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 2ivq_1_G DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYKFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.153 124.727 120.570 0.007 0.000 2.496 2 I HA 0.287 4.458 4.170 0.002 0.000 0.285 2 I C -0.720 175.402 176.117 0.007 0.000 1.080 2 I CA -0.037 61.269 61.300 0.009 0.000 1.404 2 I CB 0.576 38.582 38.000 0.009 0.000 1.403 2 I HN 0.610 nan 8.210 nan 0.000 0.539 3 Q N 5.859 125.664 119.800 0.008 0.000 2.353 3 Q HA 0.472 4.813 4.340 0.002 0.000 0.268 3 Q C -0.952 175.052 176.000 0.006 0.000 1.045 3 Q CA -0.642 55.165 55.803 0.006 0.000 0.811 3 Q CB 2.165 30.907 28.738 0.007 0.000 1.305 3 Q HN 0.719 nan 8.270 nan 0.000 0.447 4 S N 1.288 116.990 115.700 0.002 0.000 2.549 4 S HA 0.591 5.062 4.470 0.002 0.000 0.280 4 S C -0.508 174.091 174.600 -0.002 0.000 1.109 4 S CA -0.902 57.298 58.200 0.000 0.000 0.905 4 S CB 2.274 65.473 63.200 -0.000 0.000 1.081 4 S HN 0.344 nan 8.310 nan 0.000 0.477 5 Q N 1.213 121.010 119.800 -0.005 0.000 2.221 5 Q HA 0.492 4.833 4.340 0.002 0.000 0.242 5 Q C 0.782 176.778 176.000 -0.008 0.000 0.940 5 Q CA -0.496 55.303 55.803 -0.006 0.000 0.896 5 Q CB 1.637 30.370 28.738 -0.009 0.000 1.226 5 Q HN 0.946 nan 8.270 nan 0.000 0.463 6 I N -2.527 118.039 120.570 -0.008 0.000 4.439 6 I HA 0.348 4.520 4.170 0.002 0.000 0.331 6 I C -0.002 176.109 176.117 -0.009 0.000 1.345 6 I CA -0.214 61.081 61.300 -0.008 0.000 1.193 6 I CB 0.724 38.719 38.000 -0.007 0.000 1.221 6 I HN 0.259 nan 8.210 nan 0.000 0.429 7 N N 2.145 120.839 118.700 -0.009 0.000 2.448 7 N HA 0.287 5.029 4.740 0.002 0.000 0.279 7 N C 0.862 176.366 175.510 -0.011 0.000 1.025 7 N CA -0.813 52.231 53.050 -0.009 0.000 0.898 7 N CB 1.572 40.054 38.487 -0.007 0.000 1.303 7 N HN 0.263 nan 8.380 nan 0.000 0.495 8 R N 2.764 123.256 120.500 -0.013 0.000 2.152 8 R HA -0.032 4.310 4.340 0.002 0.000 0.232 8 R C 0.375 176.667 176.300 -0.013 0.000 1.117 8 R CA 0.934 57.025 56.100 -0.016 0.000 0.981 8 R CB -0.322 29.967 30.300 -0.019 0.000 0.870 8 R HN 0.392 nan 8.270 nan 0.000 0.451 9 N N 1.255 119.949 118.700 -0.010 0.000 2.223 9 N HA -0.098 4.643 4.740 0.002 0.000 0.185 9 N C 1.694 177.200 175.510 -0.005 0.000 1.016 9 N CA 1.083 54.128 53.050 -0.007 0.000 0.863 9 N CB -0.101 38.383 38.487 -0.006 0.000 0.983 9 N HN 0.227 nan 8.380 nan 0.000 0.429 10 I N 1.323 121.890 120.570 -0.006 0.000 2.127 10 I HA -0.215 3.956 4.170 0.002 0.000 0.241 10 I C 2.172 178.286 176.117 -0.004 0.000 1.075 10 I CA 1.239 62.536 61.300 -0.004 0.000 1.334 10 I CB -0.829 37.169 38.000 -0.004 0.000 1.040 10 I HN 0.102 nan 8.210 nan 0.000 0.405 11 R N 0.429 120.925 120.500 -0.007 0.000 2.148 11 R HA 0.023 4.364 4.340 0.002 0.000 0.223 11 R C 2.263 178.559 176.300 -0.007 0.000 1.088 11 R CA 0.718 56.813 56.100 -0.008 0.000 0.985 11 R CB -0.491 29.799 30.300 -0.015 0.000 0.880 11 R HN 0.414 nan 8.270 nan 0.000 0.451 12 L N 0.408 121.627 121.223 -0.008 0.000 2.179 12 L HA -0.096 4.245 4.340 0.002 0.000 0.208 12 L C 1.649 178.520 176.870 0.001 0.000 1.096 12 L CA 0.871 55.708 54.840 -0.005 0.000 0.779 12 L CB -0.374 41.680 42.059 -0.008 0.000 0.922 12 L HN 0.007 nan 8.230 nan 0.000 0.443 13 D N 0.430 120.830 120.400 0.001 0.000 2.144 13 D HA -0.185 4.456 4.640 0.002 0.000 0.199 13 D C 2.115 178.419 176.300 0.007 0.000 0.984 13 D CA 1.053 55.056 54.000 0.004 0.000 0.834 13 D CB -0.096 40.706 40.800 0.002 0.000 0.955 13 D HN 0.138 nan 8.370 nan 0.000 0.465 14 L N 1.169 122.396 121.223 0.006 0.000 2.042 14 L HA -0.113 4.229 4.340 0.002 0.000 0.210 14 L C 2.153 179.032 176.870 0.016 0.000 1.076 14 L CA 1.691 56.536 54.840 0.009 0.000 0.749 14 L CB -0.785 41.279 42.059 0.007 0.000 0.893 14 L HN -0.030 nan 8.230 nan 0.000 0.432 15 A N -0.902 121.927 122.820 0.016 0.000 1.902 15 A HA -0.209 4.113 4.320 0.002 0.000 0.217 15 A C 1.989 179.594 177.584 0.035 0.000 1.181 15 A CA 1.810 53.864 52.037 0.029 0.000 0.623 15 A CB -0.778 18.234 19.000 0.020 0.000 0.818 15 A HN 0.538 nan 8.150 nan 0.000 0.443 16 D N 0.179 120.594 120.400 0.024 0.000 2.144 16 D HA -0.061 4.581 4.640 0.002 0.000 0.199 16 D C 2.232 178.545 176.300 0.021 0.000 0.984 16 D CA 1.483 55.497 54.000 0.024 0.000 0.834 16 D CB -0.433 40.377 40.800 0.016 0.000 0.955 16 D HN 0.434 nan 8.370 nan 0.000 0.465 17 A N 1.048 123.878 122.820 0.017 0.000 1.877 17 A HA -0.135 4.187 4.320 0.002 0.000 0.216 17 A C 2.405 179.997 177.584 0.013 0.000 1.186 17 A CA 0.841 52.886 52.037 0.012 0.000 0.620 17 A CB -0.744 18.262 19.000 0.010 0.000 0.822 17 A HN 0.163 nan 8.150 nan 0.000 0.443 18 I N -0.189 120.394 120.570 0.021 0.000 2.118 18 I HA -0.313 3.858 4.170 0.002 0.000 0.241 18 I C 2.368 178.496 176.117 0.019 0.000 1.070 18 I CA 1.541 62.856 61.300 0.025 0.000 1.327 18 I CB -0.464 37.564 38.000 0.046 0.000 1.034 18 I HN 0.306 nan 8.210 nan 0.000 0.405 19 L N -0.295 120.950 121.223 0.037 0.000 2.141 19 L HA -0.208 4.133 4.340 0.002 0.000 0.209 19 L C 2.504 179.376 176.870 0.003 0.000 1.094 19 L CA 0.651 55.510 54.840 0.031 0.000 0.763 19 L CB -0.494 41.606 42.059 0.068 0.000 0.908 19 L HN 0.291 nan 8.230 nan 0.000 0.437 20 L N -0.759 120.467 121.223 0.005 0.000 2.023 20 L HA -0.157 4.184 4.340 0.002 0.000 0.205 20 L C 2.738 179.600 176.870 -0.013 0.000 1.073 20 L CA 1.876 56.714 54.840 -0.002 0.000 0.745 20 L CB -0.707 41.353 42.059 