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 1on7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTPITEAIA AADTQGRFLS NTELQAVDGR FKRAVASMEA ARALTNNAQS DATA SEQUENCE LIDGAAQAVY QKFPYTTTMQ GSQYASTPEG KAKCARDIGY YLRMITYCLV DATA SEQUENCE AGGTGPMDEY LIAGLSEINS TFDLSPSWYI EALKYIKANH XXGLTGQAAV DATA SEQUENCE XXXXXXXXXX EANAYIDYAI NALS 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 0.000 176.252 176.300 -0.079 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.106 0.000 0.988 1 M CB 0.000 32.497 32.600 -0.171 0.000 1.302 2 K N 2.320 122.668 120.400 -0.087 0.000 2.463 2 K HA 0.746 5.066 4.320 0.000 0.000 0.255 2 K C -1.576 174.985 176.600 -0.065 0.000 0.942 2 K CA 0.233 56.481 56.287 -0.064 0.000 0.814 2 K CB 1.744 34.214 32.500 -0.051 0.000 1.122 2 K HN 0.735 nan 8.250 nan 0.000 0.425 3 T N 0.599 115.119 114.554 -0.057 0.000 2.865 3 T HA 0.425 4.775 4.350 0.000 0.000 0.294 3 T C -2.281 172.387 174.700 -0.054 0.000 1.119 3 T CA -1.690 60.379 62.100 -0.053 0.000 1.007 3 T CB 1.700 70.538 68.868 -0.050 0.000 1.225 3 T HN 0.193 nan 8.240 nan 0.000 0.515 4 P HA -0.043 nan 4.420 nan 0.000 0.217 4 P C 1.336 178.584 177.300 -0.087 0.000 1.148 4 P CA 1.110 64.166 63.100 -0.073 0.000 0.834 4 P CB -0.142 31.506 31.700 -0.086 0.000 0.783 5 I N -1.037 119.478 120.570 -0.092 0.000 2.185 5 I HA -0.196 3.974 4.170 0.000 0.000 0.235 5 I C 2.496 178.578 176.117 -0.059 0.000 1.069 5 I CA 2.006 63.252 61.300 -0.090 0.000 1.354 5 I CB -1.805 36.146 38.000 -0.082 0.000 1.093 5 I HN 0.008 nan 8.210 nan 0.000 0.411 6 T N -1.070 113.455 114.554 -0.049 0.000 2.760 6 T HA -0.289 4.061 4.350 0.000 0.000 0.269 6 T C 1.662 176.338 174.700 -0.041 0.000 1.047 6 T CA 1.911 63.986 62.100 -0.041 0.000 1.139 6 T CB -0.504 68.339 68.868 -0.041 0.000 0.855 6 T HN 0.277 nan 8.240 nan 0.000 0.471 7 E N 1.922 122.095 120.200 -0.045 0.000 2.012 7 E HA -0.028 4.322 4.350 0.000 0.000 0.197 7 E C 2.503 179.080 176.600 -0.038 0.000 1.007 7 E CA 1.688 58.064 56.400 -0.040 0.000 0.816 7 E CB -0.979 28.694 29.700 -0.044 0.000 0.762 7 E HN 0.645 nan 8.360 nan 0.000 0.451 8 A N 0.443 123.237 122.820 -0.044 0.000 1.877 8 A HA -0.169 4.151 4.320 0.000 0.000 0.216 8 A C 2.344 179.908 177.584 -0.033 0.000 1.186 8 A CA 1.743 53.757 52.037 -0.039 0.000 0.620 8 A CB -0.930 18.042 19.000 -0.046 0.000 0.822 8 A HN 0.482 nan 8.150 nan 0.000 0.443 9 I N -0.561 119.989 120.570 -0.035 0.000 2.335 9 I HA -0.135 4.035 4.170 0.000 0.000 0.251 9 I C 2.264 178.359 176.117 -0.037 0.000 1.129 9 I CA 1.631 62.912 61.300 -0.033 0.000 1.402 9 I CB -0.429 37.553 38.000 -0.030 0.000 1.069 9 I HN 0.241 nan 8.210 nan 0.000 0.424 10 A N 1.145 123.945 122.820 -0.035 0.000 1.845 10 A HA -0.016 4.304 4.320 0.000 0.000 0.215 10 A C 2.597 180.161 177.584 -0.032 0.000 1.195 10 A CA 2.089 54.106 52.037 -0.033 0.000 0.616 10 A CB -1.558 17.424 19.000 -0.029 0.000 0.832 10 A HN 0.621 nan 8.150 nan 0.000 0.443 11 A N -0.101 122.702 122.820 -0.028 0.000 1.892 11 A HA 0.048 4.368 4.320 0.000 0.000 0.218 11 A C 2.547 180.115 177.584 -0.027 0.000 1.188 11 A CA 2.651 54.674 52.037 -0.024 0.000 0.631 11 A CB -1.216 17.772 19.000 -0.020 0.000 0.822 11 A HN 1.202 nan 8.150 nan 0.000 0.447 12 A N -0.408 122.395 122.820 -0.029 0.000 1.908 12 A HA -0.229 4.091 4.320 0.000 0.000 0.218 12 A C 1.906 179.455 177.584 -0.058 0.000 1.181 12 A CA 2.318 54.334 52.037 -0.035 0.000 0.627 12 A CB -0.680 18.300 19.000 -0.033 0.000 0.818 12 A HN 0.548 nan 8.150 nan 0.000 0.445 13 D N -0.445 119.918 120.400 -0.062 0.000 2.097 13 D HA -0.132 4.508 4.640 0.000 0.000 0.197 13 D C 2.142 178.409 176.300 -0.055 0.000 0.984 13 D CA 2.251 56.208 54.000 -0.072 0.000 0.826 13 D CB -0.375 40.387 40.800 -0.064 0.000 0.973 13 D HN 0.463 nan 8.370 nan 0.000 0.460 14 T N -2.169 112.361 114.554 -0.041 0.000 3.139 14 T HA -0.087 4.263 4.350 0.000 0.000 0.267 14 T C 1.351 176.034 174.700 -0.028 0.000 1.164 14 T CA 0.806 62.887 62.100 -0.031 0.000 1.075 14 T CB -0.184 68.669 68.868 -0.024 0.000 0.904 14 T HN 0.217 nan 8.240 nan 0.000 0.540 15 Q N -0.084 119.696 119.800 -0.033 0.000 2.149 15 Q HA 0.348 4.689 4.340 0.000 0.000 0.221 15 Q C 1.246 177.225 176.000 -0.033 0.000 0.807 15 Q CA -0.059 55.729 55.803 -0.025 0.000 1.000 15 Q CB 0.812 29.540 28.738 -0.017 0.000 1.157 15 Q HN 0.653 nan 8.270 nan 