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 2iv1_1_I DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYQFYEM 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 0.006 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.594 125.169 120.570 0.008 0.000 2.815 2 I HA 0.163 4.335 4.170 0.004 0.000 0.291 2 I C -0.632 175.490 176.117 0.008 0.000 1.209 2 I CA 0.623 61.929 61.300 0.010 0.000 1.431 2 I CB 0.297 38.303 38.000 0.011 0.000 1.351 2 I HN 0.608 nan 8.210 nan 0.000 0.585 3 Q N 5.909 125.715 119.800 0.010 0.000 2.372 3 Q HA 0.475 4.817 4.340 0.004 0.000 0.273 3 Q C -1.185 174.819 176.000 0.007 0.000 1.078 3 Q CA -0.744 55.063 55.803 0.007 0.000 0.806 3 Q CB 2.177 30.919 28.738 0.007 0.000 1.332 3 Q HN 0.742 nan 8.270 nan 0.000 0.435 4 S N 0.884 116.586 115.700 0.004 0.000 2.569 4 S HA 0.618 5.090 4.470 0.004 0.000 0.280 4 S C -0.534 174.067 174.600 0.000 0.000 1.111 4 S CA -0.889 57.312 58.200 0.003 0.000 0.887 4 S CB 2.354 65.555 63.200 0.003 0.000 1.095 4 S HN 0.361 nan 8.310 nan 0.000 0.476 5 Q N 1.027 120.826 119.800 -0.002 0.000 2.227 5 Q HA 0.486 4.828 4.340 0.004 0.000 0.245 5 Q C 0.672 176.669 176.000 -0.005 0.000 0.926 5 Q CA -0.475 55.326 55.803 -0.004 0.000 0.895 5 Q CB 1.687 30.421 28.738 -0.006 0.000 1.230 5 Q HN 0.931 nan 8.270 nan 0.000 0.450 6 I N -2.302 118.265 120.570 -0.005 0.000 4.327 6 I HA 0.338 4.510 4.170 0.004 0.000 0.331 6 I C 0.066 176.179 176.117 -0.006 0.000 1.348 6 I CA -0.240 61.056 61.300 -0.006 0.000 1.152 6 I CB 0.668 38.665 38.000 -0.004 0.000 1.151 6 I HN 0.251 nan 8.210 nan 0.000 0.410 7 N N 2.164 120.860 118.700 -0.007 0.000 2.504 7 N HA 0.270 5.012 4.740 0.004 0.000 0.280 7 N C 0.884 176.389 175.510 -0.009 0.000 1.052 7 N CA -0.820 52.226 53.050 -0.007 0.000 0.887 7 N CB 1.471 39.955 38.487 -0.006 0.000 1.323 7 N HN 0.280 nan 8.380 nan 0.000 0.509 8 R N 2.816 123.310 120.500 -0.010 0.000 2.159 8 R HA -0.064 4.278 4.340 0.004 0.000 0.237 8 R C 0.248 176.541 176.300 -0.011 0.000 1.131 8 R CA 1.006 57.099 56.100 -0.013 0.000 0.982 8 R CB -0.335 29.956 30.300 -0.015 0.000 0.868 8 R HN 0.357 nan 8.270 nan 0.000 0.453 9 N N 1.190 119.885 118.700 -0.009 0.000 2.272 9 N HA -0.106 4.636 4.740 0.004 0.000 0.185 9 N C 1.627 177.134 175.510 -0.006 0.000 1.014 9 N CA 1.050 54.096 53.050 -0.007 0.000 0.870 9 N CB -0.112 38.372 38.487 -0.005 0.000 0.975 9 N HN 0.253 nan 8.380 nan 0.000 0.433 10 I N 1.059 121.626 120.570 -0.006 0.000 2.163 10 I HA -0.164 4.008 4.170 0.004 0.000 0.240 10 I C 2.130 178.244 176.117 -0.005 0.000 1.081 10 I CA 1.110 62.408 61.300 -0.004 0.000 1.353 10 I CB -0.724 37.274 38.000 -0.004 0.000 1.054 10 I HN 0.099 nan 8.210 nan 0.000 0.407 11 R N 0.497 120.993 120.500 -0.008 0.000 2.115 11 R HA 0.007 4.349 4.340 0.004 0.000 0.226 11 R C 2.274 178.568 176.300 -0.009 0.000 1.100 11 R CA 0.721 56.815 56.100 -0.010 0.000 0.980 11 R CB -0.554 29.736 30.300 -0.017 0.000 0.875 11 R HN 0.401 nan 8.270 nan 0.000 0.445 12 L N 0.524 121.741 121.223 -0.009 0.000 2.109 12 L HA -0.152 4.190 4.340 0.004 0.000 0.207 12 L C 1.718 178.587 176.870 -0.001 0.000 1.086 12 L CA 1.115 55.951 54.840 -0.007 0.000 0.760 12 L CB -0.430 41.623 42.059 -0.009 0.000 0.910 12 L HN 0.030 nan 8.230 nan 0.000 0.437 13 D N 0.177 120.576 120.400 -0.001 0.000 2.144 13 D HA -0.183 4.459 4.640 0.004 0.000 0.199 13 D C 2.047 178.350 176.300 0.004 0.000 0.984 13 D CA 1.030 55.031 54.000 0.002 0.000 0.834 13 D CB -0.108 40.692 40.800 0.000 0.000 0.955 13 D HN 0.124 nan 8.370 nan 0.000 0.465 14 L N 0.847 122.072 121.223 0.003 0.000 2.046 14 L HA -0.048 4.294 4.340 0.004 0.000 0.208 14 L C 2.079 178.955 176.870 0.010 0.000 1.077 14 L CA 1.679 56.522 54.840 0.005 0.000 0.747 14 L CB -0.784 41.276 42.059 0.003 0.000 0.896 14 L HN -0.028 nan 8.230 nan 0.000 0.432 15 A N -0.625 122.201 122.820 0.010 0.000 1.908 15 A HA -0.240 4.082 4.320 0.004 0.000 0.218 15 A C 1.994 179.595 177.584 0.029 0.000 1.181 15 A CA 1.985 54.035 52.037 0.021 0.000 0.627 15 A CB -0.880 18.129 19.000 0.014 0.000 0.818 15 A HN 0.552 nan 8.150 nan 0.000 0.445 16 D N 0.072 120.484 120.400 0.020 0.000 2.117 16 D HA -0.063 4.579 4.640 0.004 0.000 0.197 16 D C 2.234 178.544 176.300 0.016 0.000 0.987 16 D CA 1.534 55.546 54.000 0.020 0.000 0.829 16 D CB -0.489 40.319 40.800 0.013 0.000 0.961 16 D HN 0.442 nan 8.370 nan 0.000 0.460 17 A N 0.820 123.647 122.820 0.012 0.000 1.902 17 A HA -0.131 4.191 4.320 0.004 0.000 0.217 17 A C 2.397 179.985 177.584 0.008 0.000 1.181 17 A CA 0.827 52.869 52.037 0.008 0.000 0.623 17 A CB -0.718 18.286 19.000 0.006 0.000 0.818 17 A HN 0.177 nan 8.150 nan 0.000 0.443 18 I N -0.274 120.305 120.570 0.015 0.000 2.208 18 I HA -0.272 3.900 4.170 0.004 0.000 0.245 18 I C 2.339 178.463 176.117 0.011 0.000 1.097 18 I CA 1.219 62.529 61.300 0.017 0.000 1.363 18 I CB -0.275 37.746 38.000 0.035 0.000 1.051 18 I HN 0.310 nan 8.210 nan 0.000 0.413 19 L N -0.330 120.909 121.223 0.027 0.000 2.141 19 L HA -0.213 4.129 4.340 0.004 0.000 0.209 19 L C 2.516 179.383 176.870 -0.006 0.000 1.094 19 L CA 0.770 55.622 54.840 0.021 0.000 0.763 19 L CB -0.466 41.627 42.059 0.057 0.000 0.908 19 L HN 0.292 nan 8.230 nan 0.000 0.437 20 L N -0.696 120.526 121.223 -0.001 0.000 2.027 20 L HA -0.179 4.163 4.340 0.004 0.000 0.206 20 L C 2.758 179.618 176.870 -0.017 0.000 1.074 20 L CA 1.891 56.727 54.840 -0.007 0.000 0.745 20 L CB -0.577 41.481 42.059 -0.002 0.000 0.898 20 L HN 0.147 nan 8.230 nan 0.000 0.433 21 S N -0.625 115.065 115.700 -0.017 0.000 2.359 21 S HA -0.311 4.161 4.470 0.004 0.000 0.224 21 S C 2.234 176.809 174.600 -0.040 0.000 1.035 21 S CA 1.915 60.101 58.200 -0.023 0.000 1.018 21 S CB -0.404 62.786 63.200 -0.017 0.000 0.876 21 S HN 0.523 nan 8.310 nan 0.000 0.448 22 K N 0.488 120.853 120.400 -0.059 0.000 2.044 22 K HA -0.126 4.196 4.320 0.004 0.000 0.210 22 K C 2.149 178.690 176.600 -0.098 0.000 1.049 22 K CA 1.478 57.702 56.287 -0.105 0.000 0.927 22 K CB -0.571 31.825 32.500 -0.174 0.000 0.713 22 K HN 0.424 nan 8.250 nan 0.000 0.443 23 A N 1.060 123.836 122.820 -0.073 0.000 1.930 23 A HA -0.135 4.187 4.320 0.004 0.000 0.217 23 A C 1.887 179.446 177.584 -0.041 0.000 1.175 23 A CA 1.561 53.565 52.037 -0.056 0.000 0.627 23 A CB -0.306 18.673 19.000 -0.034 0.000 0.815 23 A HN 0.321 nan 8.150 nan 0.000 0.443 24 K N -0.117 120.263 120.400 -0.034 0.000 2.097 24 K HA -0.101 4.221 4.320 0.004 0.000 0.206 24 K C 1.603 178.186 176.600 -0.029 0.000 1.049 24 K CA 1.569 57.841 56.287 -0.026 0.000 0.933 24 K CB -0.107 32.381 32.500 -0.020 0.000 0.717 24 K HN 0.396 nan 8.250 nan 0.000 0.442 25 K N 0.490 120.868 120.400 -0.037 0.000 2.444 25 K HA -0.044 4.278 4.320 0.004 0.000 0.193 25 K C -0.215 176.358 176.600 -0.045 0.000 1.024 25 K CA 0.283 56.548 56.287 -0.038 0.000 1.077 25 K CB 0.246 32.722 32.500 -0.040 0.000 0.833 25 K HN 0.029 nan 8.250 nan 0.000 0.517 26 D N 1.171 121.540 120.400 -0.052 0.000 2.708 26 D HA -0.173 4.469 4.640 0.004 0.000 0.236 26 D C -1.018 175.240 176.300 -0.070 0.000 1.146 26 D CA 0.571 54.538 54.000 -0.055 0.000 0.662 26 D CB -1.085 39.693 40.800 -0.036 0.000 1.059 26 D HN 0.150 nan 8.370 nan 0.000 0.428 27 L N 0.009 121.171 121.223 -0.102 0.000 2.375 27 L HA 0.526 4.868 4.340 0.004 0.000 0.268 27 L C 1.112 177.867 176.870 -0.191 0.000 1.058 27 L CA -0.595 54.172 54.840 -0.122 0.000 0.803 27 L CB 1.599 43.584 42.059 -0.123 0.000 1.212 27 L HN 0.211 nan 8.230 nan 0.000 0.451 28 S N -0.323 115.279 115.700 -0.164 0.000 2.638 28 S HA 0.421 4.894 4.470 0.004 0.000 0.298 28 S C 0.723 175.191 174.600 -0.221 0.000 1.111 28 S CA -0.690 57.400 58.200 -0.183 0.000 1.027 28 S CB 0.986 64.157 63.200 -0.048 0.000 1.064 28 S HN 0.441 nan 8.310 nan 0.000 0.525 29 F N 1.009 120.963 119.950 0.007 0.000 2.161 29 F HA -0.050 4.480 4.527 0.004 0.000 0.300 29 F C 2.849 178.655 175.800 0.011 0.000 1.089 29 F CA 1.494 59.498 58.000 0.007 0.000 1.282 29 F CB -0.705 38.298 39.000 0.005 0.000 1.010 29 F HN 0.787 nan 8.300 nan 0.000 0.485 30 A N 0.614 123.533 122.820 0.164 0.000 1.908 30 A HA -0.253 4.069 4.320 0.004 0.000 0.218 30 A C 2.154 179.776 177.584 0.064 0.000 1.181 30 A CA 1.966 54.064 52.037 0.102 0.000 0.627 30 A CB -0.928 18.116 19.000 0.074 0.000 0.818 30 A HN 0.578 nan 8.150 nan 0.000 0.445 31 E N -0.266 119.954 120.200 0.034 0.000 2.208 31 E HA -0.089 4.263 4.350 0.004 0.000 0.193 31 E C 1.806 178.418 176.600 0.020 0.000 0.988 31 E CA 1.047 57.456 56.400 0.016 0.000 0.828 31 E CB -0.399 29.298 29.700 -0.005 0.000 0.763 31 E HN 0.630 nan 8.360 nan 0.000 0.478 32 I N 1.728 122.313 120.570 0.025 0.000 2.315 32 I HA -0.182 3.990 4.170 0.004 0.000 0.248 32 I C 2.622 178.778 176.117 0.065 0.000 1.117 32 I CA 1.159 62.482 61.300 0.037 0.000 1.404 32 I CB -0.195 37.827 38.000 0.037 0.000 1.071 32 I HN 0.210 nan 8.210 nan 0.000 0.419 33 A N -0.350 122.523 122.820 0.089 0.000 2.016 33 A HA -0.142 4.180 4.320 0.004 0.000 0.217 33 A C 0.990 178.611 177.584 0.061 0.000 1.162 33 A CA 0.465 52.554 52.037 0.087 0.000 0.662 33 A CB -0.544 18.517 19.000 0.102 0.000 0.812 33 A HN 0.394 nan 8.150 nan 0.000 0.450 34 D N -1.373 119.056 120.400 0.049 0.000 2.417 34 D HA 0.381 5.023 4.640 0.004 0.000 0.250 34 D C 1.201 177.519 176.300 0.028 0.000 1.166 34 D CA 1.583 55.604 54.000 0.034 0.000 0.881 34 D CB 0.286 41.102 40.800 0.027 0.000 1.164 34 D HN 0.503 nan 8.370 nan 0.000 0.467 35 G N 2.477 111.291 108.800 0.024 0.000 2.234 35 G HA2 -0.335 3.627 3.960 0.004 0.000 0.235 35 G HA3 -0.335 3.627 3.960 0.004 0.000 0.235 35 G C 1.172 176.085 174.900 0.022 0.000 0.997 35 G CA 0.746 45.858 45.100 0.020 0.000 0.623 35 G HN 0.783 nan 8.290 nan 0.000 0.514 36 T N -1.429 113.144 114.554 0.032 0.000 3.067 36 T HA 0.393 4.745 4.350 0.004 0.000 0.261 36 T C 2.621 177.336 174.700 0.025 0.000 1.110 36 T CA 1.863 63.984 62.100 0.036 0.000 1.113 36 T CB 0.011 68.914 68.868 0.059 0.000 0.917 36 T HN 2.265 nan 8.240 nan 0.000 0.499 37 G N 1.107 109.917 108.800 0.018 0.000 2.184 37 G HA2 -0.213 3.750 3.960 0.004 0.000 0.264 37 G HA3 -0.213 3.750 3.960 0.004 0.000 0.264 37 G C -0.077 174.819 174.900 -0.007 0.000 0.975 37 G CA 0.420 45.522 45.100 0.002 0.000 0.642 37 G HN 0.647 nan 8.290 nan 0.000 0.536 38 L N 0.365 121.599 121.223 0.017 0.000 2.334 38 L HA 0.800 5.142 4.340 0.004 0.000 0.272 38 L C 1.001 177.904 176.870 0.055 0.000 1.020 38 L CA -0.763 54.087 54.840 0.017 0.000 0.812 38 L CB 1.782 43.893 42.059 0.086 0.000 1.264 38 L HN 0.250 nan 8.230 nan 0.000 0.439 39 A N 0.961 123.811 122.820 0.050 0.000 2.462 39 A HA 0.049 4.371 4.320 0.004 0.000 0.243 39 A C 1.162 178.811 177.584 0.107 0.000 1.076 39 A CA -0.049 52.025 52.037 0.062 0.000 0.773 39 A CB 0.256 19.280 19.000 0.039 0.000 1.010 39 A HN 