0.002 0.000 0.900 20 L HN 0.147 nan 8.230 nan 0.000 0.435 21 S N -0.439 115.254 115.700 -0.012 0.000 2.369 21 S HA -0.356 4.116 4.470 0.002 0.000 0.225 21 S C 2.237 176.815 174.600 -0.036 0.000 1.043 21 S CA 2.183 60.372 58.200 -0.019 0.000 1.074 21 S CB -0.481 62.711 63.200 -0.013 0.000 0.962 21 S HN 0.532 nan 8.310 nan 0.000 0.433 22 K N 0.507 120.875 120.400 -0.053 0.000 2.044 22 K HA -0.141 4.181 4.320 0.002 0.000 0.210 22 K C 2.179 178.722 176.600 -0.095 0.000 1.049 22 K CA 1.496 57.722 56.287 -0.100 0.000 0.927 22 K CB -0.613 31.786 32.500 -0.167 0.000 0.713 22 K HN 0.415 nan 8.250 nan 0.000 0.443 23 A N 1.124 123.903 122.820 -0.069 0.000 1.933 23 A HA -0.186 4.136 4.320 0.002 0.000 0.218 23 A C 1.930 179.491 177.584 -0.039 0.000 1.175 23 A CA 1.841 53.847 52.037 -0.051 0.000 0.628 23 A CB -0.352 18.632 19.000 -0.027 0.000 0.814 23 A HN 0.359 nan 8.150 nan 0.000 0.444 24 K N -0.168 120.213 120.400 -0.032 0.000 2.025 24 K HA -0.091 4.231 4.320 0.002 0.000 0.207 24 K C 1.827 178.410 176.600 -0.028 0.000 1.049 24 K CA 1.704 57.977 56.287 -0.024 0.000 0.933 24 K CB -0.139 32.350 32.500 -0.018 0.000 0.714 24 K HN 0.380 nan 8.250 nan 0.000 0.438 25 K N 0.598 120.976 120.400 -0.036 0.000 2.486 25 K HA -0.075 4.247 4.320 0.002 0.000 0.194 25 K C -0.153 176.419 176.600 -0.046 0.000 1.033 25 K CA 0.643 56.907 56.287 -0.037 0.000 1.004 25 K CB 0.081 32.558 32.500 -0.039 0.000 0.798 25 K HN 0.117 nan 8.250 nan 0.000 0.495 26 D N 0.327 120.694 120.400 -0.055 0.000 2.723 26 D HA -0.160 4.481 4.640 0.002 0.000 0.236 26 D C -1.183 175.073 176.300 -0.073 0.000 1.138 26 D CA 0.305 54.270 54.000 -0.058 0.000 0.676 26 D CB -0.803 39.975 40.800 -0.037 0.000 1.069 26 D HN -0.079 nan 8.370 nan 0.000 0.430 27 L N 0.515 121.675 121.223 -0.105 0.000 2.439 27 L HA 0.519 4.860 4.340 0.002 0.000 0.261 27 L C 1.248 177.998 176.870 -0.200 0.000 1.153 27 L CA -0.150 54.612 54.840 -0.130 0.000 0.808 27 L CB 1.296 43.272 42.059 -0.138 0.000 1.126 27 L HN 0.309 nan 8.230 nan 0.000 0.460 28 S N 0.200 115.798 115.700 -0.169 0.000 2.722 28 S HA 0.485 4.956 4.470 0.002 0.000 0.292 28 S C 0.823 175.285 174.600 -0.230 0.000 1.135 28 S CA -0.476 57.615 58.200 -0.181 0.000 1.003 28 S CB 0.531 63.706 63.200 -0.040 0.000 1.067 28 S HN 0.353 nan 8.310 nan 0.000 0.546 29 F N 0.375 120.333 119.950 0.013 0.000 2.367 29 F HA 0.180 4.708 4.527 0.003 0.000 0.298 29 F C 2.746 178.557 175.800 0.017 0.000 1.094 29 F CA 0.640 58.648 58.000 0.014 0.000 1.409 29 F CB -0.711 38.297 39.000 0.013 0.000 1.064 29 F HN 0.764 nan 8.300 nan 0.000 0.528 30 A N 1.196 124.121 122.820 0.174 0.000 1.859 30 A HA -0.296 4.025 4.320 0.002 0.000 0.217 30 A C 2.217 179.841 177.584 0.067 0.000 1.198 30 A CA 2.289 54.386 52.037 0.100 0.000 0.629 30 A CB -1.065 17.977 19.000 0.070 0.000 0.830 30 A HN 0.548 nan 8.150 nan 0.000 0.446 31 E N -0.299 119.922 120.200 0.035 0.000 2.150 31 E HA -0.115 4.236 4.350 0.002 0.000 0.193 31 E C 1.931 178.543 176.600 0.020 0.000 0.985 31 E CA 1.186 57.596 56.400 0.017 0.000 0.814 31 E CB -0.432 29.265 29.700 -0.005 0.000 0.752 31 E HN 0.656 nan 8.360 nan 0.000 0.466 32 I N 1.679 122.263 120.570 0.024 0.000 2.252 32 I HA -0.203 3.969 4.170 0.002 0.000 0.245 32 I C 2.619 178.777 176.117 0.068 0.000 1.102 32 I CA 1.212 62.535 61.300 0.038 0.000 1.385 32 I CB -0.295 37.730 38.000 0.041 0.000 1.064 32 I HN 0.212 nan 8.210 nan 0.000 0.414 33 A N -0.842 122.034 122.820 0.093 0.000 2.119 33 A HA -0.092 4.230 4.320 0.002 0.000 0.216 33 A C 1.005 178.626 177.584 0.062 0.000 1.152 33 A CA 0.320 52.412 52.037 0.091 0.000 0.708 33 A CB -0.406 18.659 19.000 0.109 0.000 0.805 33 A HN 0.279 nan 8.150 nan 0.000 0.460 34 D N -0.020 120.410 120.400 0.050 0.000 2.472 34 D HA 0.294 4.935 4.640 0.002 0.000 0.248 34 D C 1.196 177.513 176.300 0.027 0.000 1.174 34 D CA 1.811 55.831 54.000 0.033 0.000 0.883 34 D CB 0.381 41.197 40.800 0.027 0.000 1.149 34 D HN 0.495 nan 8.370 nan 0.000 0.488 35 G N 2.706 111.519 108.800 0.022 0.000 2.179 35 G HA2 -0.251 3.710 3.960 0.002 0.000 0.220 35 G HA3 -0.251 3.710 3.960 0.002 0.000 0.220 35 G C 1.090 176.001 174.900 0.018 0.000 0.990 35 G CA 0.368 45.478 45.100 0.017 0.000 0.646 35 G HN 0.549 nan 8.290 nan 0.000 0.517 36 T N -0.333 114.235 114.554 0.025 0.000 3.015 36 T HA 0.422 4.773 4.350 0.002 0.000 0.250 36 T C 2.127 176.835 174.700 0.014 0.000 1.057 36 T CA 2.146 64.264 62.100 0.029 0.000 1.066 36 T CB -0.315 68.584 68.868 0.053 0.000 0.959 36 T HN 1.976 nan 8.240 nan 0.000 0.488 37 G N 1.239 110.042 108.800 0.005 0.000 2.184 37 G HA2 -0.212 3.750 3.960 0.002 0.000 0.264 37 G HA3 -0.212 3.750 3.960 0.002 0.000 0.264 37 G C 0.018 174.900 174.900 -0.031 0.000 0.975 37 G CA 0.372 45.464 45.100 -0.014 0.000 0.642 37 G HN 0.528 nan 8.290 nan 0.000 0.536 38 L N 0.207 121.423 121.223 -0.011 0.000 2.342 38 L HA 0.782 5.123 4.340 0.002 0.000 0.271 38 L C 0.924 177.812 176.870 0.030 0.000 1.008 38 L CA -0.827 53.997 54.840 -0.027 0.000 0.818 38 L CB 1.934 43.993 42.059 -0.000 0.000 1.296 38 L HN 0.247 nan 8.230 nan 0.000 0.427 39 A N 1.324 124.159 122.820 0.026 0.000 2.546 39 A HA 0.026 4.348 4.320 0.002 0.000 0.243 39 A C 1.228 178.876 177.584 0.107 0.000 1.063 39 A CA 0.048 52.120 52.037 0.057 0.000 0.757 39 A CB 0.123 19.150 19.000 0.045 0.000 0.991 39 A HN 0.993 nan 8.150 nan 0.000 0.503 