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_D 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 4.893 125.468 120.570 0.008 0.000 2.815 2 I HA 0.099 4.272 4.170 0.004 0.000 0.291 2 I C -0.582 175.540 176.117 0.008 0.000 1.209 2 I CA 0.776 62.082 61.300 0.010 0.000 1.431 2 I CB 0.282 38.288 38.000 0.011 0.000 1.351 2 I HN 0.610 nan 8.210 nan 0.000 0.585 3 Q N 6.044 125.850 119.800 0.010 0.000 2.372 3 Q HA 0.494 4.836 4.340 0.004 0.000 0.273 3 Q C -1.129 174.876 176.000 0.007 0.000 1.078 3 Q CA -0.755 55.052 55.803 0.007 0.000 0.806 3 Q CB 2.155 30.897 28.738 0.007 0.000 1.332 3 Q HN 0.738 nan 8.270 nan 0.000 0.435 4 S N 0.822 116.524 115.700 0.004 0.000 2.569 4 S HA 0.598 5.071 4.470 0.004 0.000 0.280 4 S C -0.522 174.078 174.600 -0.000 0.000 1.111 4 S CA -0.902 57.300 58.200 0.002 0.000 0.887 4 S CB 2.308 65.509 63.200 0.002 0.000 1.095 4 S HN 0.351 nan 8.310 nan 0.000 0.476 5 Q N 1.105 120.903 119.800 -0.002 0.000 2.227 5 Q HA 0.476 4.818 4.340 0.004 0.000 0.245 5 Q C 0.731 176.728 176.000 -0.005 0.000 0.926 5 Q CA -0.437 55.364 55.803 -0.004 0.000 0.895 5 Q CB 1.626 30.360 28.738 -0.007 0.000 1.230 5 Q HN 0.936 nan 8.270 nan 0.000 0.450 6 I N -2.186 118.381 120.570 -0.005 0.000 4.327 6 I HA 0.333 4.506 4.170 0.004 0.000 0.331 6 I C 0.028 176.141 176.117 -0.007 0.000 1.348 6 I CA -0.246 61.051 61.300 -0.006 0.000 1.152 6 I CB 0.686 38.683 38.000 -0.005 0.000 1.151 6 I HN 0.270 nan 8.210 nan 0.000 0.410 7 N N 2.100 120.796 118.700 -0.007 0.000 2.448 7 N HA 0.278 5.021 4.740 0.004 0.000 0.279 7 N C 0.900 176.405 175.510 -0.009 0.000 1.025 7 N CA -0.836 52.210 53.050 -0.008 0.000 0.898 7 N CB 1.501 39.984 38.487 -0.006 0.000 1.303 7 N HN 0.268 nan 8.380 nan 0.000 0.495 8 R N 2.876 123.369 120.500 -0.011 0.000 2.193 8 R HA -0.046 4.296 4.340 0.004 0.000 0.229 8 R C 0.232 176.526 176.300 -0.011 0.000 1.110 8 R CA 0.947 57.039 56.100 -0.013 0.000 0.988 8 R CB -0.325 29.965 30.300 -0.016 0.000 0.871 8 R HN 0.399 nan 8.270 nan 0.000 0.458 9 N N 1.281 119.976 118.700 -0.009 0.000 2.223 9 N HA -0.096 4.646 4.740 0.004 0.000 0.185 9 N C 1.706 177.212 175.510 -0.005 0.000 1.016 9 N CA 1.050 54.096 53.050 -0.007 0.000 0.863 9 N CB -0.107 38.376 38.487 -0.005 0.000 0.983 9 N HN 0.224 nan 8.380 nan 0.000 0.429 10 I N 1.341 121.908 120.570 -0.005 0.000 2.127 10 I HA -0.210 3.962 4.170 0.004 0.000 0.241 10 I C 2.163 178.277 176.117 -0.004 0.000 1.075 10 I CA 1.239 62.537 61.300 -0.004 0.000 1.334 10 I CB -0.780 37.218 38.000 -0.004 0.000 1.040 10 I HN 0.107 nan 8.210 nan 0.000 0.405 11 R N 0.365 120.860 120.500 -0.007 0.000 2.148 11 R HA 0.033 4.375 4.340 0.004 0.000 0.223 11 R C 2.279 178.574 176.300 -0.009 0.000 1.088 11 R CA 0.620 56.714 56.100 -0.009 0.000 0.985 11 R CB -0.483 29.807 30.300 -0.016 0.000 0.880 11 R HN 0.407 nan 8.270 nan 0.000 0.451 12 L N 0.520 121.738 121.223 -0.009 0.000 2.093 12 L HA -0.154 4.188 4.340 0.004 0.000 0.208 12 L C 1.682 178.552 176.870 -0.000 0.000 1.085 12 L CA 1.120 55.956 54.840 -0.006 0.000 0.755 12 L CB -0.406 41.648 42.059 -0.008 0.000 0.904 12 L HN 0.025 nan 8.230 nan 0.000 0.435 13 D N 0.125 120.525 120.400 -0.000 0.000 2.117 13 D HA -0.171 4.472 4.640 0.004 0.000 0.198 13 D C 2.065 178.368 176.300 0.004 0.000 0.982 13 D CA 0.943 54.945 54.000 0.002 0.000 0.828 13 D CB -0.115 40.686 40.800 0.001 0.000 0.967 13 D HN 0.102 nan 8.370 nan 0.000 0.464 14 L N 1.080 122.305 121.223 0.003 0.000 2.042 14 L HA -0.118 4.224 4.340 0.004 0.000 0.210 14 L C 2.117 178.993 176.870 0.011 0.000 1.076 14 L CA 1.771 56.615 54.840 0.006 0.000 0.749 14 L CB -0.875 41.186 42.059 0.004 0.000 0.893 14 L HN -0.018 nan 8.230 nan 0.000 0.432 15 A N -0.727 122.100 122.820 0.012 0.000 1.908 15 A HA -0.251 4.071 4.320 0.004 0.000 0.218 15 A C 2.002 179.604 177.584 0.030 0.000 1.181 15 A CA 2.038 54.089 52.037 0.023 0.000 0.627 15 A CB -0.880 18.129 19.000 0.016 0.000 0.818 15 A HN 0.568 nan 8.150 nan 0.000 0.445 16 D N 0.003 120.415 120.400 0.020 0.000 2.117 16 D HA -0.045 4.597 4.640 0.004 0.000 0.197 16 D C 2.227 178.537 176.300 0.016 0.000 0.987 16 D CA 1.500 55.512 54.000 0.020 0.000 0.829 16 D CB -0.462 40.346 40.800 0.013 0.000 0.961 16 D HN 0.450 nan 8.370 nan 0.000 0.460 17 A N 0.874 123.701 122.820 0.012 0.000 1.898 17 A HA -0.110 4.212 4.320 0.004 0.000 0.216 17 A C 2.388 179.976 177.584 0.007 0.000 1.181 17 A CA 0.724 52.766 52.037 0.007 0.000 0.620 17 A CB -0.704 18.300 19.000 0.005 0.000 0.819 17 A HN 0.156 nan 8.150 nan 0.000 0.442 18 I N -0.174 120.404 120.570 0.014 0.000 2.151 18 I HA -0.302 3.870 4.170 0.004 0.000 0.243 18 I C 2.362 178.483 176.117 0.006 0.000 1.080 18 I CA 1.360 62.669 61.300 0.015 0.000 1.339 18 I CB -0.329 37.692 38.000 0.034 0.000 1.039 18 I HN 0.305 nan 8.210 nan 0.000 0.409 19 L N -0.391 120.845 121.223 0.023 0.000 2.093 19 L HA -0.212 4.130 4.340 0.004 0.000 0.208 19 L C 2.521 179.385 176.870 -0.010 0.000 1.085 19 L CA 0.714 55.563 54.840 0.014 0.000 0.755 19 L CB -0.494 41.597 42.059 0.052 0.000 0.904 19 L HN 0.296 nan 8.230 nan 0.000 0.435 20 L N -0.551 120.670 121.223 -0.003 0.000 2.027 20 L HA -0.196 4.147 4.340 0.004 0.000 0.206 20 L C 2.768 179.626 176.870 -0.020 0.000 1.074 20 L CA 2.015 56.850 54.840 -0.009 0.000 0.745 20 L CB -0.692 41.365 42.059 -0.003 0.000 0.898 20 L HN 0.177 nan 8.230 nan 