0.966 nan 8.150 nan 0.000 0.493 40 E N 1.813 122.056 120.200 0.072 0.000 2.130 40 E HA -0.234 4.119 4.350 0.004 0.000 0.196 40 E C 1.956 178.582 176.600 0.043 0.000 0.998 40 E CA 1.547 57.989 56.400 0.071 0.000 0.806 40 E CB -0.136 29.600 29.700 0.060 0.000 0.738 40 E HN 0.814 nan 8.360 nan 0.000 0.459 41 A N 0.309 123.149 122.820 0.034 0.000 1.930 41 A HA -0.149 4.173 4.320 0.004 0.000 0.217 41 A C 1.936 179.528 177.584 0.014 0.000 1.175 41 A CA 1.102 53.135 52.037 -0.007 0.000 0.627 41 A CB -0.738 18.259 19.000 -0.006 0.000 0.815 41 A HN 0.482 nan 8.150 nan 0.000 0.443 42 F N 0.569 120.497 119.950 -0.037 0.000 2.084 42 F HA -0.124 4.406 4.527 0.004 0.000 0.296 42 F C 2.275 178.066 175.800 -0.016 0.000 1.111 42 F CA 1.962 59.948 58.000 -0.023 0.000 1.224 42 F CB -0.236 38.755 39.000 -0.015 0.000 0.991 42 F HN 0.027 nan 8.300 nan 0.000 0.471 43 V N -0.147 119.839 119.914 0.121 0.000 2.295 43 V HA -0.322 3.800 4.120 0.004 0.000 0.246 43 V C 2.303 178.366 176.094 -0.052 0.000 1.049 43 V CA 2.406 64.736 62.300 0.050 0.000 1.024 43 V CB -1.262 30.638 31.823 0.129 0.000 0.648 43 V HN 0.424 nan 8.190 nan 0.000 0.447 44 T N 0.596 115.109 114.554 -0.067 0.000 2.684 44 T HA -0.206 4.147 4.350 0.004 0.000 0.267 44 T C 2.100 176.666 174.700 -0.223 0.000 1.036 44 T CA 1.728 63.716 62.100 -0.187 0.000 1.148 44 T CB -0.533 68.093 68.868 -0.403 0.000 0.863 44 T HN 0.580 nan 8.240 nan 0.000 0.436 45 A N 1.601 124.276 122.820 -0.241 0.000 1.917 45 A HA 0.037 4.359 4.320 0.004 0.000 0.219 45 A C 2.669 180.100 177.584 -0.254 0.000 1.182 45 A CA 2.084 53.971 52.037 -0.249 0.000 0.633 45 A CB -1.228 17.613 19.000 -0.265 0.000 0.819 45 A HN 0.533 nan 8.150 nan 0.000 0.448 46 A N -0.081 122.540 122.820 -0.332 0.000 1.865 46 A HA -0.108 4.215 4.320 0.004 0.000 0.217 46 A C 2.165 179.680 177.584 -0.115 0.000 1.191 46 A CA 1.606 53.493 52.037 -0.250 0.000 0.623 46 A CB -0.764 18.078 19.000 -0.263 0.000 0.826 46 A HN 0.503 nan 8.150 nan 0.000 0.444 47 L N -0.811 120.374 121.223 -0.064 0.000 2.081 47 L HA -0.188 4.154 4.340 0.004 0.000 0.212 47 L C 1.941 178.807 176.870 -0.006 0.000 1.080 47 L CA 1.111 55.954 54.840 0.006 0.000 0.754 47 L CB -0.566 41.554 42.059 0.102 0.000 0.893 47 L HN 0.363 nan 8.230 nan 0.000 0.433 48 L N -0.467 120.727 121.223 -0.048 0.000 2.612 48 L HA 0.192 4.534 4.340 0.004 0.000 0.230 48 L C 1.306 178.142 176.870 -0.057 0.000 1.140 48 L CA 0.451 55.263 54.840 -0.047 0.000 0.896 48 L CB -0.255 41.754 42.059 -0.083 0.000 1.065 48 L HN 0.489 nan 8.230 nan 0.000 0.447 49 G N -0.238 108.522 108.800 -0.065 0.000 2.141 49 G HA2 -0.224 3.739 3.960 0.004 0.000 0.231 49 G HA3 -0.224 3.739 3.960 0.004 0.000 0.231 49 G C 0.720 175.576 174.900 -0.074 0.000 0.984 49 G CA -0.058 45.007 45.100 -0.058 0.000 0.660 49 G HN 0.351 nan 8.290 nan 0.000 0.525 50 Q N -0.734 119.002 119.800 -0.108 0.000 2.217 50 Q HA 0.262 4.604 4.340 0.004 0.000 0.217 50 Q C 0.723 176.638 176.000 -0.142 0.000 0.844 50 Q CA 0.658 56.396 55.803 -0.109 0.000 0.957 50 Q CB 0.887 29.560 28.738 -0.107 0.000 1.127 50 Q HN 0.650 nan 8.270 nan 0.000 0.503 51 Q N -0.456 119.219 119.800 -0.207 0.000 2.511 51 Q HA 0.698 5.040 4.340 0.004 0.000 0.289 51 Q C -1.321 174.572 176.000 -0.179 0.000 1.021 51 Q CA -0.643 54.999 55.803 -0.269 0.000 0.785 51 Q CB 2.073 30.352 28.738 -0.765 0.000 1.472 51 Q HN 0.058 nan 8.270 nan 0.000 0.411 52 A N 1.542 124.328 122.820 -0.056 0.000 2.292 52 A HA 0.670 4.992 4.320 0.004 0.000 0.319 52 A C -0.443 177.204 177.584 0.105 0.000 1.206 52 A CA -0.498 51.553 52.037 0.025 0.000 0.835 52 A CB 0.323 19.364 19.000 0.068 0.000 1.164 52 A HN 0.570 nan 8.150 nan 0.000 0.505 53 L N 3.559 124.830 121.223 0.079 0.000 2.349 53 L HA 0.312 4.654 4.340 0.004 0.000 0.275 53 L C -1.985 174.956 176.870 0.118 0.000 1.115 53 L CA -1.825 53.102 54.840 0.146 0.000 0.820 53 L CB 1.042 43.156 42.059 0.092 0.000 1.135 53 L HN 0.474 nan 8.230 nan 0.000 0.445 54 P HA -0.010 nan 4.420 nan 0.000 0.269 54 P C 0.205 177.537 177.300 0.053 0.000 1.217 54 P CA -0.072 63.070 63.100 0.070 0.000 0.783 54 P CB 0.715 32.446 31.700 0.051 0.000 0.898 55 A N 1.933 124.775 122.820 0.037 0.000 1.892 55 A HA -0.250 4.072 4.320 0.004 0.000 0.218 55 A C 1.774 179.374 177.584 0.027 0.000 1.188 55 A CA 2.170 54.224 52.037 0.029 0.000 0.631 55 A CB -1.374 17.638 19.000 0.021 0.000 0.822 55 A HN 0.501 nan 8.150 nan 0.000 0.447 56 D N -0.211 120.205 120.400 0.025 0.000 2.117 56 D HA -0.033 4.609 4.640 0.004 0.000 0.197 56 D C 2.247 178.564 176.300 0.030 0.000 0.987 56 D CA 1.566 55.580 54.000 0.023 0.000 0.829 56 D CB -0.443 40.367 40.800 0.018 0.000 0.961 56 D HN 0.429 nan 8.370 nan 0.000 0.460 57 A N 0.902 123.747 122.820 0.041 0.000 1.898 57 A HA -0.023 4.299 4.320 0.004 0.000 0.216 57 A C 2.302 179.916 177.584 0.050 0.000 1.181 57 A CA 2.111 54.179 52.037 0.053 0.000 0.620 57 A CB -0.744 18.304 19.000 0.081 0.000 0.819 57 A HN 0.224 nan 8.150 nan 0.000 0.442 58 A N 0.017 122.865 122.820 0.047 0.000 1.883 58 A HA -0.220 4.102 4.320 0.004 0.000 0.217 58 A C 2.264 179.864 177.584 0.027 0.000 1.186 58 A CA 1.728 53.786 52.037 0.036 0.000 0.624 58 A CB -0.506 18.514 19.000 0.032 0.000 0.822 58 A HN 0.564 nan 8.150 nan 0.000 0.444 59 R N -0.768 119.747 120.500 0.024 0.000 2.075 59 R HA 0.000 4.342 4.340 0.004 0.000 0.232 59 R C 2.149 178.460 176.300 0.018 