40 E N 1.893 122.139 120.200 0.077 0.000 2.172 40 E HA -0.352 3.999 4.350 0.002 0.000 0.213 40 E C 2.068 178.701 176.600 0.054 0.000 1.051 40 E CA 2.114 58.561 56.400 0.077 0.000 0.860 40 E CB -0.141 29.596 29.700 0.060 0.000 0.755 40 E HN 0.870 nan 8.360 nan 0.000 0.462 41 A N -0.210 122.635 122.820 0.042 0.000 1.969 41 A HA -0.144 4.178 4.320 0.002 0.000 0.218 41 A C 1.885 179.489 177.584 0.033 0.000 1.169 41 A CA 1.020 53.059 52.037 0.004 0.000 0.635 41 A CB -0.582 18.418 19.000 -0.000 0.000 0.810 41 A HN 0.438 nan 8.150 nan 0.000 0.445 42 F N 0.228 120.164 119.950 -0.023 0.000 2.163 42 F HA -0.083 4.446 4.527 0.004 0.000 0.297 42 F C 2.173 177.969 175.800 -0.007 0.000 1.094 42 F CA 1.745 59.739 58.000 -0.010 0.000 1.290 42 F CB 0.040 39.039 39.000 -0.002 0.000 1.017 42 F HN 0.027 nan 8.300 nan 0.000 0.483 43 V N -0.473 119.557 119.914 0.193 0.000 2.379 43 V HA -0.250 3.872 4.120 0.002 0.000 0.245 43 V C 2.249 178.355 176.094 0.020 0.000 1.044 43 V CA 2.260 64.641 62.300 0.135 0.000 1.036 43 V CB -1.039 30.881 31.823 0.163 0.000 0.664 43 V HN 0.377 nan 8.190 nan 0.000 0.453 44 T N 0.692 115.231 114.554 -0.025 0.000 2.746 44 T HA -0.164 4.187 4.350 0.002 0.000 0.267 44 T C 2.111 176.700 174.700 -0.185 0.000 1.039 44 T CA 1.634 63.645 62.100 -0.148 0.000 1.142 44 T CB -0.455 68.193 68.868 -0.367 0.000 0.866 44 T HN 0.556 nan 8.240 nan 0.000 0.444 45 A N 1.523 124.219 122.820 -0.206 0.000 1.908 45 A HA 0.076 4.397 4.320 0.002 0.000 0.218 45 A C 2.643 180.097 177.584 -0.218 0.000 1.181 45 A CA 1.953 53.854 52.037 -0.227 0.000 0.627 45 A CB -1.113 17.720 19.000 -0.279 0.000 0.818 45 A HN 0.522 nan 8.150 nan 0.000 0.445 46 A N -0.298 122.375 122.820 -0.245 0.000 1.898 46 A HA -0.003 4.318 4.320 0.002 0.000 0.216 46 A C 2.108 179.647 177.584 -0.076 0.000 1.181 46 A CA 1.431 53.358 52.037 -0.183 0.000 0.620 46 A CB -0.582 18.328 19.000 -0.151 0.000 0.819 46 A HN 0.483 nan 8.150 nan 0.000 0.442 47 L N -0.850 120.355 121.223 -0.031 0.000 2.201 47 L HA -0.053 4.289 4.340 0.002 0.000 0.212 47 L C 1.671 178.546 176.870 0.009 0.000 1.105 47 L CA 0.626 55.480 54.840 0.024 0.000 0.775 47 L CB -0.342 41.781 42.059 0.107 0.000 0.913 47 L HN 0.323 nan 8.230 nan 0.000 0.440 48 L N -0.494 120.708 121.223 -0.035 0.000 2.628 48 L HA 0.249 4.591 4.340 0.002 0.000 0.229 48 L C 1.310 178.149 176.870 -0.052 0.000 1.137 48 L CA 0.393 55.208 54.840 -0.041 0.000 0.909 48 L CB -0.059 41.952 42.059 -0.080 0.000 1.137 48 L HN 0.425 nan 8.230 nan 0.000 0.470 49 G N -0.220 108.546 108.800 -0.057 0.000 2.157 49 G HA2 -0.238 3.723 3.960 0.002 0.000 0.239 49 G HA3 -0.238 3.723 3.960 0.002 0.000 0.239 49 G C 0.752 175.606 174.900 -0.077 0.000 0.982 49 G CA -0.007 45.060 45.100 -0.054 0.000 0.650 49 G HN 0.345 nan 8.290 nan 0.000 0.527 50 Q N -0.587 119.145 119.800 -0.113 0.000 2.247 50 Q HA 0.259 4.600 4.340 0.002 0.000 0.211 50 Q C 0.676 176.566 176.000 -0.184 0.000 0.861 50 Q CA 0.692 56.416 55.803 -0.131 0.000 0.949 50 Q CB 0.825 29.484 28.738 -0.131 0.000 1.115 50 Q HN 0.670 nan 8.270 nan 0.000 0.507 51 Q N -0.473 119.189 119.800 -0.230 0.000 2.418 51 Q HA 0.641 4.983 4.340 0.002 0.000 0.282 51 Q C -1.294 174.606 176.000 -0.167 0.000 1.044 51 Q CA -0.565 55.053 55.803 -0.307 0.000 0.813 51 Q CB 2.066 30.308 28.738 -0.826 0.000 1.428 51 Q HN 0.074 nan 8.270 nan 0.000 0.402 52 A N 2.022 124.811 122.820 -0.053 0.000 2.328 52 A HA 0.599 4.921 4.320 0.002 0.000 0.284 52 A C -0.233 177.428 177.584 0.128 0.000 1.160 52 A CA -0.378 51.680 52.037 0.036 0.000 0.818 52 A CB 0.193 19.230 19.000 0.062 0.000 1.087 52 A HN 0.587 nan 8.150 nan 0.000 0.504 53 L N 3.705 124.991 121.223 0.105 0.000 2.350 53 L HA 0.329 4.671 4.340 0.002 0.000 0.275 53 L C -1.941 174.996 176.870 0.111 0.000 1.099 53 L CA -1.819 53.113 54.840 0.152 0.000 0.808 53 L CB 1.125 43.247 42.059 0.105 0.000 1.149 53 L HN 0.489 nan 8.230 nan 0.000 0.442 54 P HA 0.096 nan 4.420 nan 0.000 0.274 54 P C 0.118 177.445 177.300 0.045 0.000 1.246 54 P CA -0.346 62.789 63.100 0.058 0.000 0.795 54 P CB 0.740 32.461 31.700 0.035 0.000 1.006 55 A N 0.925 123.764 122.820 0.031 0.000 1.940 55 A HA -0.212 4.109 4.320 0.002 0.000 0.219 55 A C 1.646 179.245 177.584 0.024 0.000 1.176 55 A CA 2.008 54.060 52.037 0.026 0.000 0.631 55 A CB -1.315 17.696 19.000 0.018 0.000 0.814 55 A HN 0.484 nan 8.150 nan 0.000 0.446 56 D N -0.046 120.367 120.400 0.022 0.000 2.097 56 D HA 0.013 4.654 4.640 0.002 0.000 0.197 56 D C 2.296 178.611 176.300 0.025 0.000 0.984 56 D CA 1.507 55.519 54.000 0.019 0.000 0.826 56 D CB -0.527 40.280 40.800 0.013 0.000 0.973 56 D HN 0.398 nan 8.370 nan 0.000 0.460 57 A N 1.198 124.038 122.820 0.034 0.000 1.883 57 A HA -0.111 4.210 4.320 0.002 0.000 0.217 57 A C 2.329 179.942 177.584 0.049 0.000 1.186 57 A CA 2.548 54.613 52.037 0.048 0.000 0.624 57 A CB -0.964 18.078 19.000 0.070 0.000 0.822 57 A HN 0.233 nan 8.150 nan 0.000 0.444 58 A N -0.379 122.470 122.820 0.048 0.000 1.917 58 A HA -0.225 4.097 4.320 0.002 0.000 0.219 58 A C 2.272 179.874 177.584 0.031 0.000 1.182 58 A CA 1.780 53.842 52.037 0.041 0.000 0.633 58 A CB -0.501 18.521 19.000 0.037 0.000 0.819 58 A HN 0.577 nan 8.150 nan 0.000 0.448 59 R N -1.369 119.147 120.500 0.026 0.000 2.066 59 R HA -0.050 4.291 4.340 0.002 0.000 0.232 59 R C 2.222 178.534 176.300 0.020 0.000 1.131 59 R CA 