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 2ivg_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE GPTKPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.759 125.334 120.570 0.008 0.000 2.880 2 I HA 0.067 4.240 4.170 0.005 0.000 0.296 2 I C -0.579 175.543 176.117 0.009 0.000 1.220 2 I CA 0.863 62.170 61.300 0.010 0.000 1.435 2 I CB 0.265 38.271 38.000 0.011 0.000 1.339 2 I HN 0.600 nan 8.210 nan 0.000 0.583 3 Q N 6.179 125.985 119.800 0.010 0.000 2.375 3 Q HA 0.499 4.842 4.340 0.005 0.000 0.271 3 Q C -1.051 174.953 176.000 0.007 0.000 1.074 3 Q CA -0.750 55.057 55.803 0.007 0.000 0.808 3 Q CB 2.151 30.893 28.738 0.007 0.000 1.327 3 Q HN 0.744 nan 8.270 nan 0.000 0.441 4 S N 0.859 116.562 115.700 0.005 0.000 2.599 4 S HA 0.631 5.104 4.470 0.005 0.000 0.287 4 S C -0.524 174.076 174.600 0.000 0.000 1.105 4 S CA -0.887 57.314 58.200 0.003 0.000 0.899 4 S CB 2.413 65.615 63.200 0.003 0.000 1.100 4 S HN 0.372 nan 8.310 nan 0.000 0.482 5 Q N 0.786 120.585 119.800 -0.002 0.000 2.226 5 Q HA 0.514 4.857 4.340 0.005 0.000 0.256 5 Q C 0.557 176.555 176.000 -0.005 0.000 0.962 5 Q CA -0.535 55.266 55.803 -0.003 0.000 0.887 5 Q CB 1.789 30.524 28.738 -0.006 0.000 1.282 5 Q HN 0.931 nan 8.270 nan 0.000 0.449 6 I N -2.280 118.287 120.570 -0.005 0.000 4.327 6 I HA 0.358 4.531 4.170 0.005 0.000 0.331 6 I C 0.067 176.180 176.117 -0.006 0.000 1.348 6 I CA -0.220 61.077 61.300 -0.005 0.000 1.152 6 I CB 0.714 38.711 38.000 -0.004 0.000 1.151 6 I HN 0.239 nan 8.210 nan 0.000 0.410 7 N N 2.232 120.929 118.700 -0.006 0.000 2.491 7 N HA 0.273 5.016 4.740 0.005 0.000 0.274 7 N C 0.887 176.392 175.510 -0.008 0.000 1.023 7 N CA -0.806 52.240 53.050 -0.006 0.000 0.902 7 N CB 1.464 39.948 38.487 -0.005 0.000 1.267 7 N HN 0.291 nan 8.380 nan 0.000 0.503 8 R N 2.761 123.255 120.500 -0.010 0.000 2.193 8 R HA -0.040 4.303 4.340 0.005 0.000 0.229 8 R C 0.221 176.515 176.300 -0.010 0.000 1.110 8 R CA 0.956 57.048 56.100 -0.012 0.000 0.988 8 R CB -0.275 30.016 30.300 -0.014 0.000 0.871 8 R HN 0.357 nan 8.270 nan 0.000 0.458 9 N N 1.171 119.867 118.700 -0.007 0.000 2.309 9 N HA -0.081 4.662 4.740 0.005 0.000 0.182 9 N C 1.644 177.152 175.510 -0.005 0.000 1.018 9 N CA 0.967 54.013 53.050 -0.006 0.000 0.876 9 N CB -0.079 38.405 38.487 -0.004 0.000 0.972 9 N HN 0.233 nan 8.380 nan 0.000 0.434 10 I N 1.165 121.732 120.570 -0.005 0.000 2.142 10 I HA -0.179 3.994 4.170 0.005 0.000 0.240 10 I C 2.144 178.258 176.117 -0.004 0.000 1.078 10 I CA 1.148 62.446 61.300 -0.003 0.000 1.343 10 I CB -0.788 37.210 38.000 -0.003 0.000 1.046 10 I HN 0.097 nan 8.210 nan 0.000 0.405 11 R N 0.440 120.936 120.500 -0.007 0.000 2.148 11 R HA 0.018 4.361 4.340 0.005 0.000 0.223 11 R C 2.267 178.562 176.300 -0.008 0.000 1.088 11 R CA 0.699 56.794 56.100 -0.008 0.000 0.985 11 R CB -0.454 29.837 30.300 -0.014 0.000 0.880 11 R HN 0.404 nan 8.270 nan 0.000 0.451 12 L N 0.423 121.641 121.223 -0.008 0.000 2.179 12 L HA -0.123 4.220 4.340 0.005 0.000 0.208 12 L C 1.638 178.508 176.870 0.000 0.000 1.096 12 L CA 0.946 55.782 54.840 -0.005 0.000 0.779 12 L CB -0.347 41.708 42.059 -0.007 0.000 0.922 12 L HN 0.013 nan 8.230 nan 0.000 0.443 13 D N 0.203 120.603 120.400 0.000 0.000 2.117 13 D HA -0.181 4.462 4.640 0.005 0.000 0.197 13 D C 2.041 178.344 176.300 0.005 0.000 0.987 13 D CA 0.995 54.996 54.000 0.003 0.000 0.829 13 D CB -0.104 40.697 40.800 0.001 0.000 0.961 13 D HN 0.109 nan 8.370 nan 0.000 0.460 14 L N 1.050 122.275 121.223 0.004 0.000 2.046 14 L HA -0.088 4.255 4.340 0.005 0.000 0.208 14 L C 2.098 178.975 176.870 0.011 0.000 1.077 14 L CA 1.820 56.664 54.840 0.006 0.000 0.747 14 L CB -0.941 41.120 42.059 0.004 0.000 0.896 14 L HN -0.018 nan 8.230 nan 0.000 0.432 15 A N -0.669 122.158 122.820 0.012 0.000 1.917 15 A HA -0.255 4.068 4.320 0.005 0.000 0.219 15 A C 2.018 179.620 177.584 0.030 0.000 1.182 15 A CA 2.053 54.104 52.037 0.023 0.000 0.633 15 A CB -0.922 18.088 19.000 0.016 0.000 0.819 15 A HN 0.569 nan 8.150 nan 0.000 0.448 16 D N -0.076 120.336 120.400 0.021 0.000 2.144 16 D HA -0.039 4.603 4.640 0.005 0.000 0.199 16 D C 2.236 178.546 176.300 0.017 0.000 0.984 16 D CA 1.452 55.465 54.000 0.021 0.000 0.834 16 D CB -0.437 40.372 40.800 0.014 0.000 0.955 16 D HN 0.445 nan 8.370 nan 0.000 0.465 17 A N 0.849 123.677 122.820 0.013 0.000 1.902 17 A HA -0.129 4.194 4.320 0.005 0.000 0.217 17 A C 2.386 179.975 177.584 0.008 0.000 1.181 17 A CA 0.808 52.850 52.037 0.008 0.000 0.623 17 A CB -0.697 18.307 19.000 0.006 0.000 0.818 17 A HN 0.171 nan 8.150 nan 0.000 0.443 18 I N -0.205 120.374 120.570 0.015 0.000 2.163 18 I HA -0.281 3.891 4.170 0.005 0.000 0.243 18 I C 2.367 178.489 176.117 0.009 0.000 1.085 18 I CA 1.232 62.542 61.300 0.016 0.000 1.347 18 I CB -0.340 37.681 38.000 0.035 0.000 1.044 18 I HN 0.308 nan 8.210 nan 0.000 0.408 19 L N -0.223 121.016 121.223 0.027 0.000 2.079 19 L HA -0.239 4.103 4.340 0.005 0.000 0.210 19 L C 2.566 179.432 176.870 -0.006 0.000 1.081 19 L CA 0.948 55.800 54.840 0.020 0.000 0.752 19 L CB -0.540 41.552 42.059 0.054 0.000 0.896 19 L HN 0.305 nan 8.230 nan 0.000 0.433 20 L N -0.653 120.569 121.223 -0.002 0.000 2.027 20 L HA -0.188 4.154 4.340 0.005 0.000 0.206 20 L C 2.778 179.637 176.870 -0.018 0.000 1.074 20 L CA 1.977 56.813 54.840 -0.007 0.000 0.745 20 L CB -0.608 41.450 42.059 -0.002 