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_B 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 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.655 125.230 120.570 0.008 0.000 2.815 2 I HA 0.153 4.325 4.170 0.004 0.000 0.291 2 I C -0.596 175.526 176.117 0.008 0.000 1.209 2 I CA 0.638 61.944 61.300 0.010 0.000 1.431 2 I CB 0.307 38.313 38.000 0.010 0.000 1.351 2 I HN 0.615 nan 8.210 nan 0.000 0.585 3 Q N 5.981 125.787 119.800 0.010 0.000 2.372 3 Q HA 0.496 4.839 4.340 0.004 0.000 0.273 3 Q C -1.130 174.875 176.000 0.007 0.000 1.078 3 Q CA -0.756 55.052 55.803 0.007 0.000 0.806 3 Q CB 2.143 30.886 28.738 0.007 0.000 1.332 3 Q HN 0.748 nan 8.270 nan 0.000 0.435 4 S N 0.762 116.464 115.700 0.004 0.000 2.569 4 S HA 0.619 5.092 4.470 0.004 0.000 0.280 4 S C -0.533 174.068 174.600 0.000 0.000 1.111 4 S CA -0.891 57.311 58.200 0.003 0.000 0.887 4 S CB 2.368 65.570 63.200 0.002 0.000 1.095 4 S HN 0.354 nan 8.310 nan 0.000 0.476 5 Q N 0.889 120.688 119.800 -0.002 0.000 2.205 5 Q HA 0.516 4.859 4.340 0.004 0.000 0.249 5 Q C 0.620 176.617 176.000 -0.005 0.000 0.948 5 Q CA -0.493 55.308 55.803 -0.004 0.000 0.895 5 Q CB 1.666 30.401 28.738 -0.006 0.000 1.249 5 Q HN 0.936 nan 8.270 nan 0.000 0.458 6 I N -2.330 118.237 120.570 -0.005 0.000 4.439 6 I HA 0.364 4.536 4.170 0.004 0.000 0.331 6 I C 0.034 176.147 176.117 -0.006 0.000 1.345 6 I CA -0.257 61.039 61.300 -0.006 0.000 1.193 6 I CB 0.739 38.737 38.000 -0.004 0.000 1.221 6 I HN 0.237 nan 8.210 nan 0.000 0.429 7 N N 2.294 120.990 118.700 -0.006 0.000 2.491 7 N HA 0.275 5.018 4.740 0.004 0.000 0.274 7 N C 0.927 176.433 175.510 -0.008 0.000 1.023 7 N CA -0.790 52.256 53.050 -0.007 0.000 0.902 7 N CB 1.466 39.950 38.487 -0.005 0.000 1.267 7 N HN 0.298 nan 8.380 nan 0.000 0.503 8 R N 2.849 123.343 120.500 -0.010 0.000 2.159 8 R HA -0.071 4.271 4.340 0.004 0.000 0.237 8 R C 0.207 176.501 176.300 -0.010 0.000 1.131 8 R CA 1.043 57.136 56.100 -0.012 0.000 0.982 8 R CB -0.289 30.002 30.300 -0.015 0.000 0.868 8 R HN 0.371 nan 8.270 nan 0.000 0.453 9 N N 1.171 119.866 118.700 -0.008 0.000 2.309 9 N HA -0.070 4.673 4.740 0.004 0.000 0.182 9 N C 1.799 177.306 175.510 -0.005 0.000 1.018 9 N CA 1.162 54.209 53.050 -0.006 0.000 0.876 9 N CB -0.133 38.351 38.487 -0.005 0.000 0.972 9 N HN 0.335 nan 8.380 nan 0.000 0.434 10 I N 0.886 121.454 120.570 -0.005 0.000 2.142 10 I HA -0.227 3.945 4.170 0.004 0.000 0.240 10 I C 2.306 178.421 176.117 -0.004 0.000 1.078 10 I CA 1.077 62.374 61.300 -0.004 0.000 1.343 10 I CB -0.069 37.929 38.000 -0.003 0.000 1.046 10 I HN 0.010 nan 8.210 nan 0.000 0.405 11 R N 0.530 121.026 120.500 -0.007 0.000 2.115 11 R HA 0.013 4.356 4.340 0.004 0.000 0.226 11 R C 2.217 178.513 176.300 -0.007 0.000 1.100 11 R CA 1.016 57.111 56.100 -0.008 0.000 0.980 11 R CB -0.557 29.734 30.300 -0.014 0.000 0.875 11 R HN 0.416 nan 8.270 nan 0.000 0.445 12 L N 0.534 121.752 121.223 -0.008 0.000 2.109 12 L HA -0.151 4.192 4.340 0.004 0.000 0.207 12 L C 1.725 178.596 176.870 0.001 0.000 1.086 12 L CA 1.080 55.917 54.840 -0.005 0.000 0.760 12 L CB -0.432 41.622 42.059 -0.007 0.000 0.910 12 L HN 0.033 nan 8.230 nan 0.000 0.437 13 D N 0.221 120.622 120.400 0.000 0.000 2.117 13 D HA -0.187 4.456 4.640 0.004 0.000 0.197 13 D C 2.057 178.360 176.300 0.005 0.000 0.987 13 D CA 1.054 55.055 54.000 0.002 0.000 0.829 13 D CB -0.124 40.676 40.800 0.001 0.000 0.961 13 D HN 0.119 nan 8.370 nan 0.000 0.460 14 L N 1.018 122.243 121.223 0.004 0.000 2.046 14 L HA -0.085 4.257 4.340 0.004 0.000 0.208 14 L C 2.121 178.998 176.870 0.011 0.000 1.077 14 L CA 1.827 56.671 54.840 0.006 0.000 0.747 14 L CB -0.923 41.138 42.059 0.004 0.000 0.896 14 L HN -0.019 nan 8.230 nan 0.000 0.432 15 A N -0.541 122.287 122.820 0.012 0.000 1.892 15 A HA -0.273 4.050 4.320 0.004 0.000 0.218 15 A C 2.012 179.614 177.584 0.030 0.000 1.188 15 A CA 2.149 54.200 52.037 0.023 0.000 0.631 15 A CB -0.980 18.030 19.000 0.017 0.000 0.822 15 A HN 0.585 nan 8.150 nan 0.000 0.447 16 D N -0.096 120.316 120.400 0.020 0.000 2.144 16 D HA -0.038 4.604 4.640 0.004 0.000 0.199 16 D C 2.219 178.529 176.300 0.016 0.000 0.984 16 D CA 1.461 55.473 54.000 0.020 0.000 0.834 16 D CB -0.457 40.352 40.800 0.014 0.000 0.955 16 D HN 0.461 nan 8.370 nan 0.000 0.465 17 A N 0.931 123.758 122.820 0.012 0.000 1.898 17 A HA -0.115 4.207 4.320 0.004 0.000 0.216 17 A C 2.387 179.975 177.584 0.007 0.000 1.181 17 A CA 0.733 52.774 52.037 0.007 0.000 0.620 17 A CB -0.708 18.296 19.000 0.005 0.000 0.819 17 A HN 0.156 nan 8.150 nan 0.000 0.442 18 I N -0.192 120.385 120.570 0.013 0.000 2.151 18 I HA -0.303 3.869 4.170 0.004 0.000 0.243 18 I C 2.371 178.492 176.117 0.005 0.000 1.080 18 I CA 1.368 62.677 61.300 0.014 0.000 1.339 18 I CB -0.335 37.685 38.000 0.033 0.000 1.039 18 I HN 0.310 nan 8.210 nan 0.000 0.409 19 L N -0.388 120.848 121.223 0.021 0.000 2.093 19 L HA -0.210 4.133 4.340 0.004 0.000 0.208 19 L C 2.534 179.397 176.870 -0.011 0.000 1.085 19 L CA 0.755 55.602 54.840 0.013 0.000 0.755 19 L CB -0.500 41.590 42.059 0.051 0.000 0.904 19 L HN 0.283 nan 8.230 nan 0.000 0.435 20 L N -0.523 120.698 121.223 -0.004 0.000 1.994 20 L HA -0.217 4.126 4.340 0.004 0.000 0.208 20 L C 2.788 179.647 176.870 -0.020 0.000 1.071 20 L CA 2.043 56.878 54.840 -0.009 0.000 0.745 20 L CB -0.666 41.391 42.059 -0.003 