0.000 0.487 16 G N 3.119 111.887 108.800 -0.053 0.000 2.341 16 G HA2 -0.334 3.626 3.960 0.000 0.000 0.292 16 G HA3 -0.334 3.626 3.960 0.000 0.000 0.292 16 G C 0.012 174.858 174.900 -0.091 0.000 1.021 16 G CA 1.151 46.206 45.100 -0.075 0.000 0.905 16 G HN 0.398 nan 8.290 nan 0.000 0.508 17 R N -1.912 118.531 120.500 -0.095 0.000 2.867 17 R HA 0.780 5.120 4.340 0.000 0.000 0.268 17 R C -0.330 175.897 176.300 -0.121 0.000 1.014 17 R CA -1.272 54.789 56.100 -0.066 0.000 0.946 17 R CB 1.043 31.356 30.300 0.022 0.000 1.208 17 R HN -0.028 nan 8.270 nan 0.000 0.477 18 F N 0.963 120.910 119.950 -0.005 0.000 2.485 18 F HA 0.191 4.718 4.527 0.000 0.000 0.327 18 F C 1.062 176.858 175.800 -0.007 0.000 1.203 18 F CA -0.161 57.836 58.000 -0.005 0.000 1.295 18 F CB 0.417 39.414 39.000 -0.004 0.000 1.191 18 F HN 0.234 nan 8.300 nan 0.000 0.588 19 L N 1.657 122.992 121.223 0.185 0.000 2.506 19 L HA 0.041 4.381 4.340 0.000 0.000 0.281 19 L C 0.603 177.523 176.870 0.084 0.000 1.228 19 L CA -0.142 54.754 54.840 0.094 0.000 0.850 19 L CB 0.256 42.359 42.059 0.074 0.000 1.110 19 L HN 0.753 nan 8.230 nan 0.000 0.496 20 S N 1.100 116.827 115.700 0.045 0.000 2.669 20 S HA 0.139 4.609 4.470 0.000 0.000 0.270 20 S C 0.637 175.250 174.600 0.021 0.000 1.225 20 S CA -0.569 57.651 58.200 0.032 0.000 0.991 20 S CB 1.342 64.552 63.200 0.018 0.000 0.987 20 S HN 0.649 nan 8.310 nan 0.000 0.552 21 N N 0.749 119.457 118.700 0.014 0.000 2.142 21 N HA -0.078 4.662 4.740 0.000 0.000 0.186 21 N C 1.583 177.093 175.510 0.000 0.000 1.023 21 N CA 2.103 55.158 53.050 0.008 0.000 0.852 21 N CB -0.825 37.666 38.487 0.005 0.000 0.998 21 N HN 0.748 nan 8.380 nan 0.000 0.424 22 T N 0.683 115.236 114.554 -0.002 0.000 2.555 22 T HA -0.195 4.155 4.350 0.000 0.000 0.264 22 T C 1.466 176.156 174.700 -0.018 0.000 1.083 22 T CA 1.793 63.888 62.100 -0.009 0.000 1.179 22 T CB -0.674 68.189 68.868 -0.009 0.000 0.863 22 T HN 0.387 nan 8.240 nan 0.000 0.412 23 E N 0.593 120.783 120.200 -0.017 0.000 2.169 23 E HA -0.183 4.167 4.350 0.000 0.000 0.202 23 E C 2.127 178.704 176.600 -0.039 0.000 1.016 23 E CA 0.982 57.365 56.400 -0.028 0.000 0.817 23 E CB -0.333 29.356 29.700 -0.018 0.000 0.736 23 E HN 0.168 nan 8.360 nan 0.000 0.462 24 L N 1.032 122.241 121.223 -0.022 0.000 2.027 24 L HA -0.206 4.134 4.340 0.000 0.000 0.206 24 L C 2.255 179.102 176.870 -0.038 0.000 1.074 24 L CA 1.779 56.604 54.840 -0.024 0.000 0.745 24 L CB -0.562 41.497 42.059 0.000 0.000 0.898 24 L HN 0.103 nan 8.230 nan 0.000 0.433 25 Q N -1.222 118.563 119.800 -0.026 0.000 2.197 25 Q HA -0.229 4.111 4.340 0.000 0.000 0.207 25 Q C 2.233 178.204 176.000 -0.049 0.000 0.984 25 Q CA 1.574 57.362 55.803 -0.025 0.000 0.869 25 Q CB -0.382 28.346 28.738 -0.015 0.000 0.906 25 Q HN 0.606 nan 8.270 nan 0.000 0.426 26 A N 0.403 123.185 122.820 -0.062 0.000 1.877 26 A HA -0.153 4.167 4.320 0.000 0.000 0.216 26 A C 2.351 179.847 177.584 -0.147 0.000 1.186 26 A CA 1.509 53.496 52.037 -0.084 0.000 0.620 26 A CB -0.729 18.226 19.000 -0.075 0.000 0.822 26 A HN 0.219 nan 8.150 nan 0.000 0.443 27 V N 0.699 120.493 119.914 -0.199 0.000 2.343 27 V HA -0.274 3.846 4.120 0.000 0.000 0.247 27 V C 2.346 178.152 176.094 -0.480 0.000 1.051 27 V CA 2.451 64.509 62.300 -0.403 0.000 1.036 27 V CB -0.976 30.597 31.823 -0.416 0.000 0.654 27 V HN 0.732 nan 8.190 nan 0.000 0.451 28 D N 0.940 121.212 120.400 -0.214 0.000 2.137 28 D HA -0.175 4.465 4.640 0.000 0.000 0.189 28 D C 2.219 178.505 176.300 -0.024 0.000 0.998 28 D CA 2.058 56.033 54.000 -0.042 0.000 0.839 28 D CB -0.728 40.083 40.800 0.018 0.000 0.962 28 D HN 0.315 nan 8.370 nan 0.000 0.446 29 G N 0.006 108.780 108.800 -0.044 0.000 2.469 29 G HA2 -0.382 3.578 3.960 0.000 0.000 0.219 29 G HA3 -0.382 3.578 3.960 0.000 0.000 0.219 29 G C 1.748 176.633 174.900 -0.025 0.000 1.150 29 G CA 1.457 46.544 45.100 -0.020 0.000 0.763 29 G HN 0.365 nan 8.290 nan 0.000 0.561 30 R N 0.442 120.878 120.500 -0.107 0.000 2.096 30 R HA -0.060 4.280 4.340 0.000 0.000 0.240 30 R C 2.246 178.557 176.300 0.019 0.000 1.139 30 R CA 1.845 57.879 56.100 -0.110 0.000 0.952 30 R CB -1.243 28.901 30.300 -0.260 0.000 0.854 30 R HN 0.438 nan 8.270 nan 0.000 0.436 31 F N 0.959 120.911 119.950 0.004 0.000 2.102 31 F HA -0.105 4.422 4.527 0.000 0.000 0.298 31 F C 2.301 178.104 175.800 0.006 0.000 