1.421 57.533 56.100 0.020 0.000 0.955 59 R CB -0.530 29.779 30.300 0.016 0.000 0.851 59 R HN 0.521 nan 8.270 nan 0.000 0.432 60 L N 0.970 122.207 121.223 0.022 0.000 2.017 60 L HA -0.165 4.177 4.340 0.002 0.000 0.208 60 L C 2.388 179.272 176.870 0.023 0.000 1.073 60 L CA 1.392 56.244 54.840 0.021 0.000 0.745 60 L CB -0.277 41.796 42.059 0.023 0.000 0.894 60 L HN 0.087 nan 8.230 nan 0.000 0.432 61 V N -2.494 117.439 119.914 0.032 0.000 2.407 61 V HA -0.083 4.038 4.120 0.002 0.000 0.248 61 V C 2.356 178.464 176.094 0.024 0.000 1.055 61 V CA 1.724 64.044 62.300 0.033 0.000 1.049 61 V CB -2.057 29.796 31.823 0.050 0.000 0.662 61 V HN 0.442 nan 8.190 nan 0.000 0.455 62 G N -0.049 108.765 108.800 0.022 0.000 2.450 62 G HA2 -0.146 3.815 3.960 0.002 0.000 0.220 62 G HA3 -0.146 3.815 3.960 0.002 0.000 0.220 62 G C 1.690 176.596 174.900 0.010 0.000 1.130 62 G CA 1.258 46.367 45.100 0.016 0.000 0.760 62 G HN 0.938 nan 8.290 nan 0.000 0.557 63 A N 0.666 123.492 122.820 0.010 0.000 1.929 63 A HA 0.112 4.433 4.320 0.002 0.000 0.216 63 A C 2.291 179.876 177.584 0.003 0.000 1.176 63 A CA 1.625 53.666 52.037 0.006 0.000 0.628 63 A CB -0.223 18.781 19.000 0.006 0.000 0.816 63 A HN 0.352 nan 8.150 nan 0.000 0.444 64 K N -0.553 119.849 120.400 0.003 0.000 2.148 64 K HA 0.033 4.354 4.320 0.002 0.000 0.204 64 K C 1.220 177.815 176.600 -0.009 0.000 1.050 64 K CA 1.112 57.397 56.287 -0.003 0.000 0.942 64 K CB -0.211 32.288 32.500 -0.002 0.000 0.724 64 K HN 0.432 nan 8.250 nan 0.000 0.446 65 L N 0.309 121.529 121.223 -0.004 0.000 2.640 65 L HA 0.071 4.412 4.340 0.002 0.000 0.230 65 L C -0.456 176.412 176.870 -0.005 0.000 1.123 65 L CA -0.101 54.734 54.840 -0.008 0.000 0.900 65 L CB 0.151 42.209 42.059 -0.003 0.000 1.146 65 L HN 0.105 nan 8.230 nan 0.000 0.484 66 D N 1.109 121.508 120.400 -0.002 0.000 2.716 66 D HA -0.155 4.486 4.640 0.002 0.000 0.239 66 D C -0.421 175.880 176.300 0.001 0.000 1.125 66 D CA 0.810 54.809 54.000 -0.001 0.000 0.681 66 D CB -0.959 39.839 40.800 -0.004 0.000 1.070 66 D HN 0.139 nan 8.370 nan 0.000 0.432 67 L N 0.438 121.664 121.223 0.004 0.000 2.379 67 L HA 0.395 4.736 4.340 0.002 0.000 0.269 67 L C 1.225 178.098 176.870 0.006 0.000 1.084 67 L CA -1.081 53.763 54.840 0.006 0.000 0.802 67 L CB 0.880 42.944 42.059 0.009 0.000 1.175 67 L HN 0.020 nan 8.230 nan 0.000 0.448 68 D N 0.102 120.505 120.400 0.005 0.000 2.414 68 D HA 0.013 4.654 4.640 0.002 0.000 0.251 68 D C 0.576 176.880 176.300 0.006 0.000 1.252 68 D CA -0.400 53.602 54.000 0.005 0.000 0.999 68 D CB 0.683 41.486 40.800 0.004 0.000 1.093 68 D HN 0.339 nan 8.370 nan 0.000 0.515 69 E N -0.619 119.585 120.200 0.006 0.000 2.216 69 E HA -0.094 4.257 4.350 0.002 0.000 0.192 69 E C 1.190 177.794 176.600 0.007 0.000 0.988 69 E CA 0.677 57.081 56.400 0.006 0.000 0.834 69 E CB -0.207 29.496 29.700 0.005 0.000 0.772 69 E HN 0.463 nan 8.360 nan 0.000 0.479 70 D N 0.155 120.558 120.400 0.006 0.000 2.178 70 D HA -0.039 4.602 4.640 0.002 0.000 0.202 70 D C 1.903 178.207 176.300 0.007 0.000 0.974 70 D CA 0.731 54.734 54.000 0.006 0.000 0.841 70 D CB -0.032 40.770 40.800 0.004 0.000 0.953 70 D HN -0.037 nan 8.370 nan 0.000 0.478 71 S N -0.035 115.669 115.700 0.007 0.000 2.368 71 S HA -0.024 4.448 4.470 0.002 0.000 0.224 71 S C 2.123 176.730 174.600 0.011 0.000 1.029 71 S CA 0.372 58.578 58.200 0.009 0.000 0.988 71 S CB 0.000 63.206 63.200 0.009 0.000 0.838 71 S HN 0.273 nan 8.310 nan 0.000 0.462 72 I N 0.975 121.552 120.570 0.012 0.000 2.315 72 I HA -0.156 4.016 4.170 0.002 0.000 0.248 72 I C 2.247 178.373 176.117 0.015 0.000 1.117 72 I CA 0.747 62.056 61.300 0.015 0.000 1.404 72 I CB -0.247 37.762 38.000 0.014 0.000 1.071 72 I HN 0.249 nan 8.210 nan 0.000 0.419 73 L N 0.788 122.018 121.223 0.012 0.000 2.056 73 L HA -0.157 4.185 4.340 0.002 0.000 0.207 73 L C 2.278 179.155 176.870 0.011 0.000 1.078 73 L CA 1.781 56.628 54.840 0.011 0.000 0.749 73 L CB -0.521 41.543 42.059 0.009 0.000 0.901 73 L HN 0.122 nan 8.230 nan 0.000 0.433 74 L N -1.269 119.959 121.223 0.009 0.000 2.083 74 L HA -0.244 4.098 4.340 0.002 0.000 0.209 74 L C 2.447 179.321 176.870 0.007 0.000 1.083 74 L CA 1.101 55.945 54.840 0.006 0.000 0.752 74 L CB -0.519 41.542 42.059 0.005 0.000 0.899 74 L HN 0.281 nan 8.230 nan 0.000 0.433 75 L N -0.696 120.534 121.223 0.012 0.000 2.353 75 L HA -0.218 4.124 4.340 0.002 0.000 0.220 75 L C 2.222 179.103 176.870 0.019 0.000 1.133 75 L CA 1.044 55.892 54.840 0.014 0.000 0.798 75 L CB -0.237 41.835 42.059 0.022 0.000 0.922 75 L HN 0.408 nan 8.230 nan 0.000 0.445 76 Q N -1.243 118.569 119.800 0.021 0.000 2.384 76 Q HA 0.154 4.495 4.340 0.002 0.000 0.207 76 Q C 0.458 176.471 176.000 0.023 0.000 0.904 76 Q CA -0.081 55.738 55.803 0.028 0.000 0.933 76 Q CB 0.379 29.133 28.738 0.026 0.000 1.077 76 Q HN 0.447 nan 8.270 nan 0.000 0.522 77 M N 1.074 120.682 119.600 0.013 0.000 2.240 77 M HA 0.181 4.663 4.480 0.002 0.000 0.333 77 M C 0.198 176.503 176.300 0.007 0.000 1.110 77 M CA -0.033 55.272 55.300 0.009 0.000 1.173 77 M CB 0.729 33.331 32.600 0.003 0.000 1.458 77 M HN 0.045 nan 8.290 nan 0.000 0.458 78 I N 4.401 124.976 120.570 0.008 0.000 2.587 78 I HA 0.080 4.251 4.170 0.002 0.000 0.284 78 I C -1.849 174.263 176.117 -0.008 0.000 1.134 78 I CA -1.578 59.725 61.300 0.004 0.000 1.410 78 I CB 0.076 38.081 38.000 0.008 0.000 