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 3kuu_1_D DATA FIRST_RESID 10 DATA SEQUENCE AAGVKIAIVX GSKSDWATXQ FAADVLTTLN VPFHVEVVSA HRTPDRLFSF DATA SEQUENCE AEQAEANGLH VIIAGNGGAA HLPGXLAAKT LVPVLGVPVQ SAALSGVDSL DATA SEQUENCE YSIVQXPRGI PVGTLAIGKA GAANAALLAA QILALHDTEL AGRLAHWRQS DATA SEQUENCE QTDDVLDNPD PREEA 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.571 177.584 -0.022 0.000 1.274 10 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 10 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 11 A N 0.789 123.594 122.820 -0.025 0.000 2.431 11 A HA 0.560 4.880 4.320 -0.000 0.000 0.239 11 A C 1.683 179.251 177.584 -0.026 0.000 1.230 11 A CA 0.781 52.803 52.037 -0.025 0.000 0.928 11 A CB -0.266 18.718 19.000 -0.027 0.000 1.006 11 A HN 2.729 nan 8.150 nan 0.000 0.520 12 G N -0.884 107.898 108.800 -0.030 0.000 2.143 12 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.249 12 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.249 12 G C 0.184 175.062 174.900 -0.037 0.000 0.981 12 G CA 0.176 45.253 45.100 -0.037 0.000 0.665 12 G HN 0.810 nan 8.290 nan 0.000 0.528 13 V N 0.819 120.719 119.914 -0.024 0.000 2.415 13 V HA 0.268 4.387 4.120 -0.000 0.000 0.267 13 V C 1.306 177.395 176.094 -0.008 0.000 1.042 13 V CA 0.923 63.226 62.300 0.005 0.000 1.000 13 V CB 1.164 33.003 31.823 0.027 0.000 1.015 13 V HN 0.409 nan 8.190 nan 0.000 0.478 14 K N 4.619 125.007 120.400 -0.020 0.000 2.355 14 K HA 0.430 4.750 4.320 -0.000 0.000 0.198 14 K C -0.028 176.604 176.600 0.052 0.000 1.039 14 K CA 0.199 56.445 56.287 -0.069 0.000 1.075 14 K CB 0.726 33.057 32.500 -0.281 0.000 0.870 14 K HN 0.511 nan 8.250 nan 0.000 0.540 15 I N 0.943 121.585 120.570 0.120 0.000 2.545 15 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 15 I C -0.996 175.275 176.117 0.257 0.000 1.040 15 I CA -1.029 60.373 61.300 0.170 0.000 1.068 15 I CB 2.094 40.185 38.000 0.152 0.000 1.251 15 I HN -0.124 nan 8.210 nan 0.000 0.424 16 A N 7.178 130.162 122.820 0.274 0.000 2.330 16 A HA 0.815 5.135 4.320 -0.000 0.000 0.327 16 A C -0.751 176.984 177.584 0.252 0.000 1.155 16 A CA -0.484 51.773 52.037 0.368 0.000 0.803 16 A CB 0.857 20.192 19.000 0.558 0.000 1.208 16 A HN 0.660 nan 8.150 nan 0.000 0.477 17 I N 3.554 124.252 120.570 0.213 0.000 2.328 17 I HA 0.432 4.602 4.170 -0.000 0.000 0.287 17 I C 0.044 176.210 176.117 0.082 0.000 1.012 17 I CA -0.576 60.795 61.300 0.119 0.000 1.195 17 I CB 1.296 39.350 38.000 0.091 0.000 1.350 17 I HN 0.576 nan 8.210 nan 0.000 0.464 21 S N -0.307 115.400 115.700 0.013 0.000 2.541 21 S HA 0.408 4.878 4.470 -0.000 0.000 0.271 21 S C 0.513 175.139 174.600 0.044 0.000 1.133 21 S CA -0.502 57.711 58.200 0.022 0.000 0.876 21 S CB 2.554 65.771 63.200 0.028 0.000 1.105 21 S HN 0.278 nan 8.310 nan 0.000 0.470 22 K N 1.679 122.099 120.400 0.034 0.000 2.113 22 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 22 K C 1.940 178.608 176.600 0.114 0.000 1.047 22 K CA 2.052 58.370 56.287 0.052 0.000 0.928 22 K CB -0.286 32.225 32.500 0.018 0.000 0.716 22 K HN 0.672 nan 8.250 nan 0.000 0.446 23 S N 0.402 116.154 115.700 0.087 0.000 2.474 23 S HA -0.114 4.355 4.470 -0.000 0.000 0.235 23 S C 1.108 175.775 174.600 0.112 0.000 0.997 23 S CA 1.213 59.470 58.200 0.094 0.000 0.949 23 S CB -0.137 63.097 63.200 0.057 0.000 0.766 23 S HN 0.293 nan 8.310 nan 0.000 0.517 24 D N 0.481 120.952 120.400 0.117 0.000 2.348 24 D HA -0.033 4.607 4.640 -0.000 0.000 0.216 24 D C 1.213 177.620 176.300 0.179 0.000 0.970 24 D CA 0.288 54.355 54.000 0.113 0.000 0.889 24 D CB -0.428 40.428 40.800 0.093 0.000 0.912 24 D HN 0.646 nan 8.370 nan 0.000 0.524 25 W N 1.772 123.083 121.300 0.018 0.000 2.392 25 W HA -0.182 4.477 4.660 -0.000 0.000 0.279 25 W C 1.818 178.371 176.519 0.057 0.000 1.225 25 W CA 1.194 58.555 57.345 0.026 0.000 1.233 25 W CB 0.178 29.646 29.460 0.013 0.000 1.122 25 W HN -0.020 nan 8.180 nan 0.000 0.561 26 A N 0.675 123.498 122.820 0.006 0.000 1.978 26 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 26 A C 1.347 178.922 177.584 -0.013 0.000 1.170 26 A CA 1.813 53.815 52.037 -0.058 0.000 0.636 26 A CB -1.045 17.975 19.000 0.032 0.000 0.810 26 A HN 0.188 nan 8.150 nan 0.000 0.448 30 F N 0.982 120.715 119.950 -0.361 0.000 2.293 30 F HA 0.099 4.626 4.527 -0.000 0.000 0.300 30 F C 2.233 177.926 175.800 -0.177 0.000 1.086 30 F CA 1.428 59.306 58.000 -0.203 0.000 1.375 30 F CB -0.059 38.855 39.000 -0.143 0.000 1.045 30 F HN 0.288 nan 8.300 nan 0.000 0.516 31 A N 0.001 122.788 122.820 -0.055 0.000 1.872 31 A HA 0.020 4.340 4.320 -0.000 0.000 0.214 31 A C 2.435 179.862 177.584 -0.262 0.000 1.187 31 A CA 1.430 53.390 52.037 -0.129 0.000 0.614 31 A CB -1.243 17.687 19.000 -0.117 0.000 0.826 31 A HN 0.262 nan 8.150 nan 0.000 0.442 32 A N 0.214 122.837 122.820 -0.329 0.000 1.908 32 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 32 A C 1.738 179.199 177.584 -0.205 0.000 1.181 32 A CA 2.019 53.768 52.037 -0.480 0.000 0.627 32 A CB -0.630 18.329 19.000 -0.068 0.000 0.818 32 A HN 0.454 nan 8.150 nan 0.000 0.445 33 D N -0.446 119.871 120.400 -0.138 0.000 2.144 33 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 33 D C 2.041 178.350 176.300 0.015 0.000 0.978 33 D CA 1.231 55.202 54.000 -0.048 0.000 0.833 33 D CB -0.356 40.362 40.800 -0.136 0.000 0.961 33 D HN 0.227 nan 8.370 nan 0.000 0.470 34 V N 1.034 120.937 119.914 -0.019 0.000 2.307 34 