0.000 0.898 20 L HN 0.169 nan 8.230 nan 0.000 0.433 21 S N -0.660 115.029 115.700 -0.018 0.000 2.359 21 S HA -0.304 4.169 4.470 0.005 0.000 0.224 21 S C 2.236 176.810 174.600 -0.042 0.000 1.035 21 S CA 1.883 60.069 58.200 -0.024 0.000 1.018 21 S CB -0.405 62.785 63.200 -0.018 0.000 0.876 21 S HN 0.542 nan 8.310 nan 0.000 0.448 22 K N 0.507 120.870 120.400 -0.061 0.000 2.063 22 K HA -0.068 4.255 4.320 0.005 0.000 0.208 22 K C 2.164 178.703 176.600 -0.101 0.000 1.048 22 K CA 1.354 57.576 56.287 -0.109 0.000 0.928 22 K CB -0.581 31.809 32.500 -0.184 0.000 0.713 22 K HN 0.408 nan 8.250 nan 0.000 0.442 23 A N 1.358 124.133 122.820 -0.074 0.000 1.873 23 A HA -0.147 4.176 4.320 0.005 0.000 0.215 23 A C 1.927 179.487 177.584 -0.040 0.000 1.186 23 A CA 1.633 53.638 52.037 -0.054 0.000 0.616 23 A CB -0.384 18.596 19.000 -0.032 0.000 0.823 23 A HN 0.327 nan 8.150 nan 0.000 0.442 24 K N -0.113 120.267 120.400 -0.033 0.000 2.063 24 K HA -0.151 4.172 4.320 0.005 0.000 0.208 24 K C 1.617 178.200 176.600 -0.028 0.000 1.048 24 K CA 1.777 58.049 56.287 -0.025 0.000 0.928 24 K CB -0.155 32.333 32.500 -0.020 0.000 0.713 24 K HN 0.424 nan 8.250 nan 0.000 0.442 25 K N 0.501 120.879 120.400 -0.037 0.000 2.444 25 K HA -0.041 4.282 4.320 0.005 0.000 0.193 25 K C -0.170 176.403 176.600 -0.044 0.000 1.024 25 K CA 0.277 56.541 56.287 -0.038 0.000 1.077 25 K CB 0.223 32.699 32.500 -0.040 0.000 0.833 25 K HN 0.049 nan 8.250 nan 0.000 0.517 26 D N 0.908 121.277 120.400 -0.051 0.000 2.708 26 D HA -0.163 4.480 4.640 0.005 0.000 0.236 26 D C -1.149 175.110 176.300 -0.068 0.000 1.146 26 D CA 0.415 54.383 54.000 -0.054 0.000 0.662 26 D CB -0.647 40.132 40.800 -0.035 0.000 1.059 26 D HN -0.060 nan 8.370 nan 0.000 0.428 27 L N 0.321 121.484 121.223 -0.099 0.000 2.399 27 L HA 0.574 4.917 4.340 0.005 0.000 0.265 27 L C 1.060 177.820 176.870 -0.183 0.000 1.089 27 L CA -0.566 54.202 54.840 -0.119 0.000 0.802 27 L CB 1.421 43.405 42.059 -0.125 0.000 1.180 27 L HN 0.262 nan 8.230 nan 0.000 0.454 28 S N 0.025 115.634 115.700 -0.153 0.000 2.651 28 S HA 0.460 4.933 4.470 0.005 0.000 0.291 28 S C 1.036 175.516 174.600 -0.200 0.000 1.141 28 S CA -0.502 57.598 58.200 -0.167 0.000 1.027 28 S CB 0.560 63.737 63.200 -0.038 0.000 1.043 28 S HN 0.371 nan 8.310 nan 0.000 0.530 29 F N 0.908 120.863 119.950 0.008 0.000 2.171 29 F HA -0.014 4.516 4.527 0.005 0.000 0.300 29 F C 2.847 178.653 175.800 0.011 0.000 1.090 29 F CA 1.357 59.362 58.000 0.007 0.000 1.293 29 F CB -0.694 38.309 39.000 0.006 0.000 1.013 29 F HN 0.789 nan 8.300 nan 0.000 0.486 30 A N 0.145 123.067 122.820 0.171 0.000 1.883 30 A HA -0.246 4.077 4.320 0.005 0.000 0.217 30 A C 2.068 179.691 177.584 0.064 0.000 1.186 30 A CA 2.085 54.183 52.037 0.101 0.000 0.624 30 A CB -0.801 18.243 19.000 0.073 0.000 0.822 30 A HN 0.435 nan 8.150 nan 0.000 0.444 31 E N -0.535 119.685 120.200 0.034 0.000 2.072 31 E HA -0.111 4.242 4.350 0.005 0.000 0.191 31 E C 1.899 178.510 176.600 0.018 0.000 0.985 31 E CA 1.118 57.526 56.400 0.013 0.000 0.801 31 E CB -0.263 29.430 29.700 -0.013 0.000 0.750 31 E HN 0.694 nan 8.360 nan 0.000 0.452 32 I N 1.037 121.617 120.570 0.018 0.000 2.226 32 I HA -0.272 3.901 4.170 0.005 0.000 0.245 32 I C 2.389 178.542 176.117 0.060 0.000 1.100 32 I CA 1.096 62.415 61.300 0.031 0.000 1.374 32 I CB -0.195 37.823 38.000 0.030 0.000 1.057 32 I HN 0.087 nan 8.210 nan 0.000 0.413 33 A N -0.456 122.415 122.820 0.085 0.000 2.119 33 A HA -0.149 4.174 4.320 0.005 0.000 0.217 33 A C 0.930 178.550 177.584 0.060 0.000 1.153 33 A CA 0.356 52.444 52.037 0.086 0.000 0.692 33 A CB -0.674 18.388 19.000 0.103 0.000 0.799 33 A HN 0.418 nan 8.150 nan 0.000 0.458 34 D N -1.130 119.298 120.400 0.047 0.000 2.487 34 D HA 0.352 4.995 4.640 0.005 0.000 0.243 34 D C 1.281 177.598 176.300 0.029 0.000 1.154 34 D CA 1.653 55.673 54.000 0.033 0.000 0.876 34 D CB 0.107 40.922 40.800 0.025 0.000 1.161 34 D HN 0.496 nan 8.370 nan 0.000 0.478 35 G N 2.454 111.269 108.800 0.024 0.000 2.175 35 G HA2 -0.334 3.629 3.960 0.005 0.000 0.244 35 G HA3 -0.334 3.629 3.960 0.005 0.000 0.244 35 G C 1.096 176.010 174.900 0.023 0.000 0.982 35 G CA 0.765 45.877 45.100 0.020 0.000 0.641 35 G HN 0.761 nan 8.290 nan 0.000 0.527 36 T N -1.753 112.821 114.554 0.033 0.000 3.081 36 T HA 0.404 4.757 4.350 0.005 0.000 0.255 36 T C 2.492 177.208 174.700 0.027 0.000 1.113 36 T CA 1.602 63.725 62.100 0.039 0.000 1.082 36 T CB 0.112 69.019 68.868 0.065 0.000 0.939 36 T HN 2.185 nan 8.240 nan 0.000 0.506 37 G N 1.162 109.972 108.800 0.018 0.000 2.166 37 G HA2 -0.214 3.748 3.960 0.005 0.000 0.260 37 G HA3 -0.214 3.748 3.960 0.005 0.000 0.260 37 G C -0.128 174.767 174.900 -0.009 0.000 0.986 37 G CA 0.543 45.644 45.100 0.001 0.000 0.683 37 G HN 0.646 nan 8.290 nan 0.000 0.527 38 L N -0.345 120.888 121.223 0.017 0.000 2.354 38 L HA 0.807 5.150 4.340 0.005 0.000 0.264 38 L C 0.843 177.748 176.870 0.058 0.000 1.008 38 L CA -0.875 53.976 54.840 0.018 0.000 0.819 38 L CB 1.983 44.091 42.059 0.082 0.000 1.339 38 L HN 0.245 nan 8.230 nan 0.000 0.420 39 A N 0.850 123.703 122.820 0.056 0.000 2.483 39 A HA 0.062 4.385 4.320 0.005 0.000 0.238 39 A C 1.129 178.777 177.584 0.106 0.000 1.070 39 A CA 0.030 52.106 52.037 0.066 0.000 0.770 39 A CB 0.303 19.330 19.000 0.045 0.000 1.008 39 A HN 0.965 nan 8.150 nan 0.000 0.497 40 E N 