1.105 31 F CA 1.075 59.078 58.000 0.004 0.000 1.239 31 F CB -0.151 38.850 39.000 0.003 0.000 0.991 31 F HN 0.065 nan 8.300 nan 0.000 0.474 32 K N -0.078 120.446 120.400 0.207 0.000 2.103 32 K HA -0.217 4.103 4.320 0.000 0.000 0.207 32 K C 2.027 178.677 176.600 0.083 0.000 1.048 32 K CA 1.221 57.578 56.287 0.115 0.000 0.930 32 K CB -0.249 32.297 32.500 0.077 0.000 0.716 32 K HN 0.026 nan 8.250 nan 0.000 0.444 33 R N 1.004 121.550 120.500 0.076 0.000 2.161 33 R HA 0.086 4.426 4.340 0.000 0.000 0.213 33 R C 1.898 178.241 176.300 0.072 0.000 1.055 33 R CA 1.132 57.267 56.100 0.057 0.000 0.996 33 R CB -0.529 29.794 30.300 0.038 0.000 0.901 33 R HN 0.171 nan 8.270 nan 0.000 0.456 34 A N 0.281 123.164 122.820 0.104 0.000 1.894 34 A HA -0.267 4.053 4.320 0.000 0.000 0.220 34 A C 2.163 179.791 177.584 0.074 0.000 1.237 34 A CA 2.409 54.511 52.037 0.108 0.000 0.660 34 A CB -1.275 17.823 19.000 0.163 0.000 0.835 34 A HN 0.139 nan 8.150 nan 0.000 0.461 35 V N -0.470 119.481 119.914 0.062 0.000 2.240 35 V HA -0.434 3.686 4.120 0.000 0.000 0.257 35 V C 3.005 179.121 176.094 0.037 0.000 1.067 35 V CA 3.106 65.429 62.300 0.039 0.000 1.067 35 V CB -1.601 30.241 31.823 0.032 0.000 0.683 35 V HN 0.786 nan 8.190 nan 0.000 0.461 36 A N -1.049 121.793 122.820 0.037 0.000 1.883 36 A HA -0.283 4.037 4.320 0.000 0.000 0.217 36 A C 2.537 180.145 177.584 0.039 0.000 1.186 36 A CA 2.743 54.800 52.037 0.033 0.000 0.624 36 A CB -0.988 18.029 19.000 0.029 0.000 0.822 36 A HN 0.588 nan 8.150 nan 0.000 0.444 37 S N -1.237 114.495 115.700 0.054 0.000 2.359 37 S HA -0.207 4.263 4.470 0.000 0.000 0.224 37 S C 2.145 176.777 174.600 0.053 0.000 1.035 37 S CA 1.932 60.174 58.200 0.070 0.000 1.018 37 S CB -0.426 62.834 63.200 0.099 0.000 0.876 37 S HN 0.402 nan 8.310 nan 0.000 0.448 38 M N 1.733 121.361 119.600 0.047 0.000 2.126 38 M HA -0.128 4.352 4.480 0.000 0.000 0.259 38 M C 2.380 178.699 176.300 0.031 0.000 1.073 38 M CA 2.330 57.653 55.300 0.038 0.000 1.103 38 M CB -1.901 30.719 32.600 0.034 0.000 1.284 38 M HN 0.686 nan 8.290 nan 0.000 0.420 39 E N 0.485 120.702 120.200 0.028 0.000 2.114 39 E HA -0.229 4.121 4.350 0.000 0.000 0.199 39 E C 1.860 178.474 176.600 0.024 0.000 1.008 39 E CA 1.892 58.306 56.400 0.024 0.000 0.810 39 E CB -0.408 29.305 29.700 0.022 0.000 0.739 39 E HN 0.417 nan 8.360 nan 0.000 0.456 40 A N 2.132 124.966 122.820 0.023 0.000 1.834 40 A HA -0.124 4.196 4.320 0.000 0.000 0.216 40 A C 2.701 180.293 177.584 0.015 0.000 1.203 40 A CA 2.696 54.740 52.037 0.012 0.000 0.621 40 A CB -1.450 17.557 19.000 0.010 0.000 0.841 40 A HN 0.539 nan 8.150 nan 0.000 0.446 41 A N -0.027 122.805 122.820 0.021 0.000 1.909 41 A HA -0.342 3.978 4.320 0.000 0.000 0.221 41 A C 2.221 179.821 177.584 0.026 0.000 1.223 41 A CA 2.414 54.464 52.037 0.021 0.000 0.658 41 A CB -0.766 18.252 19.000 0.030 0.000 0.831 41 A HN 0.650 nan 8.150 nan 0.000 0.462 42 R N -0.777 119.740 120.500 0.029 0.000 2.082 42 R HA -0.113 4.227 4.340 0.000 0.000 0.234 42 R C 2.555 178.874 176.300 0.032 0.000 1.136 42 R CA 1.415 57.533 56.100 0.031 0.000 0.935 42 R CB -0.808 29.508 30.300 0.028 0.000 0.842 42 R HN 0.535 nan 8.270 nan 0.000 0.430 43 A N 1.826 124.665 122.820 0.031 0.000 1.927 43 A HA -0.192 4.128 4.320 0.000 0.000 0.220 43 A C 2.207 179.819 177.584 0.046 0.000 1.185 43 A CA 1.502 53.562 52.037 0.038 0.000 0.639 43 A CB -0.516 18.507 19.000 0.039 0.000 0.820 43 A HN 0.124 nan 8.150 nan 0.000 0.451 44 L N -0.538 120.709 121.223 0.040 0.000 2.056 44 L HA -0.107 4.233 4.340 0.000 0.000 0.207 44 L C 2.704 179.600 176.870 0.043 0.000 1.078 44 L CA 2.369 57.239 54.840 0.050 0.000 0.749 44 L CB -2.225 39.855 42.059 0.033 0.000 0.901 44 L HN 0.403 nan 8.230 nan 0.000 0.433 45 T N 0.219 114.793 114.554 0.033 0.000 2.720 45 T HA -0.187 4.163 4.350 0.000 0.000 0.268 45 T C 1.592 176.314 174.700 0.037 0.000 1.037 45 T CA 1.707 63.826 62.100 0.032 0.000 1.144 45 T CB -0.354 68.536 68.868 0.035 0.000 0.864 45 T HN 0.341 nan 8.240 nan 0.000 0.444 46 N N 1.194 119.917 118.700 0.038 0.000 2.550 46 N HA 0.023 4.763 4.740 0.000 0.000 0.186 46 N C 0.559 176.094 175.510 0.042 0.000 1.110 46 N CA 0.418 53.490 53.050 0.037 0.000 0.912 46 N CB 0.123 38.631 38.487 0.034 0.000 0.968 46 N HN 0.209 nan 8.380 nan 0.000 0.448 47 N N -0.125 118.605 118.700 0.050 