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 34 V C 2.601 178.676 176.094 -0.032 0.000 1.045 34 V CA 1.084 63.380 62.300 -0.007 0.000 1.024 34 V CB -0.414 31.337 31.823 -0.122 0.000 0.651 34 V HN 0.212 nan 8.190 nan 0.000 0.449 35 L N -0.436 120.737 121.223 -0.083 0.000 2.083 35 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 35 L C 2.608 179.585 176.870 0.177 0.000 1.083 35 L CA 1.790 56.633 54.840 0.005 0.000 0.752 35 L CB -1.094 40.908 42.059 -0.095 0.000 0.899 35 L HN 0.359 nan 8.230 nan 0.000 0.433 36 T N -1.001 113.695 114.554 0.236 0.000 2.684 36 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 36 T C 1.921 176.715 174.700 0.156 0.000 1.036 36 T CA 2.025 64.272 62.100 0.245 0.000 1.148 36 T CB -0.282 68.728 68.868 0.237 0.000 0.863 36 T HN 0.337 nan 8.240 nan 0.000 0.436 37 T N 2.242 116.886 114.554 0.149 0.000 2.788 37 T HA 0.044 4.394 4.350 -0.000 0.000 0.268 37 T C 1.759 176.554 174.700 0.160 0.000 1.044 37 T CA 0.850 63.053 62.100 0.171 0.000 1.139 37 T CB -0.349 68.683 68.868 0.274 0.000 0.867 37 T HN 0.281 nan 8.240 nan 0.000 0.454 38 L N 0.480 121.777 121.223 0.124 0.000 2.599 38 L HA 0.180 4.519 4.340 -0.000 0.000 0.230 38 L C 0.352 177.267 176.870 0.076 0.000 1.141 38 L CA 0.095 54.987 54.840 0.087 0.000 0.877 38 L CB -0.693 41.373 42.059 0.012 0.000 1.009 38 L HN 0.321 nan 8.230 nan 0.000 0.447 39 N N -0.857 117.898 118.700 0.091 0.000 2.758 39 N HA -0.150 4.590 4.740 -0.000 0.000 0.248 39 N C -0.843 174.713 175.510 0.076 0.000 1.076 39 N CA 0.072 53.167 53.050 0.076 0.000 0.696 39 N CB -0.901 37.616 38.487 0.049 0.000 0.979 39 N HN -0.005 nan 8.380 nan 0.000 0.550 40 V N 0.730 120.714 119.914 0.116 0.000 2.328 40 V HA 0.391 4.511 4.120 -0.000 0.000 0.278 40 V C -1.847 174.369 176.094 0.204 0.000 1.021 40 V CA -1.439 60.936 62.300 0.125 0.000 0.838 40 V CB 1.521 33.410 31.823 0.110 0.000 0.999 40 V HN -0.023 nan 8.190 nan 0.000 0.447 41 P HA 0.330 nan 4.420 nan 0.000 0.268 41 P C -0.890 176.500 177.300 0.151 0.000 1.205 41 P CA 0.167 63.285 63.100 0.031 0.000 0.771 41 P CB 0.295 31.987 31.700 -0.012 0.000 0.858 42 F N -0.785 119.204 119.950 0.065 0.000 2.645 42 F HA 0.635 5.162 4.527 -0.000 0.000 0.310 42 F C -0.909 174.974 175.800 0.138 0.000 1.102 42 F CA -1.383 56.676 58.000 0.098 0.000 0.952 42 F CB 1.141 40.196 39.000 0.092 0.000 1.326 42 F HN 0.242 nan 8.300 nan 0.000 0.456 43 H N 0.658 119.880 119.070 0.255 0.000 2.463 43 H HA 0.821 5.377 4.556 -0.000 0.000 0.332 43 H C -1.648 173.855 175.328 0.291 0.000 1.127 43 H CA -0.774 55.381 56.048 0.179 0.000 1.238 43 H CB 1.841 31.701 29.762 0.164 0.000 1.478 43 H HN 0.673 nan 8.280 nan 0.000 0.499 44 V N 4.535 124.219 119.914 -0.384 0.000 2.604 44 V HA 0.399 4.519 4.120 -0.000 0.000 0.305 44 V C -0.420 175.357 176.094 -0.530 0.000 1.043 44 V CA -0.770 61.373 62.300 -0.261 0.000 0.888 44 V CB 1.583 33.314 31.823 -0.153 0.000 0.995 44 V HN 0.902 nan 8.190 nan 0.000 0.429 45 E N 2.238 122.263 120.200 -0.293 0.000 2.352 45 E HA 0.540 4.890 4.350 -0.000 0.000 0.280 45 E C -1.907 174.601 176.600 -0.153 0.000 0.930 45 E CA -0.588 55.682 56.400 -0.217 0.000 0.765 45 E CB 2.586 32.238 29.700 -0.079 0.000 1.219 45 E HN 0.428 nan 8.360 nan 0.000 0.434 46 V N 3.655 123.495 119.914 -0.124 0.000 2.408 46 V HA 0.311 4.431 4.120 -0.000 0.000 0.267 46 V C -0.420 175.618 176.094 -0.093 0.000 1.047 46 V CA -0.351 61.895 62.300 -0.090 0.000 0.937 46 V CB 1.055 32.838 31.823 -0.067 0.000 0.999 46 V HN 0.417 nan 8.190 nan 0.000 0.472 47 V N 4.297 124.142 119.914 -0.114 0.000 2.447 47 V HA 0.387 4.506 4.120 -0.000 0.000 0.292 47 V C 0.016 176.058 176.094 -0.087 0.000 1.021 47 V CA -0.321 61.910 62.300 -0.115 0.000 0.850 47 V CB 1.938 33.627 31.823 -0.224 0.000 1.005 47 V HN 0.828 nan 8.190 nan 0.000 0.426 48 S N 3.565 119.228 115.700 -0.061 0.000 2.457 48 S HA 0.607 5.077 4.470 -0.000 0.000 0.289 48 S C 1.303 175.842 174.600 -0.102 0.000 1.163 48 S CA 0.155 58.313 58.200 -0.069 0.000 1.078 48 S CB 1.690 64.870 63.200 -0.033 0.000 0.987 48 S HN 1.004 nan 8.310 nan 0.000 0.482 49 A N 3.982 126.680 122.820 -0.204 0.000 1.978 49 A HA -0.065 4.255 4.320 -0.000 0.000 0.220 49 A C 1.485 178.897 177.584 -0.287 0.000 1.170 49 A CA 1.775 53.645 52.037 -0.280 0.000 0.636 49 A CB -0.819 17.919 19.000 -0.438 0.000 0.810 49 A HN 1.017 nan 8.150 nan 0.000 0.448 50 H N -2.146 116.923 119.070 -0.001 0.000 2.557 50 H HA 0.198 4.754 4.556 -0.000 0.000 0.281 50 H C 2.193 177.510 175.328 -0.019 0.000 0.990 50 H CA 0.501 56.541 56.048 -0.013 0.000 1.278 50 H CB 0.299 30.040 29.762 -0.035 0.000 1.451 50 H HN 0.360 nan 8.280 nan 0.000 0.516 51 R N 0.385 120.929 120.500 0.073 0.000 2.189 51 R HA 0.055 4.395 4.340 -0.000 0.000 0.203 51 R C 0.440 176.746 176.300 0.009 0.000 1.012 51 R CA 1.368 57.489 56.100 0.036 0.000 1.015 51 R CB 0.533 30.848 30.300 0.025 0.000 0.938 51 R HN 0.176 nan 8.270 nan 0.000 0.472 52 T N -1.716 112.834 114.554 -0.006 0.000 3.532 52 T HA 0.264 4.614 4.350 -0.000 0.000 0.241 52 T C -2.142 172.544 174.700 -0.023 0.000 1.238 52 T CA -1.556 60.538 62.100 -0.011 0.000 1.405 52 T CB 1.163 70.028 68.868 -0.005 0.000 0.971 52 T HN -0.131 nan 8.240 nan 0.000 0.640 53 P HA -0.045 nan 4.420 nan 0.000 0.217 53 P C 0.858 178.069 177.300 -0.149 0.000 1.150 53 P CA 1.001 64.037 63.100 -0.107 0.000 0.832 53 P CB 0.306 31.920 31.700 -0.143 0.000 0.787 54 D N -0.127 120.209 120.400 -0.107 0.000 2.144 54 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 54 D C 2.145 178.478 176.300 0.056 0.000 0.978 54 D CA 1.002 54.965 54.000 -0.061 0.000 0.833 54 D CB -0.352 40.428 40.800 -0.035 0.000 0.961 54 D HN 0.063 nan 8.370 nan 0.000 0.470 55 R N 1.282 121.817 120.500 0.058 0.000 2.096 55 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 55 R C 2.296 178.701 176.300 0.176 0.000 1.127 55 R CA 0.667 56.833 56.100 0.109 0.000 0.968 55 R CB -0.952 29.390 30.300 0.071 0.000 0.861 55 R HN 0.215 nan 8.270 nan 0.000 0.440 56 L N -0.538 120.775 121.223 0.151 0.000 2.012 56 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 56 L C 1.721 178.830 176.870 0.399 0.000 1.073 56 L CA 1.492 56.466 54.840 0.224 0.000 0.748 56 L CB -0.339 41.826 42.059 0.177 0.000 0.891 56 L HN 0.157 nan 8.230 nan 0.000 0.431 57 F N 0.335 120.338 119.950 0.087 0.000 2.134 57 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 57 F C 3.066 178.916 175.800 0.085 0.000 1.097 57 F CA 1.292 59.338 58.000 0.078 0.000 1.264 57 F CB -1.303 37.728 39.000 0.050 0.000 1.001 57 F HN 0.339 nan 8.300 nan 0.000 0.479 58 S N -0.184 115.685 115.700 0.282 0.000 2.368 58 S HA -0.264 4.206 4.470 -0.000 0.000 0.225 58 S C 2.095 176.784 174.600 0.149 0.000 1.030 58 S CA 1.025 59.328 58.200 0.171 0.000 0.999 58 S CB -1.575 61.707 63.200 0.137 0.000 0.844 58 S HN 0.324 nan 8.310 nan 0.000 0.459 59 F N 2.980 122.975 119.950 0.075 0.000 2.095 59 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 59 F C 2.570 178.392 175.800 0.036 0.000 1.104 59 F CA 1.285 59.317 58.000 0.053 0.000 1.232 59 F CB -0.850 38.194 39.000 0.073 0.000 0.987 59 F HN 0.307 nan 8.300 nan 0.000 0.475 60 A N 0.013 122.969 122.820 0.226 0.000 1.898 60 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 60 A C 2.068 179.616 177.584 -0.060 0.000 1.181 60 A CA 1.747 53.831 52.037 0.077 0.000 0.620 60 A CB -0.937 18.117 19.000 0.092 0.000 0.819 60 A HN 0.550 nan 8.150 nan 0.000 0.442 61 E N -0.270 119.904 120.200 -0.043 0.000 2.118 61 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 61 E C 1.925 178.474 176.600 -0.086 0.000 0.992 61 E CA 1.533 57.895 56.400 -0.063 0.000 0.804 61 E CB -0.155 29.531 29.700 -0.024 0.000 0.741 61 E HN 0.753 nan 8.360 nan 0.000 0.458 62 Q N -0.537 119.191 119.800 -0.119 0.000 2.360 62 Q HA 0.178 4.518 4.340 -0.000 0.000 0.202 62 Q C 1.838 177.708 176.000 -0.217 0.000 0.915 62 Q CA 0.270 55.984 55.803 -0.148 0.000 0.943 62 Q CB 0.536 29.192 28.738 -0.136 0.000 1.064 62 Q HN 0.187 nan 8.270 nan 0.000 0.511 63 A N 1.787 124.444 122.820 -0.271 0.000 1.883 63 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 63 A C 1.984 179.474 177.584 -0.156 0.000 1.186 63 A CA 1.718 53.578 52.037 -0.296 0.000 0.624 63 A CB -0.383 18.462 19.000 -0.259 0.000 0.822 63 A HN 0.434 nan 8.150 nan 0.000 0.444 64 E N -0.213 119.921 120.200 -0.110 0.000 2.051 64 E HA -0.132 4.217 4.350 -0.000 0.000 0.192 64 E C 2.116 178.678 176.600 -0.063 0.000 0.991 64 E CA 1.080 57.436 56.400 -0.073 0.000 0.799 64 E CB -0.267 29.391 29.700 -0.070 0.000 0.748 64 E HN 0.523 nan 8.360 nan 0.000 0.449 65 A N 0.891 123.666 122.820 -0.075 0.000 1.969 65 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 65 A C 1.672 179.216 177.584 -0.066 0.000 1.169 65 A CA 1.514 53.514 52.037 -0.062 0.000 0.635 65 A CB -0.635 18.327 19.000 -0.063 0.000 0.810 65 A HN 0.363 nan 8.150 nan 0.000 0.445 66 N N -1.067 117.575 118.700 -0.096 0.000 2.521 66 N HA 0.246 4.985 4.740 -0.000 0.000 0.188 66 N C 0.935 176.406 175.510 -0.064 0.000 1.146 66 N CA 0.467 53.456 53.050 -0.102 0.000 0.893 66 N CB 0.094 38.478 38.487 -0.171 0.000 0.975 66 N HN 0.612 nan 8.380 nan 0.000 0.451 67 G N 0.507 109.292 108.800 -0.025 0.000 2.141 67 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.242 67 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.242 67 G C -0.020 174.945 174.900 0.109 0.000 0.982 67 G CA -0.377 44.746 45.100 0.039 0.000 0.662 67 G HN 0.161 nan 8.290 nan 0.000 0.527 68 L N 0.204 121.469 121.223 0.070 0.000 2.416 68 L HA 0.360 4.700 4.340 -0.000 0.000 0.272 68 L C 1.600 178.620 176.870 0.251 0.000 1.161 68 L CA -0.395 54.514 54.840 0.115 0.000 0.845 68 L CB 0.529 42.607 42.059 0.031 0.000 1.119 68 L HN 0.265 nan 8.230 nan 0.000 0.464 69 H N 1.674 120.753 119.070 0.014 0.000 2.681 69 H HA 0.262 4.818 4.556 -0.000 0.000 0.268 69 H C -0.529 174.816 175.328 0.028 0.000 0.967 69 H CA 0.016 56.072 56.048 0.014 0.000 1.233 69 H CB 1.403 31.176 29.762 0.018 0.000 1.445 69 H HN 0.308 nan 8.280 nan 0.000 0.494 70 V N 1.844 121.863 119.914 0.175 0.000 2.851 70 V HA 0.261 4.381 4.120 -0.000 0.000 0.307 70 V C -0.725 175.447 176.094 0.131 0.000 1.129 70 V CA -0.710 61.662 62.300 0.121 0.000 0.932 70 V CB 2.939 34.820 31.823 0.097 0.000 1.024 70 V HN 0.106 nan 8.190 nan 0.000 0.426 71 I N 4.671 125.318 120.570 0.129 0.000 2.378 71 I HA 0.498 4.668 4.170 -0.000 0.000 0.291 71 I C -0.623 175.562 176.117 0.113 0.000 0.992 71 I CA -0.368 61.032 61.300 0.166 0.000 1.154 71 I CB 1.687 39.818 38.000 0.218 0.000 1.315 71 I HN 0.441 nan 8.210 nan 0.000 0.448 72 I N 6.098 126.727 120.570 0.099 0.000 2.321 72 I HA 0.530 4.700 4.170 -0.000 0.000 0.291 72 I C 0.114 176.264 176.117 0.054 0.000 0.998 72 I CA -0.249 61.085 61.300 0.057 0.000 1.227 72 I CB 1.410 39.426 38.000 0.028 0.000 1.368 72 I HN 0.596 nan 8.210 nan 0.000 0.466 73 A N 