0.000 1.167 159 I CB 1.349 39.417 38.000 0.112 0.000 1.320 159 I HN 0.750 nan 8.210 nan 0.000 0.458 160 D N 6.102 126.623 120.400 0.202 0.000 2.388 160 D HA 0.143 4.830 4.640 0.079 0.000 0.254 160 D C 1.005 177.370 176.300 0.109 0.000 1.111 160 D CA -0.610 53.474 54.000 0.139 0.000 0.993 160 D CB 1.031 41.899 40.800 0.112 0.000 1.118 160 D HN 0.202 nan 8.370 nan 0.000 0.502 161 K N 0.027 120.449 120.400 0.037 0.000 2.117 161 K HA -0.342 4.025 4.320 0.079 0.000 0.215 161 K C 1.603 178.177 176.600 -0.043 0.000 1.053 161 K CA 2.227 58.511 56.287 -0.004 0.000 0.935 161 K CB -0.213 32.272 32.500 -0.025 0.000 0.719 161 K HN 0.765 nan 8.250 nan 0.000 0.460 162 E N -0.818 119.307 120.200 -0.125 0.000 2.085 162 E HA -0.207 4.190 4.350 0.079 0.000 0.194 162 E C 1.860 178.270 176.600 -0.317 0.000 0.994 162 E CA 1.479 57.706 56.400 -0.289 0.000 0.801 162 E CB -0.131 29.269 29.700 -0.500 0.000 0.743 162 E HN 0.475 nan 8.360 nan 0.000 0.453 163 Y N 0.131 120.438 120.300 0.013 0.000 2.420 163 Y HA 0.037 4.632 4.550 0.075 0.000 0.292 163 Y C 2.169 178.078 175.900 0.015 0.000 1.119 163 Y CA 0.289 58.399 58.100 0.017 0.000 1.229 163 Y CB 0.062 38.537 38.460 0.025 0.000 1.026 163 Y HN 0.016 nan 8.280 nan 0.000 0.554 164 L N -0.864 120.440 121.223 0.135 0.000 2.141 164 L HA -0.205 4.182 4.340 0.079 0.000 0.209 164 L C 2.168 179.062 176.870 0.039 0.000 1.094 164 L CA 0.676 55.562 54.840 0.077 0.000 0.763 164 L CB -0.455 41.637 42.059 0.055 0.000 0.908 164 L HN 0.264 nan 8.230 nan 0.000 0.437 165 L N 0.074 121.304 121.223 0.013 0.000 2.017 165 L HA -0.224 4.164 4.340 0.079 0.000 0.208 165 L C 2.580 179.453 176.870 0.005 0.000 1.073 165 L CA 1.835 56.670 54.840 -0.007 0.000 0.745 165 L CB -0.399 41.636 42.059 -0.039 0.000 0.894 165 L HN 0.125 nan 8.230 nan 0.000 0.432 166 K N -1.137 119.273 120.400 0.017 0.000 1.991 166 K HA -0.204 4.164 4.320 0.079 0.000 0.212 166 K C 2.060 178.683 176.600 0.039 0.000 1.049 166 K CA 1.930 58.236 56.287 0.033 0.000 0.932 166 K CB -0.391 32.149 32.500 0.066 0.000 0.717 166 K HN 0.282 nan 8.250 nan 0.000 0.441 167 M N 0.681 120.314 119.600 0.054 0.000 2.149 167 M HA -0.145 4.383 4.480 0.079 0.000 0.261 167 M C 2.351 178.669 176.300 0.029 0.000 1.064 167 M CA 1.564 56.891 55.300 0.045 0.000 1.102 167 M CB -0.427 32.206 32.600 0.055 0.000 1.369 167 M HN 0.234 nan 8.290 nan 0.000 0.408 168 A N -0.114 122.720 122.820 0.024 0.000 2.172 168 A HA -0.082 4.286 4.320 0.079 0.000 0.216 168 A C 2.062 179.652 177.584 0.010 0.000 1.154 168 A CA 1.788 53.834 52.037 0.014 0.000 0.701 168 A CB -0.736 18.270 19.000 0.010 0.000 0.789 168 A HN 0.626 nan 8.150 nan 0.000 0.465 169 T N -4.145 110.416 114.554 0.011 0.000 3.028 169 T HA 0.195 4.592 4.350 0.079 0.000 0.250 169 T C 0.743 175.449 174.700 0.010 0.000 0.979 169 T CA 0.134 62.239 62.100 0.008 0.000 1.004 169 T CB -0.164 68.706 68.868 0.004 0.000 1.120 169 T HN 0.400 nan 8.240 nan 0.000 0.482 170 E N 0.000 120.209 120.200 0.014 0.000 2.725 170 E HA 0.000 4.397 4.350 0.079 0.000 0.291 170 E CA 0.000 56.409 56.400 0.016 0.000 0.976 170 E CB 0.000 29.713 29.700 0.022 0.000 0.812 170 E HN 0.000 nan 8.360 nan 0.000 0.440