0.000 2.599 47 N HA 0.259 4.999 4.740 0.000 0.000 0.309 47 N C 0.132 175.680 175.510 0.064 0.000 1.743 47 N CA -0.048 53.038 53.050 0.060 0.000 0.918 47 N CB 0.881 39.413 38.487 0.075 0.000 1.339 47 N HN 0.109 nan 8.380 nan 0.000 0.493 48 A N 0.801 123.651 122.820 0.051 0.000 1.821 48 A HA -0.148 4.172 4.320 0.000 0.000 0.215 48 A C 1.983 179.593 177.584 0.044 0.000 1.214 48 A CA 1.175 53.240 52.037 0.047 0.000 0.608 48 A CB -0.250 18.773 19.000 0.038 0.000 0.862 48 A HN 0.202 nan 8.150 nan 0.000 0.448 49 Q N 0.736 120.557 119.800 0.035 0.000 2.045 49 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 49 Q C 2.434 178.450 176.000 0.027 0.000 0.991 49 Q CA 2.238 58.056 55.803 0.025 0.000 0.851 49 Q CB -1.294 27.457 28.738 0.022 0.000 0.911 49 Q HN 0.824 nan 8.270 nan 0.000 0.418 50 S N 0.026 115.753 115.700 0.045 0.000 2.440 50 S HA -0.127 4.343 4.470 0.000 0.000 0.240 50 S C 1.981 176.642 174.600 0.102 0.000 1.014 50 S CA 1.148 59.387 58.200 0.065 0.000 0.980 50 S CB -0.335 62.908 63.200 0.070 0.000 0.775 50 S HN 0.284 nan 8.310 nan 0.000 0.499 51 L N -0.240 121.040 121.223 0.095 0.000 2.349 51 L HA 0.297 4.638 4.340 0.000 0.000 0.200 51 L C 2.493 179.344 176.870 -0.032 0.000 1.064 51 L CA 0.299 55.223 54.840 0.139 0.000 0.821 51 L CB -0.379 41.780 42.059 0.167 0.000 1.027 51 L HN 0.219 nan 8.230 nan 0.000 0.476 52 I N 0.985 121.542 120.570 -0.022 0.000 2.039 52 I HA -0.364 3.806 4.170 0.000 0.000 0.233 52 I C 1.896 177.927 176.117 -0.143 0.000 1.040 52 I CA 2.076 63.336 61.300 -0.066 0.000 1.308 52 I CB -0.429 37.562 38.000 -0.015 0.000 1.035 52 I HN 0.294 nan 8.210 nan 0.000 0.392 53 D N 0.843 121.190 120.400 -0.088 0.000 2.228 53 D HA -0.145 4.495 4.640 0.000 0.000 0.203 53 D C 1.996 178.197 176.300 -0.165 0.000 0.988 53 D CA 1.280 55.229 54.000 -0.085 0.000 0.864 53 D CB -0.414 40.367 40.800 -0.032 0.000 0.928 53 D HN 0.499 nan 8.370 nan 0.000 0.469 54 G N 0.832 109.484 108.800 -0.246 0.000 2.505 54 G HA2 -0.151 3.809 3.960 0.000 0.000 0.214 54 G HA3 -0.151 3.809 3.960 0.000 0.000 0.214 54 G C 1.695 175.924 174.900 -1.119 0.000 1.237 54 G CA 0.851 45.672 45.100 -0.464 0.000 0.802 54 G HN 0.353 nan 8.290 nan 0.000 0.549 55 A N 1.002 122.909 122.820 -1.522 0.000 2.076 55 A HA 0.214 4.534 4.320 0.000 0.000 0.220 55 A C 2.718 179.967 177.584 -0.560 0.000 1.160 55 A CA 2.172 53.538 52.037 -1.117 0.000 0.653 55 A CB -0.701 17.971 19.000 -0.546 0.000 0.801 55 A HN 0.856 nan 8.150 nan 0.000 0.455 56 A N -0.602 121.956 122.820 -0.436 0.000 1.842 56 A HA -0.271 4.049 4.320 0.000 0.000 0.217 56 A C 2.125 179.540 177.584 -0.282 0.000 1.206 56 A CA 1.902 53.738 52.037 -0.335 0.000 0.630 56 A CB -0.654 18.278 19.000 -0.112 0.000 0.839 56 A HN 0.499 nan 8.150 nan 0.000 0.447 57 Q N -0.735 119.015 119.800 -0.084 0.000 2.061 57 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 57 Q C 2.457 178.412 176.000 -0.075 0.000 0.984 57 Q CA 1.755 57.577 55.803 0.031 0.000 0.846 57 Q CB -1.133 27.611 28.738 0.011 0.000 0.902 57 Q HN 0.687 nan 8.270 nan 0.000 0.421 58 A N 0.426 123.160 122.820 -0.143 0.000 1.985 58 A HA -0.213 4.107 4.320 0.000 0.000 0.223 58 A C 2.389 179.853 177.584 -0.201 0.000 1.189 58 A CA 2.223 54.195 52.037 -0.108 0.000 0.658 58 A CB -0.668 18.313 19.000 -0.032 0.000 0.820 58 A HN 0.250 nan 8.150 nan 0.000 0.464 59 V N -2.504 117.236 119.914 -0.291 0.000 2.685 59 V HA -0.093 4.027 4.120 0.000 0.000 0.244 59 V C 2.205 178.136 176.094 -0.271 0.000 1.054 59 V CA 1.178 63.283 62.300 -0.326 0.000 1.076 59 V CB -0.848 30.704 31.823 -0.452 0.000 0.725 59 V HN 0.599 nan 8.190 nan 0.000 0.467 60 Y N 1.074 121.254 120.300 -0.201 0.000 2.242 60 Y HA -0.141 4.409 4.550 0.000 0.000 0.291 60 Y C 2.641 178.454 175.900 -0.144 0.000 1.137 60 Y CA 1.051 59.041 58.100 -0.184 0.000 1.181 60 Y CB -0.551 37.809 38.460 -0.166 0.000 0.989 60 Y HN 0.317 nan 8.280 nan 0.000 0.527 61 Q N -0.013 119.797 119.800 0.017 0.000 1.994 61 Q HA -0.180 4.160 4.340 0.000 0.000 0.198 61 Q C 2.257 178.203 176.000 -0.090 0.000 0.976 61 Q CA 1.364 57.150 55.803 -0.027 0.000 0.828 61 Q CB -0.233 28.485 28.738 -0.032 0.000 0.894 61 Q HN 0.347 nan 8.270 nan 0.000 0.432 62 K N 0.211 120.467 120.400 -0.239 0.000 2.103 62 K HA -0.118 4.202 4.320 0.000 0.000 0.207 62 K C -0.177 176.209 176.600 -0.357 0.000 1.048 62 K CA 0.965 