1.714 121.957 120.200 0.072 0.000 2.130 40 E HA -0.235 4.118 4.350 0.005 0.000 0.196 40 E C 1.987 178.612 176.600 0.042 0.000 0.998 40 E CA 1.535 57.978 56.400 0.072 0.000 0.806 40 E CB -0.143 29.594 29.700 0.062 0.000 0.738 40 E HN 0.814 nan 8.360 nan 0.000 0.459 41 A N 0.343 123.181 122.820 0.030 0.000 1.933 41 A HA -0.164 4.158 4.320 0.005 0.000 0.218 41 A C 1.943 179.532 177.584 0.009 0.000 1.175 41 A CA 1.196 53.227 52.037 -0.010 0.000 0.628 41 A CB -0.745 18.248 19.000 -0.011 0.000 0.814 41 A HN 0.486 nan 8.150 nan 0.000 0.444 42 F N 0.478 120.406 119.950 -0.037 0.000 2.128 42 F HA -0.100 4.430 4.527 0.005 0.000 0.295 42 F C 2.259 178.050 175.800 -0.015 0.000 1.100 42 F CA 1.844 59.831 58.000 -0.021 0.000 1.260 42 F CB -0.223 38.769 39.000 -0.014 0.000 1.009 42 F HN 0.021 nan 8.300 nan 0.000 0.476 43 V N -0.115 119.873 119.914 0.123 0.000 2.343 43 V HA -0.321 3.802 4.120 0.005 0.000 0.247 43 V C 2.309 178.378 176.094 -0.042 0.000 1.051 43 V CA 2.406 64.737 62.300 0.051 0.000 1.036 43 V CB -1.243 30.657 31.823 0.128 0.000 0.654 43 V HN 0.421 nan 8.190 nan 0.000 0.451 44 T N 0.537 115.056 114.554 -0.060 0.000 2.684 44 T HA -0.202 4.150 4.350 0.005 0.000 0.267 44 T C 2.099 176.672 174.700 -0.212 0.000 1.036 44 T CA 1.729 63.724 62.100 -0.174 0.000 1.148 44 T CB -0.517 68.107 68.868 -0.406 0.000 0.863 44 T HN 0.582 nan 8.240 nan 0.000 0.436 45 A N 1.585 124.263 122.820 -0.236 0.000 1.908 45 A HA 0.035 4.358 4.320 0.005 0.000 0.218 45 A C 2.668 180.105 177.584 -0.246 0.000 1.181 45 A CA 2.089 53.979 52.037 -0.246 0.000 0.627 45 A CB -1.225 17.608 19.000 -0.278 0.000 0.818 45 A HN 0.531 nan 8.150 nan 0.000 0.445 46 A N -0.158 122.474 122.820 -0.313 0.000 1.883 46 A HA -0.100 4.222 4.320 0.005 0.000 0.217 46 A C 2.174 179.696 177.584 -0.103 0.000 1.186 46 A CA 1.595 53.493 52.037 -0.233 0.000 0.624 46 A CB -0.718 18.142 19.000 -0.232 0.000 0.822 46 A HN 0.499 nan 8.150 nan 0.000 0.444 47 L N -0.729 120.462 121.223 -0.053 0.000 2.043 47 L HA -0.174 4.169 4.340 0.005 0.000 0.212 47 L C 1.867 178.738 176.870 0.001 0.000 1.075 47 L CA 1.062 55.911 54.840 0.015 0.000 0.752 47 L CB -0.550 41.574 42.059 0.108 0.000 0.891 47 L HN 0.365 nan 8.230 nan 0.000 0.432 48 L N -0.247 120.953 121.223 -0.039 0.000 2.627 48 L HA 0.179 4.521 4.340 0.005 0.000 0.232 48 L C 1.306 178.143 176.870 -0.054 0.000 1.150 48 L CA 0.413 55.228 54.840 -0.042 0.000 0.917 48 L CB -0.501 41.511 42.059 -0.078 0.000 1.104 48 L HN 0.490 nan 8.230 nan 0.000 0.445 49 G N -0.076 108.688 108.800 -0.060 0.000 2.143 49 G HA2 -0.240 3.723 3.960 0.005 0.000 0.249 49 G HA3 -0.240 3.723 3.960 0.005 0.000 0.249 49 G C 0.732 175.588 174.900 -0.073 0.000 0.981 49 G CA 0.026 45.093 45.100 -0.056 0.000 0.665 49 G HN 0.381 nan 8.290 nan 0.000 0.528 50 Q N -0.852 118.883 119.800 -0.109 0.000 2.217 50 Q HA 0.261 4.603 4.340 0.005 0.000 0.217 50 Q C 0.788 176.697 176.000 -0.152 0.000 0.844 50 Q CA 0.678 56.413 55.803 -0.115 0.000 0.957 50 Q CB 0.849 29.519 28.738 -0.113 0.000 1.127 50 Q HN 0.662 nan 8.270 nan 0.000 0.503 51 Q N -0.600 119.074 119.800 -0.209 0.000 2.511 51 Q HA 0.703 5.046 4.340 0.005 0.000 0.289 51 Q C -1.361 174.540 176.000 -0.166 0.000 1.021 51 Q CA -0.621 55.018 55.803 -0.274 0.000 0.785 51 Q CB 2.074 30.342 28.738 -0.783 0.000 1.472 51 Q HN 0.057 nan 8.270 nan 0.000 0.411 52 A N 1.408 124.200 122.820 -0.047 0.000 2.305 52 A HA 0.732 5.055 4.320 0.005 0.000 0.322 52 A C -0.591 177.061 177.584 0.113 0.000 1.187 52 A CA -0.504 51.551 52.037 0.030 0.000 0.825 52 A CB 0.451 19.488 19.000 0.062 0.000 1.164 52 A HN 0.548 nan 8.150 nan 0.000 0.498 53 L N 3.237 124.513 121.223 0.088 0.000 2.312 53 L HA 0.367 4.709 4.340 0.005 0.000 0.281 53 L C -2.041 174.893 176.870 0.106 0.000 1.070 53 L CA -1.944 52.980 54.840 0.140 0.000 0.805 53 L CB 1.284 43.400 42.059 0.094 0.000 1.174 53 L HN 0.468 nan 8.230 nan 0.000 0.434 54 P HA 0.013 nan 4.420 nan 0.000 0.269 54 P C 0.229 177.558 177.300 0.048 0.000 1.217 54 P CA -0.130 63.008 63.100 0.063 0.000 0.783 54 P CB 0.750 32.478 31.700 0.046 0.000 0.898 55 A N 2.069 124.909 122.820 0.034 0.000 1.892 55 A HA -0.246 4.077 4.320 0.005 0.000 0.218 55 A C 1.762 179.362 177.584 0.026 0.000 1.188 55 A CA 2.122 54.175 52.037 0.027 0.000 0.631 55 A CB -1.360 17.652 19.000 0.019 0.000 0.822 55 A HN 0.508 nan 8.150 nan 0.000 0.447 56 D N -0.097 120.317 120.400 0.024 0.000 2.117 56 D HA -0.062 4.580 4.640 0.005 0.000 0.197 56 D C 2.238 178.554 176.300 0.028 0.000 0.987 56 D CA 1.616 55.629 54.000 0.022 0.000 0.829 56 D CB -0.483 40.327 40.800 0.017 0.000 0.961 56 D HN 0.444 nan 8.370 nan 0.000 0.460 57 A N 1.010 123.853 122.820 0.038 0.000 1.898 57 A HA 0.001 4.323 4.320 0.005 0.000 0.216 57 A C 2.323 179.935 177.584 0.047 0.000 1.181 57 A CA 2.062 54.129 52.037 0.049 0.000 0.620 57 A CB -0.705 18.339 19.000 0.073 0.000 0.819 57 A HN 0.224 nan 8.150 nan 0.000 0.442 58 A N -0.089 122.758 122.820 0.045 0.000 1.908 58 A HA -0.213 4.110 4.320 0.005 0.000 0.218 58 A C 2.270 179.870 177.584 0.027 0.000 1.181 58 A CA 1.705 53.764 52.037 0.036 0.000 0.627 58 A CB -0.487 18.533 19.000 0.032 0.000 0.818 58 A HN 0.550 nan 8.150 nan 0.000 0.445 59 R N -1.451 119.064 120.500 0.024 0.000 2.075 59 R HA -0.056 4.287 4.340 0.005 0.000 0.232 59 R C 2.135 178.445 176.300 0.018 0.000 1.126 59 R CA 1.267 57.377 