0.000 0.433 21 S N -0.718 114.970 115.700 -0.020 0.000 2.359 21 S HA -0.303 4.169 4.470 0.004 0.000 0.224 21 S C 2.236 176.809 174.600 -0.044 0.000 1.035 21 S CA 1.856 60.041 58.200 -0.026 0.000 1.018 21 S CB -0.407 62.781 63.200 -0.020 0.000 0.876 21 S HN 0.529 nan 8.310 nan 0.000 0.448 22 K N 0.532 120.894 120.400 -0.064 0.000 2.044 22 K HA -0.129 4.193 4.320 0.004 0.000 0.210 22 K C 2.184 178.723 176.600 -0.102 0.000 1.049 22 K CA 1.478 57.698 56.287 -0.112 0.000 0.927 22 K CB -0.607 31.781 32.500 -0.186 0.000 0.713 22 K HN 0.430 nan 8.250 nan 0.000 0.443 23 A N 1.162 123.936 122.820 -0.076 0.000 1.898 23 A HA -0.158 4.164 4.320 0.004 0.000 0.216 23 A C 1.917 179.476 177.584 -0.042 0.000 1.181 23 A CA 1.697 53.700 52.037 -0.057 0.000 0.620 23 A CB -0.363 18.616 19.000 -0.035 0.000 0.819 23 A HN 0.331 nan 8.150 nan 0.000 0.442 24 K N -0.172 120.207 120.400 -0.034 0.000 2.097 24 K HA -0.112 4.211 4.320 0.004 0.000 0.206 24 K C 1.656 178.239 176.600 -0.029 0.000 1.049 24 K CA 1.591 57.863 56.287 -0.026 0.000 0.933 24 K CB -0.117 32.371 32.500 -0.020 0.000 0.717 24 K HN 0.415 nan 8.250 nan 0.000 0.442 25 K N 0.418 120.795 120.400 -0.038 0.000 2.426 25 K HA -0.049 4.273 4.320 0.004 0.000 0.193 25 K C -0.137 176.436 176.600 -0.044 0.000 1.028 25 K CA 0.339 56.603 56.287 -0.038 0.000 1.047 25 K CB 0.237 32.713 32.500 -0.041 0.000 0.821 25 K HN 0.027 nan 8.250 nan 0.000 0.513 26 D N 0.691 121.060 120.400 -0.052 0.000 2.772 26 D HA -0.151 4.491 4.640 0.004 0.000 0.233 26 D C -1.148 175.110 176.300 -0.070 0.000 1.143 26 D CA 0.402 54.369 54.000 -0.054 0.000 0.700 26 D CB -0.747 40.032 40.800 -0.036 0.000 1.076 26 D HN -0.063 nan 8.370 nan 0.000 0.430 27 L N 0.290 121.453 121.223 -0.100 0.000 2.421 27 L HA 0.512 4.855 4.340 0.004 0.000 0.263 27 L C 1.184 177.945 176.870 -0.183 0.000 1.122 27 L CA -0.432 54.336 54.840 -0.120 0.000 0.804 27 L CB 1.281 43.264 42.059 -0.127 0.000 1.150 27 L HN 0.247 nan 8.230 nan 0.000 0.457 28 S N -0.006 115.604 115.700 -0.150 0.000 2.651 28 S HA 0.451 4.924 4.470 0.004 0.000 0.291 28 S C 1.012 175.500 174.600 -0.186 0.000 1.141 28 S CA -0.510 57.595 58.200 -0.158 0.000 1.027 28 S CB 0.474 63.654 63.200 -0.032 0.000 1.043 28 S HN 0.370 nan 8.310 nan 0.000 0.530 29 F N 1.077 121.031 119.950 0.008 0.000 2.171 29 F HA -0.013 4.517 4.527 0.004 0.000 0.300 29 F C 2.841 178.647 175.800 0.011 0.000 1.090 29 F CA 1.346 59.350 58.000 0.008 0.000 1.293 29 F CB -0.795 38.208 39.000 0.006 0.000 1.013 29 F HN 0.787 nan 8.300 nan 0.000 0.486 30 A N 0.825 123.751 122.820 0.177 0.000 1.892 30 A HA -0.267 4.055 4.320 0.004 0.000 0.218 30 A C 2.225 179.847 177.584 0.065 0.000 1.188 30 A CA 2.107 54.206 52.037 0.103 0.000 0.631 30 A CB -0.958 18.088 19.000 0.076 0.000 0.822 30 A HN 0.563 nan 8.150 nan 0.000 0.447 31 E N -0.159 120.063 120.200 0.036 0.000 2.106 31 E HA -0.153 4.199 4.350 0.004 0.000 0.192 31 E C 1.949 178.561 176.600 0.020 0.000 0.984 31 E CA 1.349 57.759 56.400 0.017 0.000 0.806 31 E CB -0.504 29.194 29.700 -0.004 0.000 0.750 31 E HN 0.650 nan 8.360 nan 0.000 0.458 32 I N 1.848 122.432 120.570 0.023 0.000 2.226 32 I HA -0.219 3.954 4.170 0.004 0.000 0.245 32 I C 2.680 178.834 176.117 0.061 0.000 1.100 32 I CA 1.293 62.613 61.300 0.034 0.000 1.374 32 I CB -0.252 37.770 38.000 0.037 0.000 1.057 32 I HN 0.179 nan 8.210 nan 0.000 0.413 33 A N -0.412 122.459 122.820 0.085 0.000 2.016 33 A HA -0.144 4.179 4.320 0.004 0.000 0.217 33 A C 0.989 178.609 177.584 0.060 0.000 1.162 33 A CA 0.399 52.487 52.037 0.086 0.000 0.662 33 A CB -0.573 18.489 19.000 0.103 0.000 0.812 33 A HN 0.394 nan 8.150 nan 0.000 0.450 34 D N -1.037 119.392 120.400 0.048 0.000 2.487 34 D HA 0.346 4.988 4.640 0.004 0.000 0.243 34 D C 1.249 177.565 176.300 0.028 0.000 1.154 34 D CA 1.731 55.751 54.000 0.033 0.000 0.876 34 D CB 0.104 40.920 40.800 0.026 0.000 1.161 34 D HN 0.576 nan 8.370 nan 0.000 0.478 35 G N 2.420 111.234 108.800 0.023 0.000 2.176 35 G HA2 -0.328 3.634 3.960 0.004 0.000 0.253 35 G HA3 -0.328 3.634 3.960 0.004 0.000 0.253 35 G C 1.086 175.998 174.900 0.021 0.000 0.979 35 G CA 0.831 45.942 45.100 0.018 0.000 0.641 35 G HN 0.755 nan 8.290 nan 0.000 0.530 36 T N -2.176 112.396 114.554 0.030 0.000 3.054 36 T HA 0.408 4.760 4.350 0.004 0.000 0.259 36 T C 2.536 177.248 174.700 0.021 0.000 1.092 36 T CA 1.710 63.831 62.100 0.035 0.000 1.121 36 T CB 0.177 69.081 68.868 0.060 0.000 0.912 36 T HN 2.186 nan 8.240 nan 0.000 0.489 37 G N 1.181 109.988 108.800 0.013 0.000 2.159 37 G HA2 -0.195 3.767 3.960 0.004 0.000 0.256 37 G HA3 -0.195 3.767 3.960 0.004 0.000 0.256 37 G C -0.119 174.771 174.900 -0.017 0.000 0.977 37 G CA 0.371 45.469 45.100 -0.004 0.000 0.652 37 G HN 0.646 nan 8.290 nan 0.000 0.531 38 L N -0.047 121.180 121.223 0.006 0.000 2.341 38 L HA 0.831 5.174 4.340 0.004 0.000 0.267 38 L C 0.876 177.774 176.870 0.047 0.000 1.009 38 L CA -0.872 53.968 54.840 -0.000 0.000 0.819 38 L CB 1.918 44.007 42.059 0.049 0.000 1.323 38 L HN 0.241 nan 8.230 nan 0.000 0.425 39 A N 0.681 123.528 122.820 0.046 0.000 2.445 39 A HA 0.078 4.400 4.320 0.004 0.000 0.242 39 A C 1.118 178.765 177.584 0.106 0.000 1.075 39 A CA -0.047 52.026 52.037 0.060 0.000 0.777 39 A CB 0.316 19.339 19.000 0.038 0.000 1.013 39 A HN 0.969 nan 8.150 nan 0.000 0.493 40 E N 1.687 121.930 120.200 