1.392 78 I HN 0.286 nan 8.210 nan 0.000 0.545 79 P HA 0.060 nan 4.420 nan 0.000 0.276 79 P C -0.621 176.664 177.300 -0.025 0.000 1.244 79 P CA -0.612 62.472 63.100 -0.027 0.000 0.801 79 P CB 1.016 32.690 31.700 -0.043 0.000 1.006 80 L N 3.144 124.353 121.223 -0.024 0.000 2.385 80 L HA 0.198 4.539 4.340 0.002 0.000 0.285 80 L C 0.457 177.308 176.870 -0.031 0.000 1.125 80 L CA -0.038 54.788 54.840 -0.024 0.000 0.890 80 L CB -1.111 40.937 42.059 -0.019 0.000 1.251 80 L HN 0.385 nan 8.230 nan 0.000 0.445 81 R N 3.308 123.786 120.500 -0.037 0.000 2.539 81 R HA 0.567 4.909 4.340 0.002 0.000 0.275 81 R C 0.135 176.409 176.300 -0.043 0.000 1.077 81 R CA 0.120 56.192 56.100 -0.047 0.000 1.097 81 R CB 0.879 31.146 30.300 -0.055 0.000 1.018 81 R HN 0.846 nan 8.270 nan 0.000 0.483 82 G N 0.763 109.534 108.800 -0.047 0.000 2.141 82 G HA2 -0.063 3.899 3.960 0.002 0.000 0.177 82 G HA3 -0.063 3.899 3.960 0.002 0.000 0.177 82 G C 0.103 174.979 174.900 -0.040 0.000 1.510 82 G CA -0.500 44.575 45.100 -0.042 0.000 1.082 82 G HN 0.837 nan 8.290 nan 0.000 0.622 83 C N 1.690 120.964 119.300 -0.044 0.000 2.634 83 C HA 0.546 5.008 4.460 0.002 0.000 0.268 83 C C 1.289 176.262 174.990 -0.029 0.000 1.322 83 C CA -0.384 58.610 59.018 -0.040 0.000 1.737 83 C CB -1.179 26.530 27.740 -0.052 0.000 1.976 83 C HN 0.590 nan 8.230 nan 0.000 0.547 84 I N 2.984 123.537 120.570 -0.028 0.000 2.416 84 I HA 0.136 4.308 4.170 0.002 0.000 0.288 84 I C 1.388 177.491 176.117 -0.024 0.000 1.051 84 I CA 0.345 61.631 61.300 -0.024 0.000 1.375 84 I CB 0.699 38.680 38.000 -0.032 0.000 1.407 84 I HN 0.222 nan 8.210 nan 0.000 0.516 85 D N 4.094 124.482 120.400 -0.019 0.000 2.092 85 D HA -0.236 4.405 4.640 0.002 0.000 0.193 85 D C 0.626 176.914 176.300 -0.021 0.000 0.994 85 D CA 1.706 55.696 54.000 -0.017 0.000 0.828 85 D CB 0.238 41.031 40.800 -0.012 0.000 0.963 85 D HN 0.588 nan 8.370 nan 0.000 0.450 86 D N -1.775 118.609 120.400 -0.027 0.000 2.846 86 D HA 0.237 4.879 4.640 0.002 0.000 0.279 86 D C 0.083 176.355 176.300 -0.047 0.000 1.222 86 D CA -0.291 53.691 54.000 -0.030 0.000 0.769 86 D CB -0.188 40.597 40.800 -0.025 0.000 1.299 86 D HN 0.175 nan 8.370 nan 0.000 0.537 87 R N -0.265 120.204 120.500 -0.052 0.000 2.351 87 R HA -0.216 4.126 4.340 0.002 0.000 0.152 87 R C 0.112 176.320 176.300 -0.154 0.000 0.888 87 R CA 1.680 57.736 56.100 -0.073 0.000 1.886 87 R CB -1.225 29.043 30.300 -0.054 0.000 0.907 87 R HN 0.307 nan 8.270 nan 0.000 0.665 88 I N 2.249 122.710 120.570 -0.181 0.000 2.377 88 I HA 0.331 4.503 4.170 0.002 0.000 0.293 88 I C -2.152 173.883 176.117 -0.137 0.000 0.987 88 I CA -3.166 57.943 61.300 -0.319 0.000 1.185 88 I CB 0.774 38.602 38.000 -0.288 0.000 1.341 88 I HN -0.089 nan 8.210 nan 0.000 0.455 89 P HA 0.171 nan 4.420 nan 0.000 0.271 89 P C 0.925 178.297 177.300 0.119 0.000 1.216 89 P CA -0.062 63.073 63.100 0.058 0.000 0.776 89 P CB 0.565 32.335 31.700 0.117 0.000 0.881 90 T N -1.940 112.647 114.554 0.054 0.000 3.051 90 T HA 0.011 4.362 4.350 0.002 0.000 0.255 90 T C 0.497 175.215 174.700 0.030 0.000 1.085 90 T CA 0.170 62.279 62.100 0.016 0.000 1.109 90 T CB -0.549 68.315 68.868 -0.007 0.000 0.921 90 T HN 0.317 nan 8.240 nan 0.000 0.488 91 D N 2.812 123.255 120.400 0.071 0.000 2.343 91 D HA 0.247 4.888 4.640 0.002 0.000 0.255 91 D C -1.598 174.777 176.300 0.124 0.000 1.187 91 D CA -2.148 51.898 54.000 0.077 0.000 0.875 91 D CB 1.491 42.339 40.800 0.079 0.000 1.136 91 D HN -0.026 nan 8.370 nan 0.000 0.469 92 P HA -0.165 nan 4.420 nan 0.000 0.216 92 P C 1.014 178.399 177.300 0.142 0.000 1.150 92 P CA 1.296 64.462 63.100 0.110 0.000 0.843 92 P CB 0.149 31.879 31.700 0.050 0.000 0.787 93 T N -1.056 113.573 114.554 0.124 0.000 2.674 93 T HA -0.134 4.217 4.350 0.002 0.000 0.265 93 T C 1.788 176.636 174.700 0.246 0.000 1.039 93 T CA 1.482 63.670 62.100 0.147 0.000 1.150 93 T CB -0.803 68.149 68.868 0.140 0.000 0.864 93 T HN 0.120 nan 8.240 nan 0.000 0.427 94 M N -0.320 119.427 119.600 0.246 0.000 2.254 94 M HA 0.020 4.502 4.480 0.002 0.000 0.265 94 M C 2.213 178.690 176.300 0.293 0.000 1.066 94 M CA 1.350 56.827 55.300 0.295 0.000 1.123 94 M CB -0.442 32.260 32.600 0.169 0.000 1.388 94 M HN 0.222 nan 8.290 nan 0.000 0.425 95 Y N 1.560 121.949 120.300 0.148 0.000 2.224 95 Y HA -0.195 4.352 4.550 -0.004 0.000 0.289 95 Y C 2.256 178.242 175.900 0.144 0.000 1.146 95 Y CA 1.559 59.744 58.100 0.142 0.000 1.182 95 Y CB 0.002 38.511 38.460 0.082 0.000 0.983 95 Y HN -0.031 nan 8.280 nan 0.000 0.524 96 K N 0.081 120.523 120.400 0.070 0.000 2.160 96 K HA -0.205 4.116 4.320 0.002 0.000 0.206 96 K C 1.887 178.333 176.600 -0.257 0.000 1.047 96 K CA 1.701 57.907 56.287 -0.135 0.000 0.930 96 K CB -0.914 31.432 32.500 -0.257 0.000 0.720 96 K HN 0.423 nan 8.250 nan 0.000 0.450 97 F N -0.708 119.227 119.950 -0.024 0.000 2.186 97 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 97 F C 2.423 178.181 175.800 -0.070 0.000 1.090 97 F CA 0.909 58.894 58.000 -0.026 0.000 1.307 97 F CB -0.578 38.425 39.000 0.005 0.000 1.019 97 F HN 0.049 nan 8.300 nan 0.000 0.489 98 Y N 1.039 121.273 120.300 -0.111 0.000 2.242 98 Y HA -0.201 4.353 4.550 0.006 0.000 0.291 98 Y C 2.380 178.092 175.900 -0.313 0.000 1.137 98 Y CA 1.765 59.716 58.100 -0.248 0.000 1.181 98 Y CB -0.450 37.775 38.460 -0.392 0.000 0.989 98 Y HN 0.153 nan 8.280 nan 0.000 