0.000 1.126 59 R CA 1.273 57.384 56.100 0.018 0.000 0.963 59 R CB -0.492 29.818 30.300 0.015 0.000 0.858 59 R HN 0.504 nan 8.270 nan 0.000 0.435 60 L N 0.579 121.814 121.223 0.022 0.000 1.994 60 L HA -0.190 4.152 4.340 0.004 0.000 0.208 60 L C 2.623 179.506 176.870 0.021 0.000 1.071 60 L CA 1.527 56.380 54.840 0.021 0.000 0.745 60 L CB -0.682 41.392 42.059 0.025 0.000 0.892 60 L HN 0.177 nan 8.230 nan 0.000 0.431 61 V N -2.523 117.408 119.914 0.028 0.000 2.407 61 V HA -0.093 4.029 4.120 0.004 0.000 0.248 61 V C 2.329 178.434 176.094 0.018 0.000 1.055 61 V CA 1.788 64.105 62.300 0.028 0.000 1.049 61 V CB -1.683 30.165 31.823 0.041 0.000 0.662 61 V HN 0.428 nan 8.190 nan 0.000 0.455 62 G N 0.108 108.919 108.800 0.018 0.000 2.440 62 G HA2 -0.179 3.783 3.960 0.004 0.000 0.218 62 G HA3 -0.179 3.783 3.960 0.004 0.000 0.218 62 G C 1.737 176.641 174.900 0.008 0.000 1.154 62 G CA 1.377 46.484 45.100 0.012 0.000 0.767 62 G HN 0.926 nan 8.290 nan 0.000 0.552 63 A N 0.736 123.561 122.820 0.008 0.000 1.898 63 A HA 0.026 4.348 4.320 0.004 0.000 0.216 63 A C 2.295 179.880 177.584 0.001 0.000 1.181 63 A CA 1.893 53.932 52.037 0.005 0.000 0.620 63 A CB -0.346 18.657 19.000 0.005 0.000 0.819 63 A HN 0.368 nan 8.150 nan 0.000 0.442 64 K N -0.778 119.623 120.400 0.002 0.000 2.147 64 K HA -0.013 4.310 4.320 0.004 0.000 0.205 64 K C 1.291 177.885 176.600 -0.010 0.000 1.049 64 K CA 1.271 57.556 56.287 -0.004 0.000 0.936 64 K CB -0.222 32.276 32.500 -0.002 0.000 0.722 64 K HN 0.453 nan 8.250 nan 0.000 0.446 65 L N -0.058 121.161 121.223 -0.007 0.000 2.640 65 L HA 0.064 4.406 4.340 0.004 0.000 0.230 65 L C -0.203 176.663 176.870 -0.008 0.000 1.123 65 L CA -0.174 54.659 54.840 -0.011 0.000 0.900 65 L CB 0.216 42.271 42.059 -0.007 0.000 1.146 65 L HN 0.159 nan 8.230 nan 0.000 0.484 66 D N 1.193 121.590 120.400 -0.005 0.000 2.705 66 D HA -0.188 4.454 4.640 0.004 0.000 0.240 66 D C -0.360 175.939 176.300 -0.001 0.000 1.137 66 D CA 0.592 54.590 54.000 -0.003 0.000 0.677 66 D CB -0.887 39.910 40.800 -0.005 0.000 1.049 66 D HN 0.126 nan 8.370 nan 0.000 0.427 67 L N 0.633 121.857 121.223 0.001 0.000 2.399 67 L HA 0.388 4.730 4.340 0.004 0.000 0.266 67 L C 1.228 178.100 176.870 0.003 0.000 1.114 67 L CA -0.937 53.905 54.840 0.003 0.000 0.804 67 L CB 0.796 42.858 42.059 0.006 0.000 1.146 67 L HN 0.153 nan 8.230 nan 0.000 0.451 68 D N 0.256 120.658 120.400 0.003 0.000 2.411 68 D HA 0.028 4.670 4.640 0.004 0.000 0.251 68 D C 0.626 176.929 176.300 0.004 0.000 1.201 68 D CA -0.469 53.533 54.000 0.003 0.000 0.996 68 D CB 0.705 41.507 40.800 0.002 0.000 1.101 68 D HN 0.340 nan 8.370 nan 0.000 0.504 69 E N -0.158 120.044 120.200 0.004 0.000 2.110 69 E HA -0.142 4.210 4.350 0.004 0.000 0.193 69 E C 1.246 177.849 176.600 0.005 0.000 0.988 69 E CA 1.043 57.446 56.400 0.005 0.000 0.804 69 E CB -0.203 29.499 29.700 0.004 0.000 0.745 69 E HN 0.505 nan 8.360 nan 0.000 0.458 70 D N 0.153 120.555 120.400 0.004 0.000 2.144 70 D HA -0.050 4.592 4.640 0.004 0.000 0.200 70 D C 1.990 178.293 176.300 0.004 0.000 0.978 70 D CA 0.776 54.779 54.000 0.004 0.000 0.833 70 D CB -0.142 40.660 40.800 0.003 0.000 0.961 70 D HN -0.023 nan 8.370 nan 0.000 0.470 71 S N 0.079 115.782 115.700 0.005 0.000 2.368 71 S HA -0.034 4.438 4.470 0.004 0.000 0.224 71 S C 2.153 176.758 174.600 0.007 0.000 1.029 71 S CA 0.374 58.577 58.200 0.005 0.000 0.988 71 S CB -0.061 63.142 63.200 0.005 0.000 0.838 71 S HN 0.262 nan 8.310 nan 0.000 0.462 72 I N 1.052 121.627 120.570 0.008 0.000 2.264 72 I HA -0.187 3.985 4.170 0.004 0.000 0.248 72 I C 2.278 178.401 176.117 0.011 0.000 1.111 72 I CA 0.869 62.175 61.300 0.011 0.000 1.382 72 I CB -0.276 37.730 38.000 0.011 0.000 1.060 72 I HN 0.239 nan 8.210 nan 0.000 0.418 73 L N 0.579 121.808 121.223 0.009 0.000 2.056 73 L HA -0.139 4.203 4.340 0.004 0.000 0.207 73 L C 2.287 179.162 176.870 0.008 0.000 1.078 73 L CA 1.659 56.504 54.840 0.009 0.000 0.749 73 L CB -0.382 41.682 42.059 0.007 0.000 0.901 73 L HN 0.115 nan 8.230 nan 0.000 0.433 74 L N -1.122 120.105 121.223 0.006 0.000 2.042 74 L HA -0.262 4.080 4.340 0.004 0.000 0.210 74 L C 2.450 179.322 176.870 0.003 0.000 1.076 74 L CA 1.296 56.138 54.840 0.003 0.000 0.749 74 L CB -0.508 41.552 42.059 0.002 0.000 0.893 74 L HN 0.310 nan 8.230 nan 0.000 0.432 75 L N -0.823 120.403 121.223 0.005 0.000 2.265 75 L HA -0.226 4.116 4.340 0.004 0.000 0.215 75 L C 2.326 179.203 176.870 0.011 0.000 1.117 75 L CA 1.044 55.886 54.840 0.004 0.000 0.782 75 L CB -0.299 41.766 42.059 0.010 0.000 0.914 75 L HN 0.385 nan 8.230 nan 0.000 0.441 76 Q N -0.955 118.854 119.800 0.016 0.000 2.424 76 Q HA 0.103 4.445 4.340 0.004 0.000 0.204 76 Q C 0.445 176.458 176.000 0.022 0.000 0.933 76 Q CA 0.080 55.898 55.803 0.025 0.000 0.929 76 Q CB 0.220 28.973 28.738 0.024 0.000 1.037 76 Q HN 0.461 nan 8.270 nan 0.000 0.511 77 M N 1.233 120.840 119.600 0.012 0.000 2.238 77 M HA 0.114 4.596 4.480 0.004 0.000 0.347 77 M C -0.006 176.299 176.300 0.008 0.000 1.173 77 M CA -0.193 55.112 55.300 0.009 0.000 1.147 77 M CB 0.621 33.224 32.600 0.003 0.000 1.547 77 M HN -0.025 nan 8.290 nan 0.000 0.455 78 I N 5.042 125.618 120.570 0.011 0.000 2.587 78 I HA 0.132 4.304 4.170 0.004 0.000 0.284 78 I C -1.817 174.299 176.117 -0.001 0.000 1.134 78 I CA -2.161 59.145 61.300 0.010 0.000 1.410 78 I CB -0.528 37.481 38.000 0.015 0.000 