5.065 127.910 122.820 0.041 0.000 2.335 73 A HA 0.800 5.120 4.320 -0.000 0.000 0.304 73 A C -0.120 177.478 177.584 0.024 0.000 1.118 73 A CA -0.508 51.545 52.037 0.027 0.000 0.757 73 A CB 1.242 20.258 19.000 0.028 0.000 1.188 73 A HN 0.777 nan 8.150 nan 0.000 0.460 74 G N 1.290 110.104 108.800 0.023 0.000 2.388 74 G HA2 0.557 4.517 3.960 -0.000 0.000 0.330 74 G HA3 0.557 4.517 3.960 -0.000 0.000 0.330 74 G C -0.816 174.096 174.900 0.020 0.000 1.142 74 G CA -0.468 44.647 45.100 0.024 0.000 0.908 74 G HN 0.742 nan 8.290 nan 0.000 0.473 75 N N -0.611 118.102 118.700 0.020 0.000 2.961 75 N HA 0.680 5.419 4.740 -0.000 0.000 0.245 75 N C -0.451 175.071 175.510 0.020 0.000 1.404 75 N CA 0.020 53.081 53.050 0.018 0.000 0.880 75 N CB 1.880 40.377 38.487 0.017 0.000 1.461 75 N HN 0.881 nan 8.380 nan 0.000 0.510 76 G N -1.117 107.693 108.800 0.016 0.000 2.694 76 G HA2 0.666 4.626 3.960 -0.000 0.000 0.290 76 G HA3 0.666 4.626 3.960 -0.000 0.000 0.290 76 G C 0.228 175.135 174.900 0.011 0.000 1.386 76 G CA 0.239 45.346 45.100 0.011 0.000 0.872 76 G HN 1.138 nan 8.290 nan 0.000 0.475 77 G N -0.023 108.780 108.800 0.005 0.000 2.536 77 G HA2 0.225 4.185 3.960 -0.000 0.000 0.280 77 G HA3 0.225 4.185 3.960 -0.000 0.000 0.280 77 G C 0.881 175.792 174.900 0.018 0.000 1.152 77 G CA 0.718 45.819 45.100 0.001 0.000 0.970 77 G HN 2.212 nan 8.290 nan 0.000 0.549 78 A N 0.799 123.611 122.820 -0.013 0.000 2.805 78 A HA 0.712 5.032 4.320 -0.000 0.000 0.301 78 A C 0.792 178.335 177.584 -0.068 0.000 1.557 78 A CA 1.383 53.401 52.037 -0.032 0.000 1.254 78 A CB -0.616 18.280 19.000 -0.174 0.000 1.114 78 A HN 2.317 nan 8.150 nan 0.000 0.553 79 A N 2.457 125.347 122.820 0.117 0.000 2.923 79 A HA 0.410 4.730 4.320 -0.000 0.000 0.306 79 A C 0.541 178.267 177.584 0.237 0.000 1.542 79 A CA -0.362 51.743 52.037 0.113 0.000 1.225 79 A CB -0.768 18.285 19.000 0.089 0.000 1.147 79 A HN 0.925 nan 8.150 nan 0.000 0.542 80 H N 1.275 120.369 119.070 0.041 0.000 2.563 80 H HA -0.010 4.546 4.556 -0.000 0.000 0.264 80 H C 1.801 177.111 175.328 -0.031 0.000 0.957 80 H CA 0.298 56.354 56.048 0.013 0.000 1.173 80 H CB 0.443 30.219 29.762 0.023 0.000 1.420 80 H HN 0.641 nan 8.280 nan 0.000 0.551 81 L N 2.371 123.627 121.223 0.055 0.000 1.989 81 L HA -0.061 4.278 4.340 -0.000 0.000 0.211 81 L C -0.957 175.940 176.870 0.045 0.000 1.071 81 L CA 1.763 56.612 54.840 0.015 0.000 0.749 81 L CB -0.847 41.197 42.059 -0.026 0.000 0.890 81 L HN 0.055 nan 8.230 nan 0.000 0.431 82 P HA -0.026 nan 4.420 nan 0.000 0.216 82 P C 0.770 178.103 177.300 0.054 0.000 1.153 82 P CA 1.409 64.540 63.100 0.051 0.000 0.848 82 P CB -0.373 31.356 31.700 0.049 0.000 0.787 86 A N 0.656 123.496 122.820 0.033 0.000 2.019 86 A HA 0.000 4.320 4.320 -0.000 0.000 0.219 86 A C 2.156 179.729 177.584 -0.018 0.000 1.164 86 A CA 2.008 54.052 52.037 0.012 0.000 0.644 86 A CB -0.479 18.531 19.000 0.017 0.000 0.805 86 A HN 0.444 nan 8.150 nan 0.000 0.449 87 A N -1.255 121.547 122.820 -0.030 0.000 2.121 87 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 87 A C 1.853 179.362 177.584 -0.125 0.000 1.154 87 A CA 1.357 53.356 52.037 -0.063 0.000 0.679 87 A CB -0.070 18.900 19.000 -0.050 0.000 0.795 87 A HN 0.287 nan 8.150 nan 0.000 0.458 88 K N -1.052 119.258 120.400 -0.149 0.000 2.374 88 K HA 0.150 4.470 4.320 -0.000 0.000 0.202 88 K C -0.058 176.463 176.600 -0.132 0.000 1.040 88 K CA 0.397 56.550 56.287 -0.223 0.000 1.085 88 K CB 0.679 32.931 32.500 -0.414 0.000 0.873 88 K HN 0.355 nan 8.250 nan 0.000 0.539 89 T N -0.584 113.925 114.554 -0.075 0.000 2.868 89 T HA 0.438 4.788 4.350 -0.000 0.000 0.306 89 T C -0.136 174.539 174.700 -0.041 0.000 1.224 89 T CA -0.567 61.499 62.100 -0.056 0.000 1.012 89 T CB 1.230 70.076 68.868 -0.037 0.000 1.221 89 T HN -0.050 nan 8.240 nan 0.000 0.499 90 L N 2.438 123.635 121.223 -0.043 0.000 2.607 90 L HA 0.359 4.699 4.340 -0.000 0.000 0.228 90 L C 0.430 177.281 176.870 -0.033 0.000 1.123 90 L CA -0.100 54.718 54.840 -0.037 0.000 0.890 90 L CB 0.607 42.641 42.059 -0.043 0.000 1.103 90 L HN 0.409 nan 8.230 nan 0.000 0.468 91 V N 1.769 121.666 119.914 -0.029 0.000 2.599 91 V HA 0.034 4.154 4.120 -0.000 0.000 0.300 91 V C -1.817 174.284 176.094 0.011 0.000 1.034 91 V CA -1.086 61.205 62.300 -0.014 0.000 1.115 91 V CB 0.101 31.924 31.823 0.000 0.000 0.934 91 V HN 0.060 nan 8.190 nan 0.000 0.485 92 P HA 0.120 nan 4.420 nan 0.000 0.265 92 P C -0.717 176.611 177.300 0.046 0.000 1.193 92 P CA 0.145 63.261 63.100 0.026 0.000 0.765 92 P CB 0.458 32.175 31.700 0.028 0.000 0.823 93 V N 5.132 125.072 119.914 0.043 0.000 2.448 93 V HA 0.331 4.451 4.120 -0.000 0.000 0.295 93 V C 0.158 176.277 176.094 0.042 0.000 1.025 93 V CA -0.524 61.809 62.300 0.054 0.000 0.859 93 V CB 1.285 33.142 31.823 0.056 0.000 0.988 93 V HN 0.335 nan 8.190 nan 0.000 0.431 94 L N 4.305 125.554 121.223 0.043 0.000 2.307 94 L HA 0.793 5.133 4.340 -0.000 0.000 0.284 94 L C 0.651 177.540 176.870 0.030 0.000 1.023 94 L CA -0.371 54.487 54.840 0.030 0.000 0.810 94 L CB 1.732 43.804 42.059 0.022 0.000 1.231 94 L HN 0.742 nan 8.230 nan 0.000 0.423 95 G N 2.195 111.011 108.800 0.026 0.000 2.415 95 G HA2 0.580 4.540 3.960 -0.000 0.000 0.327 95 G HA3 0.580 4.540 3.960 -0.000 0.000 0.327 95 G C -0.999 173.913 174.900 0.019 0.000 1.182 95 G CA -0.342 44.775 45.100 0.028 0.000 0.924 95 G HN 0.291 nan 8.290 nan 0.000 0.470 96 V N 4.084 124.008 