56.997 56.287 -0.426 0.000 0.930 62 K CB 0.154 32.172 32.500 -0.803 0.000 0.716 62 K HN 0.001 nan 8.250 nan 0.000 0.444 63 F N 1.339 121.326 119.950 0.062 0.000 2.389 63 F HA 0.293 4.820 4.527 0.000 0.000 0.327 63 F C -1.782 173.976 175.800 -0.070 0.000 1.204 63 F CA -2.963 55.113 58.000 0.127 0.000 1.209 63 F CB 1.231 40.281 39.000 0.084 0.000 1.460 63 F HN 0.001 nan 8.300 nan 0.000 0.537 64 P HA -0.288 nan 4.420 nan 0.000 0.216 64 P C 1.554 178.892 177.300 0.062 0.000 1.153 64 P CA 2.031 65.197 63.100 0.109 0.000 0.858 64 P CB -0.217 31.561 31.700 0.129 0.000 0.789 65 Y N 1.083 121.418 120.300 0.059 0.000 2.298 65 Y HA -0.141 4.409 4.550 0.000 0.000 0.287 65 Y C 2.015 177.861 175.900 -0.089 0.000 1.164 65 Y CA 1.425 59.507 58.100 -0.031 0.000 1.229 65 Y CB -2.852 35.585 38.460 -0.038 0.000 0.977 65 Y HN 0.007 nan 8.280 nan 0.000 0.538 66 T N -3.954 110.235 114.554 -0.608 0.000 3.155 66 T HA -0.021 4.329 4.350 0.000 0.000 0.264 66 T C 1.023 175.645 174.700 -0.130 0.000 1.160 66 T CA 1.113 63.013 62.100 -0.333 0.000 1.075 66 T CB -0.716 67.894 68.868 -0.429 0.000 0.921 66 T HN 0.491 nan 8.240 nan 0.000 0.533 67 T N 0.875 115.348 114.554 -0.135 0.000 2.971 67 T HA 0.124 4.474 4.350 0.000 0.000 0.252 67 T C 1.908 176.546 174.700 -0.103 0.000 1.022 67 T CA 0.679 62.697 62.100 -0.137 0.000 0.980 67 T CB 0.410 69.190 68.868 -0.147 0.000 1.044 67 T HN 0.704 nan 8.240 nan 0.000 0.501 68 T N -1.009 113.490 114.554 -0.090 0.000 3.057 68 T HA 0.370 4.720 4.350 0.000 0.000 0.254 68 T C 0.855 175.496 174.700 -0.098 0.000 0.965 68 T CA -0.368 61.689 62.100 -0.070 0.000 0.978 68 T CB -0.317 68.528 68.868 -0.039 0.000 1.169 68 T HN 0.071 nan 8.240 nan 0.000 0.489 69 M N 3.635 123.128 119.600 -0.178 0.000 2.802 69 M HA 0.076 4.556 4.480 0.000 0.000 0.335 69 M C 0.406 176.530 176.300 -0.294 0.000 1.744 69 M CA 0.263 55.385 55.300 -0.298 0.000 1.363 69 M CB 0.036 32.310 32.600 -0.543 0.000 1.965 69 M HN 0.364 nan 8.290 nan 0.000 0.460 70 Q N 2.581 122.339 119.800 -0.071 0.000 2.283 70 Q HA 0.221 4.561 4.340 0.000 0.000 0.301 70 Q C -0.212 175.915 176.000 0.212 0.000 1.063 70 Q CA 0.795 56.631 55.803 0.055 0.000 0.952 70 Q CB 0.574 29.340 28.738 0.046 0.000 1.166 70 Q HN 0.907 nan 8.270 nan 0.000 0.381 71 G N 2.079 111.083 108.800 0.341 0.000 2.380 71 G HA2 0.094 4.054 3.960 0.000 0.000 0.305 71 G HA3 0.094 4.054 3.960 0.000 0.000 0.305 71 G C 0.200 175.261 174.900 0.268 0.000 1.672 71 G CA -0.104 45.250 45.100 0.424 0.000 0.904 71 G HN 0.514 nan 8.290 nan 0.000 0.686 72 S N 0.708 116.494 115.700 0.143 0.000 2.372 72 S HA -0.210 4.260 4.470 0.000 0.000 0.227 72 S C 2.241 176.870 174.600 0.048 0.000 1.044 72 S CA 2.105 60.360 58.200 0.092 0.000 1.050 72 S CB -0.131 63.125 63.200 0.094 0.000 0.901 72 S HN 0.891 nan 8.310 nan 0.000 0.447 73 Q N 0.201 119.976 119.800 -0.041 0.000 2.344 73 Q HA 0.102 4.442 4.340 0.000 0.000 0.212 73 Q C -0.862 174.948 176.000 -0.318 0.000 0.943 73 Q CA 0.333 56.070 55.803 -0.110 0.000 0.955 73 Q CB -0.605 28.079 28.738 -0.089 0.000 1.000 73 Q HN 0.509 nan 8.270 nan 0.000 0.488 74 Y N -1.067 119.275 120.300 0.069 0.000 2.570 74 Y HA 0.584 5.134 4.550 0.000 0.000 0.345 74 Y C 0.637 176.496 175.900 -0.069 0.000 1.014 74 Y CA -1.048 57.029 58.100 -0.038 0.000 1.063 74 Y CB 1.644 40.116 38.460 0.019 0.000 1.272 74 Y HN -0.002 nan 8.280 nan 0.000 0.477 75 A N 0.104 122.974 122.820 0.083 0.000 2.327 75 A HA 0.120 4.440 4.320 0.000 0.000 0.228 75 A C 0.635 178.195 177.584 -0.040 0.000 1.275 75 A CA 0.294 52.345 52.037 0.022 0.000 0.875 75 A CB -1.060 18.015 19.000 0.125 0.000 0.925 75 A HN 0.558 nan 8.150 nan 0.000 0.493 76 S N 0.263 115.971 115.700 0.013 0.000 3.864 76 S HA 0.397 4.867 4.470 0.000 0.000 0.202 76 S C 0.099 174.690 174.600 -0.016 0.000 1.402 76 S CA 0.354 58.538 58.200 -0.026 0.000 1.072 76 S CB -0.880 62.314 63.200 -0.010 0.000 1.383 76 S HN 0.742 nan 8.310 nan 0.000 0.458 77 T N 0.929 115.460 114.554 -0.039 0.000 3.402 77 T HA 0.232 4.582 4.350 0.000 0.000 0.413 77 T C -2.825 171.850 174.700 -0.042 0.000 1.695 77 T CA -0.876 61.207 62.100 -0.028 0.000 1.127 77 T CB 1.143 70.011 68.868 0.002 0.000 1.562 77 T HN -0.006 nan 8.240 nan 0.000 0.470 78 P HA -0.085 nan 4.420 nan 0.000 0.225 78 P C 0.675 177.957 177.300 -0.030 0.000 1.141 78 P CA 1.182 64.256 63.100 -0.043 