1.392 78 I HN 0.320 nan 8.210 nan 0.000 0.545 79 P HA 0.099 nan 4.420 nan 0.000 0.276 79 P C -0.412 176.879 177.300 -0.015 0.000 1.244 79 P CA -0.723 62.366 63.100 -0.018 0.000 0.801 79 P CB 1.327 33.008 31.700 -0.033 0.000 1.006 80 L N 3.171 124.385 121.223 -0.016 0.000 2.334 80 L HA 0.209 4.551 4.340 0.004 0.000 0.286 80 L C 0.525 177.383 176.870 -0.021 0.000 1.108 80 L CA -0.089 54.742 54.840 -0.016 0.000 0.875 80 L CB -0.943 41.109 42.059 -0.013 0.000 1.246 80 L HN 0.400 nan 8.230 nan 0.000 0.439 81 R N 3.167 123.652 120.500 -0.024 0.000 2.615 81 R HA 0.600 4.943 4.340 0.004 0.000 0.270 81 R C 0.116 176.397 176.300 -0.030 0.000 1.081 81 R CA 0.109 56.190 56.100 -0.031 0.000 1.154 81 R CB 0.822 31.101 30.300 -0.034 0.000 1.063 81 R HN 0.850 nan 8.270 nan 0.000 0.519 82 G N 0.271 109.050 108.800 -0.035 0.000 2.372 82 G HA2 -0.113 3.849 3.960 0.004 0.000 0.207 82 G HA3 -0.113 3.849 3.960 0.004 0.000 0.207 82 G C 0.166 175.047 174.900 -0.031 0.000 1.473 82 G CA -0.422 44.659 45.100 -0.032 0.000 1.183 82 G HN 0.841 nan 8.290 nan 0.000 0.607 83 C N 1.086 120.365 119.300 -0.036 0.000 2.594 83 C HA 0.577 5.039 4.460 0.004 0.000 0.265 83 C C 1.273 176.248 174.990 -0.025 0.000 1.351 83 C CA -0.400 58.597 59.018 -0.034 0.000 1.744 83 C CB -1.189 26.524 27.740 -0.045 0.000 1.890 83 C HN 0.566 nan 8.230 nan 0.000 0.551 84 I N 2.656 123.211 120.570 -0.024 0.000 2.371 84 I HA 0.189 4.361 4.170 0.004 0.000 0.290 84 I C 1.307 177.411 176.117 -0.022 0.000 1.028 84 I CA 0.224 61.511 61.300 -0.022 0.000 1.345 84 I CB 0.939 38.921 38.000 -0.029 0.000 1.407 84 I HN 0.176 nan 8.210 nan 0.000 0.501 85 D N 3.886 124.276 120.400 -0.017 0.000 2.092 85 D HA -0.230 4.412 4.640 0.004 0.000 0.193 85 D C 0.611 176.899 176.300 -0.020 0.000 0.994 85 D CA 1.653 55.643 54.000 -0.016 0.000 0.828 85 D CB 0.266 41.059 40.800 -0.011 0.000 0.963 85 D HN 0.563 nan 8.370 nan 0.000 0.450 86 D N -1.525 118.860 120.400 -0.026 0.000 2.735 86 D HA 0.246 4.889 4.640 0.004 0.000 0.291 86 D C 0.019 176.293 176.300 -0.044 0.000 1.205 86 D CA -0.302 53.681 54.000 -0.029 0.000 0.777 86 D CB -0.106 40.680 40.800 -0.024 0.000 1.234 86 D HN 0.210 nan 8.370 nan 0.000 0.520 87 R N -0.175 120.297 120.500 -0.048 0.000 1.706 87 R HA -0.211 4.131 4.340 0.004 0.000 0.091 87 R C 0.009 176.225 176.300 -0.141 0.000 0.932 87 R CA 1.356 57.418 56.100 -0.064 0.000 1.944 87 R CB -1.438 28.836 30.300 -0.043 0.000 0.506 87 R HN 0.295 nan 8.270 nan 0.000 0.707 88 I N 2.931 123.393 120.570 -0.179 0.000 2.378 88 I HA 0.346 4.518 4.170 0.004 0.000 0.291 88 I C -2.066 173.960 176.117 -0.151 0.000 0.992 88 I CA -3.261 57.838 61.300 -0.335 0.000 1.154 88 I CB 0.669 38.479 38.000 -0.317 0.000 1.315 88 I HN -0.052 nan 8.210 nan 0.000 0.448 89 P HA 0.180 nan 4.420 nan 0.000 0.269 89 P C 0.893 178.248 177.300 0.092 0.000 1.209 89 P CA -0.041 63.080 63.100 0.035 0.000 0.776 89 P CB 0.556 32.316 31.700 0.100 0.000 0.876 90 T N -2.673 111.910 114.554 0.047 0.000 3.040 90 T HA 0.039 4.391 4.350 0.004 0.000 0.252 90 T C 0.483 175.206 174.700 0.038 0.000 1.064 90 T CA 0.144 62.253 62.100 0.016 0.000 1.110 90 T CB -0.572 68.291 68.868 -0.008 0.000 0.921 90 T HN 0.329 nan 8.240 nan 0.000 0.480 91 D N 2.885 123.329 120.400 0.072 0.000 2.383 91 D HA 0.238 4.880 4.640 0.004 0.000 0.252 91 D C -1.606 174.772 176.300 0.130 0.000 1.166 91 D CA -2.066 51.982 54.000 0.079 0.000 0.879 91 D CB 1.481 42.328 40.800 0.078 0.000 1.164 91 D HN -0.033 nan 8.370 nan 0.000 0.462 92 P HA -0.146 nan 4.420 nan 0.000 0.216 92 P C 1.027 178.422 177.300 0.158 0.000 1.150 92 P CA 1.298 64.474 63.100 0.127 0.000 0.843 92 P CB 0.172 31.913 31.700 0.068 0.000 0.787 93 T N -1.296 113.341 114.554 0.138 0.000 2.777 93 T HA -0.090 4.262 4.350 0.004 0.000 0.266 93 T C 1.792 176.648 174.700 0.260 0.000 1.040 93 T CA 1.358 63.554 62.100 0.162 0.000 1.141 93 T CB -0.656 68.300 68.868 0.147 0.000 0.868 93 T HN 0.105 nan 8.240 nan 0.000 0.444 94 M N -0.424 119.321 119.600 0.242 0.000 2.200 94 M HA 0.037 4.520 4.480 0.004 0.000 0.265 94 M C 2.167 178.641 176.300 0.291 0.000 1.066 94 M CA 1.278 56.749 55.300 0.285 0.000 1.127 94 M CB -0.400 32.296 32.600 0.161 0.000 1.379 94 M HN 0.194 nan 8.290 nan 0.000 0.420 95 Y N 1.709 122.101 120.300 0.154 0.000 2.165 95 Y HA -0.314 4.234 4.550 -0.003 0.000 0.286 95 Y C 2.564 178.556 175.900 0.154 0.000 1.155 95 Y CA 1.777 59.967 58.100 0.150 0.000 1.164 95 Y CB -0.195 38.318 38.460 0.088 0.000 0.978 95 Y HN 0.214 nan 8.280 nan 0.000 0.513 96 Q N -0.535 119.314 119.800 0.081 0.000 2.152 96 Q HA -0.229 4.114 4.340 0.004 0.000 0.206 96 Q C 2.174 178.017 176.000 -0.261 0.000 0.985 96 Q CA 2.044 57.777 55.803 -0.117 0.000 0.863 96 Q CB -0.821 27.790 28.738 -0.212 0.000 0.904 96 Q HN 0.584 nan 8.270 nan 0.000 0.422 97 F N -0.890 119.046 119.950 -0.022 0.000 2.146 97 F HA -0.211 4.316 4.527 0.001 0.000 0.298 97 F C 2.316 178.075 175.800 -0.068 0.000 1.096 97 F CA 1.058 59.042 58.000 -0.026 0.000 1.275 97 F CB -0.716 38.286 39.000 0.004 0.000 1.008 97 F HN 0.098 nan 8.300 nan 0.000 0.480 98 Y N 1.229 121.469 120.300 -0.101 0.000 2.128 98 Y HA -0.290 4.264 4.550 0.007 0.000 0.284 98 Y C 2.493 178.207 175.900 -0.309 0.000 1.154 98 Y CA 2.098 60.051 58.100 -0.246 0.000 1.149 98 Y CB -0.650 37.574 38.460 -0.393 0.000 0.976 98 Y HN 0.194 nan 8.280 nan 0.000 0.505 99 E N -0.210 