56.100 0.018 0.000 0.963 59 R CB -0.505 29.804 30.300 0.015 0.000 0.858 59 R HN 0.485 nan 8.270 nan 0.000 0.435 60 L N 0.905 122.140 121.223 0.021 0.000 1.994 60 L HA -0.171 4.172 4.340 0.005 0.000 0.208 60 L C 2.365 179.247 176.870 0.020 0.000 1.071 60 L CA 1.683 56.535 54.840 0.020 0.000 0.745 60 L CB -0.511 41.562 42.059 0.024 0.000 0.892 60 L HN 0.084 nan 8.230 nan 0.000 0.431 61 V N -2.520 117.411 119.914 0.027 0.000 2.515 61 V HA -0.023 4.100 4.120 0.005 0.000 0.250 61 V C 2.322 178.426 176.094 0.017 0.000 1.058 61 V CA 1.587 63.903 62.300 0.026 0.000 1.064 61 V CB -1.938 29.909 31.823 0.039 0.000 0.675 61 V HN 0.436 nan 8.190 nan 0.000 0.461 62 G N 0.051 108.861 108.800 0.017 0.000 2.442 62 G HA2 -0.153 3.810 3.960 0.005 0.000 0.219 62 G HA3 -0.153 3.810 3.960 0.005 0.000 0.219 62 G C 1.708 176.613 174.900 0.007 0.000 1.141 62 G CA 1.275 46.382 45.100 0.012 0.000 0.763 62 G HN 0.908 nan 8.290 nan 0.000 0.554 63 A N 0.840 123.664 122.820 0.008 0.000 1.897 63 A HA 0.071 4.394 4.320 0.005 0.000 0.215 63 A C 2.288 179.873 177.584 0.001 0.000 1.181 63 A CA 1.778 53.817 52.037 0.004 0.000 0.620 63 A CB -0.314 18.689 19.000 0.005 0.000 0.821 63 A HN 0.354 nan 8.150 nan 0.000 0.443 64 K N -0.606 119.794 120.400 0.001 0.000 2.152 64 K HA -0.041 4.282 4.320 0.005 0.000 0.206 64 K C 1.142 177.736 176.600 -0.011 0.000 1.048 64 K CA 1.288 57.572 56.287 -0.005 0.000 0.933 64 K CB -0.255 32.242 32.500 -0.004 0.000 0.721 64 K HN 0.442 nan 8.250 nan 0.000 0.447 65 L N 0.434 121.652 121.223 -0.008 0.000 2.728 65 L HA 0.069 4.411 4.340 0.005 0.000 0.238 65 L C -0.627 176.238 176.870 -0.008 0.000 1.143 65 L CA -0.174 54.658 54.840 -0.012 0.000 0.937 65 L CB 0.251 42.305 42.059 -0.009 0.000 1.225 65 L HN 0.121 nan 8.230 nan 0.000 0.507 66 D N 0.992 121.389 120.400 -0.005 0.000 2.723 66 D HA -0.169 4.473 4.640 0.005 0.000 0.236 66 D C -0.135 176.164 176.300 -0.001 0.000 1.138 66 D CA 0.891 54.889 54.000 -0.003 0.000 0.676 66 D CB -1.220 39.577 40.800 -0.006 0.000 1.069 66 D HN 0.221 nan 8.370 nan 0.000 0.430 67 L N 0.548 121.772 121.223 0.001 0.000 2.399 67 L HA 0.278 4.620 4.340 0.005 0.000 0.266 67 L C 1.300 178.172 176.870 0.003 0.000 1.114 67 L CA -0.842 54.000 54.840 0.003 0.000 0.804 67 L CB 0.667 42.729 42.059 0.006 0.000 1.146 67 L HN -0.006 nan 8.230 nan 0.000 0.451 68 D N 0.287 120.689 120.400 0.003 0.000 2.398 68 D HA 0.008 4.651 4.640 0.005 0.000 0.247 68 D C 0.627 176.929 176.300 0.004 0.000 1.227 68 D CA -0.413 53.589 54.000 0.003 0.000 0.980 68 D CB 0.707 41.508 40.800 0.002 0.000 1.106 68 D HN 0.320 nan 8.370 nan 0.000 0.493 69 E N -0.301 119.902 120.200 0.004 0.000 2.106 69 E HA -0.127 4.226 4.350 0.005 0.000 0.192 69 E C 1.357 177.961 176.600 0.005 0.000 0.984 69 E CA 0.937 57.340 56.400 0.005 0.000 0.806 69 E CB -0.275 29.428 29.700 0.004 0.000 0.750 69 E HN 0.493 nan 8.360 nan 0.000 0.458 70 D N 0.132 120.535 120.400 0.004 0.000 2.144 70 D HA -0.076 4.567 4.640 0.005 0.000 0.199 70 D C 2.009 178.312 176.300 0.005 0.000 0.984 70 D CA 0.962 54.965 54.000 0.004 0.000 0.834 70 D CB -0.187 40.615 40.800 0.003 0.000 0.955 70 D HN -0.012 nan 8.370 nan 0.000 0.465 71 S N 0.078 115.781 115.700 0.005 0.000 2.356 71 S HA -0.076 4.396 4.470 0.005 0.000 0.223 71 S C 2.182 176.787 174.600 0.008 0.000 1.032 71 S CA 0.479 58.682 58.200 0.006 0.000 1.005 71 S CB -0.164 63.040 63.200 0.006 0.000 0.867 71 S HN 0.259 nan 8.310 nan 0.000 0.449 72 I N 1.067 121.643 120.570 0.009 0.000 2.208 72 I HA -0.199 3.974 4.170 0.005 0.000 0.245 72 I C 2.290 178.415 176.117 0.012 0.000 1.097 72 I CA 0.824 62.131 61.300 0.012 0.000 1.363 72 I CB -0.292 37.715 38.000 0.011 0.000 1.051 72 I HN 0.222 nan 8.210 nan 0.000 0.413 73 L N 0.533 121.762 121.223 0.010 0.000 2.046 73 L HA -0.180 4.162 4.340 0.005 0.000 0.208 73 L C 2.294 179.170 176.870 0.009 0.000 1.077 73 L CA 1.795 56.641 54.840 0.010 0.000 0.747 73 L CB -0.416 41.647 42.059 0.007 0.000 0.896 73 L HN 0.130 nan 8.230 nan 0.000 0.432 74 L N -1.264 119.963 121.223 0.007 0.000 2.083 74 L HA -0.240 4.103 4.340 0.005 0.000 0.209 74 L C 2.427 179.300 176.870 0.004 0.000 1.083 74 L CA 1.080 55.923 54.840 0.005 0.000 0.752 74 L CB -0.468 41.592 42.059 0.003 0.000 0.899 74 L HN 0.304 nan 8.230 nan 0.000 0.433 75 L N -0.765 120.462 121.223 0.007 0.000 2.265 75 L HA -0.226 4.117 4.340 0.005 0.000 0.215 75 L C 2.345 179.223 176.870 0.013 0.000 1.117 75 L CA 1.050 55.894 54.840 0.006 0.000 0.782 75 L CB -0.340 41.726 42.059 0.012 0.000 0.914 75 L HN 0.386 nan 8.230 nan 0.000 0.441 76 Q N -0.930 118.880 119.800 0.018 0.000 2.432 76 Q HA 0.074 4.416 4.340 0.005 0.000 0.205 76 Q C 0.520 176.533 176.000 0.022 0.000 0.945 76 Q CA 0.204 56.022 55.803 0.025 0.000 0.924 76 Q CB 0.174 28.927 28.738 0.024 0.000 1.016 76 Q HN 0.478 nan 8.270 nan 0.000 0.503 77 M N 1.151 120.758 119.600 0.013 0.000 2.242 77 M HA 0.124 4.607 4.480 0.005 0.000 0.344 77 M C -0.131 176.174 176.300 0.009 0.000 1.140 77 M CA -0.387 54.919 55.300 0.010 0.000 1.160 77 M CB 0.786 33.389 32.600 0.005 0.000 1.491 77 M HN -0.014 nan 8.290 nan 0.000 0.459 78 I N 4.987 125.563 120.570 0.011 0.000 2.505 78 I HA 0.141 4.313 4.170 0.005 0.000 0.287 78 I C -1.852 174.264 176.117 -0.001 0.000 1.104 78 I CA -2.305 59.001 61.300 0.011 0.000 1.387 78 I CB -0.640 37.369 38.000 0.014 0.000 1.404 78 I HN 