0.000 0.892 20 L HN 0.173 nan 8.230 nan 0.000 0.431 21 S N -0.720 114.968 115.700 -0.020 0.000 2.365 21 S HA -0.325 4.147 4.470 0.004 0.000 0.225 21 S C 2.241 176.815 174.600 -0.044 0.000 1.039 21 S CA 1.995 60.180 58.200 -0.026 0.000 1.033 21 S CB -0.438 62.749 63.200 -0.020 0.000 0.887 21 S HN 0.538 nan 8.310 nan 0.000 0.447 22 K N 0.421 120.783 120.400 -0.063 0.000 2.032 22 K HA -0.079 4.244 4.320 0.004 0.000 0.209 22 K C 2.196 178.735 176.600 -0.101 0.000 1.048 22 K CA 1.344 57.566 56.287 -0.110 0.000 0.927 22 K CB -0.562 31.827 32.500 -0.185 0.000 0.712 22 K HN 0.416 nan 8.250 nan 0.000 0.441 23 A N 1.313 124.089 122.820 -0.074 0.000 1.898 23 A HA -0.152 4.170 4.320 0.004 0.000 0.216 23 A C 1.916 179.475 177.584 -0.041 0.000 1.181 23 A CA 1.599 53.602 52.037 -0.056 0.000 0.620 23 A CB -0.341 18.639 19.000 -0.034 0.000 0.819 23 A HN 0.318 nan 8.150 nan 0.000 0.442 24 K N -0.108 120.271 120.400 -0.034 0.000 2.057 24 K HA -0.127 4.196 4.320 0.004 0.000 0.207 24 K C 1.665 178.248 176.600 -0.029 0.000 1.049 24 K CA 1.695 57.966 56.287 -0.026 0.000 0.931 24 K CB -0.149 32.339 32.500 -0.021 0.000 0.714 24 K HN 0.404 nan 8.250 nan 0.000 0.440 25 K N 0.623 121.001 120.400 -0.038 0.000 2.487 25 K HA -0.056 4.266 4.320 0.004 0.000 0.192 25 K C -0.188 176.385 176.600 -0.044 0.000 1.027 25 K CA 0.321 56.585 56.287 -0.038 0.000 1.054 25 K CB 0.133 32.609 32.500 -0.041 0.000 0.824 25 K HN 0.064 nan 8.250 nan 0.000 0.510 26 D N 1.203 121.572 120.400 -0.051 0.000 2.689 26 D HA -0.172 4.470 4.640 0.004 0.000 0.237 26 D C -1.048 175.211 176.300 -0.068 0.000 1.148 26 D CA 0.588 54.556 54.000 -0.053 0.000 0.656 26 D CB -1.036 39.743 40.800 -0.035 0.000 1.050 26 D HN 0.154 nan 8.370 nan 0.000 0.426 27 L N -0.072 121.091 121.223 -0.100 0.000 2.375 27 L HA 0.535 4.878 4.340 0.004 0.000 0.268 27 L C 1.115 177.875 176.870 -0.183 0.000 1.058 27 L CA -0.712 54.057 54.840 -0.119 0.000 0.803 27 L CB 1.632 43.617 42.059 -0.124 0.000 1.212 27 L HN 0.197 nan 8.230 nan 0.000 0.451 28 S N -0.373 115.236 115.700 -0.152 0.000 2.651 28 S HA 0.421 4.893 4.470 0.004 0.000 0.291 28 S C 0.700 175.183 174.600 -0.194 0.000 1.141 28 S CA -0.652 57.453 58.200 -0.158 0.000 1.027 28 S CB 0.941 64.121 63.200 -0.033 0.000 1.043 28 S HN 0.441 nan 8.310 nan 0.000 0.530 29 F N 1.090 121.045 119.950 0.007 0.000 2.171 29 F HA -0.010 4.520 4.527 0.005 0.000 0.300 29 F C 2.850 178.656 175.800 0.011 0.000 1.090 29 F CA 1.358 59.363 58.000 0.007 0.000 1.293 29 F CB -0.789 38.215 39.000 0.005 0.000 1.013 29 F HN 0.794 nan 8.300 nan 0.000 0.486 30 A N 0.776 123.702 122.820 0.176 0.000 1.873 30 A HA -0.296 4.027 4.320 0.004 0.000 0.218 30 A C 2.184 179.807 177.584 0.066 0.000 1.193 30 A CA 2.212 54.311 52.037 0.103 0.000 0.629 30 A CB -1.027 18.019 19.000 0.076 0.000 0.826 30 A HN 0.581 nan 8.150 nan 0.000 0.447 31 E N -0.350 119.872 120.200 0.037 0.000 2.208 31 E HA -0.095 4.257 4.350 0.004 0.000 0.193 31 E C 1.860 178.471 176.600 0.019 0.000 0.988 31 E CA 1.083 57.494 56.400 0.017 0.000 0.828 31 E CB -0.409 29.289 29.700 -0.003 0.000 0.763 31 E HN 0.631 nan 8.360 nan 0.000 0.478 32 I N 1.773 122.355 120.570 0.020 0.000 2.315 32 I HA -0.210 3.963 4.170 0.004 0.000 0.248 32 I C 2.641 178.795 176.117 0.061 0.000 1.117 32 I CA 1.245 62.563 61.300 0.031 0.000 1.404 32 I CB -0.213 37.804 38.000 0.028 0.000 1.071 32 I HN 0.226 nan 8.210 nan 0.000 0.419 33 A N -0.417 122.453 122.820 0.085 0.000 2.016 33 A HA -0.145 4.177 4.320 0.004 0.000 0.217 33 A C 0.985 178.605 177.584 0.060 0.000 1.162 33 A CA 0.375 52.464 52.037 0.087 0.000 0.662 33 A CB -0.582 18.480 19.000 0.103 0.000 0.812 33 A HN 0.386 nan 8.150 nan 0.000 0.450 34 D N -1.030 119.399 120.400 0.048 0.000 2.531 34 D HA 0.328 4.970 4.640 0.004 0.000 0.239 34 D C 1.248 177.565 176.300 0.028 0.000 1.144 34 D CA 1.858 55.878 54.000 0.033 0.000 0.869 34 D CB 0.051 40.866 40.800 0.025 0.000 1.160 34 D HN 0.580 nan 8.370 nan 0.000 0.484 35 G N 2.294 111.108 108.800 0.024 0.000 2.194 35 G HA2 -0.321 3.641 3.960 0.004 0.000 0.236 35 G HA3 -0.321 3.641 3.960 0.004 0.000 0.236 35 G C 1.105 176.018 174.900 0.022 0.000 0.987 35 G CA 0.749 45.861 45.100 0.019 0.000 0.635 35 G HN 0.751 nan 8.290 nan 0.000 0.520 36 T N -2.083 112.489 114.554 0.031 0.000 3.054 36 T HA 0.415 4.768 4.350 0.004 0.000 0.259 36 T C 2.567 177.280 174.700 0.023 0.000 1.092 36 T CA 1.810 63.931 62.100 0.036 0.000 1.121 36 T CB 0.193 69.097 68.868 0.060 0.000 0.912 36 T HN 2.195 nan 8.240 nan 0.000 0.489 37 G N 1.221 110.030 108.800 0.015 0.000 2.179 37 G HA2 -0.203 3.760 3.960 0.004 0.000 0.260 37 G HA3 -0.203 3.760 3.960 0.004 0.000 0.260 37 G C -0.086 174.807 174.900 -0.011 0.000 0.977 37 G CA 0.405 45.504 45.100 -0.001 0.000 0.641 37 G HN 0.649 nan 8.290 nan 0.000 0.533 38 L N 0.256 121.486 121.223 0.012 0.000 2.330 38 L HA 0.818 5.160 4.340 0.004 0.000 0.271 38 L C 0.988 177.890 176.870 0.053 0.000 1.013 38 L CA -0.825 54.023 54.840 0.013 0.000 0.816 38 L CB 1.797 43.896 42.059 0.068 0.000 1.287 38 L HN 0.246 nan 8.230 nan 0.000 0.435 39 A N 0.792 123.644 122.820 0.053 0.000 2.498 39 A HA 0.041 4.364 4.320 0.004 0.000 0.239 39 A C 1.168 178.817 177.584 0.109 0.000 1.068 39 A CA -0.006 52.071 52.037 0.066 0.000 0.766 39 A CB 0.236 19.267 19.000 0.052 0.000 1.003 39 A HN 0.972 nan 8.150 nan 0.000 0.497 40 E N 