119.713 120.200 -0.460 0.000 2.118 99 E HA -0.270 4.082 4.350 0.004 0.000 0.195 99 E C 2.102 178.582 176.600 -0.199 0.000 0.992 99 E CA 1.787 57.991 56.400 -0.326 0.000 0.804 99 E CB -0.256 29.365 29.700 -0.132 0.000 0.741 99 E HN 0.591 nan 8.360 nan 0.000 0.458 100 M N 0.226 119.754 119.600 -0.120 0.000 2.149 100 M HA -0.193 4.289 4.480 0.004 0.000 0.261 100 M C 2.200 178.505 176.300 0.009 0.000 1.064 100 M CA 1.278 56.585 55.300 0.012 0.000 1.102 100 M CB -0.151 32.468 32.600 0.032 0.000 1.369 100 M HN 0.222 nan 8.290 nan 0.000 0.408 101 L N -0.755 120.396 121.223 -0.121 0.000 2.109 101 L HA -0.165 4.178 4.340 0.004 0.000 0.207 101 L C 2.666 179.398 176.870 -0.231 0.000 1.086 101 L CA 0.858 55.603 54.840 -0.157 0.000 0.760 101 L CB -0.807 41.126 42.059 -0.209 0.000 0.910 101 L HN 0.348 nan 8.230 nan 0.000 0.437 102 Q N -0.191 119.384 119.800 -0.375 0.000 2.170 102 Q HA -0.133 4.209 4.340 0.004 0.000 0.203 102 Q C 2.310 178.197 176.000 -0.187 0.000 0.976 102 Q CA 1.307 56.931 55.803 -0.297 0.000 0.858 102 Q CB -0.085 28.469 28.738 -0.306 0.000 0.907 102 Q HN 0.414 nan 8.270 nan 0.000 0.433 103 V N -1.196 118.607 119.914 -0.184 0.000 2.426 103 V HA -0.152 3.970 4.120 0.004 0.000 0.242 103 V C 1.268 177.140 176.094 -0.370 0.000 1.036 103 V CA 1.347 63.475 62.300 -0.286 0.000 1.044 103 V CB -0.382 31.241 31.823 -0.334 0.000 0.688 103 V HN 0.260 nan 8.190 nan 0.000 0.462 104 Y N 0.484 120.741 120.300 -0.072 0.000 2.467 104 Y HA 0.352 4.904 4.550 0.003 0.000 0.250 104 Y C 2.244 178.111 175.900 -0.055 0.000 1.155 104 Y CA 0.303 58.371 58.100 -0.052 0.000 1.249 104 Y CB -0.005 38.430 38.460 -0.041 0.000 1.146 104 Y HN 0.224 nan 8.280 nan 0.000 0.524 105 G N 0.586 109.408 108.800 0.037 0.000 2.491 105 G HA2 -0.364 3.598 3.960 0.004 0.000 0.218 105 G HA3 -0.364 3.598 3.960 0.004 0.000 0.218 105 G C 1.809 176.714 174.900 0.008 0.000 1.180 105 G CA 2.024 47.125 45.100 0.001 0.000 0.774 105 G HN 0.426 nan 8.290 nan 0.000 0.562 106 T N -1.879 112.677 114.554 0.002 0.000 2.867 106 T HA -0.068 4.285 4.350 0.004 0.000 0.268 106 T C 2.310 177.027 174.700 0.029 0.000 1.057 106 T CA 1.974 64.081 62.100 0.011 0.000 1.136 106 T CB -0.645 68.224 68.868 0.003 0.000 0.874 106 T HN 0.182 nan 8.240 nan 0.000 0.466 107 T N 2.432 117.020 114.554 0.057 0.000 2.708 107 T HA 0.118 4.470 4.350 0.004 0.000 0.266 107 T C 1.907 176.644 174.700 0.062 0.000 1.037 107 T CA 1.104 63.258 62.100 0.090 0.000 1.146 107 T CB -0.549 68.442 68.868 0.205 0.000 0.865 107 T HN 0.274 nan 8.240 nan 0.000 0.435 108 L N 0.870 122.128 121.223 0.057 0.000 2.013 108 L HA -0.190 4.152 4.340 0.004 0.000 0.212 108 L C 2.715 179.552 176.870 -0.055 0.000 1.073 108 L CA 1.624 56.467 54.840 0.006 0.000 0.753 108 L CB -0.507 41.554 42.059 0.004 0.000 0.890 108 L HN 0.250 nan 8.230 nan 0.000 0.432 109 K N 0.236 120.595 120.400 -0.069 0.000 2.009 109 K HA -0.227 4.095 4.320 0.004 0.000 0.210 109 K C 2.134 178.608 176.600 -0.210 0.000 1.049 109 K CA 1.586 57.768 56.287 -0.176 0.000 0.929 109 K CB -0.165 32.300 32.500 -0.057 0.000 0.714 109 K HN 0.267 nan 8.250 nan 0.000 0.440 110 A N 1.339 124.142 122.820 -0.028 0.000 1.902 110 A HA -0.122 4.201 4.320 0.004 0.000 0.217 110 A C 2.162 179.766 177.584 0.034 0.000 1.181 110 A CA 1.410 53.475 52.037 0.046 0.000 0.623 110 A CB -0.575 18.459 19.000 0.057 0.000 0.818 110 A HN 0.360 nan 8.150 nan 0.000 0.443 111 L N -0.721 120.511 121.223 0.015 0.000 2.179 111 L HA -0.091 4.251 4.340 0.004 0.000 0.208 111 L C 2.472 179.379 176.870 0.061 0.000 1.096 111 L CA 0.592 55.452 54.840 0.033 0.000 0.779 111 L CB -0.443 41.636 42.059 0.034 0.000 0.922 111 L HN 0.237 nan 8.230 nan 0.000 0.443 112 V N -0.574 119.347 119.914 0.012 0.000 2.295 112 V HA -0.294 3.829 4.120 0.004 0.000 0.246 112 V C 2.551 178.695 176.094 0.084 0.000 1.049 112 V CA 1.645 63.980 62.300 0.057 0.000 1.024 112 V CB -0.738 30.997 31.823 -0.146 0.000 0.648 112 V HN 0.446 nan 8.190 nan 0.000 0.447 113 H N -0.124 119.006 119.070 0.099 0.000 2.353 113 H HA -0.155 4.403 4.556 0.003 0.000 0.300 113 H C 2.325 177.679 175.328 0.044 0.000 1.090 113 H CA 1.892 57.986 56.048 0.078 0.000 1.327 113 H CB -0.184 29.617 29.762 0.065 0.000 1.383 113 H HN 0.582 nan 8.280 nan 0.000 0.508 114 E N 1.157 121.438 120.200 0.134 0.000 2.051 114 E HA -0.142 4.210 4.350 0.004 0.000 0.192 114 E C 1.816 178.400 176.600 -0.027 0.000 0.991 114 E CA 1.162 57.592 56.400 0.050 0.000 0.799 114 E CB 0.203 29.922 29.700 0.030 0.000 0.748 114 E HN 0.363 nan 8.360 nan 0.000 0.449 115 K N -1.194 119.164 120.400 -0.069 0.000 2.186 115 K HA -0.009 4.313 4.320 0.004 0.000 0.202 115 K C 1.515 177.804 176.600 -0.518 0.000 1.052 115 K CA 0.991 57.096 56.287 -0.303 0.000 0.965 115 K CB 0.155 32.407 32.500 -0.414 0.000 0.746 115 K HN 0.146 nan 8.250 nan 0.000 0.457 116 F N -0.682 119.103 119.950 -0.275 0.000 2.537 116 F HA 0.296 4.826 4.527 0.004 0.000 0.275 116 F C 1.138 176.659 175.800 -0.465 0.000 0.947 116 F CA 0.311 57.943 58.000 -0.612 0.000 1.238 116 F CB 0.779 39.044 39.000 -1.223 0.000 1.071 116 F HN 0.091 nan 8.300 nan 0.000 0.749 117 G N -0.167 108.643 108.800 0.017 0.000 2.346 117 G HA2 0.013 3.975 3.960 0.004 0.000 0.294 117 G HA3 0.013 3.975 3.960 0.004 0.000 0.294 117 G C -1.925 173.210 174.900 0.393 0.000 1.294 117 G CA -0.991 44.231 45.100 0.203 0.000 0.962 117 G HN -0.030 