0.316 nan 8.210 nan 0.000 0.528 79 P HA 0.105 nan 4.420 nan 0.000 0.276 79 P C -0.428 176.863 177.300 -0.015 0.000 1.252 79 P CA -0.720 62.370 63.100 -0.017 0.000 0.802 79 P CB 1.349 33.030 31.700 -0.032 0.000 1.035 80 L N 2.932 124.146 121.223 -0.016 0.000 2.334 80 L HA 0.228 4.571 4.340 0.005 0.000 0.286 80 L C 0.515 177.372 176.870 -0.021 0.000 1.108 80 L CA -0.176 54.654 54.840 -0.015 0.000 0.875 80 L CB -0.981 41.070 42.059 -0.013 0.000 1.246 80 L HN 0.390 nan 8.230 nan 0.000 0.439 81 R N 3.124 123.610 120.500 -0.025 0.000 2.641 81 R HA 0.573 4.915 4.340 0.005 0.000 0.269 81 R C 0.125 176.407 176.300 -0.030 0.000 1.074 81 R CA 0.222 56.302 56.100 -0.032 0.000 1.133 81 R CB 0.767 31.046 30.300 -0.036 0.000 1.029 81 R HN 0.861 nan 8.270 nan 0.000 0.488 82 G N 0.409 109.188 108.800 -0.035 0.000 2.486 82 G HA2 -0.109 3.854 3.960 0.005 0.000 0.220 82 G HA3 -0.109 3.854 3.960 0.005 0.000 0.220 82 G C 0.168 175.050 174.900 -0.030 0.000 1.313 82 G CA -0.437 44.645 45.100 -0.031 0.000 1.187 82 G HN 0.844 nan 8.290 nan 0.000 0.599 83 C N 1.227 120.507 119.300 -0.033 0.000 2.594 83 C HA 0.582 5.044 4.460 0.005 0.000 0.265 83 C C 1.275 176.252 174.990 -0.021 0.000 1.351 83 C CA -0.415 58.584 59.018 -0.031 0.000 1.744 83 C CB -1.200 26.515 27.740 -0.042 0.000 1.890 83 C HN 0.574 nan 8.230 nan 0.000 0.551 84 I N 2.578 123.136 120.570 -0.020 0.000 2.395 84 I HA 0.190 4.363 4.170 0.005 0.000 0.289 84 I C 1.313 177.419 176.117 -0.017 0.000 1.023 84 I CA 0.188 61.478 61.300 -0.017 0.000 1.350 84 I CB 0.940 38.927 38.000 -0.022 0.000 1.409 84 I HN 0.142 nan 8.210 nan 0.000 0.507 85 D N 3.679 124.071 120.400 -0.014 0.000 2.092 85 D HA -0.228 4.415 4.640 0.005 0.000 0.193 85 D C 0.584 176.874 176.300 -0.016 0.000 0.994 85 D CA 1.712 55.705 54.000 -0.013 0.000 0.828 85 D CB 0.251 41.046 40.800 -0.009 0.000 0.963 85 D HN 0.564 nan 8.370 nan 0.000 0.450 86 D N -1.596 118.791 120.400 -0.023 0.000 2.846 86 D HA 0.240 4.883 4.640 0.005 0.000 0.279 86 D C 0.029 176.306 176.300 -0.039 0.000 1.222 86 D CA -0.290 53.695 54.000 -0.025 0.000 0.769 86 D CB -0.128 40.660 40.800 -0.021 0.000 1.299 86 D HN 0.179 nan 8.370 nan 0.000 0.537 87 R N -0.206 120.270 120.500 -0.041 0.000 2.299 87 R HA -0.204 4.139 4.340 0.005 0.000 0.153 87 R C 0.020 176.247 176.300 -0.121 0.000 0.885 87 R CA 1.373 57.441 56.100 -0.053 0.000 1.883 87 R CB -1.340 28.939 30.300 -0.034 0.000 0.864 87 R HN 0.301 nan 8.270 nan 0.000 0.666 88 I N 2.850 123.323 120.570 -0.162 0.000 2.378 88 I HA 0.339 4.512 4.170 0.005 0.000 0.291 88 I C -2.095 173.932 176.117 -0.151 0.000 0.992 88 I CA -3.142 57.965 61.300 -0.322 0.000 1.154 88 I CB 0.842 38.661 38.000 -0.300 0.000 1.315 88 I HN -0.063 nan 8.210 nan 0.000 0.448 89 P HA 0.174 nan 4.420 nan 0.000 0.268 89 P C 0.879 178.230 177.300 0.085 0.000 1.205 89 P CA -0.046 63.071 63.100 0.028 0.000 0.771 89 P CB 0.529 32.284 31.700 0.091 0.000 0.858 90 T N -2.268 112.312 114.554 0.043 0.000 3.044 90 T HA 0.015 4.368 4.350 0.005 0.000 0.255 90 T C 0.495 175.215 174.700 0.033 0.000 1.073 90 T CA 0.170 62.279 62.100 0.014 0.000 1.125 90 T CB -0.572 68.291 68.868 -0.008 0.000 0.908 90 T HN 0.315 nan 8.240 nan 0.000 0.480 91 D N 2.948 123.389 120.400 0.068 0.000 2.383 91 D HA 0.228 4.871 4.640 0.005 0.000 0.252 91 D C -1.561 174.813 176.300 0.124 0.000 1.166 91 D CA -2.072 51.974 54.000 0.077 0.000 0.879 91 D CB 1.444 42.292 40.800 0.078 0.000 1.164 91 D HN -0.023 nan 8.370 nan 0.000 0.462 92 P HA -0.165 nan 4.420 nan 0.000 0.216 92 P C 1.127 178.515 177.300 0.146 0.000 1.153 92 P CA 1.406 64.575 63.100 0.114 0.000 0.858 92 P CB 0.109 31.843 31.700 0.056 0.000 0.789 93 T N -0.865 113.765 114.554 0.125 0.000 2.684 93 T HA -0.169 4.183 4.350 0.005 0.000 0.267 93 T C 1.805 176.653 174.700 0.246 0.000 1.036 93 T CA 1.617 63.807 62.100 0.150 0.000 1.148 93 T CB -0.804 68.151 68.868 0.144 0.000 0.863 93 T HN 0.119 nan 8.240 nan 0.000 0.436 94 M N -0.453 119.295 119.600 0.245 0.000 2.200 94 M HA 0.013 4.495 4.480 0.005 0.000 0.265 94 M C 2.190 178.666 176.300 0.293 0.000 1.066 94 M CA 1.334 56.813 55.300 0.299 0.000 1.127 94 M CB -0.435 32.269 32.600 0.173 0.000 1.379 94 M HN 0.218 nan 8.290 nan 0.000 0.420 95 Y N 1.428 121.811 120.300 0.138 0.000 2.207 95 Y HA -0.226 4.323 4.550 -0.002 0.000 0.287 95 Y C 2.361 178.340 175.900 0.132 0.000 1.156 95 Y CA 1.608 59.788 58.100 0.133 0.000 1.182 95 Y CB -0.052 38.452 38.460 0.073 0.000 0.979 95 Y HN 0.045 nan 8.280 nan 0.000 0.521 96 R N -0.256 120.266 120.500 0.036 0.000 2.105 96 R HA -0.194 4.149 4.340 0.005 0.000 0.239 96 R C 2.088 178.200 176.300 -0.312 0.000 1.135 96 R CA 1.640 57.642 56.100 -0.165 0.000 0.967 96 R CB -1.522 28.601 30.300 -0.295 0.000 0.861 96 R HN 0.449 nan 8.270 nan 0.000 0.442 97 F N -0.790 119.149 119.950 -0.018 0.000 2.186 97 F HA -0.183 4.345 4.527 0.002 0.000 0.299 97 F C 2.371 178.132 175.800 -0.065 0.000 1.090 97 F CA 1.024 59.011 58.000 -0.022 0.000 1.307 97 F CB -0.681 38.323 39.000 0.007 0.000 1.019 97 F HN 0.006 nan 8.300 nan 0.000 0.489 98 Y N 1.128 121.366 120.300 -0.104 0.000 2.181 98 Y HA -0.243 4.311 4.550 0.007 0.000 0.288 98 Y C 2.449 178.158 175.900 -0.320 0.000 1.146 98 Y CA 1.969 59.920 58.100 -0.248 0.000 1.164 98 Y CB -0.529 37.689 38.460 -0.403 0.000 0.982 98 Y HN 0.175 nan 8.280 nan 0.000 0.515 99 E N -0.182 119.750 