1.952 122.196 120.200 0.073 0.000 2.097 40 E HA -0.245 4.107 4.350 0.004 0.000 0.196 40 E C 2.032 178.658 176.600 0.042 0.000 1.000 40 E CA 1.626 58.068 56.400 0.071 0.000 0.804 40 E CB -0.162 29.574 29.700 0.059 0.000 0.740 40 E HN 0.830 nan 8.360 nan 0.000 0.454 41 A N 0.364 123.201 122.820 0.028 0.000 1.933 41 A HA -0.184 4.139 4.320 0.004 0.000 0.218 41 A C 1.977 179.566 177.584 0.009 0.000 1.175 41 A CA 1.332 53.362 52.037 -0.011 0.000 0.628 41 A CB -0.823 18.172 19.000 -0.009 0.000 0.814 41 A HN 0.493 nan 8.150 nan 0.000 0.444 42 F N 0.592 120.522 119.950 -0.033 0.000 2.084 42 F HA -0.135 4.395 4.527 0.005 0.000 0.296 42 F C 2.313 178.107 175.800 -0.011 0.000 1.111 42 F CA 1.997 59.986 58.000 -0.018 0.000 1.224 42 F CB -0.280 38.713 39.000 -0.011 0.000 0.991 42 F HN 0.031 nan 8.300 nan 0.000 0.471 43 V N -0.163 119.832 119.914 0.134 0.000 2.287 43 V HA -0.348 3.774 4.120 0.004 0.000 0.248 43 V C 2.298 178.376 176.094 -0.028 0.000 1.053 43 V CA 2.440 64.782 62.300 0.071 0.000 1.027 43 V CB -1.341 30.564 31.823 0.137 0.000 0.646 43 V HN 0.430 nan 8.190 nan 0.000 0.447 44 T N 0.483 115.007 114.554 -0.049 0.000 2.708 44 T HA -0.178 4.175 4.350 0.004 0.000 0.266 44 T C 2.111 176.691 174.700 -0.200 0.000 1.037 44 T CA 1.703 63.711 62.100 -0.153 0.000 1.146 44 T CB -0.531 68.106 68.868 -0.385 0.000 0.865 44 T HN 0.583 nan 8.240 nan 0.000 0.435 45 A N 1.602 124.281 122.820 -0.234 0.000 1.917 45 A HA 0.025 4.348 4.320 0.004 0.000 0.219 45 A C 2.659 180.095 177.584 -0.246 0.000 1.182 45 A CA 2.106 53.993 52.037 -0.250 0.000 0.633 45 A CB -1.217 17.610 19.000 -0.289 0.000 0.819 45 A HN 0.530 nan 8.150 nan 0.000 0.448 46 A N -0.178 122.454 122.820 -0.313 0.000 1.877 46 A HA -0.076 4.247 4.320 0.004 0.000 0.216 46 A C 2.164 179.689 177.584 -0.100 0.000 1.186 46 A CA 1.548 53.447 52.037 -0.230 0.000 0.620 46 A CB -0.714 18.151 19.000 -0.226 0.000 0.822 46 A HN 0.498 nan 8.150 nan 0.000 0.443 47 L N -0.748 120.446 121.223 -0.049 0.000 2.081 47 L HA -0.182 4.161 4.340 0.004 0.000 0.212 47 L C 1.916 178.791 176.870 0.007 0.000 1.080 47 L CA 1.068 55.920 54.840 0.020 0.000 0.754 47 L CB -0.562 41.566 42.059 0.116 0.000 0.893 47 L HN 0.356 nan 8.230 nan 0.000 0.433 48 L N -0.354 120.848 121.223 -0.034 0.000 2.627 48 L HA 0.175 4.517 4.340 0.004 0.000 0.232 48 L C 1.330 178.169 176.870 -0.051 0.000 1.150 48 L CA 0.455 55.272 54.840 -0.038 0.000 0.917 48 L CB -0.366 41.649 42.059 -0.074 0.000 1.104 48 L HN 0.490 nan 8.230 nan 0.000 0.445 49 G N -0.341 108.424 108.800 -0.059 0.000 2.141 49 G HA2 -0.229 3.733 3.960 0.004 0.000 0.231 49 G HA3 -0.229 3.733 3.960 0.004 0.000 0.231 49 G C 0.728 175.584 174.900 -0.072 0.000 0.984 49 G CA -0.058 45.010 45.100 -0.054 0.000 0.660 49 G HN 0.342 nan 8.290 nan 0.000 0.525 50 Q N -0.705 119.031 119.800 -0.108 0.000 2.217 50 Q HA 0.279 4.621 4.340 0.004 0.000 0.217 50 Q C 0.764 176.671 176.000 -0.154 0.000 0.844 50 Q CA 0.678 56.412 55.803 -0.115 0.000 0.957 50 Q CB 0.843 29.511 28.738 -0.116 0.000 1.127 50 Q HN 0.662 nan 8.270 nan 0.000 0.503 51 Q N -0.660 119.015 119.800 -0.208 0.000 2.511 51 Q HA 0.697 5.039 4.340 0.004 0.000 0.289 51 Q C -1.348 174.557 176.000 -0.160 0.000 1.021 51 Q CA -0.619 55.024 55.803 -0.267 0.000 0.785 51 Q CB 2.014 30.288 28.738 -0.772 0.000 1.472 51 Q HN 0.054 nan 8.270 nan 0.000 0.411 52 A N 1.436 124.233 122.820 -0.039 0.000 2.305 52 A HA 0.714 5.036 4.320 0.004 0.000 0.322 52 A C -0.530 177.130 177.584 0.128 0.000 1.187 52 A CA -0.491 51.568 52.037 0.036 0.000 0.825 52 A CB 0.424 19.463 19.000 0.064 0.000 1.164 52 A HN 0.558 nan 8.150 nan 0.000 0.498 53 L N 3.341 124.623 121.223 0.098 0.000 2.312 53 L HA 0.351 4.693 4.340 0.004 0.000 0.281 53 L C -2.002 174.935 176.870 0.111 0.000 1.070 53 L CA -1.909 53.021 54.840 0.150 0.000 0.805 53 L CB 1.325 43.443 42.059 0.098 0.000 1.174 53 L HN 0.477 nan 8.230 nan 0.000 0.434 54 P HA 0.022 nan 4.420 nan 0.000 0.271 54 P C 0.202 177.531 177.300 0.049 0.000 1.233 54 P CA -0.166 62.971 63.100 0.062 0.000 0.789 54 P CB 0.716 32.442 31.700 0.043 0.000 0.951 55 A N 1.595 124.435 122.820 0.034 0.000 1.917 55 A HA -0.239 4.084 4.320 0.004 0.000 0.219 55 A C 1.718 179.318 177.584 0.026 0.000 1.182 55 A CA 2.118 54.171 52.037 0.027 0.000 0.633 55 A CB -1.297 17.714 19.000 0.019 0.000 0.819 55 A HN 0.499 nan 8.150 nan 0.000 0.448 56 D N -0.165 120.249 120.400 0.024 0.000 2.097 56 D HA 0.006 4.648 4.640 0.004 0.000 0.197 56 D C 2.301 178.618 176.300 0.028 0.000 0.984 56 D CA 1.484 55.496 54.000 0.021 0.000 0.826 56 D CB -0.562 40.248 40.800 0.016 0.000 0.973 56 D HN 0.409 nan 8.370 nan 0.000 0.460 57 A N 1.200 124.043 122.820 0.038 0.000 1.883 57 A HA -0.135 4.187 4.320 0.004 0.000 0.217 57 A C 2.321 179.934 177.584 0.048 0.000 1.186 57 A CA 2.552 54.620 52.037 0.051 0.000 0.624 57 A CB -0.844 18.202 19.000 0.077 0.000 0.822 57 A HN 0.246 nan 8.150 nan 0.000 0.444 58 A N -0.640 122.207 122.820 0.046 0.000 1.933 58 A HA -0.147 4.176 4.320 0.004 0.000 0.218 58 A C 2.257 179.857 177.584 0.028 0.000 1.175 58 A CA 1.521 53.580 52.037 0.037 0.000 0.628 58 A CB -0.429 18.591 19.000 0.034 0.000 0.814 58 A HN 0.558 nan 8.150 nan 0.000 0.444 59 R N -0.744 119.771 120.500 0.024 0.000 2.075 59 R HA 0.020 4.362 4.340 0.004 0.000 0.232 59 R C 2.084 178.394 176.300 0.018 0.000 1.126 59 R CA 1.267 