119.914 0.016 0.000 2.334 96 V HA 0.332 4.452 4.120 -0.000 0.000 0.281 96 V C -2.183 173.915 176.094 0.006 0.000 1.016 96 V CA -1.703 60.600 62.300 0.004 0.000 0.832 96 V CB 1.952 33.773 31.823 -0.002 0.000 0.999 96 V HN 0.593 nan 8.190 nan 0.000 0.439 97 P HA 0.217 nan 4.420 nan 0.000 0.281 97 P C -0.320 176.971 177.300 -0.015 0.000 1.286 97 P CA -0.036 63.065 63.100 0.001 0.000 0.772 97 P CB 0.865 32.565 31.700 0.001 0.000 0.862 98 V N 4.510 124.419 119.914 -0.009 0.000 2.583 98 V HA 0.091 4.210 4.120 -0.000 0.000 0.287 98 V C 0.928 177.006 176.094 -0.026 0.000 1.051 98 V CA -0.293 61.996 62.300 -0.017 0.000 1.010 98 V CB 0.795 32.617 31.823 -0.002 0.000 0.988 98 V HN 0.530 nan 8.190 nan 0.000 0.478 99 Q N 3.026 122.803 119.800 -0.038 0.000 2.271 99 Q HA 0.192 4.532 4.340 -0.000 0.000 0.273 99 Q C 0.270 176.252 176.000 -0.031 0.000 1.051 99 Q CA -0.253 55.525 55.803 -0.042 0.000 0.901 99 Q CB 0.682 29.389 28.738 -0.051 0.000 1.174 99 Q HN 0.968 nan 8.270 nan 0.000 0.385 100 S N 2.629 118.310 115.700 -0.032 0.000 2.646 100 S HA 0.532 5.002 4.470 -0.000 0.000 0.276 100 S C 0.743 175.327 174.600 -0.027 0.000 1.222 100 S CA -0.344 57.841 58.200 -0.025 0.000 1.014 100 S CB 1.681 64.865 63.200 -0.026 0.000 0.991 100 S HN 0.730 nan 8.310 nan 0.000 0.533 101 A N 1.945 124.753 122.820 -0.020 0.000 1.841 101 A HA 0.244 4.564 4.320 -0.000 0.000 0.214 101 A C 2.338 179.909 177.584 -0.022 0.000 1.195 101 A CA 1.551 53.577 52.037 -0.019 0.000 0.611 101 A CB -1.664 17.328 19.000 -0.013 0.000 0.835 101 A HN 1.284 nan 8.150 nan 0.000 0.443 102 A N -0.671 122.137 122.820 -0.021 0.000 1.873 102 A HA 0.109 4.428 4.320 -0.000 0.000 0.215 102 A C 1.900 179.466 177.584 -0.030 0.000 1.186 102 A CA 1.455 53.479 52.037 -0.022 0.000 0.616 102 A CB -0.483 18.506 19.000 -0.018 0.000 0.823 102 A HN 0.442 nan 8.150 nan 0.000 0.442 103 L N -0.607 120.593 121.223 -0.038 0.000 2.667 103 L HA 0.137 4.477 4.340 -0.000 0.000 0.232 103 L C 0.530 177.359 176.870 -0.068 0.000 1.138 103 L CA 0.267 55.074 54.840 -0.055 0.000 0.921 103 L CB 0.109 42.130 42.059 -0.063 0.000 1.180 103 L HN 0.313 nan 8.230 nan 0.000 0.487 104 S N 0.572 116.239 115.700 -0.054 0.000 3.521 104 S HA -0.230 4.240 4.470 -0.000 0.000 0.328 104 S C 1.326 175.884 174.600 -0.070 0.000 1.165 104 S CA 0.783 58.949 58.200 -0.057 0.000 0.941 104 S CB -1.467 61.700 63.200 -0.055 0.000 0.951 104 S HN 0.892 nan 8.310 nan 0.000 0.539 105 G N -1.850 106.907 108.800 -0.071 0.000 2.176 105 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.253 105 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.253 105 G C 0.684 175.511 174.900 -0.122 0.000 0.979 105 G CA 0.358 45.412 45.100 -0.076 0.000 0.641 105 G HN 0.971 nan 8.290 nan 0.000 0.530 106 V N 1.967 121.773 119.914 -0.180 0.000 2.427 106 V HA -0.109 4.011 4.120 -0.000 0.000 0.248 106 V C 2.837 178.700 176.094 -0.385 0.000 1.051 106 V CA 2.756 64.841 62.300 -0.359 0.000 1.048 106 V CB -0.412 31.165 31.823 -0.409 0.000 0.666 106 V HN 0.703 nan 8.190 nan 0.000 0.456 107 D N 0.371 120.658 120.400 -0.187 0.000 2.097 107 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 107 D C 2.076 178.376 176.300 0.000 0.000 0.989 107 D CA 1.850 55.814 54.000 -0.060 0.000 0.827 107 D CB -0.789 40.000 40.800 -0.018 0.000 0.966 107 D HN 0.419 nan 8.370 nan 0.000 0.456 108 S N 0.409 116.099 115.700 -0.017 0.000 2.359 108 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 108 S C 1.862 176.487 174.600 0.042 0.000 1.035 108 S CA 1.007 59.218 58.200 0.018 0.000 1.018 108 S CB -0.569 62.629 63.200 -0.003 0.000 0.876 108 S HN 0.281 nan 8.310 nan 0.000 0.448 109 L N 0.855 122.082 121.223 0.006 0.000 1.994 109 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 109 L C 2.112 179.097 176.870 0.192 0.000 1.071 109 L CA 1.867 56.741 54.840 0.057 0.000 0.745 109 L CB -0.965 41.094 42.059 0.000 0.000 0.892 109 L HN 0.208 nan 8.230 nan 0.000 0.431 110 Y N 0.192 120.507 120.300 0.025 0.000 2.224 110 Y HA -0.155 4.396 4.550 0.000 0.000 0.289 110 Y C 3.004 178.928 175.900 0.040 0.000 1.146 110 Y CA 1.022 59.138 58.100 0.028 0.000 1.182 110 Y CB -1.458 37.018 38.460 0.027 0.000 0.983 110 Y HN 0.520 nan 8.280 nan 0.000 0.524 111 S N -0.992 114.842 115.700 0.225 0.000 2.522 111 S HA -0.006 4.464 4.470 -0.000 0.000 0.227 111 S C 1.781 176.464 174.600 0.139 0.000 0.986 111 S CA 0.710 59.019 58.200 0.180 0.000 0.929 111 S CB -0.576 62.758 63.200 0.224 0.000 0.769 111 S HN 0.412 nan 8.310 nan 0.000 0.529 112 I N 0.066 120.708 120.570 0.121 0.000 2.947 112 I HA 0.124 4.294 4.170 -0.000 0.000 0.263 112 I C 2.352 178.511 176.117 0.069 0.000 1.130 112 I CA 0.325 61.678 61.300 0.087 0.000 1.448 112 I CB -0.102 37.941 38.000 0.073 0.000 1.222 112 I HN 0.225 nan 8.210 nan 0.000 0.453 113 V N 0.732 120.695 119.914 0.081 0.000 2.719 113 V HA -0.058 4.062 4.120 -0.000 0.000 0.252 113 V C 1.364 177.479 176.094 0.035 0.000 1.065 113 V CA 1.135 63.470 62.300 0.059 0.000 1.086 113 V CB -0.209 31.658 31.823 0.074 0.000 0.700 113 V HN 0.291 nan 8.190 nan 0.000 0.467 117 R N 0.355 120.848 120.500 -0.011 0.000 2.486 117 R HA 0.326 4.666 4.340 -0.000 0.000 0.303 117 R C 0.968 177.262 176.300 -0.009 0.000 0.958 117 R CA 2.104 58.199 56.100 -0.010 0.000 1.077 117 R CB -0.754 29.540 30.300 -0.010 0.000 0.921 117 R HN 0.887 nan 8.270 nan 0.000 0.406 118 G N 3.745 112.540 108.800 -0.009 0.000 2.316 118 