0.527 99 E N -0.126 119.809 120.200 -0.441 0.000 2.072 99 E HA -0.222 4.130 4.350 0.002 0.000 0.191 99 E C 2.119 178.611 176.600 -0.181 0.000 0.985 99 E CA 1.475 57.691 56.400 -0.306 0.000 0.801 99 E CB -0.197 29.432 29.700 -0.118 0.000 0.750 99 E HN 0.548 nan 8.360 nan 0.000 0.452 100 M N 0.456 120.000 119.600 -0.092 0.000 2.108 100 M HA -0.249 4.233 4.480 0.002 0.000 0.257 100 M C 2.268 178.578 176.300 0.017 0.000 1.071 100 M CA 1.483 56.810 55.300 0.046 0.000 1.093 100 M CB -0.310 32.340 32.600 0.084 0.000 1.345 100 M HN 0.222 nan 8.290 nan 0.000 0.403 101 L N -0.730 120.422 121.223 -0.118 0.000 2.056 101 L HA -0.196 4.146 4.340 0.002 0.000 0.207 101 L C 2.714 179.445 176.870 -0.230 0.000 1.078 101 L CA 0.973 55.716 54.840 -0.162 0.000 0.749 101 L CB -0.881 41.042 42.059 -0.227 0.000 0.901 101 L HN 0.370 nan 8.230 nan 0.000 0.433 102 Q N -0.196 119.380 119.800 -0.373 0.000 2.170 102 Q HA -0.137 4.204 4.340 0.002 0.000 0.203 102 Q C 2.272 178.153 176.000 -0.197 0.000 0.976 102 Q CA 1.340 56.969 55.803 -0.290 0.000 0.858 102 Q CB -0.087 28.474 28.738 -0.295 0.000 0.907 102 Q HN 0.438 nan 8.270 nan 0.000 0.433 103 V N -1.542 118.244 119.914 -0.214 0.000 2.575 103 V HA -0.113 4.009 4.120 0.002 0.000 0.242 103 V C 1.155 176.984 176.094 -0.441 0.000 1.045 103 V CA 1.171 63.257 62.300 -0.356 0.000 1.065 103 V CB -0.325 31.202 31.823 -0.493 0.000 0.717 103 V HN 0.246 nan 8.190 nan 0.000 0.467 104 Y N 0.360 120.620 120.300 -0.067 0.000 2.481 104 Y HA 0.381 4.933 4.550 0.003 0.000 0.247 104 Y C 2.280 178.150 175.900 -0.049 0.000 1.151 104 Y CA 0.354 58.426 58.100 -0.047 0.000 1.238 104 Y CB 0.237 38.676 38.460 -0.034 0.000 1.179 104 Y HN 0.214 nan 8.280 nan 0.000 0.524 105 G N 0.300 109.122 108.800 0.036 0.000 2.422 105 G HA2 -0.287 3.675 3.960 0.002 0.000 0.218 105 G HA3 -0.287 3.675 3.960 0.002 0.000 0.218 105 G C 1.735 176.640 174.900 0.009 0.000 1.146 105 G CA 1.797 46.902 45.100 0.009 0.000 0.769 105 G HN 0.411 nan 8.290 nan 0.000 0.547 106 T N -1.972 112.583 114.554 0.002 0.000 2.995 106 T HA -0.031 4.320 4.350 0.002 0.000 0.269 106 T C 2.272 176.986 174.700 0.023 0.000 1.091 106 T CA 1.774 63.879 62.100 0.008 0.000 1.128 106 T CB -0.357 68.512 68.868 0.002 0.000 0.891 106 T HN 0.140 nan 8.240 nan 0.000 0.492 107 T N 2.208 116.793 114.554 0.052 0.000 2.812 107 T HA 0.208 4.560 4.350 0.002 0.000 0.264 107 T C 1.880 176.611 174.700 0.051 0.000 1.042 107 T CA 0.746 62.893 62.100 0.079 0.000 1.140 107 T CB -0.431 68.544 68.868 0.178 0.000 0.870 107 T HN 0.273 nan 8.240 nan 0.000 0.445 108 L N 0.885 122.137 121.223 0.049 0.000 2.042 108 L HA -0.142 4.199 4.340 0.002 0.000 0.210 108 L C 2.709 179.545 176.870 -0.057 0.000 1.076 108 L CA 1.470 56.314 54.840 0.005 0.000 0.749 108 L CB -0.484 41.581 42.059 0.010 0.000 0.893 108 L HN 0.214 nan 8.230 nan 0.000 0.432 109 K N 0.270 120.624 120.400 -0.077 0.000 2.009 109 K HA -0.234 4.087 4.320 0.002 0.000 0.210 109 K C 2.167 178.622 176.600 -0.242 0.000 1.049 109 K CA 1.599 57.769 56.287 -0.195 0.000 0.929 109 K CB -0.169 32.285 32.500 -0.078 0.000 0.714 109 K HN 0.271 nan 8.250 nan 0.000 0.440 110 A N 1.311 124.098 122.820 -0.055 0.000 1.883 110 A HA -0.161 4.161 4.320 0.002 0.000 0.217 110 A C 2.160 179.756 177.584 0.019 0.000 1.186 110 A CA 1.553 53.605 52.037 0.024 0.000 0.624 110 A CB -0.635 18.391 19.000 0.043 0.000 0.822 110 A HN 0.354 nan 8.150 nan 0.000 0.444 111 L N -0.875 120.350 121.223 0.004 0.000 2.179 111 L HA -0.083 4.258 4.340 0.002 0.000 0.208 111 L C 2.488 179.391 176.870 0.054 0.000 1.096 111 L CA 0.532 55.386 54.840 0.025 0.000 0.779 111 L CB -0.456 41.619 42.059 0.028 0.000 0.922 111 L HN 0.233 nan 8.230 nan 0.000 0.443 112 V N -0.391 119.533 119.914 0.018 0.000 2.287 112 V HA -0.316 3.806 4.120 0.002 0.000 0.248 112 V C 2.567 178.732 176.094 0.120 0.000 1.053 112 V CA 1.755 64.106 62.300 0.085 0.000 1.027 112 V CB -0.698 31.058 31.823 -0.110 0.000 0.646 112 V HN 0.456 nan 8.190 nan 0.000 0.447 113 H N -0.370 118.763 119.070 0.106 0.000 2.389 113 H HA -0.119 4.438 4.556 0.002 0.000 0.299 113 H C 2.305 177.657 175.328 0.041 0.000 1.081 113 H CA 1.736 57.833 56.048 0.081 0.000 1.345 113 H CB -0.161 29.642 29.762 0.068 0.000 1.393 113 H HN 0.587 nan 8.280 nan 0.000 0.520 114 E N 1.155 121.434 120.200 0.132 0.000 2.072 114 E HA -0.137 4.214 4.350 0.002 0.000 0.191 114 E C 1.772 178.345 176.600 -0.045 0.000 0.985 114 E CA 1.089 57.514 56.400 0.042 0.000 0.801 114 E CB 0.220 29.933 29.700 0.021 0.000 0.750 114 E HN 0.342 nan 8.360 nan 0.000 0.452 115 K N -1.187 119.151 120.400 -0.103 0.000 2.137 115 K HA -0.011 4.310 4.320 0.002 0.000 0.202 115 K C 1.464 177.723 176.600 -0.570 0.000 1.052 115 K CA 1.052 57.106 56.287 -0.388 0.000 0.961 115 K CB 0.151 32.282 32.500 -0.614 0.000 0.741 115 K HN 0.140 nan 8.250 nan 0.000 0.452 116 F N -0.891 118.891 119.950 -0.279 0.000 2.549 116 F HA 0.294 4.823 4.527 0.003 0.000 0.275 116 F C 1.121 176.676 175.800 -0.408 0.000 0.990 116 F CA 0.335 57.968 58.000 -0.612 0.000 1.274 116 F CB 0.878 39.087 39.000 -1.317 0.000 1.064 116 F HN 0.106 nan 8.300 nan 0.000 0.715 117 G N -0.082 108.754 108.800 0.060 0.000 2.315 117 G HA2 -0.052 3.910 3.960 0.002 0.000 0.296 117 G HA3 -0.052 3.910 3.960 0.002 0.000 0.296 117 G C -1.798 173.328 174.900 0.377 0.000 1.289 117 G CA -0.904 44.326 