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 2iu7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMFRFYEM 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 I N 4.788 125.363 120.570 0.009 0.000 2.752 2 I HA 0.173 4.345 4.170 0.004 0.000 0.287 2 I C -0.638 175.484 176.117 0.009 0.000 1.188 2 I CA 0.546 61.852 61.300 0.011 0.000 1.427 2 I CB 0.323 38.330 38.000 0.012 0.000 1.365 2 I HN 0.625 nan 8.210 nan 0.000 0.585 3 Q N 5.926 125.732 119.800 0.011 0.000 2.397 3 Q HA 0.492 4.834 4.340 0.004 0.000 0.275 3 Q C -1.138 174.866 176.000 0.008 0.000 1.090 3 Q CA -0.748 55.060 55.803 0.008 0.000 0.809 3 Q CB 2.186 30.928 28.738 0.008 0.000 1.362 3 Q HN 0.758 nan 8.270 nan 0.000 0.431 4 S N 0.698 116.401 115.700 0.005 0.000 2.569 4 S HA 0.628 5.100 4.470 0.004 0.000 0.280 4 S C -0.578 174.022 174.600 0.001 0.000 1.111 4 S CA -0.889 57.313 58.200 0.004 0.000 0.887 4 S CB 2.399 65.601 63.200 0.004 0.000 1.095 4 S HN 0.371 nan 8.310 nan 0.000 0.476 5 Q N 0.850 120.650 119.800 -0.001 0.000 2.226 5 Q HA 0.512 4.855 4.340 0.004 0.000 0.256 5 Q C 0.555 176.553 176.000 -0.004 0.000 0.962 5 Q CA -0.534 55.267 55.803 -0.003 0.000 0.887 5 Q CB 1.779 30.514 28.738 -0.005 0.000 1.282 5 Q HN 0.929 nan 8.270 nan 0.000 0.449 6 I N -2.315 118.252 120.570 -0.004 0.000 4.327 6 I HA 0.355 4.527 4.170 0.004 0.000 0.331 6 I C 0.050 176.164 176.117 -0.005 0.000 1.348 6 I CA -0.251 61.046 61.300 -0.005 0.000 1.152 6 I CB 0.680 38.678 38.000 -0.004 0.000 1.151 6 I HN 0.238 nan 8.210 nan 0.000 0.410 7 N N 2.124 120.821 118.700 -0.006 0.000 2.491 7 N HA 0.277 5.019 4.740 0.004 0.000 0.274 7 N C 0.870 176.376 175.510 -0.007 0.000 1.023 7 N CA -0.820 52.226 53.050 -0.006 0.000 0.902 7 N CB 1.502 39.987 38.487 -0.004 0.000 1.267 7 N HN 0.283 nan 8.380 nan 0.000 0.503 8 R N 2.775 123.269 120.500 -0.009 0.000 2.152 8 R HA -0.043 4.299 4.340 0.004 0.000 0.232 8 R C 0.304 176.598 176.300 -0.009 0.000 1.117 8 R CA 0.967 57.060 56.100 -0.011 0.000 0.981 8 R CB -0.320 29.971 30.300 -0.014 0.000 0.870 8 R HN 0.360 nan 8.270 nan 0.000 0.451 9 N N 1.232 119.928 118.700 -0.007 0.000 2.289 9 N HA -0.106 4.637 4.740 0.004 0.000 0.184 9 N C 1.641 177.149 175.510 -0.004 0.000 1.016 9 N CA 1.060 54.107 53.050 -0.005 0.000 0.872 9 N CB -0.114 38.371 38.487 -0.004 0.000 0.973 9 N HN 0.244 nan 8.380 nan 0.000 0.433 10 I N 1.161 121.728 120.570 -0.004 0.000 2.142 10 I HA -0.180 3.993 4.170 0.004 0.000 0.240 10 I C 2.142 178.257 176.117 -0.004 0.000 1.078 10 I CA 1.163 62.462 61.300 -0.003 0.000 1.343 10 I CB -0.721 37.278 38.000 -0.003 0.000 1.046 10 I HN 0.108 nan 8.210 nan 0.000 0.405 11 R N 0.456 120.952 120.500 -0.006 0.000 2.148 11 R HA 0.016 4.358 4.340 0.004 0.000 0.223 11 R C 2.280 178.576 176.300 -0.007 0.000 1.088 11 R CA 0.661 56.756 56.100 -0.008 0.000 0.985 11 R CB -0.517 29.774 30.300 -0.015 0.000 0.880 11 R HN 0.403 nan 8.270 nan 0.000 0.451 12 L N 0.607 121.825 121.223 -0.007 0.000 2.056 12 L HA -0.170 4.172 4.340 0.004 0.000 0.207 12 L C 1.745 178.616 176.870 0.001 0.000 1.078 12 L CA 1.178 56.015 54.840 -0.004 0.000 0.749 12 L CB -0.461 41.594 42.059 -0.006 0.000 0.901 12 L HN 0.036 nan 8.230 nan 0.000 0.433 13 D N 0.177 120.577 120.400 0.001 0.000 2.117 13 D HA -0.188 4.454 4.640 0.004 0.000 0.197 13 D C 2.054 178.357 176.300 0.005 0.000 0.987 13 D CA 1.083 55.085 54.000 0.003 0.000 0.829 13 D CB -0.136 40.665 40.800 0.002 0.000 0.961 13 D HN 0.140 nan 8.370 nan 0.000 0.460 14 L N 0.862 122.088 121.223 0.004 0.000 2.056 14 L HA -0.036 4.306 4.340 0.004 0.000 0.207 14 L C 2.095 178.972 176.870 0.012 0.000 1.078 14 L CA 1.706 56.550 54.840 0.007 0.000 0.749 14 L CB -0.803 41.258 42.059 0.004 0.000 0.901 14 L HN -0.028 nan 8.230 nan 0.000 0.433 15 A N -0.527 122.300 122.820 0.013 0.000 1.917 15 A HA -0.259 4.064 4.320 0.004 0.000 0.219 15 A C 2.005 179.608 177.584 0.033 0.000 1.182 15 A CA 2.080 54.132 52.037 0.025 0.000 0.633 15 A CB -0.935 18.076 19.000 0.018 0.000 0.819 15 A HN 0.563 nan 8.150 nan 0.000 0.448 16 D N -0.031 120.383 120.400 0.023 0.000 2.117 16 D HA -0.057 4.586 4.640 0.004 0.000 0.197 16 D C 2.246 178.557 176.300 0.018 0.000 0.987 16 D CA 1.564 55.577 54.000 0.023 0.000 0.829 16 D CB -0.503 40.306 40.800 0.015 0.000 0.961 16 D HN 0.443 nan 8.370 nan 0.000 0.460 17 A N 0.754 123.582 122.820 0.014 0.000 1.902 17 A HA -0.126 4.196 4.320 0.004 0.000 0.217 17 A C 2.394 179.983 177.584 0.008 0.000 1.181 17 A CA 0.807 52.849 52.037 0.009 0.000 0.623 17 A CB -0.711 18.293 19.000 0.006 0.000 0.818 17 A HN 0.177 nan 8.150 nan 0.000 0.443 18 I N -0.259 120.320 120.570 0.016 0.000 2.163 18 I HA -0.284 3.888 4.170 0.004 0.000 0.243 18 I C 2.366 178.489 176.117 0.009 0.000 1.085 18 I CA 1.256 62.566 61.300 0.017 0.000 1.347 18 I CB -0.298 37.723 38.000 0.036 0.000 1.044 18 I HN 0.309 nan 8.210 nan 0.000 0.408 19 L N -0.287 120.952 121.223 0.028 0.000 2.083 19 L HA -0.225 4.117 4.340 0.004 0.000 0.209 19 L C 2.534 179.399 176.870 -0.008 0.000 1.083 19 L CA 0.910 55.762 54.840 0.021 0.000 0.752 19 L CB -0.489 41.605 42.059 0.059 0.000 0.899 19 L HN 0.303 nan 8.230 nan 0.000 0.433 20 L N -0.807 120.415 121.223 -0.002 0.000 2.056 20 L HA -0.170 4.172 4.340 0.004 0.000 0.207 20 L C 2.752 179.610 176.870 -0.019 0.000 1.078 20 L CA 1.889 56.724 54.840 -0.008 0.000 0.749 20 L CB -0.505 