nan 8.290 nan 0.000 0.508 118 D N 0.470 121.035 120.400 0.275 0.000 2.443 118 D HA 0.562 5.204 4.640 0.004 0.000 0.239 118 D C 0.977 177.494 176.300 0.362 0.000 1.136 118 D CA 2.394 56.510 54.000 0.192 0.000 0.879 118 D CB 0.861 41.675 40.800 0.024 0.000 1.195 118 D HN 1.861 nan 8.370 nan 0.000 0.443 119 G N 1.444 110.454 108.800 0.350 0.000 2.250 119 G HA2 0.107 4.070 3.960 0.004 0.000 0.252 119 G HA3 0.107 4.070 3.960 0.004 0.000 0.252 119 G C -0.858 174.194 174.900 0.254 0.000 1.325 119 G CA -0.207 45.033 45.100 0.234 0.000 1.091 119 G HN 0.858 nan 8.290 nan 0.000 0.476 120 I N -2.251 118.397 120.570 0.129 0.000 2.934 120 I HA 0.803 4.976 4.170 0.004 0.000 0.306 120 I C -0.584 175.554 176.117 0.035 0.000 1.110 120 I CA -1.616 59.719 61.300 0.059 0.000 1.019 120 I CB 2.108 40.107 38.000 -0.001 0.000 1.227 120 I HN 0.442 nan 8.210 nan 0.000 0.434 121 I N 2.675 123.215 120.570 -0.050 0.000 2.325 121 I HA 0.219 4.391 4.170 0.004 0.000 0.291 121 I C 0.645 176.726 176.117 -0.060 0.000 1.019 121 I CA 0.071 61.318 61.300 -0.088 0.000 1.302 121 I CB 1.013 38.926 38.000 -0.144 0.000 1.401 121 I HN 0.708 nan 8.210 nan 0.000 0.485 122 S N 4.624 120.304 115.700 -0.033 0.000 2.531 122 S HA 0.343 4.815 4.470 0.004 0.000 0.279 122 S C 1.125 175.684 174.600 -0.067 0.000 1.305 122 S CA -0.241 57.937 58.200 -0.036 0.000 1.058 122 S CB 0.779 63.978 63.200 -0.003 0.000 0.899 122 S HN 0.732 nan 8.310 nan 0.000 0.493 123 A N 5.698 128.393 122.820 -0.209 0.000 2.238 123 A HA 0.187 4.510 4.320 0.004 0.000 0.208 123 A C 1.457 178.935 177.584 -0.176 0.000 1.177 123 A CA 0.259 52.011 52.037 -0.475 0.000 0.804 123 A CB -0.259 18.469 19.000 -0.453 0.000 0.823 123 A HN 0.804 nan 8.150 nan 0.000 0.482 124 I N -0.795 119.769 120.570 -0.009 0.000 2.900 124 I HA 0.032 4.204 4.170 0.004 0.000 0.251 124 I C 0.571 176.765 176.117 0.128 0.000 1.102 124 I CA 0.543 61.877 61.300 0.057 0.000 1.457 124 I CB -1.029 36.981 38.000 0.015 0.000 1.285 124 I HN 0.259 nan 8.210 nan 0.000 0.459 125 N N 2.034 120.796 118.700 0.104 0.000 2.739 125 N HA 0.052 4.794 4.740 0.004 0.000 0.266 125 N C -1.472 174.146 175.510 0.179 0.000 1.168 125 N CA 0.157 53.269 53.050 0.102 0.000 1.055 125 N CB -0.557 37.962 38.487 0.053 0.000 1.393 125 N HN 0.053 nan 8.380 nan 0.000 0.514 126 F N 2.305 122.252 119.950 -0.005 0.000 2.654 126 F HA 0.382 4.912 4.527 0.006 0.000 0.314 126 F C -1.532 174.272 175.800 0.006 0.000 1.116 126 F CA -0.856 57.141 58.000 -0.004 0.000 1.017 126 F CB 1.029 40.025 39.000 -0.007 0.000 1.285 126 F HN 0.250 nan 8.300 nan 0.000 0.448 127 K N 6.031 125.925 120.400 -0.842 0.000 2.480 127 K HA 0.855 5.177 4.320 0.004 0.000 0.258 127 K C -2.296 173.639 176.600 -1.109 0.000 0.990 127 K CA -1.079 54.746 56.287 -0.769 0.000 0.857 127 K CB 3.081 35.389 32.500 -0.320 0.000 1.384 127 K HN 0.871 nan 8.250 nan 0.000 0.446 128 L N 0.678 121.550 121.223 -0.585 0.000 2.409 128 L HA 0.609 4.951 4.340 0.004 0.000 0.262 128 L C -2.055 174.722 176.870 -0.155 0.000 0.992 128 L CA -0.344 54.294 54.840 -0.336 0.000 0.817 128 L CB 2.254 44.227 42.059 -0.145 0.000 1.350 128 L HN 1.048 nan 8.230 nan 0.000 0.411 129 D N 2.500 122.840 120.400 -0.101 0.000 2.602 129 D HA 0.431 5.073 4.640 0.004 0.000 0.236 129 D C -1.618 174.667 176.300 -0.026 0.000 1.209 129 D CA -0.442 53.525 54.000 -0.055 0.000 0.831 129 D CB 2.612 43.383 40.800 -0.049 0.000 1.478 129 D HN 0.389 nan 8.370 nan 0.000 0.438 130 V N 0.958 120.865 119.914 -0.011 0.000 2.378 130 V HA 0.391 4.513 4.120 0.004 0.000 0.288 130 V C -0.079 176.025 176.094 0.017 0.000 1.016 130 V CA -0.665 61.643 62.300 0.013 0.000 0.840 130 V CB 1.411 33.244 31.823 0.018 0.000 0.994 130 V HN 0.409 nan 8.190 nan 0.000 0.431 131 K N 3.465 123.878 120.400 0.022 0.000 2.259 131 K HA 0.552 4.874 4.320 0.004 0.000 0.252 131 K C -0.698 175.918 176.600 0.026 0.000 0.936 131 K CA -0.956 55.343 56.287 0.020 0.000 0.810 131 K CB 2.936 35.443 32.500 0.012 0.000 1.143 131 K HN 0.564 nan 8.250 nan 0.000 0.427 132 K N 2.167 122.582 120.400 0.025 0.000 2.201 132 K HA 0.338 4.660 4.320 0.004 0.000 0.278 132 K C -1.101 175.510 176.600 0.020 0.000 1.027 132 K CA -0.489 55.814 56.287 0.026 0.000 0.909 132 K CB 0.963 33.480 32.500 0.028 0.000 1.062 132 K HN 0.296 nan 8.250 nan 0.000 0.465 133 V N 3.032 122.957 119.914 0.018 0.000 2.709 133 V HA 0.485 4.607 4.120 0.004 0.000 0.308 133 V C -0.337 175.765 176.094 0.013 0.000 1.062 133 V CA -1.244 61.065 62.300 0.014 0.000 0.901 133 V CB 1.580 33.410 31.823 0.011 0.000 1.003 133 V HN 1.014 nan 8.190 nan 0.000 0.425 134 A N 2.273 125.099 122.820 0.011 0.000 2.498 134 A HA 0.310 4.632 4.320 0.004 0.000 0.239 134 A C 0.089 177.679 177.584 0.009 0.000 1.068 134 A CA 0.144 52.187 52.037 0.010 0.000 0.766 134 A CB 0.047 19.052 19.000 0.008 0.000 1.003 134 A HN 0.850 nan 8.150 nan 0.000 0.497 135 D N 3.274 123.680 120.400 0.009 0.000 2.313 135 D HA 0.256 4.898 4.640 0.004 0.000 0.239 135 D C -1.336 174.968 176.300 0.006 0.000 1.142 135 D CA -1.827 52.177 54.000 0.007 0.000 0.847 135 D CB 1.212 42.017 40.800 0.007 0.000 1.082 135 D HN 0.204 nan 8.370 nan 0.000 0.480 136 P HA -0.175 nan 4.420 nan 0.000 0.217 136 P C 0.493 177.795 177.300 0.005 0.000 1.148 136 P CA 1.154 64.257 63.100 0.004 0.000 0.834 136 P CB 0.339 32.041 31.700 0.004 0.000 0.783 137 E N -0.633 119.570 120.200 0.005 0.000 