57.377 56.100 0.018 0.000 0.963 59 R CB -0.462 29.847 30.300 0.015 0.000 0.858 59 R HN 0.498 nan 8.270 nan 0.000 0.435 60 L N 0.487 121.723 121.223 0.021 0.000 1.989 60 L HA -0.190 4.152 4.340 0.004 0.000 0.211 60 L C 2.588 179.470 176.870 0.020 0.000 1.071 60 L CA 1.422 56.274 54.840 0.020 0.000 0.749 60 L CB -0.627 41.446 42.059 0.024 0.000 0.890 60 L HN 0.180 nan 8.230 nan 0.000 0.431 61 V N -2.597 117.333 119.914 0.027 0.000 2.548 61 V HA -0.025 4.097 4.120 0.004 0.000 0.249 61 V C 2.257 178.362 176.094 0.018 0.000 1.055 61 V CA 1.660 63.976 62.300 0.026 0.000 1.065 61 V CB -1.342 30.505 31.823 0.041 0.000 0.681 61 V HN 0.390 nan 8.190 nan 0.000 0.462 62 G N 0.056 108.866 108.800 0.017 0.000 2.422 62 G HA2 -0.136 3.826 3.960 0.004 0.000 0.218 62 G HA3 -0.136 3.826 3.960 0.004 0.000 0.218 62 G C 1.727 176.631 174.900 0.007 0.000 1.146 62 G CA 1.219 46.326 45.100 0.012 0.000 0.769 62 G HN 0.892 nan 8.290 nan 0.000 0.547 63 A N 0.915 123.740 122.820 0.007 0.000 1.873 63 A HA 0.029 4.351 4.320 0.004 0.000 0.215 63 A C 2.292 179.877 177.584 0.001 0.000 1.186 63 A CA 1.875 53.914 52.037 0.004 0.000 0.616 63 A CB -0.356 18.647 19.000 0.005 0.000 0.823 63 A HN 0.358 nan 8.150 nan 0.000 0.442 64 K N -0.627 119.774 120.400 0.001 0.000 2.103 64 K HA -0.033 4.289 4.320 0.004 0.000 0.207 64 K C 1.282 177.875 176.600 -0.012 0.000 1.048 64 K CA 1.298 57.582 56.287 -0.005 0.000 0.930 64 K CB -0.262 32.235 32.500 -0.004 0.000 0.716 64 K HN 0.454 nan 8.250 nan 0.000 0.444 65 L N 0.192 121.410 121.223 -0.009 0.000 2.640 65 L HA 0.063 4.405 4.340 0.004 0.000 0.230 65 L C -0.161 176.704 176.870 -0.009 0.000 1.123 65 L CA -0.207 54.624 54.840 -0.013 0.000 0.900 65 L CB 0.086 42.139 42.059 -0.011 0.000 1.146 65 L HN 0.181 nan 8.230 nan 0.000 0.484 66 D N 1.363 121.760 120.400 -0.006 0.000 2.705 66 D HA -0.194 4.448 4.640 0.004 0.000 0.240 66 D C -0.403 175.896 176.300 -0.002 0.000 1.137 66 D CA 0.615 54.612 54.000 -0.004 0.000 0.677 66 D CB -0.941 39.855 40.800 -0.006 0.000 1.049 66 D HN 0.149 nan 8.370 nan 0.000 0.427 67 L N 0.876 122.099 121.223 0.001 0.000 2.357 67 L HA 0.370 4.713 4.340 0.004 0.000 0.273 67 L C 1.255 178.127 176.870 0.003 0.000 1.080 67 L CA -0.985 53.856 54.840 0.003 0.000 0.803 67 L CB 0.879 42.941 42.059 0.005 0.000 1.174 67 L HN 0.155 nan 8.230 nan 0.000 0.443 68 D N 0.728 121.130 120.400 0.003 0.000 2.384 68 D HA -0.013 4.630 4.640 0.004 0.000 0.244 68 D C 0.665 176.967 176.300 0.004 0.000 1.251 68 D CA -0.362 53.639 54.000 0.003 0.000 0.961 68 D CB 0.703 41.504 40.800 0.002 0.000 1.116 68 D HN 0.351 nan 8.370 nan 0.000 0.484 69 E N -0.345 119.858 120.200 0.004 0.000 2.106 69 E HA -0.131 4.221 4.350 0.004 0.000 0.192 69 E C 1.348 177.951 176.600 0.005 0.000 0.984 69 E CA 0.901 57.304 56.400 0.005 0.000 0.806 69 E CB -0.241 29.461 29.700 0.004 0.000 0.750 69 E HN 0.496 nan 8.360 nan 0.000 0.458 70 D N 0.287 120.689 120.400 0.004 0.000 2.117 70 D HA -0.074 4.569 4.640 0.004 0.000 0.197 70 D C 2.002 178.305 176.300 0.005 0.000 0.987 70 D CA 0.988 54.991 54.000 0.004 0.000 0.829 70 D CB -0.131 40.670 40.800 0.003 0.000 0.961 70 D HN -0.010 nan 8.370 nan 0.000 0.460 71 S N 0.023 115.726 115.700 0.005 0.000 2.368 71 S HA -0.050 4.422 4.470 0.004 0.000 0.224 71 S C 2.188 176.793 174.600 0.008 0.000 1.029 71 S CA 0.379 58.583 58.200 0.006 0.000 0.988 71 S CB -0.102 63.102 63.200 0.006 0.000 0.838 71 S HN 0.261 nan 8.310 nan 0.000 0.462 72 I N 1.124 121.700 120.570 0.009 0.000 2.264 72 I HA -0.193 3.979 4.170 0.004 0.000 0.248 72 I C 2.277 178.401 176.117 0.013 0.000 1.111 72 I CA 0.828 62.135 61.300 0.012 0.000 1.382 72 I CB -0.254 37.753 38.000 0.012 0.000 1.060 72 I HN 0.232 nan 8.210 nan 0.000 0.418 73 L N 0.511 121.740 121.223 0.010 0.000 2.056 73 L HA -0.146 4.197 4.340 0.004 0.000 0.207 73 L C 2.271 179.147 176.870 0.010 0.000 1.078 73 L CA 1.717 56.563 54.840 0.010 0.000 0.749 73 L CB -0.423 41.640 42.059 0.008 0.000 0.901 73 L HN 0.117 nan 8.230 nan 0.000 0.433 74 L N -1.054 120.174 121.223 0.007 0.000 2.079 74 L HA -0.259 4.083 4.340 0.004 0.000 0.210 74 L C 2.478 179.351 176.870 0.005 0.000 1.081 74 L CA 1.259 56.102 54.840 0.005 0.000 0.752 74 L CB -0.531 41.529 42.059 0.003 0.000 0.896 74 L HN 0.319 nan 8.230 nan 0.000 0.433 75 L N -0.797 120.431 121.223 0.008 0.000 2.265 75 L HA -0.233 4.110 4.340 0.004 0.000 0.215 75 L C 2.277 179.156 176.870 0.016 0.000 1.117 75 L CA 1.084 55.930 54.840 0.009 0.000 0.782 75 L CB -0.286 41.782 42.059 0.015 0.000 0.914 75 L HN 0.392 nan 8.230 nan 0.000 0.441 76 Q N -1.161 118.651 119.800 0.020 0.000 2.408 76 Q HA 0.129 4.472 4.340 0.004 0.000 0.205 76 Q C 0.466 176.480 176.000 0.023 0.000 0.919 76 Q CA -0.043 55.777 55.803 0.028 0.000 0.932 76 Q CB 0.325 29.079 28.738 0.026 0.000 1.058 76 Q HN 0.450 nan 8.270 nan 0.000 0.517 77 M N 1.351 120.960 119.600 0.014 0.000 2.238 77 M HA 0.078 4.561 4.480 0.004 0.000 0.347 77 M C -0.157 176.149 176.300 0.010 0.000 1.173 77 M CA -0.170 55.137 55.300 0.010 0.000 1.147 77 M CB 0.644 33.248 32.600 0.005 0.000 1.547 77 M HN -0.000 nan 8.290 nan 0.000 0.455 78 I N 5.656 126.233 120.570 0.012 0.000 2.587 78 I HA 0.120 4.292 4.170 0.004 0.000 0.284 78 I C -1.807 174.310 176.117 -0.000 0.000 1.134 78 I CA -2.281 59.026 61.300 0.011 0.000 1.410 78 I CB -0.612 37.396 38.000 0.015 0.000 1.392 