41.552 42.059 -0.002 0.000 0.901 20 L HN 0.162 nan 8.230 nan 0.000 0.433 21 S N -0.561 115.128 115.700 -0.019 0.000 2.356 21 S HA -0.303 4.169 4.470 0.004 0.000 0.223 21 S C 2.240 176.813 174.600 -0.045 0.000 1.032 21 S CA 1.856 60.041 58.200 -0.026 0.000 1.005 21 S CB -0.418 62.770 63.200 -0.019 0.000 0.867 21 S HN 0.541 nan 8.310 nan 0.000 0.449 22 K N 0.553 120.913 120.400 -0.066 0.000 2.074 22 K HA -0.104 4.218 4.320 0.004 0.000 0.209 22 K C 2.157 178.693 176.600 -0.106 0.000 1.048 22 K CA 1.419 57.638 56.287 -0.115 0.000 0.926 22 K CB -0.598 31.784 32.500 -0.196 0.000 0.713 22 K HN 0.423 nan 8.250 nan 0.000 0.444 23 A N 1.225 123.998 122.820 -0.079 0.000 1.898 23 A HA -0.155 4.167 4.320 0.004 0.000 0.216 23 A C 1.924 179.482 177.584 -0.044 0.000 1.181 23 A CA 1.680 53.681 52.037 -0.060 0.000 0.620 23 A CB -0.368 18.610 19.000 -0.036 0.000 0.819 23 A HN 0.333 nan 8.150 nan 0.000 0.442 24 K N -0.096 120.282 120.400 -0.036 0.000 2.103 24 K HA -0.125 4.197 4.320 0.004 0.000 0.207 24 K C 1.588 178.169 176.600 -0.031 0.000 1.048 24 K CA 1.676 57.947 56.287 -0.027 0.000 0.930 24 K CB -0.129 32.358 32.500 -0.022 0.000 0.716 24 K HN 0.414 nan 8.250 nan 0.000 0.444 25 K N 0.528 120.904 120.400 -0.040 0.000 2.444 25 K HA -0.042 4.281 4.320 0.004 0.000 0.193 25 K C -0.232 176.340 176.600 -0.047 0.000 1.024 25 K CA 0.292 56.555 56.287 -0.040 0.000 1.077 25 K CB 0.225 32.700 32.500 -0.042 0.000 0.833 25 K HN 0.053 nan 8.250 nan 0.000 0.517 26 D N 0.950 121.317 120.400 -0.054 0.000 2.708 26 D HA -0.161 4.481 4.640 0.004 0.000 0.236 26 D C -1.116 175.140 176.300 -0.073 0.000 1.146 26 D CA 0.387 54.353 54.000 -0.057 0.000 0.662 26 D CB -0.657 40.120 40.800 -0.037 0.000 1.059 26 D HN -0.054 nan 8.370 nan 0.000 0.428 27 L N 0.390 121.549 121.223 -0.107 0.000 2.399 27 L HA 0.572 4.914 4.340 0.004 0.000 0.265 27 L C 1.047 177.802 176.870 -0.192 0.000 1.089 27 L CA -0.522 54.242 54.840 -0.127 0.000 0.802 27 L CB 1.408 43.388 42.059 -0.133 0.000 1.180 27 L HN 0.275 nan 8.230 nan 0.000 0.454 28 S N 0.257 115.863 115.700 -0.158 0.000 2.651 28 S HA 0.443 4.916 4.470 0.004 0.000 0.291 28 S C 1.031 175.510 174.600 -0.201 0.000 1.141 28 S CA -0.482 57.614 58.200 -0.173 0.000 1.027 28 S CB 0.558 63.734 63.200 -0.039 0.000 1.043 28 S HN 0.362 nan 8.310 nan 0.000 0.530 29 F N 0.812 120.767 119.950 0.007 0.000 2.216 29 F HA 0.028 4.558 4.527 0.005 0.000 0.300 29 F C 2.780 178.587 175.800 0.011 0.000 1.085 29 F CA 1.228 59.233 58.000 0.007 0.000 1.326 29 F CB -0.649 38.354 39.000 0.005 0.000 1.027 29 F HN 0.775 nan 8.300 nan 0.000 0.497 30 A N 0.667 123.588 122.820 0.170 0.000 1.902 30 A HA -0.221 4.101 4.320 0.004 0.000 0.217 30 A C 2.162 179.786 177.584 0.066 0.000 1.181 30 A CA 1.817 53.917 52.037 0.105 0.000 0.623 30 A CB -0.830 18.216 19.000 0.077 0.000 0.818 30 A HN 0.558 nan 8.150 nan 0.000 0.443 31 E N -0.245 119.977 120.200 0.038 0.000 2.216 31 E HA -0.084 4.269 4.350 0.004 0.000 0.192 31 E C 1.800 178.412 176.600 0.021 0.000 0.988 31 E CA 0.988 57.399 56.400 0.018 0.000 0.834 31 E CB -0.420 29.278 29.700 -0.003 0.000 0.772 31 E HN 0.603 nan 8.360 nan 0.000 0.479 32 I N 1.933 122.517 120.570 0.024 0.000 2.226 32 I HA -0.224 3.948 4.170 0.004 0.000 0.245 32 I C 2.661 178.818 176.117 0.065 0.000 1.100 32 I CA 1.351 62.673 61.300 0.037 0.000 1.374 32 I CB -0.225 37.797 38.000 0.036 0.000 1.057 32 I HN 0.219 nan 8.210 nan 0.000 0.413 33 A N -0.464 122.410 122.820 0.090 0.000 2.014 33 A HA -0.148 4.174 4.320 0.004 0.000 0.218 33 A C 1.025 178.645 177.584 0.061 0.000 1.163 33 A CA 0.488 52.577 52.037 0.087 0.000 0.652 33 A CB -0.547 18.515 19.000 0.103 0.000 0.808 33 A HN 0.388 nan 8.150 nan 0.000 0.449 34 D N -0.902 119.527 120.400 0.049 0.000 2.487 34 D HA 0.351 4.993 4.640 0.004 0.000 0.243 34 D C 1.191 177.508 176.300 0.028 0.000 1.154 34 D CA 1.727 55.747 54.000 0.034 0.000 0.876 34 D CB 0.133 40.949 40.800 0.027 0.000 1.161 34 D HN 0.581 nan 8.370 nan 0.000 0.478 35 G N 2.592 111.406 108.800 0.024 0.000 2.194 35 G HA2 -0.280 3.682 3.960 0.004 0.000 0.236 35 G HA3 -0.280 3.682 3.960 0.004 0.000 0.236 35 G C 1.208 176.121 174.900 0.021 0.000 0.987 35 G CA 0.433 45.545 45.100 0.019 0.000 0.635 35 G HN 0.583 nan 8.290 nan 0.000 0.520 36 T N -0.136 114.436 114.554 0.030 0.000 3.051 36 T HA 0.400 4.753 4.350 0.004 0.000 0.255 36 T C 2.179 176.893 174.700 0.024 0.000 1.085 36 T CA 2.255 64.376 62.100 0.036 0.000 1.109 36 T CB -0.368 68.534 68.868 0.058 0.000 0.921 36 T HN 2.004 nan 8.240 nan 0.000 0.488 37 G N 1.057 109.867 108.800 0.017 0.000 2.184 37 G HA2 -0.214 3.749 3.960 0.004 0.000 0.264 37 G HA3 -0.214 3.749 3.960 0.004 0.000 0.264 37 G C 0.016 174.911 174.900 -0.008 0.000 0.975 37 G CA 0.283 45.384 45.100 0.001 0.000 0.642 37 G HN 0.524 nan 8.290 nan 0.000 0.536 38 L N 0.371 121.603 121.223 0.015 0.000 2.334 38 L HA 0.797 5.140 4.340 0.004 0.000 0.273 38 L C 1.016 177.918 176.870 0.053 0.000 1.013 38 L CA -0.800 54.049 54.840 0.015 0.000 0.816 38 L CB 1.839 43.948 42.059 0.082 0.000 1.278 38 L HN 0.266 nan 8.230 nan 0.000 0.431 39 A N 1.270 124.116 122.820 0.043 0.000 2.531 39 A HA -0.012 4.311 4.320 0.004 0.000 0.236 39 A C 1.220 178.866 177.584 0.103 0.000 1.062 39 A CA 0.107 52.180 52.037 0.060 0.000 0.760 39 A CB 0.142 19.168 19.000 0.042 0.000 0.995 39 A HN 0.977 