0.000 0.774 78 P CB 0.400 32.080 31.700 -0.034 0.000 0.760 79 E N 0.317 120.505 120.200 -0.020 0.000 2.034 79 E HA 0.048 4.398 4.350 0.000 0.000 0.192 79 E C 2.500 179.091 176.600 -0.014 0.000 0.963 79 E CA 1.383 57.775 56.400 -0.012 0.000 0.831 79 E CB -1.519 28.180 29.700 -0.000 0.000 0.801 79 E HN 0.122 nan 8.360 nan 0.000 0.463 80 G N 1.461 110.258 108.800 -0.005 0.000 2.507 80 G HA2 -0.346 3.614 3.960 0.000 0.000 0.221 80 G HA3 -0.346 3.614 3.960 0.000 0.000 0.221 80 G C 1.328 176.228 174.900 -0.001 0.000 1.119 80 G CA 1.363 46.461 45.100 -0.004 0.000 0.751 80 G HN 0.152 nan 8.290 nan 0.000 0.574 81 K N 0.624 121.015 120.400 -0.014 0.000 1.991 81 K HA -0.025 4.295 4.320 0.000 0.000 0.212 81 K C 2.998 179.612 176.600 0.025 0.000 1.049 81 K CA 1.261 57.542 56.287 -0.010 0.000 0.932 81 K CB -0.380 32.062 32.500 -0.097 0.000 0.717 81 K HN 0.254 nan 8.250 nan 0.000 0.441 82 A N 2.038 124.850 122.820 -0.012 0.000 1.940 82 A HA -0.204 4.116 4.320 0.000 0.000 0.219 82 A C 1.949 179.509 177.584 -0.041 0.000 1.176 82 A CA 1.570 53.595 52.037 -0.020 0.000 0.631 82 A CB -0.275 18.712 19.000 -0.023 0.000 0.814 82 A HN 0.147 nan 8.150 nan 0.000 0.446 83 K N -0.868 119.503 120.400 -0.049 0.000 2.001 83 K HA -0.121 4.199 4.320 0.000 0.000 0.208 83 K C 2.061 178.597 176.600 -0.107 0.000 1.048 83 K CA 1.291 57.525 56.287 -0.088 0.000 0.932 83 K CB -1.174 31.282 32.500 -0.074 0.000 0.715 83 K HN 0.509 nan 8.250 nan 0.000 0.437 84 C N 1.252 120.504 119.300 -0.080 0.000 2.422 84 C HA -0.007 4.453 4.460 0.000 0.000 0.286 84 C C 2.664 177.571 174.990 -0.139 0.000 1.412 84 C CA 0.726 59.660 59.018 -0.139 0.000 1.786 84 C CB -1.075 26.541 27.740 -0.206 0.000 1.835 84 C HN 0.498 nan 8.230 nan 0.000 0.533 85 A N -0.056 122.717 122.820 -0.078 0.000 1.911 85 A HA -0.020 4.300 4.320 0.000 0.000 0.212 85 A C 2.292 179.813 177.584 -0.105 0.000 1.189 85 A CA 1.099 53.096 52.037 -0.066 0.000 0.639 85 A CB -0.665 18.327 19.000 -0.013 0.000 0.839 85 A HN 0.645 nan 8.150 nan 0.000 0.449 86 R N 0.156 120.559 120.500 -0.161 0.000 2.080 86 R HA -0.212 4.128 4.340 0.000 0.000 0.236 86 R C 1.464 177.421 176.300 -0.571 0.000 1.137 86 R CA 2.259 58.174 56.100 -0.308 0.000 0.943 86 R CB -0.483 29.613 30.300 -0.340 0.000 0.846 86 R HN 0.432 nan 8.270 nan 0.000 0.431 87 D N 0.600 120.739 120.400 -0.435 0.000 2.087 87 D HA -0.210 4.430 4.640 0.000 0.000 0.192 87 D C 1.786 178.121 176.300 0.057 0.000 0.993 87 D CA 1.476 55.327 54.000 -0.248 0.000 0.828 87 D CB -0.412 40.407 40.800 0.032 0.000 0.968 87 D HN 0.241 nan 8.370 nan 0.000 0.448 88 I N 1.006 121.590 120.570 0.025 0.000 2.113 88 I HA -0.246 3.924 4.170 0.000 0.000 0.242 88 I C 2.189 178.392 176.117 0.144 0.000 1.064 88 I CA 2.250 63.580 61.300 0.050 0.000 1.320 88 I CB -0.824 37.131 38.000 -0.075 0.000 1.028 88 I HN 0.073 nan 8.210 nan 0.000 0.406 89 G N -0.791 108.072 108.800 0.106 0.000 2.476 89 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 89 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 89 G C 1.550 176.615 174.900 0.275 0.000 1.164 89 G CA 1.188 46.386 45.100 0.162 0.000 0.768 89 G HN 0.436 nan 8.290 nan 0.000 0.560 90 Y N 0.243 120.588 120.300 0.076 0.000 2.062 90 Y HA -0.217 4.333 4.550 0.000 0.000 0.276 90 Y C 2.680 178.580 175.900 0.001 0.000 1.189 90 Y CA 0.865 58.981 58.100 0.027 0.000 1.130 90 Y CB -1.321 37.158 38.460 0.032 0.000 0.959 90 Y HN 0.286 nan 8.280 nan 0.000 0.499 91 Y N -1.128 119.264 120.300 0.154 0.000 2.097 91 Y HA -0.252 4.298 4.550 0.000 0.000 0.282 91 Y C 2.500 178.413 175.900 0.021 0.000 1.152 91 Y CA 1.507 59.653 58.100 0.076 0.000 1.136 91 Y CB -1.125 37.389 38.460 0.090 0.000 0.975 91 Y HN 0.104 nan 8.280 nan 0.000 0.498 92 L N 0.595 121.933 121.223 0.192 0.000 1.989 92 L HA -0.226 4.114 4.340 0.000 0.000 0.211 92 L C 2.434 179.261 176.870 -0.072 0.000 1.071 92 L CA 1.910 56.795 54.840 0.076 0.000 0.749 92 L CB -0.732 41.373 42.059 0.077 0.000 0.890 92 L HN 0.130 nan 8.230 nan 0.000 0.431 93 R N -1.483 118.940 120.500 -0.129 0.000 2.303 93 R HA -0.154 4.186 4.340 0.000 0.000 0.225 93 R C 1.676 177.489 176.300 -0.811 0.000 1.114 93 R CA 1.155 57.014 56.100 -0.401 0.000 1.007 93 R CB 0.013 30.142 30.300 -0.285 0.000 0.861 93 R HN 0.387 nan 8.270 nan 0.000 0.471 94 M N -0.473 118.880 119.600 -0.411 0.000 2.545 94 M HA 0.015 