2.502 137 E HA 0.290 4.642 4.350 0.004 0.000 0.194 137 E C 0.696 177.299 176.600 0.005 0.000 1.062 137 E CA 0.229 56.632 56.400 0.005 0.000 0.867 137 E CB -0.142 29.561 29.700 0.005 0.000 0.888 137 E HN 0.234 nan 8.360 nan 0.000 0.510 138 G N 0.010 108.814 108.800 0.006 0.000 3.055 138 G HA2 0.245 4.207 3.960 0.004 0.000 0.685 138 G HA3 0.245 4.207 3.960 0.004 0.000 0.685 138 G C 0.132 175.036 174.900 0.008 0.000 1.212 138 G CA -0.559 44.545 45.100 0.007 0.000 0.822 138 G HN 0.501 nan 8.290 nan 0.000 0.610 139 G N 0.950 109.756 108.800 0.009 0.000 2.568 139 G HA2 0.307 4.269 3.960 0.004 0.000 0.222 139 G HA3 0.307 4.269 3.960 0.004 0.000 0.222 139 G C -0.328 174.579 174.900 0.011 0.000 1.321 139 G CA 0.516 45.622 45.100 0.010 0.000 0.893 139 G HN 1.593 nan 8.290 nan 0.000 0.569 140 E N -0.122 120.085 120.200 0.013 0.000 2.317 140 E HA 0.663 5.015 4.350 0.004 0.000 0.270 140 E C -0.222 176.388 176.600 0.016 0.000 0.885 140 E CA -0.886 55.524 56.400 0.015 0.000 0.760 140 E CB 2.162 31.874 29.700 0.019 0.000 1.227 140 E HN 0.595 nan 8.360 nan 0.000 0.434 141 R N 0.595 121.105 120.500 0.017 0.000 2.803 141 R HA 0.726 5.068 4.340 0.004 0.000 0.276 141 R C -1.050 175.266 176.300 0.026 0.000 0.978 141 R CA -1.052 55.058 56.100 0.017 0.000 0.939 141 R CB 1.992 32.299 30.300 0.012 0.000 1.179 141 R HN 0.500 nan 8.270 nan 0.000 0.472 142 A N 1.863 124.703 122.820 0.034 0.000 2.276 142 A HA 0.485 4.807 4.320 0.004 0.000 0.316 142 A C -0.431 177.181 177.584 0.047 0.000 1.229 142 A CA -0.604 51.464 52.037 0.051 0.000 0.851 142 A CB 1.023 20.073 19.000 0.083 0.000 1.165 142 A HN 0.397 nan 8.150 nan 0.000 0.513 143 V N 4.726 124.664 119.914 0.040 0.000 2.328 143 V HA 0.305 4.427 4.120 0.004 0.000 0.278 143 V C -0.280 175.840 176.094 0.042 0.000 1.021 143 V CA 0.024 62.344 62.300 0.034 0.000 0.838 143 V CB 0.588 32.421 31.823 0.017 0.000 0.999 143 V HN 0.721 nan 8.190 nan 0.000 0.447 144 I N 4.187 124.795 120.570 0.063 0.000 2.330 144 I HA 0.374 4.546 4.170 0.004 0.000 0.289 144 I C 0.228 176.370 176.117 0.042 0.000 1.001 144 I CA -0.003 61.336 61.300 0.065 0.000 1.193 144 I CB 1.816 39.898 38.000 0.137 0.000 1.345 144 I HN 0.468 nan 8.210 nan 0.000 0.461 145 T N 7.512 122.070 114.554 0.006 0.000 2.758 145 T HA 0.529 4.881 4.350 0.004 0.000 0.285 145 T C -0.139 174.539 174.700 -0.037 0.000 0.981 145 T CA -0.449 61.645 62.100 -0.011 0.000 0.965 145 T CB 0.640 69.489 68.868 -0.031 0.000 0.927 145 T HN 0.268 nan 8.240 nan 0.000 0.448 146 L N 3.651 124.883 121.223 0.014 0.000 2.272 146 L HA 0.526 4.868 4.340 0.004 0.000 0.289 146 L C -0.028 176.848 176.870 0.009 0.000 1.032 146 L CA -0.730 54.149 54.840 0.064 0.000 0.810 146 L CB 0.935 43.144 42.059 0.249 0.000 1.205 146 L HN 0.524 nan 8.230 nan 0.000 0.422 147 D N 3.081 123.372 120.400 -0.182 0.000 2.420 147 D HA 0.495 5.137 4.640 0.004 0.000 0.255 147 D C -0.406 175.872 176.300 -0.036 0.000 1.185 147 D CA -0.148 53.788 54.000 -0.108 0.000 0.904 147 D CB 1.722 42.424 40.800 -0.162 0.000 1.102 147 D HN 0.596 nan 8.370 nan 0.000 0.534 148 G N 2.083 110.963 108.800 0.133 0.000 2.482 148 G HA2 0.439 4.402 3.960 0.004 0.000 0.317 148 G HA3 0.439 4.402 3.960 0.004 0.000 0.317 148 G C -0.609 174.339 174.900 0.079 0.000 1.241 148 G CA -0.853 44.370 45.100 0.206 0.000 0.967 148 G HN 0.322 nan 8.290 nan 0.000 0.482 149 K N 0.447 120.891 120.400 0.074 0.000 2.401 149 K HA 0.217 4.539 4.320 0.004 0.000 0.278 149 K C -0.566 176.049 176.600 0.024 0.000 1.018 149 K CA -0.483 55.834 56.287 0.051 0.000 0.981 149 K CB 0.314 32.837 32.500 0.038 0.000 0.933 149 K HN 0.453 nan 8.250 nan 0.000 0.477 150 Y N 5.633 125.868 120.300 -0.109 0.000 2.496 150 Y HA 0.247 4.799 4.550 0.003 0.000 0.334 150 Y C -1.098 174.781 175.900 -0.035 0.000 1.080 150 Y CA -0.357 57.650 58.100 -0.155 0.000 1.355 150 Y CB 0.245 38.634 38.460 -0.120 0.000 1.193 150 Y HN 0.405 nan 8.280 nan 0.000 0.523 151 L N 10.045 130.967 121.223 -0.502 0.000 2.298 151 L HA 0.469 4.811 4.340 0.004 0.000 0.284 151 L C -2.345 174.079 176.870 -0.743 0.000 1.013 151 L CA -2.178 52.348 54.840 -0.524 0.000 0.824 151 L CB 1.566 43.491 42.059 -0.222 0.000 1.221 151 L HN 0.523 nan 8.230 nan 0.000 0.418 152 P HA 0.127 nan 4.420 nan 0.000 0.278 152 P C -0.551 176.678 177.300 -0.119 0.000 1.238 152 P CA -0.273 62.573 63.100 -0.423 0.000 0.794 152 P CB 1.278 32.858 31.700 -0.200 0.000 0.955 153 T N 3.596 118.155 114.554 0.007 0.000 2.738 153 T HA 0.274 4.626 4.350 0.004 0.000 0.298 153 T C 0.104 174.846 174.700 0.070 0.000 0.962 153 T CA -0.307 61.823 62.100 0.049 0.000 0.972 153 T CB 0.175 69.082 68.868 0.066 0.000 0.928 153 T HN 0.270 nan 8.240 nan 0.000 0.474 154 K N 3.434 123.882 120.400 0.080 0.000 2.267 154 K HA 0.576 4.898 4.320 0.004 0.000 0.246 154 K C -2.396 174.277 176.600 0.123 0.000 0.954 154 K CA -2.011 54.330 56.287 0.089 0.000 0.824 154 K CB 1.009 33.557 32.500 0.080 0.000 1.167 154 K HN 0.310 nan 8.250 nan 0.000 0.431 155 P HA 0.076 nan 4.420 nan 0.000 0.269 155 P C -0.992 176.373 177.300 0.107 0.000 1.215 155 P CA -0.124 62.981 63.100 0.008 0.000 0.780 155 P CB 0.247 31.923 31.700 -0.039 0.000 0.898 156 F N 0.000 119.950 119.950 -0.000 0.000 2.286 156 F HA 0.000 4.529 4.527 0.002 0.000 0.279 156 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.002 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574