120.200 -0.447 0.000 2.077 99 E HA -0.238 4.115 4.350 0.005 0.000 0.193 99 E C 2.130 178.614 176.600 -0.193 0.000 0.989 99 E CA 1.533 57.741 56.400 -0.319 0.000 0.800 99 E CB -0.225 29.399 29.700 -0.126 0.000 0.746 99 E HN 0.560 nan 8.360 nan 0.000 0.452 100 M N 0.406 119.938 119.600 -0.114 0.000 2.108 100 M HA -0.250 4.233 4.480 0.005 0.000 0.257 100 M C 2.269 178.575 176.300 0.010 0.000 1.071 100 M CA 1.513 56.825 55.300 0.021 0.000 1.093 100 M CB -0.313 32.315 32.600 0.047 0.000 1.345 100 M HN 0.235 nan 8.290 nan 0.000 0.403 101 L N -0.808 120.343 121.223 -0.120 0.000 2.056 101 L HA -0.187 4.156 4.340 0.005 0.000 0.207 101 L C 2.709 179.436 176.870 -0.238 0.000 1.078 101 L CA 0.962 55.703 54.840 -0.166 0.000 0.749 101 L CB -0.849 41.075 42.059 -0.225 0.000 0.901 101 L HN 0.372 nan 8.230 nan 0.000 0.433 102 Q N -0.232 119.342 119.800 -0.376 0.000 2.167 102 Q HA -0.121 4.222 4.340 0.005 0.000 0.202 102 Q C 2.316 178.202 176.000 -0.191 0.000 0.970 102 Q CA 1.287 56.916 55.803 -0.290 0.000 0.855 102 Q CB -0.040 28.521 28.738 -0.295 0.000 0.911 102 Q HN 0.422 nan 8.270 nan 0.000 0.438 103 V N -1.260 118.535 119.914 -0.198 0.000 2.500 103 V HA -0.138 3.985 4.120 0.005 0.000 0.243 103 V C 1.122 176.965 176.094 -0.418 0.000 1.039 103 V CA 1.288 63.398 62.300 -0.317 0.000 1.053 103 V CB -0.323 31.268 31.823 -0.387 0.000 0.695 103 V HN 0.259 nan 8.190 nan 0.000 0.463 104 Y N 0.320 120.578 120.300 -0.071 0.000 2.531 104 Y HA 0.388 4.941 4.550 0.005 0.000 0.249 104 Y C 2.178 178.045 175.900 -0.055 0.000 1.168 104 Y CA 0.284 58.353 58.100 -0.051 0.000 1.226 104 Y CB 0.192 38.628 38.460 -0.040 0.000 1.177 104 Y HN 0.205 nan 8.280 nan 0.000 0.527 105 G N 0.453 109.270 108.800 0.029 0.000 2.446 105 G HA2 -0.327 3.636 3.960 0.005 0.000 0.217 105 G HA3 -0.327 3.636 3.960 0.005 0.000 0.217 105 G C 1.799 176.701 174.900 0.003 0.000 1.168 105 G CA 1.920 47.019 45.100 -0.002 0.000 0.771 105 G HN 0.421 nan 8.290 nan 0.000 0.551 106 T N -1.944 112.609 114.554 -0.002 0.000 2.904 106 T HA -0.047 4.306 4.350 0.005 0.000 0.267 106 T C 2.304 177.018 174.700 0.023 0.000 1.059 106 T CA 1.888 63.992 62.100 0.007 0.000 1.137 106 T CB -0.538 68.330 68.868 -0.000 0.000 0.879 106 T HN 0.158 nan 8.240 nan 0.000 0.467 107 T N 2.411 116.996 114.554 0.052 0.000 2.777 107 T HA 0.143 4.495 4.350 0.005 0.000 0.266 107 T C 1.893 176.625 174.700 0.053 0.000 1.040 107 T CA 1.019 63.168 62.100 0.082 0.000 1.141 107 T CB -0.508 68.474 68.868 0.189 0.000 0.868 107 T HN 0.273 nan 8.240 nan 0.000 0.444 108 L N 0.863 122.116 121.223 0.050 0.000 2.012 108 L HA -0.163 4.180 4.340 0.005 0.000 0.210 108 L C 2.705 179.536 176.870 -0.065 0.000 1.073 108 L CA 1.544 56.384 54.840 0.000 0.000 0.748 108 L CB -0.500 41.559 42.059 0.000 0.000 0.891 108 L HN 0.234 nan 8.230 nan 0.000 0.431 109 K N 0.282 120.634 120.400 -0.079 0.000 2.009 109 K HA -0.244 4.079 4.320 0.005 0.000 0.210 109 K C 2.132 178.589 176.600 -0.238 0.000 1.049 109 K CA 1.667 57.840 56.287 -0.190 0.000 0.929 109 K CB -0.176 32.283 32.500 -0.068 0.000 0.714 109 K HN 0.274 nan 8.250 nan 0.000 0.440 110 A N 1.257 124.047 122.820 -0.050 0.000 1.902 110 A HA -0.126 4.197 4.320 0.005 0.000 0.217 110 A C 2.165 179.758 177.584 0.014 0.000 1.181 110 A CA 1.465 53.517 52.037 0.025 0.000 0.623 110 A CB -0.594 18.433 19.000 0.046 0.000 0.818 110 A HN 0.357 nan 8.150 nan 0.000 0.443 111 L N -0.744 120.479 121.223 -0.000 0.000 2.109 111 L HA -0.099 4.243 4.340 0.005 0.000 0.207 111 L C 2.486 179.385 176.870 0.049 0.000 1.086 111 L CA 0.634 55.487 54.840 0.022 0.000 0.760 111 L CB -0.524 41.551 42.059 0.027 0.000 0.910 111 L HN 0.228 nan 8.230 nan 0.000 0.437 112 V N -0.448 119.466 119.914 -0.001 0.000 2.295 112 V HA -0.307 3.816 4.120 0.005 0.000 0.246 112 V C 2.583 178.725 176.094 0.081 0.000 1.049 112 V CA 1.725 64.056 62.300 0.052 0.000 1.024 112 V CB -0.743 30.980 31.823 -0.166 0.000 0.648 112 V HN 0.452 nan 8.190 nan 0.000 0.447 113 H N -0.189 118.935 119.070 0.090 0.000 2.353 113 H HA -0.153 4.405 4.556 0.004 0.000 0.300 113 H C 2.316 177.666 175.328 0.037 0.000 1.090 113 H CA 1.883 57.972 56.048 0.069 0.000 1.327 113 H CB -0.235 29.563 29.762 0.060 0.000 1.383 113 H HN 0.584 nan 8.280 nan 0.000 0.508 114 E N 1.183 121.458 120.200 0.125 0.000 2.051 114 E HA -0.143 4.210 4.350 0.005 0.000 0.192 114 E C 1.791 178.368 176.600 -0.039 0.000 0.991 114 E CA 1.170 57.595 56.400 0.042 0.000 0.799 114 E CB 0.191 29.905 29.700 0.023 0.000 0.748 114 E HN 0.356 nan 8.360 nan 0.000 0.449 115 K N -1.229 119.119 120.400 -0.087 0.000 2.243 115 K HA -0.007 4.316 4.320 0.005 0.000 0.201 115 K C 1.416 177.637 176.600 -0.630 0.000 1.051 115 K CA 0.917 56.992 56.287 -0.353 0.000 0.970 115 K CB 0.179 32.399 32.500 -0.467 0.000 0.755 115 K HN 0.150 nan 8.250 nan 0.000 0.465 116 F N -0.737 119.042 119.950 -0.285 0.000 2.537 116 F HA 0.301 4.831 4.527 0.005 0.000 0.275 116 F C 1.134 176.671 175.800 -0.438 0.000 0.947 116 F CA 0.307 57.942 58.000 -0.607 0.000 1.238 116 F CB 0.737 38.995 39.000 -1.235 0.000 1.071 116 F HN 0.077 nan 8.300 nan 0.000 0.749 117 G N -0.150 108.655 108.800 0.007 0.000 2.346 117 G HA2 0.022 3.984 3.960 0.005 0.000 0.294 117 G HA3 0.022 3.984 3.960 0.005 0.000 0.294 117 G C -1.936 173.189 174.900 0.376 0.000 1.294 117 G CA -0.970 44.254 45.100 0.206 0.000 0.962 117 G