4.495 4.480 0.000 0.000 0.264 94 M C 2.035 178.210 176.300 -0.207 0.000 1.155 94 M CA 0.623 55.732 55.300 -0.319 0.000 1.162 94 M CB -0.364 32.150 32.600 -0.143 0.000 1.330 94 M HN 0.202 nan 8.290 nan 0.000 0.479 95 I N 0.102 120.591 120.570 -0.135 0.000 2.315 95 I HA -0.148 4.022 4.170 0.000 0.000 0.248 95 I C 2.270 178.284 176.117 -0.171 0.000 1.117 95 I CA 2.031 63.272 61.300 -0.099 0.000 1.404 95 I CB -1.218 36.804 38.000 0.037 0.000 1.071 95 I HN 0.309 nan 8.210 nan 0.000 0.419 96 T N -0.970 113.488 114.554 -0.159 0.000 2.674 96 T HA -0.244 4.106 4.350 0.000 0.000 0.265 96 T C 1.963 176.656 174.700 -0.012 0.000 1.039 96 T CA 1.724 63.769 62.100 -0.092 0.000 1.150 96 T CB -1.212 67.606 68.868 -0.083 0.000 0.864 96 T HN 0.398 nan 8.240 nan 0.000 0.427 97 Y N 1.432 121.670 120.300 -0.103 0.000 2.102 97 Y HA -0.160 4.390 4.550 0.000 0.000 0.280 97 Y C 3.310 179.084 175.900 -0.211 0.000 1.178 97 Y CA -0.111 57.920 58.100 -0.116 0.000 1.146 97 Y CB -1.704 36.707 38.460 -0.081 0.000 0.968 97 Y HN 0.365 nan 8.280 nan 0.000 0.504 98 C N -0.212 118.977 119.300 -0.185 0.000 2.401 98 C HA -0.203 4.257 4.460 0.000 0.000 0.276 98 C C 2.948 177.604 174.990 -0.557 0.000 1.233 98 C CA 0.886 59.577 59.018 -0.545 0.000 1.753 98 C CB -1.522 25.557 27.740 -1.102 0.000 2.029 98 C HN 0.487 nan 8.230 nan 0.000 0.478 99 L N 0.098 121.086 121.223 -0.390 0.000 2.027 99 L HA -0.111 4.229 4.340 0.000 0.000 0.206 99 L C 2.550 179.407 176.870 -0.021 0.000 1.074 99 L CA 1.237 56.013 54.840 -0.107 0.000 0.745 99 L CB -0.764 41.284 42.059 -0.019 0.000 0.898 99 L HN 0.179 nan 8.230 nan 0.000 0.433 100 V N 0.068 119.975 119.914 -0.011 0.000 2.490 100 V HA -0.245 3.875 4.120 0.000 0.000 0.250 100 V C 2.549 178.646 176.094 0.005 0.000 1.061 100 V CA 1.747 64.058 62.300 0.019 0.000 1.064 100 V CB -0.850 30.998 31.823 0.042 0.000 0.670 100 V HN 0.481 nan 8.190 nan 0.000 0.461 101 A N -0.739 122.062 122.820 -0.031 0.000 2.081 101 A HA 0.392 4.712 4.320 0.000 0.000 0.214 101 A C 2.038 179.614 177.584 -0.014 0.000 1.158 101 A CA 1.120 53.133 52.037 -0.039 0.000 0.724 101 A CB -0.255 18.696 19.000 -0.082 0.000 0.826 101 A HN 1.230 nan 8.150 nan 0.000 0.463 102 G N -2.533 106.272 108.800 0.007 0.000 2.136 102 G HA2 0.254 4.214 3.960 0.000 0.000 0.242 102 G HA3 0.254 4.214 3.960 0.000 0.000 0.242 102 G C 0.643 175.599 174.900 0.092 0.000 0.989 102 G CA 0.416 45.554 45.100 0.064 0.000 0.682 102 G HN 1.893 nan 8.290 nan 0.000 0.522 103 G N -2.434 106.416 108.800 0.084 0.000 2.488 103 G HA2 0.686 4.646 3.960 0.000 0.000 0.301 103 G HA3 0.686 4.646 3.960 0.000 0.000 0.301 103 G C 0.627 175.555 174.900 0.048 0.000 1.339 103 G CA 0.935 46.106 45.100 0.118 0.000 0.803 103 G HN 1.217 nan 8.290 nan 0.000 0.482 104 T N -2.210 112.365 114.554 0.034 0.000 3.067 104 T HA 0.193 4.543 4.350 0.000 0.000 0.261 104 T C 2.494 177.151 174.700 -0.071 0.000 1.110 104 T CA 1.702 63.763 62.100 -0.064 0.000 1.113 104 T CB -0.173 68.472 68.868 -0.371 0.000 0.917 104 T HN 1.448 nan 8.240 nan 0.000 0.499 105 G N 3.171 111.922 108.800 -0.081 0.000 2.740 105 G HA2 -0.270 3.690 3.960 0.000 0.000 0.224 105 G HA3 -0.270 3.690 3.960 0.000 0.000 0.224 105 G C -0.559 174.237 174.900 -0.175 0.000 1.156 105 G CA 1.370 46.408 45.100 -0.103 0.000 0.766 105 G HN 0.487 nan 8.290 nan 0.000 0.623 106 P HA -0.006 nan 4.420 nan 0.000 0.218 106 P C 1.978 179.113 177.300 -0.275 0.000 1.149 106 P CA 1.103 63.983 63.100 -0.368 0.000 0.817 106 P CB -0.080 31.500 31.700 -0.200 0.000 0.785 107 M N -0.805 118.738 119.600 -0.095 0.000 2.236 107 M HA -0.100 4.380 4.480 0.000 0.000 0.266 107 M C 1.163 177.469 176.300 0.011 0.000 1.070 107 M CA 1.672 56.968 55.300 -0.007 0.000 1.137 107 M CB -0.275 32.370 32.600 0.076 0.000 1.378 107 M HN -0.197 nan 8.290 nan 0.000 0.426 108 D N 0.388 120.805 120.400 0.029 0.000 2.104 108 D HA -0.247 4.393 4.640 0.000 0.000 0.194 108 D C 1.655 177.954 176.300 -0.001 0.000 0.994 108 D CA 1.587 55.615 54.000 0.047 0.000 0.830 108 D CB -0.399 40.434 40.800 0.056 0.000 0.959 108 D HN 0.577 nan 8.370 nan 0.000 0.452 109 E N -1.147 119.004 120.200 -0.081 0.000 2.371 109 E HA -0.103 4.247 4.350 0.000 0.000 0.194 109 E C 1.185 177.872 176.600 0.145 0.000 1.012 109 E CA 0.350 56.724 56.400 -0.042 0.000 0.860 109 E CB 0.272 29.886 29.700 -0.142 0.000 0.811 