nan 8.150 nan 0.000 0.501 40 E N 1.849 122.091 120.200 0.069 0.000 2.130 40 E HA -0.232 4.121 4.350 0.004 0.000 0.196 40 E C 1.991 178.615 176.600 0.041 0.000 0.998 40 E CA 1.508 57.949 56.400 0.069 0.000 0.806 40 E CB -0.123 29.612 29.700 0.057 0.000 0.738 40 E HN 0.830 nan 8.360 nan 0.000 0.459 41 A N 0.136 122.973 122.820 0.030 0.000 1.969 41 A HA -0.132 4.190 4.320 0.004 0.000 0.218 41 A C 1.878 179.467 177.584 0.008 0.000 1.169 41 A CA 0.891 52.920 52.037 -0.014 0.000 0.635 41 A CB -0.614 18.376 19.000 -0.016 0.000 0.810 41 A HN 0.461 nan 8.150 nan 0.000 0.445 42 F N 0.405 120.332 119.950 -0.040 0.000 2.128 42 F HA -0.086 4.444 4.527 0.005 0.000 0.295 42 F C 2.236 178.027 175.800 -0.016 0.000 1.100 42 F CA 1.802 59.787 58.000 -0.024 0.000 1.260 42 F CB -0.178 38.812 39.000 -0.017 0.000 1.009 42 F HN 0.020 nan 8.300 nan 0.000 0.476 43 V N -0.072 119.927 119.914 0.141 0.000 2.295 43 V HA -0.330 3.793 4.120 0.004 0.000 0.246 43 V C 2.313 178.386 176.094 -0.036 0.000 1.049 43 V CA 2.456 64.796 62.300 0.066 0.000 1.024 43 V CB -1.291 30.612 31.823 0.133 0.000 0.648 43 V HN 0.417 nan 8.190 nan 0.000 0.447 44 T N 0.502 115.025 114.554 -0.053 0.000 2.684 44 T HA -0.194 4.159 4.350 0.004 0.000 0.267 44 T C 2.084 176.658 174.700 -0.210 0.000 1.036 44 T CA 1.705 63.705 62.100 -0.167 0.000 1.148 44 T CB -0.509 68.118 68.868 -0.402 0.000 0.863 44 T HN 0.581 nan 8.240 nan 0.000 0.436 45 A N 1.561 124.240 122.820 -0.235 0.000 1.908 45 A HA 0.071 4.393 4.320 0.004 0.000 0.218 45 A C 2.669 180.103 177.584 -0.250 0.000 1.181 45 A CA 2.011 53.900 52.037 -0.246 0.000 0.627 45 A CB -1.213 17.630 19.000 -0.262 0.000 0.818 45 A HN 0.523 nan 8.150 nan 0.000 0.445 46 A N -0.027 122.596 122.820 -0.328 0.000 1.865 46 A HA -0.129 4.194 4.320 0.004 0.000 0.217 46 A C 2.162 179.681 177.584 -0.109 0.000 1.191 46 A CA 1.645 53.534 52.037 -0.246 0.000 0.623 46 A CB -0.787 18.061 19.000 -0.252 0.000 0.826 46 A HN 0.503 nan 8.150 nan 0.000 0.444 47 L N -0.825 120.365 121.223 -0.055 0.000 2.081 47 L HA -0.184 4.159 4.340 0.004 0.000 0.212 47 L C 1.927 178.798 176.870 0.002 0.000 1.080 47 L CA 1.067 55.916 54.840 0.015 0.000 0.754 47 L CB -0.528 41.601 42.059 0.116 0.000 0.893 47 L HN 0.368 nan 8.230 nan 0.000 0.433 48 L N -0.532 120.666 121.223 -0.041 0.000 2.611 48 L HA 0.194 4.537 4.340 0.004 0.000 0.229 48 L C 1.289 178.128 176.870 -0.052 0.000 1.137 48 L CA 0.469 55.285 54.840 -0.041 0.000 0.901 48 L CB -0.217 41.795 42.059 -0.079 0.000 1.098 48 L HN 0.490 nan 8.230 nan 0.000 0.456 49 G N -0.221 108.543 108.800 -0.061 0.000 2.159 49 G HA2 -0.216 3.746 3.960 0.004 0.000 0.227 49 G HA3 -0.216 3.746 3.960 0.004 0.000 0.227 49 G C 0.694 175.551 174.900 -0.072 0.000 0.986 49 G CA -0.109 44.958 45.100 -0.055 0.000 0.651 49 G HN 0.346 nan 8.290 nan 0.000 0.523 50 Q N -0.763 118.973 119.800 -0.108 0.000 2.217 50 Q HA 0.281 4.623 4.340 0.004 0.000 0.217 50 Q C 0.681 176.591 176.000 -0.150 0.000 0.844 50 Q CA 0.626 56.362 55.803 -0.112 0.000 0.957 50 Q CB 0.962 29.635 28.738 -0.107 0.000 1.127 50 Q HN 0.620 nan 8.270 nan 0.000 0.503 51 Q N -0.481 119.190 119.800 -0.214 0.000 2.511 51 Q HA 0.705 5.047 4.340 0.004 0.000 0.289 51 Q C -1.408 174.480 176.000 -0.187 0.000 1.021 51 Q CA -0.615 55.014 55.803 -0.290 0.000 0.785 51 Q CB 2.080 30.321 28.738 -0.828 0.000 1.472 51 Q HN 0.061 nan 8.270 nan 0.000 0.411 52 A N 1.435 124.219 122.820 -0.061 0.000 2.304 52 A HA 0.695 5.018 4.320 0.004 0.000 0.323 52 A C -0.524 177.125 177.584 0.107 0.000 1.195 52 A CA -0.517 51.535 52.037 0.024 0.000 0.826 52 A CB 0.390 19.430 19.000 0.067 0.000 1.184 52 A HN 0.567 nan 8.150 nan 0.000 0.496 53 L N 3.398 124.669 121.223 0.081 0.000 2.349 53 L HA 0.290 4.633 4.340 0.004 0.000 0.275 53 L C -1.956 174.986 176.870 0.121 0.000 1.115 53 L CA -1.731 53.196 54.840 0.147 0.000 0.820 53 L CB 0.862 42.978 42.059 0.095 0.000 1.135 53 L HN 0.473 nan 8.230 nan 0.000 0.445 54 P HA -0.031 nan 4.420 nan 0.000 0.269 54 P C 0.141 177.474 177.300 0.054 0.000 1.217 54 P CA -0.005 63.137 63.100 0.071 0.000 0.783 54 P CB 0.709 32.439 31.700 0.050 0.000 0.898 55 A N 1.981 124.824 122.820 0.037 0.000 1.908 55 A HA -0.225 4.097 4.320 0.004 0.000 0.218 55 A C 1.736 179.336 177.584 0.028 0.000 1.181 55 A CA 2.016 54.070 52.037 0.029 0.000 0.627 55 A CB -1.273 17.740 19.000 0.021 0.000 0.818 55 A HN 0.499 nan 8.150 nan 0.000 0.445 56 D N -0.034 120.381 120.400 0.025 0.000 2.117 56 D HA -0.040 4.603 4.640 0.004 0.000 0.197 56 D C 2.216 178.534 176.300 0.030 0.000 0.987 56 D CA 1.523 55.537 54.000 0.023 0.000 0.829 56 D CB -0.434 40.376 40.800 0.017 0.000 0.961 56 D HN 0.435 nan 8.370 nan 0.000 0.460 57 A N 0.978 123.822 122.820 0.041 0.000 1.930 57 A HA 0.004 4.326 4.320 0.004 0.000 0.217 57 A C 2.312 179.926 177.584 0.050 0.000 1.175 57 A CA 1.999 54.068 52.037 0.053 0.000 0.627 57 A CB -0.675 18.373 19.000 0.081 0.000 0.815 57 A HN 0.221 nan 8.150 nan 0.000 0.443 58 A N -0.109 122.739 122.820 0.048 0.000 1.908 58 A HA -0.198 4.125 4.320 0.004 0.000 0.218 58 A C 2.272 179.872 177.584 0.028 0.000 1.181 58 A CA 1.671 53.731 52.037 0.038 0.000 0.627 58 A CB -0.466 18.554 19.000 0.034 0.000 0.818 58 A HN 0.548 nan 8.150 nan 0.000 0.445 59 R N -1.470 119.045 120.500 0.025 0.000 2.075 59 R HA -0.042 4.301 4.340 0.004 0.000 0.232 59 R C 2.056 178.367 