0.071 0.000 2.097 40 E HA -0.247 4.105 4.350 0.004 0.000 0.196 40 E C 2.020 178.645 176.600 0.043 0.000 1.000 40 E CA 1.583 58.025 56.400 0.070 0.000 0.804 40 E CB -0.131 29.604 29.700 0.057 0.000 0.740 40 E HN 0.823 nan 8.360 nan 0.000 0.454 41 A N 0.227 123.065 122.820 0.030 0.000 1.930 41 A HA -0.161 4.161 4.320 0.004 0.000 0.217 41 A C 1.926 179.518 177.584 0.013 0.000 1.175 41 A CA 1.113 53.144 52.037 -0.010 0.000 0.627 41 A CB -0.700 18.295 19.000 -0.009 0.000 0.815 41 A HN 0.471 nan 8.150 nan 0.000 0.443 42 F N 0.379 120.309 119.950 -0.033 0.000 2.098 42 F HA -0.102 4.428 4.527 0.005 0.000 0.294 42 F C 2.266 178.059 175.800 -0.011 0.000 1.107 42 F CA 1.882 59.871 58.000 -0.018 0.000 1.234 42 F CB -0.177 38.817 39.000 -0.012 0.000 1.002 42 F HN 0.021 nan 8.300 nan 0.000 0.472 43 V N -0.151 119.859 119.914 0.161 0.000 2.343 43 V HA -0.312 3.810 4.120 0.004 0.000 0.247 43 V C 2.289 178.371 176.094 -0.021 0.000 1.051 43 V CA 2.387 64.738 62.300 0.085 0.000 1.036 43 V CB -1.144 30.765 31.823 0.144 0.000 0.654 43 V HN 0.428 nan 8.190 nan 0.000 0.451 44 T N 0.485 115.012 114.554 -0.044 0.000 2.708 44 T HA -0.179 4.173 4.350 0.004 0.000 0.266 44 T C 2.105 176.690 174.700 -0.192 0.000 1.037 44 T CA 1.661 63.675 62.100 -0.144 0.000 1.146 44 T CB -0.500 68.156 68.868 -0.355 0.000 0.865 44 T HN 0.575 nan 8.240 nan 0.000 0.435 45 A N 1.566 124.251 122.820 -0.224 0.000 1.917 45 A HA 0.020 4.342 4.320 0.004 0.000 0.219 45 A C 2.646 180.085 177.584 -0.241 0.000 1.182 45 A CA 2.088 53.981 52.037 -0.241 0.000 0.633 45 A CB -1.179 17.658 19.000 -0.272 0.000 0.819 45 A HN 0.530 nan 8.150 nan 0.000 0.448 46 A N -0.202 122.438 122.820 -0.300 0.000 1.877 46 A HA -0.058 4.265 4.320 0.004 0.000 0.216 46 A C 2.158 179.685 177.584 -0.095 0.000 1.186 46 A CA 1.504 53.410 52.037 -0.219 0.000 0.620 46 A CB -0.671 18.201 19.000 -0.213 0.000 0.822 46 A HN 0.490 nan 8.150 nan 0.000 0.443 47 L N -0.699 120.497 121.223 -0.045 0.000 2.079 47 L HA -0.169 4.174 4.340 0.004 0.000 0.210 47 L C 1.899 178.773 176.870 0.007 0.000 1.081 47 L CA 1.035 55.887 54.840 0.020 0.000 0.752 47 L CB -0.553 41.574 42.059 0.115 0.000 0.896 47 L HN 0.364 nan 8.230 nan 0.000 0.433 48 L N -0.340 120.862 121.223 -0.034 0.000 2.612 48 L HA 0.180 4.522 4.340 0.004 0.000 0.230 48 L C 1.274 178.112 176.870 -0.052 0.000 1.140 48 L CA 0.418 55.235 54.840 -0.039 0.000 0.896 48 L CB -0.389 41.625 42.059 -0.074 0.000 1.065 48 L HN 0.476 nan 8.230 nan 0.000 0.447 49 G N -0.042 108.722 108.800 -0.060 0.000 2.132 49 G HA2 -0.225 3.738 3.960 0.004 0.000 0.234 49 G HA3 -0.225 3.738 3.960 0.004 0.000 0.234 49 G C 0.650 175.507 174.900 -0.073 0.000 0.989 49 G CA -0.037 45.030 45.100 -0.056 0.000 0.676 49 G HN 0.362 nan 8.290 nan 0.000 0.522 50 Q N -0.989 118.745 119.800 -0.109 0.000 2.189 50 Q HA 0.263 4.605 4.340 0.004 0.000 0.223 50 Q C 0.733 176.638 176.000 -0.158 0.000 0.828 50 Q CA 0.619 56.352 55.803 -0.117 0.000 0.967 50 Q CB 0.950 29.617 28.738 -0.118 0.000 1.139 50 Q HN 0.649 nan 8.270 nan 0.000 0.497 51 Q N -0.565 119.107 119.800 -0.213 0.000 2.534 51 Q HA 0.709 5.051 4.340 0.004 0.000 0.290 51 Q C -1.357 174.540 176.000 -0.172 0.000 0.991 51 Q CA -0.607 55.028 55.803 -0.279 0.000 0.783 51 Q CB 2.010 30.280 28.738 -0.781 0.000 1.470 51 Q HN 0.063 nan 8.270 nan 0.000 0.406 52 A N 1.290 124.078 122.820 -0.053 0.000 2.312 52 A HA 0.753 5.075 4.320 0.004 0.000 0.326 52 A C -0.646 177.011 177.584 0.122 0.000 1.172 52 A CA -0.484 51.572 52.037 0.031 0.000 0.821 52 A CB 0.472 19.511 19.000 0.065 0.000 1.166 52 A HN 0.536 nan 8.150 nan 0.000 0.493 53 L N 3.095 124.375 121.223 0.096 0.000 2.307 53 L HA 0.385 4.728 4.340 0.004 0.000 0.282 53 L C -2.085 174.851 176.870 0.109 0.000 1.051 53 L CA -2.004 52.925 54.840 0.149 0.000 0.804 53 L CB 1.510 43.630 42.059 0.101 0.000 1.197 53 L HN 0.467 nan 8.230 nan 0.000 0.431 54 P HA 0.013 nan 4.420 nan 0.000 0.269 54 P C 0.210 177.539 177.300 0.049 0.000 1.217 54 P CA -0.133 63.004 63.100 0.062 0.000 0.783 54 P CB 0.750 32.475 31.700 0.043 0.000 0.898 55 A N 1.924 124.764 122.820 0.034 0.000 1.917 55 A HA -0.237 4.085 4.320 0.004 0.000 0.219 55 A C 1.722 179.321 177.584 0.026 0.000 1.182 55 A CA 2.102 54.156 52.037 0.027 0.000 0.633 55 A CB -1.277 17.735 19.000 0.019 0.000 0.819 55 A HN 0.489 nan 8.150 nan 0.000 0.448 56 D N -0.295 120.119 120.400 0.023 0.000 2.117 56 D HA 0.033 4.676 4.640 0.004 0.000 0.198 56 D C 2.258 178.574 176.300 0.027 0.000 0.982 56 D CA 1.424 55.436 54.000 0.021 0.000 0.828 56 D CB -0.419 40.391 40.800 0.015 0.000 0.967 56 D HN 0.415 nan 8.370 nan 0.000 0.464 57 A N 1.027 123.869 122.820 0.037 0.000 1.902 57 A HA -0.030 4.293 4.320 0.004 0.000 0.217 57 A C 2.305 179.919 177.584 0.049 0.000 1.181 57 A CA 2.152 54.220 52.037 0.050 0.000 0.623 57 A CB -0.797 18.248 19.000 0.075 0.000 0.818 57 A HN 0.219 nan 8.150 nan 0.000 0.443 58 A N -0.099 122.749 122.820 0.047 0.000 1.883 58 A HA -0.213 4.109 4.320 0.004 0.000 0.217 58 A C 2.259 179.859 177.584 0.028 0.000 1.186 58 A CA 1.699 53.759 52.037 0.037 0.000 0.624 58 A CB -0.517 18.503 19.000 0.034 0.000 0.822 58 A HN 0.553 nan 8.150 nan 0.000 0.444 59 R N -1.362 119.152 120.500 0.024 0.000 2.096 59 R HA -0.092 4.250 4.340 0.004 0.000 0.235 59 R C 2.108 178.419 176.300 0.018 0.000 1.127 59 R CA 1.355 57.466 56.100 