78 I HN 0.339 nan 8.210 nan 0.000 0.545 79 P HA 0.112 nan 4.420 nan 0.000 0.276 79 P C -0.471 176.820 177.300 -0.016 0.000 1.252 79 P CA -0.734 62.356 63.100 -0.017 0.000 0.802 79 P CB 1.378 33.058 31.700 -0.032 0.000 1.035 80 L N 3.086 124.299 121.223 -0.016 0.000 2.334 80 L HA 0.232 4.574 4.340 0.004 0.000 0.286 80 L C 0.508 177.365 176.870 -0.022 0.000 1.108 80 L CA -0.144 54.687 54.840 -0.016 0.000 0.875 80 L CB -0.913 41.138 42.059 -0.013 0.000 1.246 80 L HN 0.400 nan 8.230 nan 0.000 0.439 81 R N 3.132 123.617 120.500 -0.026 0.000 2.615 81 R HA 0.616 4.958 4.340 0.004 0.000 0.270 81 R C 0.061 176.341 176.300 -0.032 0.000 1.081 81 R CA 0.097 56.177 56.100 -0.034 0.000 1.154 81 R CB 0.894 31.171 30.300 -0.038 0.000 1.063 81 R HN 0.859 nan 8.270 nan 0.000 0.519 82 G N 0.286 109.064 108.800 -0.037 0.000 2.648 82 G HA2 -0.114 3.849 3.960 0.004 0.000 0.317 82 G HA3 -0.114 3.849 3.960 0.004 0.000 0.317 82 G C 0.162 175.043 174.900 -0.032 0.000 1.216 82 G CA -0.443 44.637 45.100 -0.033 0.000 1.210 82 G HN 0.839 nan 8.290 nan 0.000 0.583 83 C N 1.186 120.464 119.300 -0.037 0.000 2.673 83 C HA 0.574 5.036 4.460 0.004 0.000 0.264 83 C C 1.317 176.292 174.990 -0.025 0.000 1.304 83 C CA -0.466 58.531 59.018 -0.034 0.000 1.727 83 C CB -1.196 26.517 27.740 -0.046 0.000 1.932 83 C HN 0.588 nan 8.230 nan 0.000 0.563 84 I N 2.807 123.363 120.570 -0.024 0.000 2.416 84 I HA 0.159 4.331 4.170 0.004 0.000 0.288 84 I C 1.375 177.480 176.117 -0.020 0.000 1.051 84 I CA 0.274 61.562 61.300 -0.020 0.000 1.375 84 I CB 0.796 38.780 38.000 -0.026 0.000 1.407 84 I HN 0.181 nan 8.210 nan 0.000 0.516 85 D N 3.989 124.379 120.400 -0.016 0.000 2.092 85 D HA -0.233 4.410 4.640 0.004 0.000 0.193 85 D C 0.603 176.893 176.300 -0.018 0.000 0.994 85 D CA 1.696 55.687 54.000 -0.014 0.000 0.828 85 D CB 0.248 41.042 40.800 -0.010 0.000 0.963 85 D HN 0.578 nan 8.370 nan 0.000 0.450 86 D N -1.635 118.750 120.400 -0.024 0.000 2.735 86 D HA 0.264 4.907 4.640 0.004 0.000 0.291 86 D C 0.032 176.308 176.300 -0.040 0.000 1.205 86 D CA -0.310 53.675 54.000 -0.026 0.000 0.777 86 D CB -0.146 40.641 40.800 -0.021 0.000 1.234 86 D HN 0.198 nan 8.370 nan 0.000 0.520 87 R N -0.070 120.404 120.500 -0.042 0.000 2.299 87 R HA -0.199 4.143 4.340 0.004 0.000 0.153 87 R C 0.004 176.230 176.300 -0.123 0.000 0.885 87 R CA 1.479 57.547 56.100 -0.053 0.000 1.883 87 R CB -1.192 29.088 30.300 -0.033 0.000 0.864 87 R HN 0.313 nan 8.270 nan 0.000 0.666 88 I N 2.386 122.857 120.570 -0.165 0.000 2.362 88 I HA 0.328 4.501 4.170 0.004 0.000 0.289 88 I C -2.145 173.877 176.117 -0.158 0.000 0.994 88 I CA -2.995 58.111 61.300 -0.325 0.000 1.158 88 I CB 0.922 38.744 38.000 -0.296 0.000 1.315 88 I HN -0.080 nan 8.210 nan 0.000 0.451 89 P HA 0.146 nan 4.420 nan 0.000 0.269 89 P C 0.971 178.320 177.300 0.082 0.000 1.209 89 P CA 0.019 63.130 63.100 0.018 0.000 0.776 89 P CB 0.582 32.329 31.700 0.078 0.000 0.876 90 T N -2.239 112.341 114.554 0.043 0.000 3.044 90 T HA 0.018 4.370 4.350 0.004 0.000 0.255 90 T C 0.513 175.236 174.700 0.039 0.000 1.073 90 T CA 0.172 62.283 62.100 0.019 0.000 1.125 90 T CB -0.565 68.300 68.868 -0.006 0.000 0.908 90 T HN 0.328 nan 8.240 nan 0.000 0.480 91 D N 2.886 123.327 120.400 0.069 0.000 2.383 91 D HA 0.226 4.869 4.640 0.004 0.000 0.252 91 D C -1.601 174.773 176.300 0.122 0.000 1.166 91 D CA -2.044 52.002 54.000 0.076 0.000 0.879 91 D CB 1.455 42.300 40.800 0.075 0.000 1.164 91 D HN -0.026 nan 8.370 nan 0.000 0.462 92 P HA -0.149 nan 4.420 nan 0.000 0.216 92 P C 1.083 178.472 177.300 0.148 0.000 1.153 92 P CA 1.315 64.485 63.100 0.118 0.000 0.858 92 P CB 0.153 31.889 31.700 0.060 0.000 0.789 93 T N -0.925 113.706 114.554 0.128 0.000 2.708 93 T HA -0.151 4.202 4.350 0.004 0.000 0.266 93 T C 1.810 176.661 174.700 0.252 0.000 1.037 93 T CA 1.511 63.702 62.100 0.151 0.000 1.146 93 T CB -0.793 68.158 68.868 0.140 0.000 0.865 93 T HN 0.099 nan 8.240 nan 0.000 0.435 94 M N -0.302 119.443 119.600 0.241 0.000 2.117 94 M HA -0.052 4.431 4.480 0.004 0.000 0.262 94 M C 2.224 178.691 176.300 0.279 0.000 1.065 94 M CA 1.607 57.076 55.300 0.282 0.000 1.114 94 M CB -0.521 32.174 32.600 0.159 0.000 1.361 94 M HN 0.224 nan 8.290 nan 0.000 0.408 95 Y N 1.607 121.990 120.300 0.139 0.000 2.151 95 Y HA -0.312 4.236 4.550 -0.002 0.000 0.284 95 Y C 2.575 178.563 175.900 0.146 0.000 1.166 95 Y CA 1.760 59.938 58.100 0.132 0.000 1.163 95 Y CB -0.233 38.269 38.460 0.069 0.000 0.974 95 Y HN 0.217 nan 8.280 nan 0.000 0.511 96 Q N -0.492 119.349 119.800 0.069 0.000 2.197 96 Q HA -0.220 4.123 4.340 0.004 0.000 0.207 96 Q C 2.162 177.992 176.000 -0.283 0.000 0.984 96 Q CA 1.943 57.670 55.803 -0.127 0.000 0.869 96 Q CB -0.770 27.829 28.738 -0.232 0.000 0.906 96 Q HN 0.594 nan 8.270 nan 0.000 0.426 97 F N -1.006 118.934 119.950 -0.017 0.000 2.146 97 F HA -0.207 4.321 4.527 0.002 0.000 0.298 97 F C 2.296 178.060 175.800 -0.061 0.000 1.096 97 F CA 1.017 59.004 58.000 -0.021 0.000 1.275 97 F CB -0.650 38.353 39.000 0.004 0.000 1.008 97 F HN 0.090 nan 8.300 nan 0.000 0.480 98 Y N 1.176 121.414 120.300 -0.103 0.000 2.165 98 Y HA -0.271 4.283 4.550 0.007 0.000 0.286 98 Y C 2.474 178.191 175.900 -0.306 0.000 1.155 98 Y CA 2.029 59.980 58.100 -0.249 0.000 1.164 98 Y CB -0.535 37.670 38.460 -0.425 0.000 0.978 98 Y HN 0.192 nan 8.280 nan 0.000 0.513 99 E N -0.273 119.693 120.200 -0.389 0.000 2.153 99 E HA -0.232 4.121 4.350 0.004 0.000 0.194 99 E C 2.043 178.547 176.600 -0.161 0.000 0.988 99 E CA 1.457 57.699 56.400 -0.263 0.000 0.811 99 E CB -0.211 29.447 29.700 -0.070 0.000 0.746 99 E HN 0.576 nan 8.360 nan 0.000 0.466 100 M N 0.291 119.830 119.600 -0.103 0.000 2.202 100 M HA -0.173 4.309 4.480 0.004 0.000 0.262 100 M C 2.143 178.446 176.300 0.005 0.000 1.063 100 M CA 1.238 56.547 55.300 0.014 0.000 1.097 100 M CB -0.103 32.517 32.600 0.035 0.000 1.382 100 M HN 0.213 nan 8.290 nan 0.000 0.413 101 L N -0.819 120.328 121.223 -0.127 0.000 2.131 101 L HA -0.140 4.202 4.340 0.004 0.000 0.206 101 L C 2.659 179.390 176.870 -0.230 0.000 1.087 101 L CA 0.747 55.488 54.840 -0.166 0.000 0.767 101 L CB -0.790 41.132 42.059 -0.229 0.000 0.917 101 L HN 0.328 nan 8.230 nan 0.000 0.441 102 Q N -0.076 119.506 119.800 -0.362 0.000 2.170 102 Q HA -0.134 4.209 4.340 0.004 0.000 0.203 102 Q C 2.311 178.209 176.000 -0.170 0.000 0.976 102 Q CA 1.335 56.970 55.803 -0.279 0.000 0.858 102 Q CB -0.124 28.450 28.738 -0.274 0.000 0.907 102 Q HN 0.402 nan 8.270 nan 0.000 0.433 103 V N -1.313 118.504 119.914 -0.163 0.000 2.500 103 V HA -0.144 3.979 4.120 0.004 0.000 0.243 103 V C 1.196 177.082 176.094 -0.347 0.000 1.039 103 V CA 1.321 63.464 62.300 -0.263 0.000 1.053 103 V CB -0.344 31.295 31.823 -0.308 0.000 0.695 103 V HN 0.261 nan 8.190 nan 0.000 0.463 104 Y N 0.253 120.512 120.300 -0.068 0.000 2.481 104 Y HA 0.376 4.928 4.550 0.004 0.000 0.247 104 Y C 2.204 178.072 175.900 -0.054 0.000 1.151 104 Y CA 0.299 58.369 58.100 -0.050 0.000 1.238 104 Y CB 0.225 38.662 38.460 -0.038 0.000 1.179 104 Y HN 0.209 nan 8.280 nan 0.000 0.524 105 G N 0.429 109.250 108.800 0.035 0.000 2.446 105 G HA2 -0.333 3.630 3.960 0.004 0.000 0.217 105 G HA3 -0.333 3.630 3.960 0.004 0.000 0.217 105 G C 1.781 176.683 174.900 0.003 0.000 1.168 105 G CA 1.952 47.051 45.100 -0.002 0.000 0.771 105 G HN 0.419 nan 8.290 nan 0.000 0.551 106 T N -1.734 112.818 114.554 -0.002 0.000 2.904 106 T HA -0.060 4.292 4.350 0.004 0.000 0.267 106 T C 2.316 177.030 174.700 0.023 0.000 1.059 106 T CA 1.885 63.989 62.100 0.006 0.000 1.137 106 T CB -0.607 68.260 68.868 -0.001 0.000 0.879 106 T HN 0.170 nan 8.240 nan 0.000 0.467 107 T N 2.517 117.101 114.554 0.051 0.000 2.746 107 T HA 0.106 4.459 4.350 0.004 0.000 0.267 107 T C 1.901 176.636 174.700 0.059 0.000 1.039 107 T CA 1.088 63.238 62.100 0.084 0.000 1.142 107 T CB -0.540 68.440 68.868 0.187 0.000 0.866 107 T HN 0.276 nan 8.240 nan 0.000 0.444 108 L N 0.841 122.096 121.223 0.053 0.000 2.012 108 L HA -0.161 4.182 4.340 0.004 0.000 0.210 108 L C 2.715 179.550 176.870 -0.057 0.000 1.073 108 L CA 1.545 56.388 54.840 0.004 0.000 0.748 108 L CB -0.505 41.554 42.059 0.000 0.000 0.891 108 L HN 0.239 nan 8.230 nan 0.000 0.431 109 K N 0.338 120.694 120.400 -0.073 0.000 2.009 109 K HA -0.235 4.088 4.320 0.004 0.000 0.210 109 K C 2.144 178.620 176.600 -0.207 0.000 1.049 109 K CA 1.611 57.789 56.287 -0.181 0.000 0.929 109 K CB -0.176 32.282 32.500 -0.070 0.000 0.714 109 K HN 0.262 nan 8.250 nan 0.000 0.440 110 A N 1.338 124.138 122.820 -0.033 0.000 1.883 110 A HA -0.136 4.187 4.320 0.004 0.000 0.217 110 A C 2.162 179.765 177.584 0.032 0.000 1.186 110 A CA 1.515 53.576 52.037 0.040 0.000 0.624 110 A CB -0.599 18.433 19.000 0.053 0.000 0.822 110 A HN 0.371 nan 8.150 nan 0.000 0.444 111 L N -0.748 120.484 121.223 0.014 0.000 2.240 111 L HA -0.071 4.272 4.340 0.004 0.000 0.211 111 L C 2.428 179.335 176.870 0.062 0.000 1.106 111 L CA 0.424 55.286 54.840 0.036 0.000 0.793 111 L CB -0.359 41.723 42.059 0.038 0.000 0.927 111 L HN 0.233 nan 8.230 nan 0.000 0.446 112 V N -0.544 119.376 119.914 0.010 0.000 2.295 112 V HA -0.291 3.832 4.120 0.004 0.000 0.246 112 V C 2.540 178.696 176.094 0.103 0.000 1.049 112 V CA 1.637 63.973 62.300 0.061 0.000 1.024 112 V CB -0.706 31.036 31.823 -0.136 0.000 0.648 112 V HN 0.449 nan 8.190 nan 0.000 0.447 113 H N -0.176 118.955 119.070 0.102 0.000 2.387 113 H HA -0.138 4.420 4.556 0.003 0.000 0.299 113 H C 2.317 177.671 175.328 0.043 0.000 1.090 113 H CA 1.844 57.940 56.048 0.080 0.000 1.332 113 H CB -0.136 29.667 29.762 0.069 0.000 1.386 113 H HN 0.580 nan 8.280 nan 0.000 0.516 114 E N 1.109 121.390 120.200 0.134 0.000 2.047 114 E HA -0.121 4.232 4.350 0.004 0.000 0.191 114 E C 1.795 178.377 176.600 -0.031 0.000 0.987 114 E CA 0.967 57.396 56.400 0.048 0.000 0.799 114 E CB 0.227 29.944 29.700 0.030 0.000 0.752 114 E HN 0.345 nan 8.360 nan 0.000 0.449 115 K N -1.126 119.233 120.400 -0.068 0.000 2.186 115 K HA -0.013 4.309 4.320 0.004 0.000 0.202 115 K C 1.473 177.717 176.600 -0.592 0.000 1.052 115 K CA 0.949 57.046 56.287 -0.317 0.000 0.965 115 K CB 0.174 32.450 32.500 -0.373 0.000 0.746 115 K HN 0.155 nan 8.250 nan 0.000 0.457 116 F N -0.674 119.106 119.950 -0.284 0.000 2.549 116 F HA 0.277 4.807 4.527 0.005 0.000 0.275 116 F C 1.137 176.638 175.800 -0.499 0.000 0.990 116 F CA 0.278 57.903 58.000 -0.625 0.000 1.274 116 F CB 0.875 39.133 39.000 -1.237 0.000 1.064 116 F HN 0.092 nan 8.300 nan 0.000 0.715 117 G N -0.045 108.757 108.800 0.003 0.000 2.315 117 G HA2 -0.016 3.947 3.960 0.004 0.000 0.296 117 G HA3 -0.016 3.947 3.960 0.004 0.000 0.296 117 G C -1.905 173.239 174.900 0.407 0.000 1.289 117 G CA -0.979 44.243 45.100 0.202 