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.203 118 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.203 118 G C -0.227 174.666 174.900 -0.011 0.000 0.999 118 G CA -0.022 45.072 45.100 -0.010 0.000 0.649 118 G HN 0.539 nan 8.290 nan 0.000 0.489 119 I N 3.290 123.854 120.570 -0.009 0.000 2.641 119 I HA 0.390 4.560 4.170 -0.000 0.000 0.275 119 I C -2.115 174.000 176.117 -0.002 0.000 1.129 119 I CA -1.970 59.325 61.300 -0.008 0.000 1.094 119 I CB 1.728 39.722 38.000 -0.010 0.000 1.232 119 I HN -0.013 nan 8.210 nan 0.000 0.503 120 P HA 0.416 nan 4.420 nan 0.000 0.278 120 P C -0.728 176.578 177.300 0.011 0.000 1.238 120 P CA -0.339 62.764 63.100 0.005 0.000 0.794 120 P CB 2.064 33.766 31.700 0.004 0.000 0.955 121 V N 1.751 121.674 119.914 0.016 0.000 2.525 121 V HA 0.469 4.589 4.120 -0.000 0.000 0.299 121 V C 0.676 176.783 176.094 0.021 0.000 1.034 121 V CA -0.653 61.661 62.300 0.022 0.000 0.863 121 V CB 1.883 33.723 31.823 0.029 0.000 0.999 121 V HN 0.827 nan 8.190 nan 0.000 0.423 122 G N 2.823 111.635 108.800 0.020 0.000 2.351 122 G HA2 0.466 4.426 3.960 -0.000 0.000 0.287 122 G HA3 0.466 4.426 3.960 -0.000 0.000 0.287 122 G C -0.010 174.901 174.900 0.018 0.000 1.159 122 G CA 0.014 45.124 45.100 0.017 0.000 0.929 122 G HN 0.595 nan 8.290 nan 0.000 0.435 123 T N 3.778 118.343 114.554 0.019 0.000 2.829 123 T HA 0.525 4.875 4.350 -0.000 0.000 0.282 123 T C 0.251 174.959 174.700 0.013 0.000 0.990 123 T CA -0.548 61.564 62.100 0.021 0.000 1.028 123 T CB 1.496 70.382 68.868 0.030 0.000 0.951 123 T HN 0.115 nan 8.240 nan 0.000 0.460 124 L N 1.347 122.574 121.223 0.007 0.000 2.421 124 L HA 0.763 5.103 4.340 -0.000 0.000 0.267 124 L C 0.965 177.832 176.870 -0.005 0.000 1.036 124 L CA -1.136 53.703 54.840 -0.002 0.000 0.829 124 L CB 0.367 42.418 42.059 -0.012 0.000 1.437 124 L HN 0.738 nan 8.230 nan 0.000 0.488 125 A N 0.139 122.950 122.820 -0.015 0.000 2.406 125 A HA 0.315 4.634 4.320 -0.000 0.000 0.243 125 A C 0.253 177.818 177.584 -0.033 0.000 1.082 125 A CA -0.266 51.758 52.037 -0.022 0.000 0.786 125 A CB -0.294 18.689 19.000 -0.029 0.000 1.029 125 A HN 0.537 nan 8.150 nan 0.000 0.495 126 I N 1.724 122.272 120.570 -0.036 0.000 2.683 126 I HA 0.324 4.493 4.170 -0.000 0.000 0.286 126 I C 1.344 177.418 176.117 -0.072 0.000 1.175 126 I CA 1.714 62.985 61.300 -0.048 0.000 1.429 126 I CB -0.584 37.385 38.000 -0.051 0.000 1.371 126 I HN 1.176 nan 8.210 nan 0.000 0.569 127 G N 5.517 114.270 108.800 -0.078 0.000 2.584 127 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.229 127 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.229 127 G C 0.449 175.246 174.900 -0.171 0.000 1.320 127 G CA 0.096 45.125 45.100 -0.119 0.000 0.891 127 G HN 0.644 nan 8.290 nan 0.000 0.573 128 K N 0.334 120.555 120.400 -0.298 0.000 2.147 128 K HA 0.138 4.458 4.320 -0.000 0.000 0.205 128 K C 3.025 179.420 176.600 -0.342 0.000 1.049 128 K CA 1.894 57.870 56.287 -0.518 0.000 0.936 128 K CB -0.320 31.492 32.500 -1.147 0.000 0.722 128 K HN 0.754 nan 8.250 nan 0.000 0.446 129 A N 1.031 123.712 122.820 -0.230 0.000 1.933 129 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 129 A C 2.398 179.938 177.584 -0.073 0.000 1.175 129 A CA 1.854 53.820 52.037 -0.118 0.000 0.628 129 A CB -1.053 17.897 19.000 -0.084 0.000 0.814 129 A HN 0.419 nan 8.150 nan 0.000 0.444 130 G N -0.803 107.951 108.800 -0.077 0.000 2.421 130 G HA2 0.108 4.068 3.960 -0.000 0.000 0.217 130 G HA3 0.108 4.068 3.960 -0.000 0.000 0.217 130 G C 1.670 176.544 174.900 -0.043 0.000 1.143 130 G CA 1.220 46.291 45.100 -0.049 0.000 0.784 130 G HN 0.731 nan 8.290 nan 0.000 0.541 131 A N 1.345 124.133 122.820 -0.052 0.000 1.873 131 A HA 0.299 4.619 4.320 -0.000 0.000 0.215 131 A C 2.821 180.395 177.584 -0.016 0.000 1.186 131 A CA 2.158 54.178 52.037 -0.027 0.000 0.616 131 A CB -0.852 18.143 19.000 -0.009 0.000 0.823 131 A HN 0.717 nan 8.150 nan 0.000 0.442 132 A N 0.194 123.020 122.820 0.011 0.000 1.908 132 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 132 A C 1.899 179.450 177.584 -0.056 0.000 1.181 132 A CA 1.967 54.013 52.037 0.015 0.000 0.627 132 A CB -0.650 18.403 19.000 0.088 0.000 0.818 132 A HN 0.526 nan 8.150 nan 0.000 0.445 133 N N 0.166 118.839 118.700 -0.046 0.000 2.309 133 N HA -0.015 4.724 4.740 -0.000 0.000 0.182 133 N C 1.750 177.221 175.510 -0.066 0.000 1.018 133 N CA 1.305 54.318 53.050 -0.062 0.000 0.876 133 N CB -0.472 37.995 38.487 -0.035 0.000 0.972 133 N HN 0.472 nan 8.380 nan 0.000 0.434 134 A N 0.661 123.450 122.820 -0.052 0.000 1.930 134 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 134 A C 2.303 179.849 177.584 -0.062 0.000 1.175 134 A CA 1.647 53.658 52.037 -0.043 0.000 0.627 134 A CB -0.697 18.287 19.000 -0.026 0.000 0.815 134 A HN 0.280 nan 8.150 nan 0.000 0.443 135 A N -0.148 122.618 122.820 -0.091 0.000 1.902 135 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 135 A C 2.151 179.644 177.584 -0.153 0.000 1.181 135 A CA 1.456 53.418 52.037 -0.125 0.000 0.623 135 A CB -0.578 18.328 19.000 -0.156 0.000 0.818 135 A HN 0.464 nan 8.150 nan 0.000 0.443 136 L N -1.142 119.962 121.223 -0.197 0.000 2.056 136 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 136 L C 2.539 179.325 176.870 -0.141 0.000 1.078 136 L CA 1.079 55.773 54.840 -0.245 0.000 0.749 136 L CB -0.486 41.381 42.059 -0.321 0.000 0.901 136 L HN 0.457 nan 8.230 nan 0.000 0.433 137 L N 0.121 