45.100 0.216 0.000 0.996 117 G HN -0.042 nan 8.290 nan 0.000 0.487 118 D N 1.167 121.704 120.400 0.228 0.000 2.346 118 D HA 0.535 5.177 4.640 0.002 0.000 0.267 118 D C 0.793 177.255 176.300 0.270 0.000 1.320 118 D CA 2.151 56.223 54.000 0.120 0.000 0.951 118 D CB 0.059 40.854 40.800 -0.009 0.000 1.079 118 D HN 1.344 nan 8.370 nan 0.000 0.509 119 G N 2.270 111.307 108.800 0.395 0.000 2.435 119 G HA2 0.362 4.323 3.960 0.002 0.000 0.228 119 G HA3 0.362 4.323 3.960 0.002 0.000 0.228 119 G C -1.010 174.056 174.900 0.276 0.000 1.198 119 G CA -0.152 45.092 45.100 0.240 0.000 0.948 119 G HN 0.574 nan 8.290 nan 0.000 0.487 120 I N -1.951 118.697 120.570 0.131 0.000 2.969 120 I HA 0.731 4.902 4.170 0.002 0.000 0.307 120 I C -0.991 175.161 176.117 0.057 0.000 1.149 120 I CA -1.489 59.860 61.300 0.082 0.000 1.008 120 I CB 2.279 40.290 38.000 0.019 0.000 1.232 120 I HN 0.312 nan 8.210 nan 0.000 0.435 121 I N 2.769 123.338 120.570 -0.001 0.000 2.352 121 I HA 0.179 4.351 4.170 0.002 0.000 0.290 121 I C 0.854 176.956 176.117 -0.025 0.000 1.036 121 I CA 0.176 61.454 61.300 -0.037 0.000 1.336 121 I CB 0.837 38.792 38.000 -0.074 0.000 1.407 121 I HN 0.720 nan 8.210 nan 0.000 0.497 122 S N 4.599 120.293 115.700 -0.009 0.000 2.552 122 S HA 0.248 4.720 4.470 0.002 0.000 0.289 122 S C 1.037 175.630 174.600 -0.010 0.000 1.304 122 S CA 0.044 58.240 58.200 -0.007 0.000 1.063 122 S CB 0.599 63.811 63.200 0.021 0.000 0.848 122 S HN 0.755 nan 8.310 nan 0.000 0.499 123 A N 5.366 128.097 122.820 -0.147 0.000 2.348 123 A HA 0.277 4.599 4.320 0.002 0.000 0.224 123 A C 1.421 178.890 177.584 -0.191 0.000 1.227 123 A CA -0.116 51.663 52.037 -0.430 0.000 0.885 123 A CB -0.080 18.628 19.000 -0.486 0.000 0.933 123 A HN 0.780 nan 8.150 nan 0.000 0.506 124 I N -0.592 119.962 120.570 -0.026 0.000 2.729 124 I HA 0.042 4.214 4.170 0.002 0.000 0.256 124 I C 0.498 176.684 176.117 0.116 0.000 1.115 124 I CA 0.673 61.998 61.300 0.042 0.000 1.446 124 I CB -0.832 37.174 38.000 0.010 0.000 1.176 124 I HN 0.256 nan 8.210 nan 0.000 0.446 125 N N 1.811 120.574 118.700 0.105 0.000 2.807 125 N HA 0.112 4.853 4.740 0.002 0.000 0.259 125 N C -1.418 174.207 175.510 0.191 0.000 1.149 125 N CA 0.023 53.141 53.050 0.114 0.000 1.042 125 N CB -0.317 38.206 38.487 0.059 0.000 1.367 125 N HN 0.016 nan 8.380 nan 0.000 0.516 126 F N 1.928 121.883 119.950 0.009 0.000 2.641 126 F HA 0.473 5.003 4.527 0.005 0.000 0.308 126 F C -1.446 174.366 175.800 0.020 0.000 1.105 126 F CA -0.815 57.189 58.000 0.006 0.000 0.964 126 F CB 1.199 40.199 39.000 0.001 0.000 1.294 126 F HN 0.213 nan 8.300 nan 0.000 0.442 127 K N 5.250 125.235 120.400 -0.692 0.000 2.533 127 K HA 0.841 5.163 4.320 0.002 0.000 0.272 127 K C -2.149 173.869 176.600 -0.970 0.000 0.985 127 K CA -1.052 54.885 56.287 -0.583 0.000 0.876 127 K CB 2.952 35.307 32.500 -0.241 0.000 1.452 127 K HN 0.910 nan 8.250 nan 0.000 0.439 128 L N -1.174 119.767 121.223 -0.470 0.000 2.424 128 L HA 0.681 5.023 4.340 0.002 0.000 0.258 128 L C -1.919 174.868 176.870 -0.139 0.000 0.995 128 L CA -0.665 53.987 54.840 -0.314 0.000 0.821 128 L CB 2.528 44.496 42.059 -0.151 0.000 1.383 128 L HN 0.973 nan 8.230 nan 0.000 0.410 129 D N 1.310 121.649 120.400 -0.102 0.000 2.596 129 D HA 0.571 5.213 4.640 0.002 0.000 0.234 129 D C -1.425 174.856 176.300 -0.033 0.000 1.181 129 D CA -0.501 53.467 54.000 -0.054 0.000 0.856 129 D CB 2.870 43.642 40.800 -0.046 0.000 1.498 129 D HN 0.460 nan 8.370 nan 0.000 0.446 130 V N 0.462 120.368 119.914 -0.013 0.000 2.588 130 V HA 0.451 4.573 4.120 0.002 0.000 0.304 130 V C -0.358 175.745 176.094 0.016 0.000 1.042 130 V CA -0.697 61.609 62.300 0.010 0.000 0.877 130 V CB 1.781 33.613 31.823 0.014 0.000 0.996 130 V HN 0.459 nan 8.190 nan 0.000 0.425 131 K N 3.300 123.713 120.400 0.022 0.000 2.427 131 K HA 0.489 4.810 4.320 0.002 0.000 0.252 131 K C -0.885 175.732 176.600 0.028 0.000 0.931 131 K CA -0.934 55.365 56.287 0.021 0.000 0.793 131 K CB 3.111 35.618 32.500 0.012 0.000 1.211 131 K HN 0.544 nan 8.250 nan 0.000 0.426 132 K N 2.354 122.771 120.400 0.028 0.000 2.322 132 K HA 0.256 4.577 4.320 0.002 0.000 0.283 132 K C -1.006 175.606 176.600 0.020 0.000 1.042 132 K CA -0.283 56.020 56.287 0.027 0.000 0.958 132 K CB 0.764 33.281 32.500 0.028 0.000 0.984 132 K HN 0.325 nan 8.250 nan 0.000 0.473 133 V N 3.403 123.328 119.914 0.018 0.000 2.569 133 V HA 0.300 4.421 4.120 0.002 0.000 0.301 133 V C -0.324 175.778 176.094 0.013 0.000 1.044 133 V CA -1.179 61.129 62.300 0.013 0.000 0.874 133 V CB 1.421 33.250 31.823 0.010 0.000 1.002 133 V HN 1.008 nan 8.190 nan 0.000 0.424 134 A N 3.048 125.875 122.820 0.011 0.000 2.561 134 A HA 0.233 4.555 4.320 0.002 0.000 0.234 134 A C 0.188 177.777 177.584 0.009 0.000 1.055 134 A CA 0.329 52.372 52.037 0.010 0.000 0.756 134 A CB 0.040 19.046 19.000 0.009 0.000 0.986 134 A HN 0.846 nan 8.150 nan 0.000 0.505 135 D N 2.598 123.004 120.400 0.008 0.000 2.264 135 D HA 0.274 4.915 4.640 0.002 0.000 0.250 135 D C -1.298 175.005 176.300 0.006 0.000 1.113 135 D CA -1.735 52.270 54.000 0.007 0.000 0.871 135 D CB 1.269 42.073 40.800 0.007 0.000 1.167 135 D HN 0.274 nan 8.370 nan 0.000 0.447 136 P HA -0.051 nan 4.420 nan 0.000 0.230 136 P C 0.443 177.746 177.300 0.004 0.000 1.158 136 P CA 0.714 63.816 63.100 0.004 0.000 0.769 136 P CB 0.449 32.151 31.700 0.003 0.000 