0.000 0.996 117 G HN -0.027 nan 8.290 nan 0.000 0.487 118 D N 0.625 121.191 120.400 0.276 0.000 2.424 118 D HA 0.576 5.218 4.640 0.004 0.000 0.244 118 D C 0.904 177.413 176.300 0.349 0.000 1.134 118 D CA 2.323 56.425 54.000 0.170 0.000 0.881 118 D CB 0.789 41.593 40.800 0.006 0.000 1.191 118 D HN 1.819 nan 8.370 nan 0.000 0.445 119 G N 1.692 110.708 108.800 0.360 0.000 2.278 119 G HA2 0.168 4.131 3.960 0.004 0.000 0.265 119 G HA3 0.168 4.131 3.960 0.004 0.000 0.265 119 G C -0.979 174.081 174.900 0.268 0.000 1.329 119 G CA -0.225 45.017 45.100 0.237 0.000 1.017 119 G HN 0.813 nan 8.290 nan 0.000 0.472 120 I N -2.255 118.395 120.570 0.133 0.000 2.934 120 I HA 0.803 4.975 4.170 0.004 0.000 0.306 120 I C -0.642 175.507 176.117 0.053 0.000 1.110 120 I CA -1.598 59.744 61.300 0.070 0.000 1.019 120 I CB 2.114 40.118 38.000 0.006 0.000 1.227 120 I HN 0.416 nan 8.210 nan 0.000 0.434 121 I N 2.805 123.357 120.570 -0.030 0.000 2.325 121 I HA 0.218 4.390 4.170 0.004 0.000 0.291 121 I C 0.670 176.759 176.117 -0.046 0.000 1.019 121 I CA 0.099 61.358 61.300 -0.070 0.000 1.302 121 I CB 0.933 38.855 38.000 -0.129 0.000 1.401 121 I HN 0.694 nan 8.210 nan 0.000 0.485 122 S N 4.553 120.242 115.700 -0.017 0.000 2.531 122 S HA 0.352 4.824 4.470 0.004 0.000 0.279 122 S C 1.087 175.654 174.600 -0.055 0.000 1.305 122 S CA -0.244 57.942 58.200 -0.023 0.000 1.058 122 S CB 0.784 63.991 63.200 0.011 0.000 0.899 122 S HN 0.734 nan 8.310 nan 0.000 0.493 123 A N 5.494 128.190 122.820 -0.208 0.000 2.251 123 A HA 0.219 4.541 4.320 0.004 0.000 0.209 123 A C 1.350 178.811 177.584 -0.204 0.000 1.187 123 A CA 0.152 51.888 52.037 -0.503 0.000 0.823 123 A CB -0.226 18.497 19.000 -0.463 0.000 0.846 123 A HN 0.783 nan 8.150 nan 0.000 0.486 124 I N -0.879 119.681 120.570 -0.017 0.000 3.132 124 I HA 0.049 4.222 4.170 0.004 0.000 0.255 124 I C 0.545 176.740 176.117 0.129 0.000 1.118 124 I CA 0.510 61.841 61.300 0.053 0.000 1.463 124 I CB -1.070 36.938 38.000 0.014 0.000 1.356 124 I HN 0.265 nan 8.210 nan 0.000 0.463 125 N N 2.104 120.869 118.700 0.108 0.000 2.739 125 N HA 0.059 4.802 4.740 0.004 0.000 0.266 125 N C -1.462 174.160 175.510 0.187 0.000 1.168 125 N CA 0.169 53.283 53.050 0.107 0.000 1.055 125 N CB -0.537 37.984 38.487 0.056 0.000 1.393 125 N HN 0.058 nan 8.380 nan 0.000 0.514 126 F N 2.161 122.110 119.950 -0.002 0.000 2.672 126 F HA 0.395 4.926 4.527 0.007 0.000 0.311 126 F C -1.519 174.287 175.800 0.010 0.000 1.113 126 F CA -0.864 57.135 58.000 -0.002 0.000 0.996 126 F CB 1.091 40.088 39.000 -0.005 0.000 1.286 126 F HN 0.273 nan 8.300 nan 0.000 0.441 127 K N 4.771 124.693 120.400 -0.797 0.000 2.512 127 K HA 0.874 5.196 4.320 0.004 0.000 0.263 127 K C -2.214 173.785 176.600 -1.002 0.000 0.966 127 K CA -1.034 54.850 56.287 -0.672 0.000 0.851 127 K CB 2.808 35.136 32.500 -0.288 0.000 1.395 127 K HN 0.737 nan 8.250 nan 0.000 0.440 128 L N -1.492 119.424 121.223 -0.510 0.000 2.415 128 L HA 0.708 5.050 4.340 0.004 0.000 0.256 128 L C -1.746 175.036 176.870 -0.146 0.000 1.010 128 L CA -0.406 54.238 54.840 -0.326 0.000 0.826 128 L CB 2.271 44.227 42.059 -0.173 0.000 1.405 128 L HN 0.905 nan 8.230 nan 0.000 0.410 129 D N 0.426 120.765 120.400 -0.102 0.000 2.602 129 D HA 0.572 5.215 4.640 0.004 0.000 0.236 129 D C -1.553 174.729 176.300 -0.031 0.000 1.209 129 D CA -0.476 53.490 54.000 -0.056 0.000 0.831 129 D CB 2.491 43.262 40.800 -0.049 0.000 1.478 129 D HN 0.513 nan 8.370 nan 0.000 0.438 130 V N 0.840 120.745 119.914 -0.015 0.000 2.444 130 V HA 0.432 4.555 4.120 0.004 0.000 0.294 130 V C -0.211 175.891 176.094 0.013 0.000 1.022 130 V CA -0.690 61.614 62.300 0.007 0.000 0.850 130 V CB 1.619 33.446 31.823 0.008 0.000 0.992 130 V HN 0.438 nan 8.190 nan 0.000 0.426 131 K N 3.453 123.865 120.400 0.020 0.000 2.316 131 K HA 0.554 4.876 4.320 0.004 0.000 0.251 131 K C -0.823 175.793 176.600 0.027 0.000 0.934 131 K CA -0.910 55.388 56.287 0.020 0.000 0.802 131 K CB 3.033 35.540 32.500 0.012 0.000 1.171 131 K HN 0.510 nan 8.250 nan 0.000 0.426 132 K N 2.397 122.812 120.400 0.026 0.000 2.156 132 K HA 0.459 4.781 4.320 0.004 0.000 0.271 132 K C -1.266 175.346 176.600 0.020 0.000 0.995 132 K CA -0.531 55.772 56.287 0.027 0.000 0.890 132 K CB 1.340 33.858 32.500 0.029 0.000 1.073 132 K HN 0.337 nan 8.250 nan 0.000 0.454 133 V N 2.195 122.120 119.914 0.019 0.000 3.012 133 V HA 0.396 4.519 4.120 0.004 0.000 0.307 133 V C -0.862 175.240 176.094 0.013 0.000 1.166 133 V CA -0.976 61.333 62.300 0.014 0.000 0.974 133 V CB 1.989 33.819 31.823 0.012 0.000 1.040 133 V HN 1.033 nan 8.190 nan 0.000 0.428 134 A N 2.491 125.318 122.820 0.011 0.000 2.498 134 A HA 0.342 4.664 4.320 0.004 0.000 0.239 134 A C 0.029 177.618 177.584 0.009 0.000 1.068 134 A CA 0.168 52.212 52.037 0.010 0.000 0.766 134 A CB 0.091 19.096 19.000 0.009 0.000 1.003 134 A HN 0.816 nan 8.150 nan 0.000 0.497 135 D N 2.258 122.663 120.400 0.009 0.000 2.312 135 D HA 0.275 4.918 4.640 0.004 0.000 0.252 135 D C -1.600 174.704 176.300 0.006 0.000 1.150 135 D CA -1.641 52.364 54.000 0.007 0.000 0.870 135 D CB 1.321 42.125 40.800 0.008 0.000 1.153 135 D HN 0.151 nan 8.370 nan 0.000 0.457 136 P HA -0.092 nan 4.420 nan 0.000 0.219 136 P C 0.429 177.732 177.300 0.005 0.000 1.146 136 P CA 1.012 64.115 63.100 0.005 0.000 0.808 136 P CB 0.325 32.027 31.700 0.004 0.000 0.779 137 