HN -0.006 nan 8.290 nan 0.000 0.508 118 D N 0.673 121.225 120.400 0.254 0.000 2.417 118 D HA 0.558 5.200 4.640 0.005 0.000 0.250 118 D C 0.856 177.351 176.300 0.326 0.000 1.166 118 D CA 2.347 56.437 54.000 0.150 0.000 0.881 118 D CB 0.544 41.342 40.800 -0.003 0.000 1.164 118 D HN 1.679 nan 8.370 nan 0.000 0.467 119 G N 2.178 111.207 108.800 0.382 0.000 2.373 119 G HA2 0.260 4.223 3.960 0.005 0.000 0.250 119 G HA3 0.260 4.223 3.960 0.005 0.000 0.250 119 G C -1.242 173.842 174.900 0.307 0.000 1.304 119 G CA -0.115 45.155 45.100 0.284 0.000 0.948 119 G HN 0.686 nan 8.290 nan 0.000 0.474 120 I N -1.644 119.042 120.570 0.194 0.000 3.074 120 I HA 0.745 4.918 4.170 0.005 0.000 0.310 120 I C -1.219 174.941 176.117 0.073 0.000 1.153 120 I CA -1.489 59.871 61.300 0.101 0.000 0.993 120 I CB 1.710 39.730 38.000 0.034 0.000 1.237 120 I HN 0.475 nan 8.210 nan 0.000 0.443 121 I N 2.737 123.292 120.570 -0.024 0.000 2.315 121 I HA 0.225 4.398 4.170 0.005 0.000 0.291 121 I C 0.967 177.059 176.117 -0.042 0.000 1.006 121 I CA -0.094 61.167 61.300 -0.064 0.000 1.265 121 I CB 0.910 38.833 38.000 -0.130 0.000 1.387 121 I HN 0.724 nan 8.210 nan 0.000 0.475 122 S N 4.528 120.220 115.700 -0.012 0.000 2.560 122 S HA 0.301 4.774 4.470 0.005 0.000 0.284 122 S C 1.009 175.569 174.600 -0.068 0.000 1.327 122 S CA 0.039 58.227 58.200 -0.019 0.000 1.055 122 S CB 0.762 63.973 63.200 0.019 0.000 0.868 122 S HN 0.742 nan 8.310 nan 0.000 0.506 123 A N 4.963 127.670 122.820 -0.187 0.000 2.348 123 A HA 0.306 4.628 4.320 0.005 0.000 0.224 123 A C 1.259 178.727 177.584 -0.193 0.000 1.227 123 A CA -0.147 51.622 52.037 -0.447 0.000 0.885 123 A CB -0.122 18.631 19.000 -0.412 0.000 0.933 123 A HN 0.764 nan 8.150 nan 0.000 0.506 124 I N -1.021 119.543 120.570 -0.009 0.000 3.366 124 I HA 0.082 4.255 4.170 0.005 0.000 0.267 124 I C 0.376 176.573 176.117 0.132 0.000 1.149 124 I CA 0.510 61.846 61.300 0.060 0.000 1.436 124 I CB -0.933 37.078 38.000 0.019 0.000 1.379 124 I HN 0.260 nan 8.210 nan 0.000 0.460 125 N N 2.154 120.921 118.700 0.112 0.000 2.605 125 N HA 0.112 4.854 4.740 0.005 0.000 0.258 125 N C -1.478 174.146 175.510 0.190 0.000 1.156 125 N CA 0.116 53.231 53.050 0.108 0.000 1.008 125 N CB -0.424 38.097 38.487 0.057 0.000 1.354 125 N HN 0.059 nan 8.380 nan 0.000 0.509 126 F N 1.598 121.547 119.950 -0.002 0.000 2.672 126 F HA 0.437 4.968 4.527 0.007 0.000 0.311 126 F C -1.457 174.349 175.800 0.009 0.000 1.113 126 F CA -0.754 57.245 58.000 -0.001 0.000 0.996 126 F CB 1.205 40.203 39.000 -0.004 0.000 1.286 126 F HN 0.028 nan 8.300 nan 0.000 0.441 127 K N 5.317 125.202 120.400 -0.859 0.000 2.477 127 K HA 0.702 5.024 4.320 0.005 0.000 0.255 127 K C -2.126 173.874 176.600 -1.000 0.000 0.952 127 K CA -1.058 54.828 56.287 -0.669 0.000 0.826 127 K CB 2.775 35.082 32.500 -0.321 0.000 1.331 127 K HN 0.569 nan 8.250 nan 0.000 0.437 128 L N 2.446 123.353 121.223 -0.526 0.000 2.388 128 L HA 0.591 4.934 4.340 0.005 0.000 0.264 128 L C -1.806 174.971 176.870 -0.155 0.000 0.998 128 L CA -0.198 54.447 54.840 -0.325 0.000 0.817 128 L CB 1.958 43.932 42.059 -0.142 0.000 1.338 128 L HN 0.955 nan 8.230 nan 0.000 0.414 129 D N 2.962 123.298 120.400 -0.106 0.000 2.661 129 D HA 0.448 5.091 4.640 0.005 0.000 0.228 129 D C -1.697 174.583 176.300 -0.032 0.000 1.210 129 D CA -0.357 53.607 54.000 -0.060 0.000 0.826 129 D CB 2.761 43.529 40.800 -0.053 0.000 1.542 129 D HN 0.282 nan 8.370 nan 0.000 0.447 130 V N 1.213 121.117 119.914 -0.016 0.000 2.444 130 V HA 0.426 4.549 4.120 0.005 0.000 0.294 130 V C -0.247 175.855 176.094 0.014 0.000 1.022 130 V CA -0.678 61.627 62.300 0.007 0.000 0.850 130 V CB 1.549 33.377 31.823 0.009 0.000 0.992 130 V HN 0.420 nan 8.190 nan 0.000 0.426 131 K N 3.340 123.752 120.400 0.020 0.000 2.316 131 K HA 0.508 4.831 4.320 0.005 0.000 0.251 131 K C -0.680 175.936 176.600 0.026 0.000 0.934 131 K CA -0.886 55.412 56.287 0.019 0.000 0.802 131 K CB 2.955 35.462 32.500 0.012 0.000 1.171 131 K HN 0.655 nan 8.250 nan 0.000 0.426 132 K N 1.755 122.170 120.400 0.025 0.000 2.183 132 K HA 0.398 4.721 4.320 0.005 0.000 0.274 132 K C -0.999 175.613 176.600 0.019 0.000 1.009 132 K CA -0.498 55.805 56.287 0.026 0.000 0.888 132 K CB 0.949 33.465 32.500 0.028 0.000 1.078 132 K HN 0.247 nan 8.250 nan 0.000 0.459 133 V N 3.138 123.063 119.914 0.018 0.000 2.709 133 V HA 0.480 4.603 4.120 0.005 0.000 0.308 133 V C -0.386 175.716 176.094 0.013 0.000 1.062 133 V CA -1.185 61.123 62.300 0.014 0.000 0.901 133 V CB 1.620 33.450 31.823 0.012 0.000 1.003 133 V HN 1.022 nan 8.190 nan 0.000 0.425 134 A N 2.549 125.376 122.820 0.011 0.000 2.511 134 A HA 0.270 4.592 4.320 0.005 0.000 0.242 134 A C 0.135 177.724 177.584 0.009 0.000 1.069 134 A CA 0.148 52.191 52.037 0.010 0.000 0.763 134 A CB 0.012 19.017 19.000 0.009 0.000 1.001 134 A HN 0.843 nan 8.150 nan 0.000 0.498 135 D N 3.571 123.976 120.400 0.009 0.000 2.295 135 D HA 0.221 4.864 4.640 0.005 0.000 0.248 135 D C -1.289 175.015 176.300 0.006 0.000 1.154 135 D CA -1.690 52.314 54.000 0.007 0.000 0.857 135 D CB 1.264 42.069 40.800 0.008 0.000 1.117 135 D HN 0.260 nan 8.370 nan 0.000 0.468 136 P HA -0.130 nan 4.420 nan 0.000 0.219 136 P C 0.401 177.703 177.300 0.005 0.000 1.146 136 P CA 1.013 64.115 63.100 0.005 0.000 0.808 136 P CB 0.383 32.085 31.700 0.004 0.000 0.779 137 E N -0.459 119.744 