121.289 121.223 -0.091 0.000 2.056 137 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 137 L C 2.627 179.478 176.870 -0.031 0.000 1.078 137 L CA 1.940 56.750 54.840 -0.050 0.000 0.749 137 L CB -0.766 41.274 42.059 -0.031 0.000 0.901 137 L HN 0.132 nan 8.230 nan 0.000 0.433 138 A N -0.333 122.469 122.820 -0.030 0.000 1.908 138 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 138 A C 2.453 180.035 177.584 -0.004 0.000 1.181 138 A CA 1.982 54.017 52.037 -0.002 0.000 0.627 138 A CB -1.208 17.792 19.000 0.001 0.000 0.818 138 A HN 0.577 nan 8.150 nan 0.000 0.445 139 A N -0.864 121.931 122.820 -0.040 0.000 1.930 139 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 139 A C 2.106 179.675 177.584 -0.025 0.000 1.175 139 A CA 1.584 53.598 52.037 -0.039 0.000 0.627 139 A CB -0.544 18.403 19.000 -0.089 0.000 0.815 139 A HN 0.664 nan 8.150 nan 0.000 0.443 140 Q N -0.581 119.198 119.800 -0.035 0.000 2.124 140 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 140 Q C 1.991 177.996 176.000 0.008 0.000 0.977 140 Q CA 1.471 57.263 55.803 -0.018 0.000 0.850 140 Q CB -0.323 28.400 28.738 -0.025 0.000 0.901 140 Q HN 0.752 nan 8.270 nan 0.000 0.429 141 I N 0.531 121.114 120.570 0.021 0.000 2.179 141 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 141 I C 2.138 178.308 176.117 0.088 0.000 1.088 141 I CA 1.090 62.422 61.300 0.053 0.000 1.357 141 I CB -0.220 37.815 38.000 0.058 0.000 1.051 141 I HN 0.201 nan 8.210 nan 0.000 0.409 142 L N 0.484 121.755 121.223 0.080 0.000 2.131 142 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 142 L C 2.727 179.649 176.870 0.086 0.000 1.092 142 L CA 1.200 56.099 54.840 0.099 0.000 0.759 142 L CB -0.737 41.352 42.059 0.051 0.000 0.903 142 L HN 0.258 nan 8.230 nan 0.000 0.435 143 A N -0.019 122.827 122.820 0.043 0.000 2.121 143 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 143 A C 2.207 179.786 177.584 -0.007 0.000 1.154 143 A CA 0.869 52.919 52.037 0.021 0.000 0.679 143 A CB -0.553 18.451 19.000 0.006 0.000 0.795 143 A HN 0.386 nan 8.150 nan 0.000 0.458 144 L N -1.297 119.920 121.223 -0.011 0.000 2.187 144 L HA -0.164 4.175 4.340 -0.000 0.000 0.213 144 L C 1.321 177.945 176.870 -0.409 0.000 1.100 144 L CA 0.986 55.736 54.840 -0.150 0.000 0.765 144 L CB -0.382 41.630 42.059 -0.078 0.000 0.904 144 L HN 0.516 nan 8.230 nan 0.000 0.437 145 H N -2.027 117.065 119.070 0.036 0.000 2.665 145 H HA 0.254 4.810 4.556 -0.000 0.000 0.248 145 H C -0.675 174.672 175.328 0.031 0.000 1.175 145 H CA -0.055 56.015 56.048 0.037 0.000 0.952 145 H CB 0.758 30.551 29.762 0.052 0.000 1.883 145 H HN 0.070 nan 8.280 nan 0.000 0.623 146 D N 1.358 121.805 120.400 0.079 0.000 2.330 146 D HA 0.018 4.658 4.640 -0.000 0.000 0.249 146 D C 1.347 177.663 176.300 0.028 0.000 1.306 146 D CA -0.177 53.856 54.000 0.055 0.000 0.956 146 D CB 1.028 41.859 40.800 0.051 0.000 1.261 146 D HN 0.233 nan 8.370 nan 0.000 0.544 147 T N 0.218 114.785 114.554 0.022 0.000 2.915 147 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 147 T C 1.326 176.038 174.700 0.020 0.000 1.071 147 T CA 1.021 63.129 62.100 0.014 0.000 1.132 147 T CB 0.063 68.938 68.868 0.012 0.000 0.878 147 T HN 0.331 nan 8.240 nan 0.000 0.479 148 E N 0.696 120.909 120.200 0.022 0.000 2.072 148 E HA 0.032 4.382 4.350 -0.000 0.000 0.190 148 E C 2.073 178.689 176.600 0.027 0.000 0.982 148 E CA 0.841 57.255 56.400 0.022 0.000 0.803 148 E CB -0.267 29.444 29.700 0.019 0.000 0.755 148 E HN 0.305 nan 8.360 nan 0.000 0.453 149 L N 1.246 122.484 121.223 0.026 0.000 2.046 149 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 149 L C 2.210 179.098 176.870 0.031 0.000 1.077 149 L CA 1.929 56.786 54.840 0.027 0.000 0.747 149 L CB -0.666 41.406 42.059 0.022 0.000 0.896 149 L HN 0.047 nan 8.230 nan 0.000 0.432 150 A N -0.556 122.279 122.820 0.026 0.000 1.940 150 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 150 A C 2.341 179.953 177.584 0.046 0.000 1.176 150 A CA 1.688 53.741 52.037 0.027 0.000 0.631 150 A CB -1.554 17.454 19.000 0.014 0.000 0.814 150 A HN 0.539 nan 8.150 nan 0.000 0.446 151 G N -0.755 108.074 108.800 0.048 0.000 2.402 151 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 151 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 151 G C 1.747 176.709 174.900 0.103 0.000 1.162 151 G CA 0.741 45.881 45.100 0.068 0.000 0.777 151 G HN 0.568 nan 8.290 nan 0.000 0.539 152 R N -0.272 120.280 120.500 0.088 0.000 2.092 152 R HA 0.127 4.467 4.340 -0.000 0.000 0.231 152 R C 2.562 178.978 176.300 0.194 0.000 1.119 152 R CA 0.575 56.748 56.100 0.123 0.000 0.970 152 R CB -0.452 29.895 30.300 0.080 0.000 0.864 152 R HN 0.316 nan 8.270 nan 0.000 0.440 153 L N 0.318 121.618 121.223 0.127 0.000 2.046 153 L HA -0.148 4.191 4.340 -0.000 0.000 0.208 153 L C 2.673 179.654 176.870 0.185 0.000 1.077 153 L CA 1.194 56.107 54.840 0.121 0.000 0.747 153 L CB -0.503 41.575 42.059 0.032 0.000 0.896 153 L HN 0.228 nan 8.230 nan 0.000 0.432 154 A N -0.774 122.134 122.820 0.146 0.000 1.933 154 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 154 A C 2.067 179.748 177.584 0.162 0.000 1.175 154 A CA 2.011 54.127 52.037 0.131 0.000 0.628 154 A CB -0.856 18.201 19.000 0.095 0.000 0.814 154 A HN 0.559 nan 8.150 nan 0.000 0.444 155 H N -2.777 116.362 119.070 0.116 0.000 2.357 155 H HA -0.186 4.370 4.556 -0.000 0.000 0.301 155 H C 1.821 177.232 175.328 0.139 0.000 1.082 155 H CA 