0.807 137 E N -0.208 119.995 120.200 0.005 0.000 2.481 137 E HA 0.273 4.625 4.350 0.002 0.000 0.195 137 E C 0.683 177.286 176.600 0.005 0.000 1.047 137 E CA 0.194 56.597 56.400 0.005 0.000 0.867 137 E CB -0.072 29.630 29.700 0.005 0.000 0.858 137 E HN 0.253 nan 8.360 nan 0.000 0.513 138 G N -0.432 108.371 108.800 0.006 0.000 2.627 138 G HA2 0.294 4.255 3.960 0.002 0.000 0.680 138 G HA3 0.294 4.255 3.960 0.002 0.000 0.680 138 G C 0.120 175.025 174.900 0.007 0.000 1.341 138 G CA -0.669 44.435 45.100 0.006 0.000 0.835 138 G HN 0.506 nan 8.290 nan 0.000 0.643 139 G N 0.620 109.425 108.800 0.008 0.000 2.584 139 G HA2 0.291 4.253 3.960 0.002 0.000 0.229 139 G HA3 0.291 4.253 3.960 0.002 0.000 0.229 139 G C -0.263 174.643 174.900 0.011 0.000 1.320 139 G CA 0.650 45.756 45.100 0.010 0.000 0.891 139 G HN 1.634 nan 8.290 nan 0.000 0.573 140 E N -0.245 119.963 120.200 0.013 0.000 2.312 140 E HA 0.684 5.036 4.350 0.002 0.000 0.267 140 E C -0.246 176.364 176.600 0.016 0.000 0.894 140 E CA -0.913 55.497 56.400 0.016 0.000 0.773 140 E CB 2.073 31.785 29.700 0.019 0.000 1.241 140 E HN 0.574 nan 8.360 nan 0.000 0.432 141 R N 0.682 121.193 120.500 0.017 0.000 2.599 141 R HA 0.673 5.015 4.340 0.002 0.000 0.295 141 R C -1.079 175.237 176.300 0.027 0.000 0.963 141 R CA -0.972 55.139 56.100 0.018 0.000 0.883 141 R CB 2.003 32.311 30.300 0.013 0.000 1.171 141 R HN 0.522 nan 8.270 nan 0.000 0.450 142 A N 2.635 125.476 122.820 0.035 0.000 2.274 142 A HA 0.485 4.806 4.320 0.002 0.000 0.309 142 A C -0.367 177.249 177.584 0.053 0.000 1.226 142 A CA -0.575 51.495 52.037 0.054 0.000 0.853 142 A CB 0.970 20.020 19.000 0.084 0.000 1.146 142 A HN 0.424 nan 8.150 nan 0.000 0.518 143 V N 4.441 124.382 119.914 0.045 0.000 2.334 143 V HA 0.320 4.442 4.120 0.002 0.000 0.281 143 V C -0.627 175.494 176.094 0.044 0.000 1.016 143 V CA -0.111 62.211 62.300 0.037 0.000 0.832 143 V CB 0.800 32.633 31.823 0.018 0.000 0.999 143 V HN 0.713 nan 8.190 nan 0.000 0.439 144 I N 4.071 124.679 120.570 0.063 0.000 2.339 144 I HA 0.401 4.572 4.170 0.002 0.000 0.290 144 I C 0.495 176.627 176.117 0.025 0.000 0.994 144 I CA 0.279 61.613 61.300 0.057 0.000 1.191 144 I CB 1.852 39.926 38.000 0.124 0.000 1.343 144 I HN 0.498 nan 8.210 nan 0.000 0.458 145 T N 7.443 121.988 114.554 -0.015 0.000 2.749 145 T HA 0.581 4.933 4.350 0.002 0.000 0.287 145 T C -0.120 174.524 174.700 -0.093 0.000 0.970 145 T CA -0.490 61.585 62.100 -0.041 0.000 0.980 145 T CB 0.389 69.226 68.868 -0.051 0.000 0.924 145 T HN 0.248 nan 8.240 nan 0.000 0.456 146 L N 3.647 124.838 121.223 -0.052 0.000 2.272 146 L HA 0.582 4.924 4.340 0.002 0.000 0.289 146 L C -0.098 176.703 176.870 -0.115 0.000 1.032 146 L CA -0.807 53.987 54.840 -0.076 0.000 0.810 146 L CB 0.904 43.088 42.059 0.209 0.000 1.205 146 L HN 0.518 nan 8.230 nan 0.000 0.422 147 D N 2.975 123.165 120.400 -0.350 0.000 2.473 147 D HA 0.554 5.196 4.640 0.002 0.000 0.253 147 D C -0.539 175.688 176.300 -0.122 0.000 1.233 147 D CA -0.158 53.732 54.000 -0.183 0.000 0.908 147 D CB 1.934 42.619 40.800 -0.192 0.000 1.170 147 D HN 0.621 nan 8.370 nan 0.000 0.558 148 G N 2.155 110.996 108.800 0.068 0.000 2.591 148 G HA2 0.442 4.403 3.960 0.002 0.000 0.306 148 G HA3 0.442 4.403 3.960 0.002 0.000 0.306 148 G C -0.651 174.288 174.900 0.065 0.000 1.334 148 G CA -0.867 44.331 45.100 0.164 0.000 0.981 148 G HN 0.341 nan 8.290 nan 0.000 0.491 149 K N 0.567 121.007 120.400 0.065 0.000 2.448 149 K HA 0.183 4.505 4.320 0.002 0.000 0.278 149 K C -0.559 176.056 176.600 0.024 0.000 1.009 149 K CA -0.405 55.910 56.287 0.046 0.000 0.995 149 K CB 0.224 32.744 32.500 0.033 0.000 0.917 149 K HN 0.447 nan 8.250 nan 0.000 0.481 150 Y N 5.265 125.493 120.300 -0.121 0.000 2.402 150 Y HA 0.317 4.868 4.550 0.002 0.000 0.333 150 Y C -1.071 174.801 175.900 -0.047 0.000 1.076 150 Y CA -0.479 57.517 58.100 -0.173 0.000 1.299 150 Y CB 0.339 38.661 38.460 -0.231 0.000 1.197 150 Y HN 0.443 nan 8.280 nan 0.000 0.517 151 L N 9.952 130.819 121.223 -0.594 0.000 2.318 151 L HA 0.450 4.792 4.340 0.002 0.000 0.277 151 L C -2.350 174.080 176.870 -0.733 0.000 1.008 151 L CA -2.148 52.362 54.840 -0.550 0.000 0.846 151 L CB 1.461 43.382 42.059 -0.230 0.000 1.220 151 L HN 0.541 nan 8.230 nan 0.000 0.423 152 P HA 0.105 nan 4.420 nan 0.000 0.275 152 P C -0.304 176.925 177.300 -0.119 0.000 1.228 152 P CA -0.235 62.640 63.100 -0.374 0.000 0.786 152 P CB 0.868 32.472 31.700 -0.160 0.000 0.927 153 T N 3.133 117.681 114.554 -0.010 0.000 2.884 153 T HA 0.218 4.570 4.350 0.002 0.000 0.298 153 T C 0.190 174.919 174.700 0.048 0.000 0.998 153 T CA 0.153 62.273 62.100 0.034 0.000 1.124 153 T CB 0.105 69.005 68.868 0.052 0.000 0.931 153 T HN 0.281 nan 8.240 nan 0.000 0.531 154 K N 3.238 123.681 120.400 0.071 0.000 2.427 154 K HA 0.490 4.811 4.320 0.002 0.000 0.252 154 K C -2.396 174.276 176.600 0.119 0.000 0.931 154 K CA -1.770 54.563 56.287 0.077 0.000 0.793 154 K CB 1.310 33.849 32.500 0.066 0.000 1.211 154 K HN 0.332 nan 8.250 nan 0.000 0.426 155 P HA 0.022 nan 4.420 nan 0.000 0.269 155 P C -0.967 176.385 177.300 0.088 0.000 1.211 155 P CA -0.025 63.062 63.100 -0.021 0.000 0.781 155 P CB 0.225 31.887 31.700 -0.062 0.000 0.877 156 F N 0.000 119.949 119.950 -0.002 0.000 2.286 156 F HA 0.000 4.528 4.527 0.001 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574