176.300 0.018 0.000 1.126 59 R CA 1.158 57.269 56.100 0.019 0.000 0.963 59 R CB -0.479 29.831 30.300 0.016 0.000 0.858 59 R HN 0.424 nan 8.270 nan 0.000 0.435 60 L N 0.713 121.949 121.223 0.022 0.000 1.989 60 L HA -0.177 4.166 4.340 0.004 0.000 0.211 60 L C 2.447 179.330 176.870 0.021 0.000 1.071 60 L CA 1.675 56.528 54.840 0.021 0.000 0.749 60 L CB -0.692 41.383 42.059 0.025 0.000 0.890 60 L HN 0.100 nan 8.230 nan 0.000 0.431 61 V N -2.835 117.096 119.914 0.028 0.000 2.427 61 V HA -0.041 4.082 4.120 0.004 0.000 0.248 61 V C 2.329 178.434 176.094 0.018 0.000 1.051 61 V CA 1.592 63.908 62.300 0.027 0.000 1.048 61 V CB -1.850 29.997 31.823 0.041 0.000 0.666 61 V HN 0.396 nan 8.190 nan 0.000 0.456 62 G N 0.276 109.087 108.800 0.018 0.000 2.446 62 G HA2 -0.223 3.739 3.960 0.004 0.000 0.217 62 G HA3 -0.223 3.739 3.960 0.004 0.000 0.217 62 G C 1.767 176.672 174.900 0.007 0.000 1.168 62 G CA 1.545 46.652 45.100 0.012 0.000 0.771 62 G HN 0.939 nan 8.290 nan 0.000 0.551 63 A N 0.913 123.738 122.820 0.008 0.000 1.908 63 A HA -0.044 4.278 4.320 0.004 0.000 0.218 63 A C 2.315 179.900 177.584 0.001 0.000 1.181 63 A CA 2.007 54.047 52.037 0.004 0.000 0.627 63 A CB -0.374 18.629 19.000 0.005 0.000 0.818 63 A HN 0.401 nan 8.150 nan 0.000 0.445 64 K N -0.705 119.696 120.400 0.001 0.000 2.147 64 K HA -0.005 4.318 4.320 0.004 0.000 0.205 64 K C 1.254 177.846 176.600 -0.012 0.000 1.049 64 K CA 1.223 57.507 56.287 -0.006 0.000 0.936 64 K CB -0.242 32.255 32.500 -0.005 0.000 0.722 64 K HN 0.469 nan 8.250 nan 0.000 0.446 65 L N 0.451 121.669 121.223 -0.009 0.000 2.693 65 L HA 0.071 4.413 4.340 0.004 0.000 0.235 65 L C -0.652 176.212 176.870 -0.009 0.000 1.127 65 L CA -0.162 54.670 54.840 -0.013 0.000 0.914 65 L CB 0.164 42.217 42.059 -0.010 0.000 1.193 65 L HN 0.105 nan 8.230 nan 0.000 0.502 66 D N 1.078 121.474 120.400 -0.005 0.000 2.699 66 D HA -0.159 4.483 4.640 0.004 0.000 0.239 66 D C -0.230 176.069 176.300 -0.002 0.000 1.136 66 D CA 0.850 54.848 54.000 -0.004 0.000 0.668 66 D CB -1.302 39.495 40.800 -0.006 0.000 1.060 66 D HN 0.196 nan 8.370 nan 0.000 0.429 67 L N 0.589 121.813 121.223 0.001 0.000 2.375 67 L HA 0.288 4.630 4.340 0.004 0.000 0.271 67 L C 1.302 178.174 176.870 0.003 0.000 1.107 67 L CA -0.838 54.004 54.840 0.003 0.000 0.806 67 L CB 0.641 42.703 42.059 0.006 0.000 1.146 67 L HN 0.015 nan 8.230 nan 0.000 0.447 68 D N 0.574 120.976 120.400 0.003 0.000 2.398 68 D HA 0.012 4.654 4.640 0.004 0.000 0.247 68 D C 0.668 176.971 176.300 0.004 0.000 1.227 68 D CA -0.446 53.556 54.000 0.003 0.000 0.980 68 D CB 0.700 41.501 40.800 0.002 0.000 1.106 68 D HN 0.325 nan 8.370 nan 0.000 0.493 69 E N -0.219 119.984 120.200 0.004 0.000 2.077 69 E HA -0.139 4.213 4.350 0.004 0.000 0.193 69 E C 1.372 177.976 176.600 0.005 0.000 0.989 69 E CA 1.067 57.470 56.400 0.005 0.000 0.800 69 E CB -0.288 29.415 29.700 0.004 0.000 0.746 69 E HN 0.500 nan 8.360 nan 0.000 0.452 70 D N 0.064 120.467 120.400 0.004 0.000 2.144 70 D HA -0.061 4.582 4.640 0.004 0.000 0.199 70 D C 1.996 178.299 176.300 0.005 0.000 0.984 70 D CA 0.831 54.834 54.000 0.004 0.000 0.834 70 D CB -0.194 40.608 40.800 0.003 0.000 0.955 70 D HN -0.011 nan 8.370 nan 0.000 0.465 71 S N 0.172 115.875 115.700 0.005 0.000 2.355 71 S HA -0.057 4.415 4.470 0.004 0.000 0.222 71 S C 2.170 176.775 174.600 0.008 0.000 1.031 71 S CA 0.412 58.615 58.200 0.006 0.000 0.993 71 S CB -0.117 63.086 63.200 0.006 0.000 0.859 71 S HN 0.255 nan 8.310 nan 0.000 0.453 72 I N 1.103 121.679 120.570 0.009 0.000 2.264 72 I HA -0.198 3.974 4.170 0.004 0.000 0.248 72 I C 2.283 178.408 176.117 0.012 0.000 1.111 72 I CA 0.840 62.147 61.300 0.012 0.000 1.382 72 I CB -0.290 37.717 38.000 0.012 0.000 1.060 72 I HN 0.231 nan 8.210 nan 0.000 0.418 73 L N 0.552 121.781 121.223 0.010 0.000 2.056 73 L HA -0.157 4.185 4.340 0.004 0.000 0.207 73 L C 2.293 179.169 176.870 0.009 0.000 1.078 73 L CA 1.737 56.583 54.840 0.010 0.000 0.749 73 L CB -0.451 41.613 42.059 0.008 0.000 0.901 73 L HN 0.123 nan 8.230 nan 0.000 0.433 74 L N -1.136 120.091 121.223 0.007 0.000 2.079 74 L HA -0.267 4.075 4.340 0.004 0.000 0.210 74 L C 2.489 179.362 176.870 0.004 0.000 1.081 74 L CA 1.274 56.116 54.840 0.005 0.000 0.752 74 L CB -0.522 41.539 42.059 0.003 0.000 0.896 74 L HN 0.319 nan 8.230 nan 0.000 0.433 75 L N -0.805 120.422 121.223 0.007 0.000 2.191 75 L HA -0.239 4.103 4.340 0.004 0.000 0.212 75 L C 2.358 179.236 176.870 0.013 0.000 1.103 75 L CA 1.132 55.976 54.840 0.006 0.000 0.769 75 L CB -0.322 41.744 42.059 0.012 0.000 0.908 75 L HN 0.391 nan 8.230 nan 0.000 0.438 76 Q N -0.950 118.861 119.800 0.019 0.000 2.432 76 Q HA 0.084 4.426 4.340 0.004 0.000 0.205 76 Q C 0.458 176.471 176.000 0.023 0.000 0.945 76 Q CA 0.123 55.943 55.803 0.027 0.000 0.924 76 Q CB 0.203 28.956 28.738 0.026 0.000 1.016 76 Q HN 0.477 nan 8.270 nan 0.000 0.503 77 M N 1.149 120.757 119.600 0.013 0.000 2.242 77 M HA 0.124 4.607 4.480 0.004 0.000 0.344 77 M C -0.077 176.229 176.300 0.009 0.000 1.140 77 M CA -0.357 54.950 55.300 0.010 0.000 1.160 77 M CB 0.714 33.317 32.600 0.005 0.000 1.491 77 M HN -0.033 nan 8.290 nan 0.000 0.459 78 I N 4.861 125.438 120.570 0.012 0.000 2.517 78 I HA 0.139 4.311 4.170 0.004 0.000 0.285 78 I C -1.835 174.282 176.117 -0.000 0.000 1.106 78 I CA -2.347 58.960 61.300 0.011 0.000 