2.112 58.222 56.048 0.103 0.000 1.342 155 H CB -0.315 29.500 29.762 0.087 0.000 1.389 155 H HN 0.670 nan 8.280 nan 0.000 0.511 156 W N 1.510 122.897 121.300 0.145 0.000 2.335 156 W HA -0.167 4.493 4.660 -0.000 0.000 0.311 156 W C 2.410 178.931 176.519 0.002 0.000 1.213 156 W CA 1.762 59.158 57.345 0.086 0.000 1.274 156 W CB 0.012 29.521 29.460 0.083 0.000 1.148 156 W HN 0.066 nan 8.180 nan 0.000 0.498 157 R N -0.356 120.384 120.500 0.401 0.000 2.081 157 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 157 R C 2.060 178.385 176.300 0.042 0.000 1.131 157 R CA 1.807 58.059 56.100 0.253 0.000 0.960 157 R CB -0.830 29.590 30.300 0.200 0.000 0.856 157 R HN 0.230 nan 8.270 nan 0.000 0.436 158 Q N 0.608 120.396 119.800 -0.019 0.000 2.124 158 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 158 Q C 1.901 177.801 176.000 -0.166 0.000 0.977 158 Q CA 1.886 57.633 55.803 -0.093 0.000 0.850 158 Q CB -0.049 28.618 28.738 -0.117 0.000 0.901 158 Q HN 0.109 nan 8.270 nan 0.000 0.429 159 S N 0.077 115.620 115.700 -0.261 0.000 2.368 159 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 159 S C 1.740 176.194 174.600 -0.243 0.000 1.030 159 S CA 1.092 59.123 58.200 -0.282 0.000 0.999 159 S CB -0.195 62.799 63.200 -0.344 0.000 0.844 159 S HN 0.433 nan 8.310 nan 0.000 0.459 160 Q N 0.686 120.322 119.800 -0.273 0.000 2.084 160 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 160 Q C 2.342 178.271 176.000 -0.119 0.000 0.978 160 Q CA 1.370 57.030 55.803 -0.238 0.000 0.844 160 Q CB -0.959 27.630 28.738 -0.248 0.000 0.898 160 Q HN 0.493 nan 8.270 nan 0.000 0.426 161 T N 1.777 116.283 114.554 -0.082 0.000 2.708 161 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 161 T C 1.278 175.942 174.700 -0.061 0.000 1.037 161 T CA 1.480 63.549 62.100 -0.050 0.000 1.146 161 T CB -0.243 68.606 68.868 -0.032 0.000 0.865 161 T HN 0.206 nan 8.240 nan 0.000 0.435 162 D N 1.207 121.559 120.400 -0.080 0.000 2.144 162 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 162 D C 1.907 178.166 176.300 -0.069 0.000 0.984 162 D CA 0.874 54.831 54.000 -0.072 0.000 0.834 162 D CB -0.418 40.330 40.800 -0.087 0.000 0.955 162 D HN 0.310 nan 8.370 nan 0.000 0.465 163 D N -0.069 120.279 120.400 -0.087 0.000 2.144 163 D HA -0.094 4.546 4.640 -0.000 0.000 0.199 163 D C 2.234 178.500 176.300 -0.056 0.000 0.984 163 D CA 0.381 54.334 54.000 -0.077 0.000 0.834 163 D CB -0.101 40.640 40.800 -0.099 0.000 0.955 163 D HN 0.107 nan 8.370 nan 0.000 0.465 164 V N 0.777 120.659 119.914 -0.052 0.000 2.323 164 V HA -0.151 3.969 4.120 -0.000 0.000 0.244 164 V C 2.582 178.658 176.094 -0.030 0.000 1.041 164 V CA 0.937 63.216 62.300 -0.036 0.000 1.025 164 V CB -0.378 31.427 31.823 -0.029 0.000 0.656 164 V HN 0.177 nan 8.190 nan 0.000 0.451 165 L N -0.129 121.076 121.223 -0.031 0.000 2.141 165 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 165 L C 2.055 178.910 176.870 -0.025 0.000 1.094 165 L CA 1.232 56.057 54.840 -0.025 0.000 0.763 165 L CB -0.601 41.442 42.059 -0.026 0.000 0.908 165 L HN 0.330 nan 8.230 nan 0.000 0.437 166 D N -0.472 119.910 120.400 -0.030 0.000 2.347 166 D HA -0.082 4.558 4.640 -0.000 0.000 0.215 166 D C 0.658 176.944 176.300 -0.023 0.000 0.976 166 D CA 0.789 54.773 54.000 -0.027 0.000 0.884 166 D CB -0.117 40.664 40.800 -0.032 0.000 0.915 166 D HN 0.128 nan 8.370 nan 0.000 0.526 167 N N 0.194 118.880 118.700 -0.023 0.000 2.765 167 N HA 0.118 4.858 4.740 -0.000 0.000 0.277 167 N C -1.987 173.513 175.510 -0.017 0.000 1.750 167 N CA -1.352 51.686 53.050 -0.020 0.000 0.827 167 N CB 1.061 39.536 38.487 -0.021 0.000 1.200 167 N HN -0.155 nan 8.380 nan 0.000 0.494 168 P HA 0.029 nan 4.420 nan 0.000 0.222 168 P C -0.278 177.016 177.300 -0.011 0.000 1.153 168 P CA 0.674 63.767 63.100 -0.012 0.000 0.798 168 P CB 0.428 32.121 31.700 -0.011 0.000 0.796 169 D N 0.971 121.365 120.400 -0.010 0.000 2.317 169 D HA 0.119 4.758 4.640 -0.000 0.000 0.234 169 D C -1.587 174.707 176.300 -0.009 0.000 1.112 169 D CA -2.394 51.600 54.000 -0.009 0.000 0.840 169 D CB 1.536 42.331 40.800 -0.008 0.000 1.078 169 D HN 0.027 nan 8.370 nan 0.000 0.486 170 P HA 0.031 nan 4.420 nan 0.000 0.241 170 P C 0.814 178.110 177.300 -0.008 0.000 1.191 170 P CA 0.243 63.338 63.100 -0.009 0.000 0.771 170 P CB 0.490 32.185 31.700 -0.008 0.000 0.929 171 R N -0.487 120.008 120.500 -0.007 0.000 2.236 171 R HA 0.073 4.413 4.340 -0.000 0.000 0.208 171 R C 0.721 177.017 176.300 -0.007 0.000 1.036 171 R CA 0.513 56.610 56.100 -0.006 0.000 1.001 171 R CB -0.009 30.288 30.300 -0.006 0.000 0.896 171 R HN 0.236 nan 8.270 nan 0.000 0.464 172 E N 1.469 121.665 120.200 -0.007 0.000 2.242 172 E HA 0.098 4.448 4.350 -0.000 0.000 0.275 172 E C -0.391 176.204 176.600 -0.009 0.000 1.002 172 E CA -0.494 55.902 56.400 -0.008 0.000 0.841 172 E CB 1.219 30.914 29.700 -0.008 0.000 1.109 172 E HN 0.027 nan 8.360 nan 0.000 0.394 173 E N 0.605 120.800 120.200 -0.008 0.000 2.418 173 E HA 0.285 4.634 4.350 -0.000 0.000 0.261 173 E C -0.063 176.531 176.600 -0.011 0.000 1.070 173 E CA -0.136 56.258 56.400 -0.009 0.000 0.931 173 E CB 0.334 30.029 29.700 -0.008 0.000 0.954 173 E HN 0.514 nan 8.360 nan 0.000 0.439 174 A N 0.000 122.812 122.820 -0.013 0.000 2.254 174 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 174 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 174 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486