0.018 0.000 0.968 59 R CB -0.490 29.819 30.300 0.015 0.000 0.861 59 R HN 0.498 nan 8.270 nan 0.000 0.440 60 L N 0.907 122.143 121.223 0.022 0.000 2.027 60 L HA -0.123 4.219 4.340 0.004 0.000 0.206 60 L C 2.266 179.149 176.870 0.021 0.000 1.074 60 L CA 1.510 56.362 54.840 0.020 0.000 0.745 60 L CB -0.400 41.673 42.059 0.023 0.000 0.898 60 L HN 0.056 nan 8.230 nan 0.000 0.433 61 V N -2.606 117.325 119.914 0.028 0.000 2.548 61 V HA 0.033 4.155 4.120 0.004 0.000 0.249 61 V C 2.325 178.429 176.094 0.018 0.000 1.055 61 V CA 1.471 63.787 62.300 0.027 0.000 1.065 61 V CB -1.929 29.918 31.823 0.041 0.000 0.681 61 V HN 0.401 nan 8.190 nan 0.000 0.462 62 G N 0.088 108.898 108.800 0.017 0.000 2.422 62 G HA2 -0.119 3.844 3.960 0.004 0.000 0.218 62 G HA3 -0.119 3.844 3.960 0.004 0.000 0.218 62 G C 1.726 176.631 174.900 0.007 0.000 1.146 62 G CA 1.189 46.296 45.100 0.012 0.000 0.769 62 G HN 0.869 nan 8.290 nan 0.000 0.547 63 A N 0.970 123.795 122.820 0.008 0.000 1.877 63 A HA -0.007 4.316 4.320 0.004 0.000 0.216 63 A C 2.300 179.884 177.584 0.001 0.000 1.186 63 A CA 1.936 53.976 52.037 0.004 0.000 0.620 63 A CB -0.363 18.641 19.000 0.005 0.000 0.822 63 A HN 0.371 nan 8.150 nan 0.000 0.443 64 K N -0.729 119.671 120.400 0.001 0.000 2.097 64 K HA -0.010 4.312 4.320 0.004 0.000 0.206 64 K C 1.361 177.954 176.600 -0.012 0.000 1.049 64 K CA 1.325 57.609 56.287 -0.005 0.000 0.933 64 K CB -0.241 32.256 32.500 -0.004 0.000 0.717 64 K HN 0.456 nan 8.250 nan 0.000 0.442 65 L N 0.010 121.227 121.223 -0.009 0.000 2.640 65 L HA 0.073 4.415 4.340 0.004 0.000 0.230 65 L C -0.162 176.703 176.870 -0.009 0.000 1.123 65 L CA -0.169 54.662 54.840 -0.014 0.000 0.900 65 L CB 0.141 42.194 42.059 -0.010 0.000 1.146 65 L HN 0.168 nan 8.230 nan 0.000 0.484 66 D N 1.151 121.548 120.400 -0.005 0.000 2.716 66 D HA -0.183 4.459 4.640 0.004 0.000 0.239 66 D C -0.326 175.973 176.300 -0.002 0.000 1.125 66 D CA 0.533 54.531 54.000 -0.003 0.000 0.681 66 D CB -0.963 39.834 40.800 -0.006 0.000 1.070 66 D HN 0.126 nan 8.370 nan 0.000 0.432 67 L N 0.713 121.936 121.223 0.001 0.000 2.395 67 L HA 0.341 4.683 4.340 0.004 0.000 0.269 67 L C 1.329 178.201 176.870 0.003 0.000 1.133 67 L CA -0.834 54.008 54.840 0.003 0.000 0.812 67 L CB 0.639 42.702 42.059 0.006 0.000 1.125 67 L HN 0.168 nan 8.230 nan 0.000 0.452 68 D N 0.578 120.979 120.400 0.003 0.000 2.384 68 D HA -0.001 4.641 4.640 0.004 0.000 0.244 68 D C 0.652 176.955 176.300 0.004 0.000 1.251 68 D CA -0.397 53.604 54.000 0.003 0.000 0.961 68 D CB 0.682 41.483 40.800 0.002 0.000 1.116 68 D HN 0.352 nan 8.370 nan 0.000 0.484 69 E N -0.308 119.895 120.200 0.004 0.000 2.106 69 E HA -0.132 4.221 4.350 0.004 0.000 0.192 69 E C 1.370 177.973 176.600 0.005 0.000 0.984 69 E CA 0.960 57.363 56.400 0.005 0.000 0.806 69 E CB -0.253 29.450 29.700 0.004 0.000 0.750 69 E HN 0.495 nan 8.360 nan 0.000 0.458 70 D N 0.267 120.670 120.400 0.004 0.000 2.149 70 D HA -0.081 4.562 4.640 0.004 0.000 0.198 70 D C 1.992 178.294 176.300 0.005 0.000 0.990 70 D CA 0.963 54.966 54.000 0.004 0.000 0.839 70 D CB -0.177 40.625 40.800 0.003 0.000 0.948 70 D HN -0.008 nan 8.370 nan 0.000 0.460 71 S N -0.023 115.680 115.700 0.005 0.000 2.368 71 S HA -0.033 4.439 4.470 0.004 0.000 0.224 71 S C 2.167 176.772 174.600 0.008 0.000 1.029 71 S CA 0.341 58.545 58.200 0.006 0.000 0.988 71 S CB -0.059 63.145 63.200 0.006 0.000 0.838 71 S HN 0.254 nan 8.310 nan 0.000 0.462 72 I N 1.109 121.685 120.570 0.009 0.000 2.226 72 I HA -0.182 3.991 4.170 0.004 0.000 0.245 72 I C 2.283 178.407 176.117 0.012 0.000 1.100 72 I CA 0.764 62.071 61.300 0.012 0.000 1.374 72 I CB -0.269 37.738 38.000 0.011 0.000 1.057 72 I HN 0.230 nan 8.210 nan 0.000 0.413 73 L N 0.689 121.918 121.223 0.010 0.000 2.017 73 L HA -0.184 4.159 4.340 0.004 0.000 0.208 73 L C 2.308 179.184 176.870 0.009 0.000 1.073 73 L CA 1.835 56.681 54.840 0.010 0.000 0.745 73 L CB -0.547 41.517 42.059 0.007 0.000 0.894 73 L HN 0.128 nan 8.230 nan 0.000 0.432 74 L N -1.117 120.110 121.223 0.007 0.000 2.079 74 L HA -0.268 4.074 4.340 0.004 0.000 0.210 74 L C 2.495 179.367 176.870 0.005 0.000 1.081 74 L CA 1.264 56.107 54.840 0.005 0.000 0.752 74 L CB -0.562 41.499 42.059 0.003 0.000 0.896 74 L HN 0.329 nan 8.230 nan 0.000 0.433 75 L N -0.821 120.406 121.223 0.008 0.000 2.275 75 L HA -0.208 4.134 4.340 0.004 0.000 0.215 75 L C 2.291 179.171 176.870 0.015 0.000 1.119 75 L CA 0.983 55.828 54.840 0.008 0.000 0.790 75 L CB -0.270 41.798 42.059 0.014 0.000 0.919 75 L HN 0.379 nan 8.230 nan 0.000 0.443 76 Q N -1.028 118.784 119.800 0.019 0.000 2.424 76 Q HA 0.119 4.462 4.340 0.004 0.000 0.204 76 Q C 0.467 176.481 176.000 0.023 0.000 0.933 76 Q CA 0.041 55.861 55.803 0.027 0.000 0.929 76 Q CB 0.283 29.037 28.738 0.026 0.000 1.037 76 Q HN 0.458 nan 8.270 nan 0.000 0.511 77 M N 1.199 120.807 119.600 0.014 0.000 2.243 77 M HA 0.103 4.586 4.480 0.004 0.000 0.341 77 M C -0.102 176.203 176.300 0.009 0.000 1.130 77 M CA -0.244 55.062 55.300 0.010 0.000 1.162 77 M CB 0.700 33.303 32.600 0.004 0.000 1.497 77 M HN -0.013 nan 8.290 nan 0.000 0.456 78 I N 5.071 125.648 120.570 0.011 0.000 2.517 78 I HA 0.144 4.316 4.170 0.004 0.000 0.285 78 I C -1.814 174.302 176.117 -0.002 0.000 1.106 78 I CA -2.229 59.077 61.300 0.009 0.000 1.402 78 I CB -0.597 37.411 38.000 0.013 0.000 1.399 