1.402 78 I CB -0.641 37.368 38.000 0.015 0.000 1.399 78 I HN 0.330 nan 8.210 nan 0.000 0.535 79 P HA 0.110 nan 4.420 nan 0.000 0.276 79 P C -0.424 176.867 177.300 -0.014 0.000 1.252 79 P CA -0.744 62.346 63.100 -0.017 0.000 0.802 79 P CB 1.410 33.091 31.700 -0.032 0.000 1.035 80 L N 3.095 124.309 121.223 -0.014 0.000 2.385 80 L HA 0.196 4.538 4.340 0.004 0.000 0.285 80 L C 0.578 177.436 176.870 -0.020 0.000 1.125 80 L CA -0.038 54.793 54.840 -0.014 0.000 0.890 80 L CB -0.902 41.150 42.059 -0.011 0.000 1.251 80 L HN 0.408 nan 8.230 nan 0.000 0.445 81 R N 3.154 123.640 120.500 -0.022 0.000 2.615 81 R HA 0.604 4.946 4.340 0.004 0.000 0.270 81 R C 0.085 176.369 176.300 -0.027 0.000 1.081 81 R CA 0.076 56.159 56.100 -0.029 0.000 1.154 81 R CB 0.940 31.221 30.300 -0.032 0.000 1.063 81 R HN 0.847 nan 8.270 nan 0.000 0.519 82 G N 0.311 109.093 108.800 -0.031 0.000 2.308 82 G HA2 -0.094 3.868 3.960 0.004 0.000 0.182 82 G HA3 -0.094 3.868 3.960 0.004 0.000 0.182 82 G C 0.139 175.023 174.900 -0.027 0.000 1.488 82 G CA -0.460 44.623 45.100 -0.027 0.000 1.144 82 G HN 0.838 nan 8.290 nan 0.000 0.608 83 C N 1.094 120.376 119.300 -0.031 0.000 2.594 83 C HA 0.565 5.027 4.460 0.004 0.000 0.265 83 C C 1.242 176.221 174.990 -0.019 0.000 1.351 83 C CA -0.429 58.572 59.018 -0.029 0.000 1.744 83 C CB -1.230 26.486 27.740 -0.040 0.000 1.890 83 C HN 0.562 nan 8.230 nan 0.000 0.551 84 I N 2.716 123.276 120.570 -0.018 0.000 2.371 84 I HA 0.181 4.354 4.170 0.004 0.000 0.290 84 I C 1.315 177.423 176.117 -0.016 0.000 1.028 84 I CA 0.212 61.504 61.300 -0.014 0.000 1.345 84 I CB 0.860 38.848 38.000 -0.020 0.000 1.407 84 I HN 0.165 nan 8.210 nan 0.000 0.501 85 D N 3.971 124.364 120.400 -0.012 0.000 2.106 85 D HA -0.243 4.400 4.640 0.004 0.000 0.191 85 D C 0.607 176.898 176.300 -0.016 0.000 0.997 85 D CA 1.719 55.712 54.000 -0.012 0.000 0.834 85 D CB 0.251 41.047 40.800 -0.008 0.000 0.956 85 D HN 0.584 nan 8.370 nan 0.000 0.448 86 D N -1.494 118.893 120.400 -0.022 0.000 2.846 86 D HA 0.225 4.868 4.640 0.004 0.000 0.279 86 D C 0.011 176.287 176.300 -0.040 0.000 1.222 86 D CA -0.326 53.659 54.000 -0.025 0.000 0.769 86 D CB -0.020 40.767 40.800 -0.021 0.000 1.299 86 D HN 0.136 nan 8.370 nan 0.000 0.537 87 R N -0.066 120.408 120.500 -0.044 0.000 1.680 87 R HA -0.199 4.143 4.340 0.004 0.000 0.092 87 R C 0.002 176.218 176.300 -0.139 0.000 0.930 87 R CA 1.203 57.267 56.100 -0.059 0.000 1.943 87 R CB -1.539 28.738 30.300 -0.039 0.000 0.490 87 R HN 0.320 nan 8.270 nan 0.000 0.707 88 I N 3.123 123.591 120.570 -0.169 0.000 2.362 88 I HA 0.344 4.517 4.170 0.004 0.000 0.289 88 I C -2.083 173.959 176.117 -0.124 0.000 0.994 88 I CA -3.123 57.990 61.300 -0.311 0.000 1.158 88 I CB 0.855 38.702 38.000 -0.256 0.000 1.315 88 I HN -0.065 nan 8.210 nan 0.000 0.451 89 P HA 0.116 nan 4.420 nan 0.000 0.266 89 P C 0.967 178.333 177.300 0.110 0.000 1.195 89 P CA 0.090 63.231 63.100 0.069 0.000 0.768 89 P CB 0.558 32.349 31.700 0.152 0.000 0.838 90 T N -2.253 112.332 114.554 0.050 0.000 3.051 90 T HA 0.030 4.382 4.350 0.004 0.000 0.255 90 T C 0.484 175.201 174.700 0.028 0.000 1.085 90 T CA 0.146 62.250 62.100 0.007 0.000 1.109 90 T CB -0.444 68.416 68.868 -0.013 0.000 0.921 90 T HN 0.302 nan 8.240 nan 0.000 0.488 91 D N 2.630 123.076 120.400 0.077 0.000 2.348 91 D HA 0.279 4.922 4.640 0.004 0.000 0.253 91 D C -1.613 174.774 176.300 0.144 0.000 1.161 91 D CA -2.274 51.778 54.000 0.086 0.000 0.876 91 D CB 1.595 42.449 40.800 0.089 0.000 1.160 91 D HN -0.058 nan 8.370 nan 0.000 0.459 92 P HA -0.163 nan 4.420 nan 0.000 0.216 92 P C 1.073 178.487 177.300 0.189 0.000 1.153 92 P CA 1.427 64.614 63.100 0.146 0.000 0.858 92 P CB 0.145 31.889 31.700 0.073 0.000 0.789 93 T N -1.171 113.476 114.554 0.155 0.000 2.746 93 T HA -0.133 4.219 4.350 0.004 0.000 0.267 93 T C 1.806 176.675 174.700 0.280 0.000 1.039 93 T CA 1.470 63.677 62.100 0.178 0.000 1.142 93 T CB -0.711 68.253 68.868 0.159 0.000 0.866 93 T HN 0.109 nan 8.240 nan 0.000 0.444 94 M N -0.178 119.580 119.600 0.264 0.000 2.156 94 M HA 0.109 4.591 4.480 0.004 0.000 0.264 94 M C 2.052 178.542 176.300 0.318 0.000 1.067 94 M CA 1.176 56.661 55.300 0.309 0.000 1.131 94 M CB -0.443 32.265 32.600 0.181 0.000 1.368 94 M HN 0.154 nan 8.290 nan 0.000 0.416 95 F N 1.747 121.788 119.950 0.153 0.000 2.087 95 F HA -0.301 4.223 4.527 -0.004 0.000 0.299 95 F C 2.415 178.306 175.800 0.152 0.000 1.100 95 F CA 1.756 59.843 58.000 0.145 0.000 1.226 95 F CB -0.210 38.840 39.000 0.082 0.000 0.983 95 F HN 0.002 nan 8.300 nan 0.000 0.479 96 R N -0.009 120.535 120.500 0.072 0.000 2.133 96 R HA -0.231 4.111 4.340 0.004 0.000 0.247 96 R C 2.176 178.282 176.300 -0.324 0.000 1.151 96 R CA 1.886 57.889 56.100 -0.162 0.000 0.971 96 R CB -1.781 28.361 30.300 -0.263 0.000 0.866 96 R HN 0.387 nan 8.270 nan 0.000 0.447 97 F N -0.849 119.074 119.950 -0.045 0.000 2.186 97 F HA -0.165 4.363 4.527 0.001 0.000 0.299 97 F C 2.406 178.148 175.800 -0.096 0.000 1.090 97 F CA 1.025 58.998 58.000 -0.044 0.000 1.307 97 F CB -0.728 38.270 39.000 -0.003 0.000 1.019 97 F HN 0.012 nan 8.300 nan 0.000 0.489 98 Y N 1.142 121.352 120.300 -0.150 0.000 2.181 98 Y HA -0.236 4.319 4.550 0.008 0.000 0.288 98 Y C 2.456 178.134 175.900 -0.370 0.000 1.146 98 Y CA 1.952 59.884 58.100 -0.280 0.000 1.164 98 Y CB -0.550 37.672 38.460 -0.396 0.000 0.982 98 Y HN 0.167 nan 8.280 nan 0.000 0.515 99 E N -0.106 119.756 120.200 -0.562 0.000 2.110 99 E HA -0.249 4.103 4.350 0.004 0.000 0.193 99 E C 2.074 178.527 176.600 -0.245 0.000 0.988 99 E CA 1.585 57.734 56.400 -0.417 0.000 0.804 99 E CB -0.222 29.336 29.700 -0.237 0.000 0.745 99 E HN 0.587 nan 8.360 nan 0.000 0.458 100 M N 0.220 119.723 119.600 -0.162 0.000 2.149 100 M HA -0.194 4.289 4.480 0.004 0.000 0.261 100 M C 2.172 178.463 176.300 -0.015 0.000 1.064 100 M CA 1.279 56.570 55.300 -0.014 0.000 1.102 100 M CB -0.131 32.477 32.600 0.013 0.000 1.369 100 M HN 0.218 nan 8.290 nan 0.000 0.408 101 L N -0.811 120.320 121.223 -0.154 0.000 2.109 101 L HA -0.160 4.183 4.340 0.004 0.000 0.207 101 L C 2.653 179.369 176.870 -0.257 0.000 1.086 101 L CA 0.779 55.507 54.840 -0.187 0.000 0.760 101 L CB -0.745 41.162 42.059 -0.253 0.000 0.910 101 L HN 0.337 nan 8.230 nan 0.000 0.437 102 Q N -0.194 119.369 119.800 -0.394 0.000 2.167 102 Q HA -0.118 4.225 4.340 0.004 0.000 0.202 102 Q C 2.298 178.179 176.000 -0.198 0.000 0.970 102 Q CA 1.255 56.875 55.803 -0.305 0.000 0.855 102 Q CB -0.025 28.541 28.738 -0.286 0.000 0.911 102 Q HN 0.405 nan 8.270 nan 0.000 0.438 103 V N -1.216 118.575 119.914 -0.205 0.000 2.379 103 V HA -0.153 3.970 4.120 0.004 0.000 0.243 103 V C 1.273 177.129 176.094 -0.398 0.000 1.035 103 V CA 1.355 63.466 62.300 -0.315 0.000 1.035 103 V CB -0.394 31.200 31.823 -0.382 0.000 0.673 103 V HN 0.259 nan 8.190 nan 0.000 0.457 104 Y N 0.443 120.696 120.300 -0.080 0.000 2.467 104 Y HA 0.354 4.906 4.550 0.004 0.000 0.250 104 Y C 2.242 178.106 175.900 -0.060 0.000 1.155 104 Y CA 0.306 58.372 58.100 -0.057 0.000 1.249 104 Y CB 0.103 38.536 38.460 -0.046 0.000 1.146 104 Y HN 0.227 nan 8.280 nan 0.000 0.524 105 G N 0.425 109.239 108.800 0.024 0.000 2.476 105 G HA2 -0.341 3.622 3.960 0.004 0.000 0.218 105 G HA3 -0.341 3.622 3.960 0.004 0.000 0.218 105 G C 1.775 176.677 174.900 0.003 0.000 1.164 105 G CA 1.952 47.047 45.100 -0.008 0.000 0.768 105 G HN 0.423 nan 8.290 nan 0.000 0.560 106 T N -2.067 112.486 114.554 -0.002 0.000 2.951 106 T HA -0.028 4.324 4.350 0.004 0.000 0.268 106 T C 2.295 177.012 174.700 0.028 0.000 1.073 106 T CA 1.817 63.923 62.100 0.009 0.000 1.134 106 T CB -0.449 68.420 68.868 0.001 0.000 0.884 106 T HN 0.161 nan 8.240 nan 0.000 0.479 107 T N 2.393 116.981 114.554 0.056 0.000 2.777 107 T HA 0.170 4.522 4.350 0.004 0.000 0.266 107 T C 1.883 176.619 174.700 0.061 0.000 1.040 107 T CA 0.854 63.006 62.100 0.086 0.000 1.141 107 T CB -0.477 68.507 68.868 0.192 0.000 0.868 107 T HN 0.276 nan 8.240 nan 0.000 0.444 108 L N 0.925 122.181 121.223 0.056 0.000 2.042 108 L HA -0.158 4.184 4.340 0.004 0.000 0.210 108 L C 2.691 179.533 176.870 -0.046 0.000 1.076 108 L CA 1.525 56.371 54.840 0.010 0.000 0.749 108 L CB -0.491 41.571 42.059 0.006 0.000 0.893 108 L HN 0.241 nan 8.230 nan 0.000 0.432 109 K N 0.381 120.744 120.400 -0.061 0.000 2.002 109 K HA -0.203 4.119 4.320 0.004 0.000 0.209 109 K C 2.163 178.656 176.600 -0.179 0.000 1.048 109 K CA 1.467 57.657 56.287 -0.160 0.000 0.930 109 K CB -0.152 32.317 32.500 -0.050 0.000 0.714 109 K HN 0.241 nan 8.250 nan 0.000 0.438 110 A N 1.417 124.228 122.820 -0.014 0.000 1.883 110 A HA -0.128 4.194 4.320 0.004 0.000 0.217 110 A C 2.163 179.773 177.584 0.042 0.000 1.186 110 A CA 1.487 53.556 52.037 0.053 0.000 0.624 110 A CB -0.613 18.422 19.000 0.058 0.000 0.822 110 A HN 0.361 nan 8.150 nan 0.000 0.444 111 L N -0.791 120.445 121.223 0.022 0.000 2.179 111 L HA -0.084 4.259 4.340 0.004 0.000 0.208 111 L C 2.474 179.384 176.870 0.067 0.000 1.096 111 L CA 0.540 55.402 54.840 0.036 0.000 0.779 111 L CB -0.458 41.621 42.059 0.035 0.000 0.922 111 L HN 0.229 nan 8.230 nan 0.000 0.443 112 V N -0.479 119.455 119.914 0.033 0.000 2.295 112 V HA -0.306 3.817 4.120 0.004 0.000 0.246 112 V C 2.569 178.734 176.094 0.119 0.000 1.049 112 V CA 1.710 64.070 62.300 0.101 0.000 1.024 112 V CB -0.730 31.028 31.823 -0.108 0.000 0.648 112 V HN 0.449 nan 8.190 nan 0.000 0.447 113 H N -0.190 118.950 119.070 0.117 0.000 2.353 113 H HA -0.146 4.412 4.556 0.003 0.000 0.300 113 H C 2.327 177.688 175.328 0.054 0.000 1.090 113 H CA 1.861 57.965 56.048 0.093 0.000 1.327 113 H CB -0.201 29.605 29.762 0.074 0.000 1.383 113 H HN 0.592 nan 8.280 nan 0.000 0.508 114 E N 1.214 121.499 120.200 0.142 0.000 2.051 114 E HA -0.152 4.201 4.350 0.004 0.000 0.192 114 E C 1.842 178.425 176.600 -0.029 0.000 0.991 114 E CA 1.215 57.647 56.400 0.053 0.000 0.799 114 E CB 0.186 29.904 29.700 0.030 0.000 0.748 114 E HN 0.350 nan 8.360 nan 0.000 0.449 115 K N -1.189 119.165 120.400 -0.076 0.000 2.167 115 K HA -0.028 4.295 4.320 0.004 0.000 0.203 115 K C 1.534 177.825 176.600 -0.515 0.000 1.052 115 K CA 1.097 57.189 56.287 -0.325 0.000 0.956 115 K CB 0.124 32.344 32.500 -0.466 0.000 0.735 115 K HN 0.158 nan 8.250 nan 0.000 0.451 116 F N -0.832 118.952 119.950 -0.277 0.000 2.549 116 F HA 0.285 4.815 4.527 0.005 0.000 0.275 116 F C 1.104 176.622 175.800 -0.471 0.000 0.990 116 F CA 0.322 57.948 58.000 -0.623 0.000 1.274 116 F CB 0.922 39.185 39.000 -1.227 0.000 1.064 116 F HN 0.092 nan 8.300 nan 0.000 0.715 117 G N -0.086 108.743 108.800 0.049 0.000 2.334 117 G HA2 -0.002 3.960 3.960 0.004 0.000 0.315 117 G HA3 -0.002 3.960 3.960 0.004 0.000 0.315 117 G C -1.868 173.275 174.900 0.405 0.000 1.284 117 G CA -0.979 44.250 45.100 0.215 0.000 0.985 117 G HN -0.033 nan 8.290 nan 0.000 0.504 118 D N 0.391 120.951 120.400 0.267 0.000 2.423 118 D HA 0.566 5.208 4.640 0.004 0.000 0.238 118 D C 1.016 177.530 176.300 0.357 0.000 1.142 118 D CA 2.405 56.508 54.000 0.172 0.000 0.884 118 D CB 0.883 41.690 40.800 0.011 0.000 1.199 118 D HN 1.890 nan 8.370 nan 0.000 0.438 119 G N 1.157 110.163 108.800 0.343 0.000 2.236 119 G HA2 0.126 4.089 3.960 0.004 0.000 0.231 119 G HA3 0.126 4.089 3.960 0.004 0.000 0.231 119 G C -0.833 174.206 174.900 0.232 0.000 1.334 119 G CA -0.171 45.053 45.100 0.206 0.000 1.137 119 G HN 0.894 nan 8.290 nan 0.000 0.482 120 I N -2.463 118.164 120.570 0.094 0.000 3.191 120 I HA 0.806 4.978 4.170 0.004 0.000 0.313 120 I C -0.736 175.383 176.117 0.003 0.000 1.193 120 I CA -1.625 59.697 61.300 0.038 0.000 0.968 120 I CB 2.095 40.084 38.000 -0.018 0.000 1.262 120 I HN 0.450 nan 8.210 nan 0.000 0.456 121 I N 2.376 122.906 120.570 -0.067 0.000 2.325 121 I HA 0.245 4.418 4.170 0.004 0.000 0.291 121 I C 0.705 176.779 176.117 -0.071 0.000 1.019 121 I CA 0.039 61.281 61.300 -0.098 0.000 1.302 121 I CB 0.996 38.916 38.000 -0.132 0.000 1.401 121 I HN 0.715 nan 8.210 nan 0.000 0.485 122 S N 4.462 120.136 115.700 -0.043 0.000 2.549 122 S HA 0.287 4.759 4.470 0.004 0.000 0.286 122 S C 1.075 175.620 174.600 -0.092 0.000 1.314 122 S CA -0.078 58.096 58.200 -0.043 0.000 1.062 122 S CB 0.721 63.921 63.200 0.001 0.000 0.865 122 S HN 0.739 nan 8.310 nan 0.000 0.498 123 A N 5.219 127.921 122.820 -0.196 0.000 2.275 123 A HA 0.264 4.587 4.320 0.004 0.000 0.212 123 A C 1.275 178.766 177.584 -0.155 0.000 1.201 123 A CA 0.001 51.786 52.037 -0.420 0.000 0.843 123 A CB -0.210 18.556 19.000 -0.390 0.000 0.873 123 A HN 0.779 nan 8.150 nan 0.000 0.492 124 I N -1.081 119.492 120.570 0.006 0.000 3.345 124 I HA 0.072 4.245 4.170 0.004 0.000 0.258 124 I C 0.423 176.620 176.117 0.134 0.000 1.134 124 I CA 0.467 61.808 61.300 0.068 0.000 1.457 124 I CB -0.967 37.045 38.000 0.020 0.000 1.425 124 I HN 0.276 nan 8.210 nan 0.000 0.461 125 N N 2.223 120.988 118.700 0.109 0.000 2.605 125 N HA 0.099 4.841 4.740 0.004 0.000 0.258 125 N C -1.466 174.158 175.510 0.190 0.000 1.156 125 N CA 0.139 53.251 53.050 0.104 0.000 1.008 125 N CB -0.427 38.092 38.487 0.053 0.000 1.354 125 N HN 0.059 nan 8.380 nan 0.000 0.509 126 F N 2.240 122.187 119.950 -0.005 0.000 2.672 126 F HA 0.405 4.936 4.527 0.007 0.000 0.311 126 F C -1.622 174.181 175.800 0.006 0.000 1.113 126 F CA -0.861 57.136 58.000 -0.004 0.000 0.996 126 F CB 1.054 40.049 39.000 -0.007 0.000 1.286 126 F HN 0.300 nan 8.300 nan 0.000 0.441 127 K N 5.368 125.181 120.400 -0.978 0.000 2.512 127 K HA 0.834 5.157 4.320 0.004 0.000 0.263 127 K C -2.430 173.511 176.600 -1.099 0.000 0.966 127 K CA -1.099 54.725 56.287 -0.772 0.000 0.851 127 K CB 2.963 35.264 32.500 -0.332 0.000 1.395 127 K HN 0.844 nan 8.250 nan 0.000 0.440 128 L N 1.800 122.696 121.223 -0.546 0.000 2.436 128 L HA 0.532 4.875 4.340 0.004 0.000 0.268 128 L C -1.927 174.855 176.870 -0.147 0.000 0.974 128 L CA -0.178 54.477 54.840 -0.309 0.000 0.826 128 L CB 1.800 43.808 42.059 -0.086 0.000 1.291 128 L HN 0.995 nan 8.230 nan 0.000 0.406 129 D N 3.706 124.042 120.400 -0.107 0.000 2.547 129 D HA 0.467 5.109 4.640 0.004 0.000 0.231 129 D C -1.547 174.732 176.300 -0.034 0.000 1.099 129 D CA -0.512 53.452 54.000 -0.061 0.000 0.901 129 D CB 2.669 43.436 40.800 -0.054 0.000 1.478 129 D HN 0.327 nan 8.370 nan 0.000 0.471 130 V N 1.057 120.959 119.914 -0.019 0.000 2.407 130 V HA 0.364 4.487 4.120 0.004 0.000 0.291 130 V C -0.140 175.962 176.094 0.012 0.000 1.018 130 V CA -0.694 61.608 62.300 0.003 0.000 0.842 130 V CB 1.458 33.282 31.823 0.001 0.000 0.996 130 V HN 0.434 nan 8.190 nan 0.000 0.426 131 K N 3.590 124.002 120.400 0.020 0.000 2.259 131 K HA 0.578 4.900 4.320 0.004 0.000 0.249 131 K C -0.734 175.882 176.600 0.028 0.000 0.942 131 K CA -0.940 55.358 56.287 0.019 0.000 0.816 131 K CB 2.977 35.484 32.500 0.012 0.000 1.155 131 K HN 0.509 nan 8.250 nan 0.000 0.428 132 K N 2.243 122.659 120.400 0.026 0.000 2.159 132 K HA 0.412 4.734 4.320 0.004 0.000 0.266 132 K C -1.279 175.334 176.600 0.021 0.000 0.975 132 K CA -0.528 55.776 56.287 0.028 0.000 0.865 132 K CB 1.227 33.745 32.500 0.030 0.000 1.087 132 K HN 0.333 nan 8.250 nan 0.000 0.446 133 V N 2.563 122.489 119.914 0.020 0.000 2.808 133 V HA 0.382 4.505 4.120 0.004 0.000 0.308 133 V C -0.490 175.613 176.094 0.015 0.000 1.099 133 V CA -1.168 61.141 62.300 0.015 0.000 0.920 133 V CB 1.662 33.493 31.823 0.013 0.000 1.014 133 V HN 1.014 nan 8.190 nan 0.000 0.425 134 A N 2.465 125.292 122.820 0.012 0.000 2.498 134 A HA 0.340 4.662 4.320 0.004 0.000 0.239 134 A C 0.055 177.645 177.584 0.010 0.000 1.068 134 A CA 0.183 52.227 52.037 0.011 0.000 0.766 134 A CB 0.079 19.085 19.000 0.010 0.000 1.003 134 A HN 0.840 nan 8.150 nan 0.000 0.497 135 D N 2.570 122.976 120.400 0.010 0.000 2.295 135 D HA 0.315 4.957 4.640 0.004 0.000 0.248 135 D C -1.642 174.662 176.300 0.007 0.000 1.154 135 D CA -1.828 52.177 54.000 0.009 0.000 0.857 135 D CB 1.351 42.156 40.800 0.009 0.000 1.117 135 D HN 0.140 nan 8.370 nan 0.000 0.468 136 P HA -0.118 nan 4.420 nan 0.000 0.218 136 P C 0.362 177.665 177.300 0.005 0.000 1.146 136 P CA 