E N -1.092 119.111 120.200 0.005 0.000 2.489 137 E HA 0.304 4.656 4.350 0.004 0.000 0.193 137 E C 0.561 177.164 176.600 0.006 0.000 1.057 137 E CA 0.064 56.467 56.400 0.005 0.000 0.866 137 E CB -0.038 29.665 29.700 0.005 0.000 0.916 137 E HN 0.142 nan 8.360 nan 0.000 0.500 138 G N -0.409 108.395 108.800 0.006 0.000 2.742 138 G HA2 0.266 4.229 3.960 0.004 0.000 0.686 138 G HA3 0.266 4.229 3.960 0.004 0.000 0.686 138 G C 0.173 175.078 174.900 0.008 0.000 1.220 138 G CA -0.687 44.417 45.100 0.007 0.000 0.783 138 G HN 0.546 nan 8.290 nan 0.000 0.646 139 G N 0.524 109.329 108.800 0.009 0.000 2.568 139 G HA2 0.312 4.274 3.960 0.004 0.000 0.222 139 G HA3 0.312 4.274 3.960 0.004 0.000 0.222 139 G C -0.295 174.612 174.900 0.011 0.000 1.321 139 G CA 0.699 45.805 45.100 0.010 0.000 0.893 139 G HN 1.587 nan 8.290 nan 0.000 0.569 140 E N -0.370 119.837 120.200 0.013 0.000 2.393 140 E HA 0.695 5.048 4.350 0.004 0.000 0.273 140 E C -0.163 176.446 176.600 0.016 0.000 0.918 140 E CA -0.905 55.504 56.400 0.015 0.000 0.773 140 E CB 2.004 31.716 29.700 0.019 0.000 1.275 140 E HN 0.610 nan 8.360 nan 0.000 0.451 141 R N 0.413 120.924 120.500 0.017 0.000 2.807 141 R HA 0.749 5.091 4.340 0.004 0.000 0.276 141 R C -1.188 175.128 176.300 0.026 0.000 0.979 141 R CA -1.098 55.013 56.100 0.018 0.000 0.928 141 R CB 2.003 32.310 30.300 0.013 0.000 1.191 141 R HN 0.483 nan 8.270 nan 0.000 0.471 142 A N 1.644 124.485 122.820 0.034 0.000 2.292 142 A HA 0.517 4.839 4.320 0.004 0.000 0.319 142 A C -0.427 177.184 177.584 0.045 0.000 1.206 142 A CA -0.595 51.472 52.037 0.050 0.000 0.835 142 A CB 1.068 20.117 19.000 0.082 0.000 1.164 142 A HN 0.384 nan 8.150 nan 0.000 0.505 143 V N 4.626 124.563 119.914 0.039 0.000 2.293 143 V HA 0.302 4.425 4.120 0.004 0.000 0.275 143 V C -0.347 175.769 176.094 0.037 0.000 1.021 143 V CA 0.054 62.373 62.300 0.031 0.000 0.815 143 V CB 0.374 32.207 31.823 0.016 0.000 1.025 143 V HN 0.714 nan 8.190 nan 0.000 0.448 144 I N 3.911 124.514 120.570 0.055 0.000 2.339 144 I HA 0.391 4.563 4.170 0.004 0.000 0.290 144 I C 0.234 176.370 176.117 0.032 0.000 0.994 144 I CA -0.014 61.319 61.300 0.055 0.000 1.191 144 I CB 1.918 39.989 38.000 0.119 0.000 1.343 144 I HN 0.444 nan 8.210 nan 0.000 0.458 145 T N 7.526 122.078 114.554 -0.003 0.000 2.756 145 T HA 0.514 4.866 4.350 0.004 0.000 0.290 145 T C -0.134 174.530 174.700 -0.059 0.000 0.985 145 T CA -0.460 61.625 62.100 -0.024 0.000 0.955 145 T CB 0.545 69.388 68.868 -0.042 0.000 0.930 145 T HN 0.267 nan 8.240 nan 0.000 0.451 146 L N 3.686 124.904 121.223 -0.009 0.000 2.264 146 L HA 0.528 4.870 4.340 0.004 0.000 0.289 146 L C 0.017 176.860 176.870 -0.045 0.000 1.044 146 L CA -0.745 54.107 54.840 0.020 0.000 0.807 146 L CB 0.790 42.994 42.059 0.242 0.000 1.192 146 L HN 0.523 nan 8.230 nan 0.000 0.425 147 D N 3.144 123.378 120.400 -0.276 0.000 2.420 147 D HA 0.490 5.133 4.640 0.004 0.000 0.255 147 D C -0.330 175.917 176.300 -0.090 0.000 1.185 147 D CA -0.162 53.741 54.000 -0.162 0.000 0.904 147 D CB 1.577 42.264 40.800 -0.189 0.000 1.102 147 D HN 0.590 nan 8.370 nan 0.000 0.534 148 G N 2.013 110.875 108.800 0.103 0.000 2.482 148 G HA2 0.445 4.407 3.960 0.004 0.000 0.317 148 G HA3 0.445 4.407 3.960 0.004 0.000 0.317 148 G C -0.599 174.345 174.900 0.074 0.000 1.241 148 G CA -0.883 44.337 45.100 0.200 0.000 0.967 148 G HN 0.311 nan 8.290 nan 0.000 0.482 149 K N 0.512 120.957 120.400 0.075 0.000 2.401 149 K HA 0.205 4.528 4.320 0.004 0.000 0.278 149 K C -0.646 175.972 176.600 0.031 0.000 1.018 149 K CA -0.466 55.852 56.287 0.053 0.000 0.981 149 K CB 0.268 32.793 32.500 0.041 0.000 0.933 149 K HN 0.434 nan 8.250 nan 0.000 0.477 150 Y N 5.636 125.874 120.300 -0.104 0.000 2.436 150 Y HA 0.284 4.836 4.550 0.003 0.000 0.336 150 Y C -1.066 174.820 175.900 -0.023 0.000 1.049 150 Y CA -0.542 57.474 58.100 -0.141 0.000 1.294 150 Y CB 0.312 38.700 38.460 -0.120 0.000 1.179 150 Y HN 0.432 nan 8.280 nan 0.000 0.520 151 L N 10.164 131.085 121.223 -0.505 0.000 2.294 151 L HA 0.425 4.768 4.340 0.004 0.000 0.283 151 L C -2.321 174.114 176.870 -0.725 0.000 1.015 151 L CA -2.186 52.356 54.840 -0.497 0.000 0.831 151 L CB 1.453 43.385 42.059 -0.213 0.000 1.217 151 L HN 0.536 nan 8.230 nan 0.000 0.420 152 P HA 0.104 nan 4.420 nan 0.000 0.275 152 P C -0.446 176.770 177.300 -0.140 0.000 1.228 152 P CA -0.220 62.597 63.100 -0.471 0.000 0.786 152 P CB 1.008 32.571 31.700 -0.229 0.000 0.927 153 T N 3.732 118.282 114.554 -0.007 0.000 2.733 153 T HA 0.270 4.622 4.350 0.004 0.000 0.294 153 T C 0.093 174.828 174.700 0.059 0.000 0.956 153 T CA -0.370 61.753 62.100 0.037 0.000 0.987 153 T CB 0.124 69.026 68.868 0.058 0.000 0.920 153 T HN 0.255 nan 8.240 nan 0.000 0.470 154 K N 3.563 124.003 120.400 0.068 0.000 2.259 154 K HA 0.558 4.881 4.320 0.004 0.000 0.249 154 K C -2.367 174.299 176.600 0.110 0.000 0.942 154 K CA -1.984 54.350 56.287 0.078 0.000 0.816 154 K CB 0.991 33.534 32.500 0.071 0.000 1.155 154 K HN 0.321 nan 8.250 nan 0.000 0.428 155 P HA 0.020 nan 4.420 nan 0.000 0.268 155 P C -0.905 176.460 177.300 0.109 0.000 1.208 155 P CA -0.024 63.083 63.100 0.011 0.000 0.777 155 P CB 0.219 31.896 31.700 -0.040 0.000 0.875 156 F N 0.000 119.949 119.950 -0.002 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 -0.002 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