78 I HN 0.334 nan 8.210 nan 0.000 0.535 79 P HA 0.119 nan 4.420 nan 0.000 0.276 79 P C -0.502 176.787 177.300 -0.017 0.000 1.252 79 P CA -0.732 62.357 63.100 -0.019 0.000 0.802 79 P CB 1.495 33.174 31.700 -0.035 0.000 1.035 80 L N 2.862 124.074 121.223 -0.018 0.000 2.334 80 L HA 0.240 4.582 4.340 0.004 0.000 0.286 80 L C 0.491 177.347 176.870 -0.024 0.000 1.108 80 L CA -0.229 54.601 54.840 -0.018 0.000 0.875 80 L CB -0.862 41.188 42.059 -0.014 0.000 1.246 80 L HN 0.399 nan 8.230 nan 0.000 0.439 81 R N 3.180 123.663 120.500 -0.028 0.000 2.615 81 R HA 0.606 4.948 4.340 0.004 0.000 0.270 81 R C 0.090 176.369 176.300 -0.034 0.000 1.081 81 R CA 0.108 56.187 56.100 -0.036 0.000 1.154 81 R CB 0.809 31.085 30.300 -0.041 0.000 1.063 81 R HN 0.856 nan 8.270 nan 0.000 0.519 82 G N 0.236 109.012 108.800 -0.039 0.000 2.486 82 G HA2 -0.101 3.861 3.960 0.004 0.000 0.220 82 G HA3 -0.101 3.861 3.960 0.004 0.000 0.220 82 G C 0.172 175.051 174.900 -0.034 0.000 1.313 82 G CA -0.436 44.643 45.100 -0.035 0.000 1.187 82 G HN 0.840 nan 8.290 nan 0.000 0.599 83 C N 1.215 120.492 119.300 -0.039 0.000 2.563 83 C HA 0.533 4.995 4.460 0.004 0.000 0.268 83 C C 1.331 176.304 174.990 -0.027 0.000 1.365 83 C CA -0.372 58.624 59.018 -0.037 0.000 1.754 83 C CB -1.142 26.569 27.740 -0.049 0.000 1.932 83 C HN 0.587 nan 8.230 nan 0.000 0.536 84 I N 2.873 123.427 120.570 -0.027 0.000 2.396 84 I HA 0.154 4.326 4.170 0.004 0.000 0.289 84 I C 1.331 177.435 176.117 -0.023 0.000 1.056 84 I CA 0.284 61.570 61.300 -0.024 0.000 1.365 84 I CB 0.751 38.732 38.000 -0.031 0.000 1.407 84 I HN 0.198 nan 8.210 nan 0.000 0.509 85 D N 4.157 124.546 120.400 -0.018 0.000 2.092 85 D HA -0.234 4.408 4.640 0.004 0.000 0.193 85 D C 0.618 176.906 176.300 -0.019 0.000 0.994 85 D CA 1.700 55.690 54.000 -0.016 0.000 0.828 85 D CB 0.260 41.053 40.800 -0.011 0.000 0.963 85 D HN 0.578 nan 8.370 nan 0.000 0.450 86 D N -1.535 118.850 120.400 -0.025 0.000 2.735 86 D HA 0.236 4.878 4.640 0.004 0.000 0.291 86 D C 0.031 176.306 176.300 -0.042 0.000 1.205 86 D CA -0.301 53.683 54.000 -0.027 0.000 0.777 86 D CB -0.094 40.693 40.800 -0.022 0.000 1.234 86 D HN 0.186 nan 8.370 nan 0.000 0.520 87 R N -0.042 120.432 120.500 -0.045 0.000 2.299 87 R HA -0.208 4.134 4.340 0.004 0.000 0.153 87 R C 0.044 176.265 176.300 -0.131 0.000 0.885 87 R CA 1.353 57.417 56.100 -0.059 0.000 1.883 87 R CB -1.359 28.918 30.300 -0.039 0.000 0.864 87 R HN 0.312 nan 8.270 nan 0.000 0.666 88 I N 2.944 123.413 120.570 -0.169 0.000 2.362 88 I HA 0.325 4.497 4.170 0.004 0.000 0.289 88 I C -2.122 173.902 176.117 -0.154 0.000 0.994 88 I CA -3.096 58.010 61.300 -0.322 0.000 1.158 88 I CB 0.857 38.684 38.000 -0.287 0.000 1.315 88 I HN -0.062 nan 8.210 nan 0.000 0.451 89 P HA 0.157 nan 4.420 nan 0.000 0.268 89 P C 0.976 178.330 177.300 0.090 0.000 1.205 89 P CA -0.023 63.089 63.100 0.019 0.000 0.771 89 P CB 0.544 32.289 31.700 0.075 0.000 0.858 90 T N -2.063 112.519 114.554 0.046 0.000 3.044 90 T HA 0.004 4.357 4.350 0.004 0.000 0.255 90 T C 0.507 175.232 174.700 0.042 0.000 1.073 90 T CA 0.162 62.275 62.100 0.021 0.000 1.125 90 T CB -0.620 68.245 68.868 -0.005 0.000 0.908 90 T HN 0.321 nan 8.240 nan 0.000 0.480 91 D N 3.006 123.450 120.400 0.072 0.000 2.417 91 D HA 0.205 4.847 4.640 0.004 0.000 0.250 91 D C -1.519 174.859 176.300 0.129 0.000 1.166 91 D CA -1.906 52.142 54.000 0.080 0.000 0.881 91 D CB 1.351 42.198 40.800 0.078 0.000 1.164 91 D HN -0.009 nan 8.370 nan 0.000 0.467 92 P HA -0.179 nan 4.420 nan 0.000 0.216 92 P C 1.128 178.524 177.300 0.159 0.000 1.153 92 P CA 1.424 64.599 63.100 0.124 0.000 0.858 92 P CB 0.102 31.840 31.700 0.064 0.000 0.789 93 T N -0.951 113.686 114.554 0.138 0.000 2.684 93 T HA -0.167 4.185 4.350 0.004 0.000 0.267 93 T C 1.815 176.677 174.700 0.270 0.000 1.036 93 T CA 1.582 63.782 62.100 0.166 0.000 1.148 93 T CB -0.789 68.168 68.868 0.148 0.000 0.863 93 T HN 0.116 nan 8.240 nan 0.000 0.436 94 M N -0.435 119.313 119.600 0.247 0.000 2.132 94 M HA -0.008 4.474 4.480 0.004 0.000 0.263 94 M C 2.227 178.699 176.300 0.286 0.000 1.065 94 M CA 1.476 56.944 55.300 0.280 0.000 1.122 94 M CB -0.472 32.221 32.600 0.155 0.000 1.365 94 M HN 0.221 nan 8.290 nan 0.000 0.411 95 Y N 1.633 122.023 120.300 0.149 0.000 2.165 95 Y HA -0.300 4.248 4.550 -0.003 0.000 0.286 95 Y C 2.579 178.571 175.900 0.153 0.000 1.155 95 Y CA 1.716 59.902 58.100 0.144 0.000 1.164 95 Y CB -0.191 38.317 38.460 0.079 0.000 0.978 95 Y HN 0.206 nan 8.280 nan 0.000 0.513 96 Q N -0.366 119.493 119.800 0.098 0.000 2.173 96 Q HA -0.235 4.107 4.340 0.004 0.000 0.208 96 Q C 2.163 177.999 176.000 -0.273 0.000 0.989 96 Q CA 2.086 57.821 55.803 -0.113 0.000 0.872 96 Q CB -0.872 27.728 28.738 -0.230 0.000 0.909 96 Q HN 0.597 nan 8.270 nan 0.000 0.420 97 F N -0.964 118.975 119.950 -0.018 0.000 2.186 97 F HA -0.215 4.313 4.527 0.001 0.000 0.299 97 F C 2.311 178.071 175.800 -0.066 0.000 1.090 97 F CA 1.132 59.118 58.000 -0.024 0.000 1.307 97 F CB -0.622 38.380 39.000 0.003 0.000 1.019 97 F HN 0.119 nan 8.300 nan 0.000 0.489 98 Y N 1.017 121.251 120.300 -0.111 0.000 2.242 98 Y HA -0.206 4.348 4.550 0.007 0.000 0.291 98 Y C 2.423 178.134 175.900 -0.314 0.000 1.137 98 Y CA 1.835 59.788 58.100 -0.244 0.000 1.181 98 Y CB -0.509 37.719 38.460 -0.386 0.000 0.989 98 Y HN 0.176 nan 8.280 nan 