1.097 64.201 63.100 0.005 0.000 0.813 136 P CB 0.269 31.971 31.700 0.004 0.000 0.778 137 E N -0.951 119.252 120.200 0.006 0.000 2.502 137 E HA 0.301 4.653 4.350 0.004 0.000 0.194 137 E C 0.613 177.217 176.600 0.006 0.000 1.062 137 E CA 0.107 56.510 56.400 0.006 0.000 0.867 137 E CB -0.160 29.543 29.700 0.006 0.000 0.888 137 E HN 0.154 nan 8.360 nan 0.000 0.510 138 G N -0.092 108.712 108.800 0.007 0.000 2.742 138 G HA2 0.258 4.221 3.960 0.004 0.000 0.686 138 G HA3 0.258 4.221 3.960 0.004 0.000 0.686 138 G C 0.134 175.039 174.900 0.009 0.000 1.220 138 G CA -0.619 44.486 45.100 0.008 0.000 0.783 138 G HN 0.553 nan 8.290 nan 0.000 0.646 139 G N 0.856 109.662 108.800 0.010 0.000 2.587 139 G HA2 0.385 4.347 3.960 0.004 0.000 0.212 139 G HA3 0.385 4.347 3.960 0.004 0.000 0.212 139 G C -0.531 174.377 174.900 0.013 0.000 1.327 139 G CA 0.377 45.484 45.100 0.012 0.000 0.898 139 G HN 1.547 nan 8.290 nan 0.000 0.551 140 E N 0.447 120.657 120.200 0.016 0.000 2.288 140 E HA 0.662 5.014 4.350 0.004 0.000 0.268 140 E C 0.082 176.694 176.600 0.019 0.000 0.885 140 E CA -0.680 55.731 56.400 0.018 0.000 0.767 140 E CB 2.072 31.786 29.700 0.023 0.000 1.220 140 E HN 0.662 nan 8.360 nan 0.000 0.427 141 R N 0.331 120.843 120.500 0.020 0.000 2.807 141 R HA 0.798 5.141 4.340 0.004 0.000 0.276 141 R C -0.740 175.579 176.300 0.031 0.000 0.979 141 R CA -1.075 55.038 56.100 0.022 0.000 0.928 141 R CB 2.093 32.403 30.300 0.016 0.000 1.191 141 R HN 0.501 nan 8.270 nan 0.000 0.471 142 A N 1.566 124.411 122.820 0.042 0.000 2.304 142 A HA 0.538 4.861 4.320 0.004 0.000 0.323 142 A C -0.539 177.078 177.584 0.056 0.000 1.195 142 A CA -0.635 51.438 52.037 0.059 0.000 0.826 142 A CB 1.219 20.277 19.000 0.096 0.000 1.184 142 A HN 0.386 nan 8.150 nan 0.000 0.496 143 V N 4.280 124.222 119.914 0.047 0.000 2.311 143 V HA 0.305 4.427 4.120 0.004 0.000 0.275 143 V C -0.439 175.682 176.094 0.046 0.000 1.022 143 V CA 0.035 62.358 62.300 0.038 0.000 0.830 143 V CB 0.582 32.418 31.823 0.020 0.000 1.012 143 V HN 0.712 nan 8.190 nan 0.000 0.452 144 I N 4.119 124.731 120.570 0.069 0.000 2.330 144 I HA 0.368 4.540 4.170 0.004 0.000 0.289 144 I C 0.377 176.521 176.117 0.045 0.000 1.001 144 I CA 0.174 61.515 61.300 0.068 0.000 1.193 144 I CB 1.786 39.868 38.000 0.138 0.000 1.345 144 I HN 0.470 nan 8.210 nan 0.000 0.461 145 T N 7.563 122.122 114.554 0.008 0.000 2.758 145 T HA 0.553 4.905 4.350 0.004 0.000 0.285 145 T C -0.178 174.505 174.700 -0.029 0.000 0.981 145 T CA -0.439 61.655 62.100 -0.009 0.000 0.965 145 T CB 0.582 69.431 68.868 -0.031 0.000 0.927 145 T HN 0.258 nan 8.240 nan 0.000 0.448 146 L N 3.660 124.898 121.223 0.026 0.000 2.287 146 L HA 0.537 4.879 4.340 0.004 0.000 0.287 146 L C -0.169 176.724 176.870 0.037 0.000 1.022 146 L CA -0.795 54.099 54.840 0.091 0.000 0.814 146 L CB 1.129 43.356 42.059 0.280 0.000 1.217 146 L HN 0.522 nan 8.230 nan 0.000 0.420 147 D N 3.035 123.328 120.400 -0.179 0.000 2.420 147 D HA 0.509 5.151 4.640 0.004 0.000 0.255 147 D C -0.382 175.904 176.300 -0.024 0.000 1.185 147 D CA -0.140 53.798 54.000 -0.104 0.000 0.904 147 D CB 1.689 42.388 40.800 -0.169 0.000 1.102 147 D HN 0.595 nan 8.370 nan 0.000 0.534 148 G N 2.037 110.934 108.800 0.162 0.000 2.524 148 G HA2 0.443 4.406 3.960 0.004 0.000 0.310 148 G HA3 0.443 4.406 3.960 0.004 0.000 0.310 148 G C -0.580 174.371 174.900 0.086 0.000 1.279 148 G CA -0.857 44.382 45.100 0.232 0.000 0.974 148 G HN 0.307 nan 8.290 nan 0.000 0.484 149 K N 0.423 120.868 120.400 0.075 0.000 2.401 149 K HA 0.195 4.518 4.320 0.004 0.000 0.278 149 K C -0.561 176.044 176.600 0.008 0.000 1.018 149 K CA -0.430 55.884 56.287 0.046 0.000 0.981 149 K CB 0.251 32.773 32.500 0.036 0.000 0.933 149 K HN 0.453 nan 8.250 nan 0.000 0.477 150 Y N 5.700 125.915 120.300 -0.141 0.000 2.402 150 Y HA 0.267 4.819 4.550 0.003 0.000 0.333 150 Y C -1.076 174.786 175.900 -0.064 0.000 1.076 150 Y CA -0.615 57.359 58.100 -0.210 0.000 1.299 150 Y CB 0.474 38.783 38.460 -0.252 0.000 1.197 150 Y HN 0.314 nan 8.280 nan 0.000 0.517 151 L N 9.943 130.822 121.223 -0.572 0.000 2.298 151 L HA 0.412 4.754 4.340 0.004 0.000 0.284 151 L C -2.409 173.944 176.870 -0.860 0.000 1.013 151 L CA -2.014 52.474 54.840 -0.587 0.000 0.824 151 L CB 1.377 43.281 42.059 -0.259 0.000 1.221 151 L HN 0.604 nan 8.230 nan 0.000 0.418 152 P HA 0.142 nan 4.420 nan 0.000 0.275 152 P C -0.388 176.830 177.300 -0.136 0.000 1.228 152 P CA -0.232 62.594 63.100 -0.458 0.000 0.786 152 P CB 1.128 32.719 31.700 -0.181 0.000 0.927 153 T N 3.574 118.127 114.554 -0.001 0.000 2.733 153 T HA 0.304 4.656 4.350 0.004 0.000 0.294 153 T C 0.074 174.814 174.700 0.067 0.000 0.956 153 T CA -0.227 61.898 62.100 0.042 0.000 0.987 153 T CB 0.323 69.227 68.868 0.059 0.000 0.920 153 T HN 0.284 nan 8.240 nan 0.000 0.470 154 K N 3.216 123.665 120.400 0.081 0.000 2.328 154 K HA 0.594 4.916 4.320 0.004 0.000 0.246 154 K C -2.386 174.287 176.600 0.121 0.000 0.955 154 K CA -1.937 54.403 56.287 0.089 0.000 0.817 154 K CB 1.083 33.633 32.500 0.084 0.000 1.208 154 K HN 0.316 nan 8.250 nan 0.000 0.432 155 P HA 0.111 nan 4.420 nan 0.000 0.269 155 P C -1.077 176.284 177.300 0.102 0.000 1.215 155 P CA -0.178 62.918 63.100 -0.007 0.000 0.780 155 P CB 0.263 31.936 31.700 -0.045 0.000 0.898 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574