120.200 0.005 0.000 2.489 137 E HA 0.328 4.681 4.350 0.005 0.000 0.193 137 E C 0.640 177.244 176.600 0.005 0.000 1.057 137 E CA 0.054 56.457 56.400 0.005 0.000 0.866 137 E CB -0.053 29.650 29.700 0.005 0.000 0.916 137 E HN 0.223 nan 8.360 nan 0.000 0.500 138 G N -0.099 108.704 108.800 0.006 0.000 2.742 138 G HA2 0.257 4.219 3.960 0.005 0.000 0.686 138 G HA3 0.257 4.219 3.960 0.005 0.000 0.686 138 G C 0.156 175.061 174.900 0.008 0.000 1.220 138 G CA -0.629 44.475 45.100 0.007 0.000 0.783 138 G HN 0.527 nan 8.290 nan 0.000 0.646 139 G N 0.634 109.440 108.800 0.009 0.000 2.568 139 G HA2 0.298 4.261 3.960 0.005 0.000 0.222 139 G HA3 0.298 4.261 3.960 0.005 0.000 0.222 139 G C -0.282 174.625 174.900 0.012 0.000 1.321 139 G CA 0.679 45.785 45.100 0.010 0.000 0.893 139 G HN 1.580 nan 8.290 nan 0.000 0.569 140 E N -0.337 119.871 120.200 0.014 0.000 2.367 140 E HA 0.683 5.036 4.350 0.005 0.000 0.273 140 E C -0.194 176.416 176.600 0.016 0.000 0.903 140 E CA -0.896 55.514 56.400 0.016 0.000 0.764 140 E CB 2.013 31.724 29.700 0.019 0.000 1.252 140 E HN 0.602 nan 8.360 nan 0.000 0.446 141 R N 0.453 120.963 120.500 0.018 0.000 2.807 141 R HA 0.732 5.075 4.340 0.005 0.000 0.276 141 R C -1.166 175.151 176.300 0.028 0.000 0.979 141 R CA -1.067 55.044 56.100 0.019 0.000 0.928 141 R CB 2.000 32.308 30.300 0.014 0.000 1.191 141 R HN 0.478 nan 8.270 nan 0.000 0.471 142 A N 1.900 124.742 122.820 0.037 0.000 2.276 142 A HA 0.484 4.806 4.320 0.005 0.000 0.316 142 A C -0.396 177.218 177.584 0.050 0.000 1.229 142 A CA -0.593 51.477 52.037 0.054 0.000 0.851 142 A CB 0.963 20.015 19.000 0.087 0.000 1.165 142 A HN 0.399 nan 8.150 nan 0.000 0.513 143 V N 4.839 124.778 119.914 0.042 0.000 2.311 143 V HA 0.283 4.405 4.120 0.005 0.000 0.275 143 V C -0.322 175.796 176.094 0.040 0.000 1.022 143 V CA 0.043 62.363 62.300 0.034 0.000 0.830 143 V CB 0.411 32.245 31.823 0.018 0.000 1.012 143 V HN 0.717 nan 8.190 nan 0.000 0.452 144 I N 4.079 124.685 120.570 0.059 0.000 2.330 144 I HA 0.360 4.533 4.170 0.005 0.000 0.289 144 I C 0.355 176.492 176.117 0.034 0.000 1.001 144 I CA 0.099 61.434 61.300 0.058 0.000 1.193 144 I CB 1.692 39.766 38.000 0.124 0.000 1.345 144 I HN 0.456 nan 8.210 nan 0.000 0.461 145 T N 7.594 122.146 114.554 -0.002 0.000 2.749 145 T HA 0.530 4.883 4.350 0.005 0.000 0.287 145 T C -0.129 174.539 174.700 -0.053 0.000 0.970 145 T CA -0.451 61.636 62.100 -0.022 0.000 0.980 145 T CB 0.560 69.405 68.868 -0.037 0.000 0.924 145 T HN 0.269 nan 8.240 nan 0.000 0.456 146 L N 3.731 124.950 121.223 -0.006 0.000 2.265 146 L HA 0.517 4.860 4.340 0.005 0.000 0.289 146 L C -0.060 176.797 176.870 -0.022 0.000 1.033 146 L CA -0.781 54.074 54.840 0.025 0.000 0.814 146 L CB 0.933 43.130 42.059 0.230 0.000 1.203 146 L HN 0.522 nan 8.230 nan 0.000 0.423 147 D N 3.196 123.458 120.400 -0.230 0.000 2.420 147 D HA 0.493 5.136 4.640 0.005 0.000 0.255 147 D C -0.325 175.936 176.300 -0.065 0.000 1.185 147 D CA -0.155 53.767 54.000 -0.131 0.000 0.904 147 D CB 1.677 42.379 40.800 -0.163 0.000 1.102 147 D HN 0.592 nan 8.370 nan 0.000 0.534 148 G N 2.004 110.876 108.800 0.120 0.000 2.482 148 G HA2 0.433 4.396 3.960 0.005 0.000 0.317 148 G HA3 0.433 4.396 3.960 0.005 0.000 0.317 148 G C -0.594 174.355 174.900 0.082 0.000 1.241 148 G CA -0.860 44.364 45.100 0.207 0.000 0.967 148 G HN 0.296 nan 8.290 nan 0.000 0.482 149 K N 0.608 121.057 120.400 0.081 0.000 2.412 149 K HA 0.171 4.494 4.320 0.005 0.000 0.281 149 K C -0.501 176.125 176.600 0.044 0.000 1.027 149 K CA -0.481 55.841 56.287 0.058 0.000 0.989 149 K CB 0.161 32.686 32.500 0.043 0.000 0.935 149 K HN 0.423 nan 8.250 nan 0.000 0.475 150 Y N 2.960 123.206 120.300 -0.090 0.000 2.496 150 Y HA 0.341 4.893 4.550 0.004 0.000 0.334 150 Y C 0.268 176.152 175.900 -0.027 0.000 1.080 150 Y CA -0.327 57.694 58.100 -0.132 0.000 1.355 150 Y CB 0.431 38.827 38.460 -0.106 0.000 1.193 150 Y HN 0.645 nan 8.280 nan 0.000 0.523 151 G N 8.350 116.922 108.800 -0.380 0.000 2.547 151 G HA2 0.474 4.437 3.960 0.005 0.000 0.327 151 G HA3 0.474 4.437 3.960 0.005 0.000 0.327 151 G C -3.098 171.447 174.900 -0.592 0.000 1.118 151 G CA -1.667 43.194 45.100 -0.398 0.000 1.022 151 G HN 0.497 nan 8.290 nan 0.000 0.464 152 P HA 0.232 nan 4.420 nan 0.000 0.275 152 P C 0.391 177.610 177.300 -0.135 0.000 1.228 152 P CA -0.156 62.660 63.100 -0.474 0.000 0.786 152 P CB 0.926 32.433 31.700 -0.321 0.000 0.927 153 T N 3.861 118.412 114.554 -0.005 0.000 2.870 153 T HA 0.133 4.486 4.350 0.005 0.000 0.300 153 T C 0.282 175.005 174.700 0.038 0.000 0.989 153 T CA -0.078 62.040 62.100 0.030 0.000 1.139 153 T CB -0.140 68.761 68.868 0.054 0.000 0.920 153 T HN 0.149 nan 8.240 nan 0.000 0.537 154 K N 5.186 125.620 120.400 0.057 0.000 2.316 154 K HA 0.329 4.652 4.320 0.005 0.000 0.267 154 K C -1.975 174.723 176.600 0.163 0.000 1.025 154 K CA -1.943 54.392 56.287 0.079 0.000 0.896 154 K CB 1.026 33.559 32.500 0.055 0.000 1.124 154 K HN 0.471 nan 8.250 nan 0.000 0.451 155 P HA 0.226 nan 4.420 nan 0.000 0.271 155 P C -0.405 177.036 177.300 0.235 0.000 1.244 155 P CA -0.156 63.003 63.100 0.098 0.000 0.793 155 P CB 0.347 32.053 31.700 0.010 0.000 0.984 156 F N 0.000 119.948 119.950 -0.003 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 156 F CB 0.000 38.997 39.000 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574