0.000 0.527 99 E N -0.003 119.931 120.200 -0.443 0.000 2.077 99 E HA -0.247 4.105 4.350 0.004 0.000 0.193 99 E C 2.085 178.575 176.600 -0.184 0.000 0.989 99 E CA 1.660 57.878 56.400 -0.303 0.000 0.800 99 E CB -0.232 29.408 29.700 -0.100 0.000 0.746 99 E HN 0.573 nan 8.360 nan 0.000 0.452 100 M N 0.326 119.858 119.600 -0.113 0.000 2.143 100 M HA -0.241 4.242 4.480 0.004 0.000 0.258 100 M C 2.226 178.532 176.300 0.010 0.000 1.071 100 M CA 1.481 56.790 55.300 0.015 0.000 1.088 100 M CB -0.261 32.360 32.600 0.034 0.000 1.360 100 M HN 0.231 nan 8.290 nan 0.000 0.404 101 L N -0.893 120.256 121.223 -0.123 0.000 2.131 101 L HA -0.154 4.189 4.340 0.004 0.000 0.206 101 L C 2.710 179.441 176.870 -0.231 0.000 1.087 101 L CA 0.781 55.526 54.840 -0.160 0.000 0.767 101 L CB -0.776 41.149 42.059 -0.223 0.000 0.917 101 L HN 0.346 nan 8.230 nan 0.000 0.441 102 Q N -0.142 119.436 119.800 -0.370 0.000 2.170 102 Q HA -0.144 4.198 4.340 0.004 0.000 0.203 102 Q C 2.318 178.208 176.000 -0.182 0.000 0.976 102 Q CA 1.359 56.994 55.803 -0.280 0.000 0.858 102 Q CB -0.151 28.427 28.738 -0.267 0.000 0.907 102 Q HN 0.402 nan 8.270 nan 0.000 0.433 103 V N -1.206 118.596 119.914 -0.186 0.000 2.446 103 V HA -0.149 3.974 4.120 0.004 0.000 0.244 103 V C 1.208 177.053 176.094 -0.416 0.000 1.039 103 V CA 1.331 63.447 62.300 -0.307 0.000 1.045 103 V CB -0.334 31.275 31.823 -0.357 0.000 0.681 103 V HN 0.269 nan 8.190 nan 0.000 0.459 104 Y N 0.241 120.498 120.300 -0.071 0.000 2.481 104 Y HA 0.363 4.916 4.550 0.004 0.000 0.247 104 Y C 2.232 178.099 175.900 -0.055 0.000 1.151 104 Y CA 0.304 58.373 58.100 -0.051 0.000 1.238 104 Y CB 0.074 38.510 38.460 -0.040 0.000 1.179 104 Y HN 0.212 nan 8.280 nan 0.000 0.524 105 G N 0.570 109.388 108.800 0.030 0.000 2.476 105 G HA2 -0.357 3.605 3.960 0.004 0.000 0.218 105 G HA3 -0.357 3.605 3.960 0.004 0.000 0.218 105 G C 1.790 176.694 174.900 0.006 0.000 1.164 105 G CA 2.045 47.144 45.100 -0.001 0.000 0.768 105 G HN 0.424 nan 8.290 nan 0.000 0.560 106 T N -1.860 112.694 114.554 0.001 0.000 2.904 106 T HA -0.056 4.296 4.350 0.004 0.000 0.267 106 T C 2.318 177.035 174.700 0.028 0.000 1.059 106 T CA 1.901 64.007 62.100 0.009 0.000 1.137 106 T CB -0.636 68.232 68.868 0.001 0.000 0.879 106 T HN 0.177 nan 8.240 nan 0.000 0.467 107 T N 2.599 117.187 114.554 0.056 0.000 2.746 107 T HA 0.084 4.437 4.350 0.004 0.000 0.267 107 T C 1.897 176.636 174.700 0.065 0.000 1.039 107 T CA 1.164 63.319 62.100 0.092 0.000 1.142 107 T CB -0.565 68.428 68.868 0.208 0.000 0.866 107 T HN 0.286 nan 8.240 nan 0.000 0.444 108 L N 0.806 122.063 121.223 0.057 0.000 2.012 108 L HA -0.169 4.173 4.340 0.004 0.000 0.210 108 L C 2.726 179.561 176.870 -0.058 0.000 1.073 108 L CA 1.561 56.404 54.840 0.005 0.000 0.748 108 L CB -0.526 41.534 42.059 0.002 0.000 0.891 108 L HN 0.237 nan 8.230 nan 0.000 0.431 109 K N 0.314 120.669 120.400 -0.073 0.000 2.009 109 K HA -0.234 4.088 4.320 0.004 0.000 0.210 109 K C 2.153 178.628 176.600 -0.208 0.000 1.049 109 K CA 1.613 57.791 56.287 -0.182 0.000 0.929 109 K CB -0.167 32.296 32.500 -0.062 0.000 0.714 109 K HN 0.267 nan 8.250 nan 0.000 0.440 110 A N 1.438 124.244 122.820 -0.024 0.000 1.883 110 A HA -0.143 4.179 4.320 0.004 0.000 0.217 110 A C 2.190 179.798 177.584 0.040 0.000 1.186 110 A CA 1.516 53.584 52.037 0.052 0.000 0.624 110 A CB -0.660 18.375 19.000 0.059 0.000 0.822 110 A HN 0.358 nan 8.150 nan 0.000 0.444 111 L N -0.674 120.561 121.223 0.019 0.000 2.093 111 L HA -0.124 4.218 4.340 0.004 0.000 0.208 111 L C 2.521 179.432 176.870 0.067 0.000 1.085 111 L CA 0.827 55.690 54.840 0.038 0.000 0.755 111 L CB -0.597 41.486 42.059 0.039 0.000 0.904 111 L HN 0.241 nan 8.230 nan 0.000 0.435 112 V N -0.548 119.375 119.914 0.015 0.000 2.295 112 V HA -0.307 3.816 4.120 0.004 0.000 0.246 112 V C 2.567 178.718 176.094 0.094 0.000 1.049 112 V CA 1.722 64.055 62.300 0.054 0.000 1.024 112 V CB -0.757 30.976 31.823 -0.150 0.000 0.648 112 V HN 0.451 nan 8.190 nan 0.000 0.447 113 H N -0.247 118.883 119.070 0.099 0.000 2.387 113 H HA -0.139 4.419 4.556 0.003 0.000 0.299 113 H C 2.325 177.677 175.328 0.041 0.000 1.090 113 H CA 1.851 57.945 56.048 0.078 0.000 1.332 113 H CB -0.148 29.654 29.762 0.067 0.000 1.386 113 H HN 0.588 nan 8.280 nan 0.000 0.516 114 E N 1.142 121.423 120.200 0.136 0.000 2.072 114 E HA -0.122 4.230 4.350 0.004 0.000 0.191 114 E C 1.815 178.392 176.600 -0.039 0.000 0.985 114 E CA 0.964 57.392 56.400 0.046 0.000 0.801 114 E CB 0.218 29.936 29.700 0.030 0.000 0.750 114 E HN 0.329 nan 8.360 nan 0.000 0.452 115 K N -1.170 119.183 120.400 -0.079 0.000 2.167 115 K HA -0.014 4.308 4.320 0.004 0.000 0.203 115 K C 1.385 177.597 176.600 -0.646 0.000 1.052 115 K CA 0.985 57.065 56.287 -0.346 0.000 0.956 115 K CB 0.176 32.432 32.500 -0.405 0.000 0.735 115 K HN 0.155 nan 8.250 nan 0.000 0.451 116 F N -0.907 118.869 119.950 -0.291 0.000 2.537 116 F HA 0.293 4.823 4.527 0.005 0.000 0.275 116 F C 1.120 176.616 175.800 -0.505 0.000 0.947 116 F CA 0.234 57.849 58.000 -0.641 0.000 1.238 116 F CB 0.819 39.056 39.000 -1.271 0.000 1.071 116 F HN 0.077 nan 8.300 nan 0.000 0.749 117 G N -0.126 108.665 108.800 -0.016 0.000 2.325 117 G HA2 0.028 3.991 3.960 0.004 0.000 0.285 117 G HA3 0.028 3.991 3.960 0.004 0.000 0.285 117 G C -1.987 173.154 174.900 0.402 0.000 1.303 117 G CA -0.952 44.269 45.100 0.202 0.000 0.970 117 G HN -0.015 nan 8.290 nan 0.000 0.490 118 D N 0.542 121.116 120.400 0.290 0.000 2.389 118 D HA 0.585 5.227 4.640 0.004 0.000 0.247 118 D C 0.870 177.387 176.300 0.362 0.000 1.128 118 D CA 2.227 56.344 54.000 0.196 0.000 0.884 118 D CB 0.804 41.617 40.800 0.023 0.000 1.194 118 D HN 1.794 nan 8.370 nan 0.000 0.441 119 G N 1.755 110.781 108.800 0.376 0.000 2.302 119 G HA2 0.184 4.146 3.960 0.004 0.000 0.264 119 G HA3 0.184 4.146 3.960 0.004 0.000 0.264 119 G C -0.997 174.068 174.900 0.274 0.000 1.335 119 G CA -0.220 45.035 45.100 0.258 0.000 0.982 119 G HN 0.828 nan 8.290 nan 0.000 0.473 120 I N -2.314 118.343 120.570 0.145 0.000 2.934 120 I HA 0.808 4.981 4.170 0.004 0.000 0.306 120 I C -0.727 175.426 176.117 0.060 0.000 1.110 120 I CA -1.585 59.761 61.300 0.076 0.000 1.019 120 I CB 2.126 40.133 38.000 0.011 0.000 1.227 120 I HN 0.403 nan 8.210 nan 0.000 0.434 121 I N 2.847 123.401 120.570 -0.027 0.000 2.325 121 I HA 0.228 4.401 4.170 0.004 0.000 0.291 121 I C 0.637 176.727 176.117 -0.045 0.000 1.019 121 I CA 0.074 61.333 61.300 -0.068 0.000 1.302 121 I CB 0.938 38.858 38.000 -0.134 0.000 1.401 121 I HN 0.711 nan 8.210 nan 0.000 0.485 122 S N 4.723 120.413 115.700 -0.017 0.000 2.528 122 S HA 0.383 4.855 4.470 0.004 0.000 0.277 122 S C 1.066 175.638 174.600 -0.048 0.000 1.297 122 S CA -0.263 57.922 58.200 -0.024 0.000 1.052 122 S CB 0.818 64.021 63.200 0.005 0.000 0.917 122 S HN 0.722 nan 8.310 nan 0.000 0.492 123 A N 5.574 128.271 122.820 -0.205 0.000 2.251 123 A HA 0.232 4.555 4.320 0.004 0.000 0.209 123 A C 1.339 178.803 177.584 -0.201 0.000 1.187 123 A CA 0.115 51.854 52.037 -0.497 0.000 0.823 123 A CB -0.276 18.427 19.000 -0.495 0.000 0.846 123 A HN 0.802 nan 8.150 nan 0.000 0.486 124 I N -0.929 119.634 120.570 -0.011 0.000 3.132 124 I HA 0.052 4.225 4.170 0.004 0.000 0.255 124 I C 0.499 176.693 176.117 0.128 0.000 1.118 124 I CA 0.506 61.839 61.300 0.056 0.000 1.463 124 I CB -0.987 37.022 38.000 0.015 0.000 1.356 124 I HN 0.272 nan 8.210 nan 0.000 0.463 125 N N 2.105 120.870 118.700 0.109 0.000 2.605 125 N HA 0.087 4.829 4.740 0.004 0.000 0.258 125 N C -1.478 174.144 175.510 0.186 0.000 1.156 125 N CA 0.150 53.264 53.050 0.107 0.000 1.008 125 N CB -0.469 38.051 38.487 0.055 0.000 1.354 125 N HN 0.057 nan 8.380 nan 0.000 0.509 126 F N 2.127 122.077 119.950 -0.000 0.000 2.654 126 F HA 0.371 4.902 4.527 0.007 0.000 0.314 126 F C -1.580 174.228 175.800 0.012 0.000 1.116 126 F CA -0.898 57.102 58.000 0.000 0.000 1.017 126 F CB 1.066 40.064 39.000 -0.003 0.000 1.285 126 F HN 0.292 nan 8.300 nan 0.000 0.448 127 K N 5.838 125.729 120.400 -0.847 0.000 2.477 127 K HA 0.832 5.154 4.320 0.004 0.000 0.255 127 K C -2.521 173.475 176.600 -1.007 0.000 0.952 127 K CA -0.951 54.929 56.287 -0.677 0.000 0.826 127 K CB 2.771 35.093 32.500 -0.297 0.000 1.331 127 K HN 0.826 nan 8.250 nan 0.000 0.437 128 L N 2.217 123.135 121.223 -0.509 0.000 2.401 128 L HA 0.603 4.945 4.340 0.004 0.000 0.266 128 L C -1.917 174.869 176.870 -0.139 0.000 0.991 128 L CA -0.161 54.502 54.840 -0.295 0.000 0.818 128 L CB 1.818 43.834 42.059 -0.072 0.000 1.321 128 L HN 1.040 nan 8.230 nan 0.000 0.413 129 D N 3.128 123.469 120.400 -0.099 0.000 2.602 129 D HA 0.402 5.044 4.640 0.004 0.000 0.236 129 D C -1.727 174.555 176.300 -0.029 0.000 1.209 129 D CA -0.431 53.536 54.000 -0.055 0.000 0.831 129 D CB 2.448 43.219 40.800 -0.049 0.000 1.478 129 D HN 0.313 nan 8.370 nan 0.000 0.438 130 V N 0.994 120.899 119.914 -0.015 0.000 2.444 130 V HA 0.439 4.561 4.120 0.004 0.000 0.294 130 V C -0.092 176.010 176.094 0.013 0.000 1.022 130 V CA -0.695 61.609 62.300 0.006 0.000 0.850 130 V CB 1.483 33.309 31.823 0.006 0.000 0.992 130 V HN 0.548 nan 8.190 nan 0.000 0.426 131 K N 3.819 124.232 120.400 0.020 0.000 2.324 131 K HA 0.537 4.860 4.320 0.004 0.000 0.253 131 K C -0.607 176.010 176.600 0.027 0.000 0.932 131 K CA -0.823 55.476 56.287 0.020 0.000 0.799 131 K CB 1.870 34.377 32.500 0.012 0.000 1.154 131 K HN 0.653 nan 8.250 nan 0.000 0.425 132 K N 3.209 123.625 120.400 0.027 0.000 2.201 132 K HA 0.337 4.659 4.320 0.004 0.000 0.278 132 K C -1.350 175.263 176.600 0.021 0.000 1.027 132 K CA -0.569 55.735 56.287 0.028 0.000 0.909 132 K CB 1.091 33.609 32.500 0.030 0.000 1.062 132 K HN 0.304 nan 8.250 nan 0.000 0.465 133 V N 2.870 122.796 119.914 0.020 0.000 2.760 133 V HA 0.440 4.562 4.120 0.004 0.000 0.309 133 V C -0.399 175.703 176.094 0.014 0.000 1.077 133 V CA -1.279 61.030 62.300 0.015 0.000 0.910 133 V CB 1.573 33.404 31.823 0.012 0.000 1.008 133 V HN 1.004 nan 8.190 nan 0.000 0.424 134 A N 2.256 125.084 122.820 0.012 0.000 2.498 134 A HA 0.340 4.662 4.320 0.004 0.000 0.239 134 A C 0.085 177.675 177.584 0.009 0.000 1.068 134 A CA 0.176 52.220 52.037 0.011 0.000 0.766 134 A CB 0.074 19.080 19.000 0.009 0.000 1.003 134 A HN 0.869 nan 8.150 nan 0.000 0.497 135 D N 2.629 123.034 120.400 0.009 0.000 2.295 135 D HA 0.302 4.945 4.640 0.004 0.000 0.248 135 D C -1.643 174.661 176.300 0.006 0.000 1.154 135 D CA -1.827 52.178 54.000 0.008 0.000 0.857 135 D CB 1.308 42.112 40.800 0.008 0.000 1.117 135 D HN 0.139 nan 8.370 nan 0.000 0.468 136 P HA -0.136 nan 4.420 nan 0.000 0.218 136 P C 0.629 177.932 177.300 0.005 0.000 1.146 136 P CA 1.023 64.126 63.100 0.005 0.000 0.820 136 P CB 0.370 32.072 31.700 0.004 0.000 0.778 137 E N -1.242 118.961 120.200 0.005 0.000 2.489 137 E HA 0.293 4.646 4.350 0.004 0.000 0.193 137 E C 0.359 176.962 176.600 0.005 0.000 1.057 137 E CA 0.166 56.569 56.400 0.005 0.000 0.866 137 E CB -0.051 29.652 29.700 0.005 0.000 0.916 137 E HN 0.120 nan 8.360 nan 0.000 0.500 138 G N -1.216 107.588 108.800 0.006 0.000 2.885 138 G HA2 0.327 4.289 3.960 0.004 0.000 0.685 138 G HA3 0.327 4.289 3.960 0.004 0.000 0.685 138 G C 0.230 175.134 174.900 0.008 0.000 1.216 138 G CA -0.769 44.335 45.100 0.007 0.000 0.790 138 G HN 0.633 nan 8.290 nan 0.000 0.631 139 G N 0.726 109.531 108.800 0.009 0.000 2.615 139 G HA2 0.299 4.262 3.960 0.004 0.000 0.218 139 G HA3 0.299 4.262 3.960 0.004 0.000 0.218 139 G C -0.307 174.600 174.900 0.012 0.000 1.339 139 G CA 0.546 45.652 45.100 0.011 0.000 0.884 139 G HN 1.588 nan 8.290 nan 0.000 0.559 140 E N -0.145 120.063 120.200 0.014 0.000 2.288 140 E HA 0.673 5.025 4.350 0.004 0.000 0.268 140 E C -0.106 176.504 176.600 0.017 0.000 0.885 140 E CA -0.894 55.516 56.400 0.016 0.000 0.767 140 E CB 2.065 31.777 29.700 0.020 0.000 1.220 140 E HN 0.609 nan 8.360 nan 0.000 0.427 141 R N 0.556 121.067 120.500 0.018 0.000 2.803 141 R HA 0.732 5.074 4.340 0.004 0.000 0.276 141 R C -1.029 175.288 176.300 0.028 0.000 0.978 141 R CA -1.081 55.031 56.100 0.019 0.000 0.939 141 R CB 1.902 32.210 30.300 0.014 0.000 1.179 141 R HN 0.498 nan 8.270 nan 0.000 0.472 142 A N 1.684 124.526 122.820 0.037 0.000 2.292 142 A HA 0.490 4.812 4.320 0.004 0.000 0.319 142 A C -0.414 177.200 177.584 0.050 0.000 1.206 142 A CA -0.608 51.462 52.037 0.054 0.000 0.835 142 A CB 0.999 20.053 19.000 0.090 0.000 1.164 142 A HN 0.394 nan 8.150 nan 0.000 0.505 143 V N 4.376 124.315 119.914 0.042 0.000 2.311 143 V HA 0.300 4.422 4.120 0.004 0.000 0.275 143 V C -0.569 175.551 176.094 0.042 0.000 1.022 143 V CA -0.002 62.319 62.300 0.035 0.000 0.830 143 V CB 0.531 32.365 31.823 0.018 0.000 1.012 143 V HN 0.692 nan 8.190 nan 0.000 0.452 144 I N 4.122 124.730 120.570 0.062 0.000 2.330 144 I HA 0.374 4.546 4.170 0.004 0.000 0.289 144 I C 0.459 176.599 176.117 0.038 0.000 1.001 144 I CA 0.224 61.561 61.300 0.062 0.000 1.193 144 I CB 1.815 39.892 38.000 0.127 0.000 1.345 144 I HN 0.474 nan 8.210 nan 0.000 0.461 145 T N 7.412 121.967 114.554 0.001 0.000 2.743 145 T HA 0.541 4.893 4.350 0.004 0.000 0.292 145 T C -0.062 174.608 174.700 -0.051 0.000 0.972 145 T CA -0.469 61.619 62.100 -0.020 0.000 0.967 145 T CB 0.369 69.214 68.868 -0.039 0.000 0.926 145 T HN 0.253 nan 8.240 nan 0.000 0.459 146 L N 3.717 124.939 121.223 -0.001 0.000 2.264 146 L HA 0.508 4.850 4.340 0.004 0.000 0.289 146 L C 0.011 176.862 176.870 -0.031 0.000 1.044 146 L CA -0.718 54.146 54.840 0.039 0.000 0.807 146 L CB 0.811 43.014 42.059 0.241 0.000 1.192 146 L HN 0.534 nan 8.230 nan 0.000 0.425 147 D N 3.170 123.413 120.400 -0.262 0.000 2.420 147 D HA 0.502 5.144 4.640 0.004 0.000 0.255 147 D C -0.374 175.872 176.300 -0.091 0.000 1.185 147 D CA -0.152 53.753 54.000 -0.158 0.000 0.904 147 D CB 1.666 42.349 40.800 -0.195 0.000 1.102 147 D HN 0.594 nan 8.370 nan 0.000 0.534 148 G N 2.040 110.900 108.800 0.101 0.000 2.524 148 G HA2 0.445 4.407 3.960 0.004 0.000 0.310 148 G HA3 0.445 4.407 3.960 0.004 0.000 0.310 148 G C -0.625 174.318 174.900 0.073 0.000 1.279 148 G CA -0.853 44.365 45.100 0.197 0.000 0.974 148 G HN 0.300 nan 8.290 nan 0.000 0.484 149 K N 0.467 120.912 120.400 0.075 0.000 2.401 149 K HA 0.224 4.547 4.320 0.004 0.000 0.278 149 K C -0.613 176.007 176.600 0.033 0.000 1.018 149 K CA -0.481 55.837 56.287 0.052 0.000 0.981 149 K CB 0.297 32.821 32.500 0.040 0.000 0.933 149 K HN 0.439 nan 8.250 nan 0.000 0.477 150 Y N 5.593 125.835 120.300 -0.096 0.000 2.436 150 Y HA 0.276 4.828 4.550 0.003 0.000 0.336 150 Y C -1.079 174.809 175.900 -0.020 0.000 1.049 150 Y CA -0.442 57.583 58.100 -0.125 0.000 1.294 150 Y CB 0.234 38.642 38.460 -0.086 0.000 1.179 150 Y HN 0.410 nan 8.280 nan 0.000 0.520 151 L N 10.019 130.942 121.223 -0.500 0.000 2.319 151 L HA 0.471 4.813 4.340 0.004 0.000 0.281 151 L C -2.365 174.069 176.870 -0.726 0.000 1.005 151 L CA -2.204 52.331 54.840 -0.509 0.000 0.828 151 L CB 1.577 43.506 42.059 -0.217 0.000 1.227 151 L HN 0.519 nan 8.230 nan 0.000 0.415 152 P HA 0.141 nan 4.420 nan 0.000 0.277 152 P C -0.519 176.705 177.300 -0.128 0.000 1.240 152 P CA -0.280 62.550 63.100 -0.448 0.000 0.798 152 P CB 1.142 32.704 31.700 -0.230 0.000 0.979 153 T N 3.231 117.788 114.554 0.006 0.000 2.753 153 T HA 0.306 4.658 4.350 0.004 0.000 0.297 153 T C -0.015 174.728 174.700 0.070 0.000 0.981 153 T CA -0.332 61.796 62.100 0.048 0.000 0.956 153 T CB 0.125 69.034 68.868 0.069 0.000 0.936 153 T HN 0.262 nan 8.240 nan 0.000 0.463 154 K N 3.467 123.916 120.400 0.082 0.000 2.318 154 K HA 0.595 4.917 4.320 0.004 0.000 0.249 154 K C -2.350 174.332 176.600 0.136 0.000 0.942 154 K CA -1.946 54.397 56.287 0.093 0.000 0.808 154 K CB 1.006 33.555 32.500 0.082 0.000 1.189 154 K HN 0.307 nan 8.250 nan 0.000 0.428 155 P HA 0.055 nan 4.420 nan 0.000 0.269 155 P C -1.002 176.379 177.300 0.136 0.000 1.217 155 P CA -0.096 63.018 63.100 0.022 0.000 0.783 155 P CB 0.244 31.924 31.700 -0.033 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 0.003 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