109 E HN 0.237 nan 8.360 nan 0.000 0.502 110 Y N -0.727 119.565 120.300 -0.013 0.000 2.559 110 Y HA 0.157 4.707 4.550 0.000 0.000 0.279 110 Y C 1.745 177.613 175.900 -0.054 0.000 1.117 110 Y CA 0.123 58.204 58.100 -0.030 0.000 1.263 110 Y CB -0.110 38.337 38.460 -0.022 0.000 1.230 110 Y HN 0.050 nan 8.280 nan 0.000 0.528 111 L N -1.457 119.820 121.223 0.090 0.000 2.519 111 L HA 0.100 4.440 4.340 0.000 0.000 0.194 111 L C 1.796 178.639 176.870 -0.046 0.000 1.072 111 L CA 0.409 55.223 54.840 -0.043 0.000 0.845 111 L CB -0.220 41.716 42.059 -0.204 0.000 1.138 111 L HN -0.145 nan 8.230 nan 0.000 0.487 112 I N 1.924 122.477 120.570 -0.028 0.000 2.248 112 I HA -0.192 3.978 4.170 0.000 0.000 0.248 112 I C 1.514 177.632 176.117 0.002 0.000 1.107 112 I CA 1.009 62.300 61.300 -0.015 0.000 1.373 112 I CB -1.757 36.255 38.000 0.020 0.000 1.055 112 I HN 0.276 nan 8.210 nan 0.000 0.418 113 A N 0.872 123.705 122.820 0.022 0.000 2.515 113 A HA 0.394 4.714 4.320 0.000 0.000 0.263 113 A C 1.530 179.131 177.584 0.029 0.000 1.096 113 A CA 0.651 52.705 52.037 0.029 0.000 0.769 113 A CB -0.615 18.411 19.000 0.043 0.000 1.040 113 A HN 0.784 nan 8.150 nan 0.000 0.505 114 G N 1.668 110.483 108.800 0.025 0.000 2.155 114 G HA2 -0.255 3.705 3.960 0.000 0.000 0.257 114 G HA3 -0.255 3.705 3.960 0.000 0.000 0.257 114 G C 0.753 175.674 174.900 0.035 0.000 0.983 114 G CA 0.597 45.715 45.100 0.031 0.000 0.676 114 G HN 1.418 nan 8.290 nan 0.000 0.528 115 L N 0.986 122.221 121.223 0.020 0.000 2.137 115 L HA -0.058 4.282 4.340 0.000 0.000 0.213 115 L C 2.680 179.568 176.870 0.031 0.000 1.085 115 L CA 3.156 58.006 54.840 0.017 0.000 0.760 115 L CB -0.594 41.462 42.059 -0.005 0.000 0.893 115 L HN 0.339 nan 8.230 nan 0.000 0.434 116 S N -0.412 115.302 115.700 0.023 0.000 2.336 116 S HA -0.186 4.284 4.470 0.000 0.000 0.214 116 S C 1.672 176.289 174.600 0.027 0.000 1.032 116 S CA 1.374 59.586 58.200 0.019 0.000 1.001 116 S CB -0.427 62.777 63.200 0.006 0.000 0.953 116 S HN 0.506 nan 8.310 nan 0.000 0.430 117 E N 1.418 121.632 120.200 0.024 0.000 2.114 117 E HA -0.157 4.193 4.350 0.000 0.000 0.199 117 E C 1.933 178.562 176.600 0.048 0.000 1.008 117 E CA 1.064 57.474 56.400 0.016 0.000 0.810 117 E CB -0.484 29.225 29.700 0.015 0.000 0.739 117 E HN 0.370 nan 8.360 nan 0.000 0.456 118 I N 1.016 121.655 120.570 0.116 0.000 2.142 118 I HA -0.232 3.938 4.170 0.000 0.000 0.240 118 I C 1.745 178.036 176.117 0.290 0.000 1.078 118 I CA 1.425 62.883 61.300 0.262 0.000 1.343 118 I CB -1.478 36.649 38.000 0.212 0.000 1.046 118 I HN 0.190 nan 8.210 nan 0.000 0.405 119 N N 0.296 119.094 118.700 0.163 0.000 2.084 119 N HA -0.177 4.563 4.740 0.000 0.000 0.190 119 N C 2.027 177.590 175.510 0.088 0.000 1.030 119 N CA 1.471 54.609 53.050 0.147 0.000 0.849 119 N CB -0.050 38.492 38.487 0.090 0.000 1.012 119 N HN 0.285 nan 8.380 nan 0.000 0.423 120 S N 0.612 116.333 115.700 0.035 0.000 2.462 120 S HA -0.192 4.278 4.470 0.000 0.000 0.219 120 S C 1.881 176.450 174.600 -0.052 0.000 1.048 120 S CA 2.087 60.274 58.200 -0.021 0.000 1.119 120 S CB -0.873 62.308 63.200 -0.032 0.000 1.100 120 S HN 0.262 nan 8.310 nan 0.000 0.411 121 T N 1.207 115.690 114.554 -0.119 0.000 2.701 121 T HA -0.198 4.152 4.350 0.000 0.000 0.265 121 T C 1.229 175.668 174.700 -0.435 0.000 1.032 121 T CA 2.211 64.122 62.100 -0.315 0.000 1.158 121 T CB -0.627 67.951 68.868 -0.485 0.000 0.854 121 T HN 0.498 nan 8.240 nan 0.000 0.463 122 F N 0.641 120.599 119.950 0.012 0.000 2.727 122 F HA 0.290 4.817 4.527 0.000 0.000 0.302 122 F C 0.689 176.495 175.800 0.009 0.000 1.097 122 F CA -0.631 57.383 58.000 0.022 0.000 1.330 122 F CB -0.185 38.844 39.000 0.049 0.000 1.084 122 F HN 0.037 nan 8.300 nan 0.000 0.578 123 D N 1.661 122.112 120.400 0.084 0.000 3.908 123 D HA -0.200 4.440 4.640 0.000 0.000 0.237 123 D C -1.248 175.046 176.300 -0.011 0.000 1.091 123 D CA 0.536 54.528 54.000 -0.013 0.000 1.147 123 D CB -0.813 39.967 40.800 -0.035 0.000 0.857 123 D HN 0.262 nan 8.370 nan 0.000 0.410 124 L N 2.071 123.261 121.223 -0.055 0.000 2.441 124 L HA 0.373 4.713 4.340 0.000 0.000 0.270 124 L C 0.303 176.946 176.870 -0.379 0.000 0.973 124 L CA -1.084 53.733 54.840 -0.039 0.000 0.842 124 L CB 1.966 44.269 42.059 0.407 0.000 1.239 124 L HN 0.222 nan 8.230 nan 0.000 0.406 125 S N 3.577 118.453 115.700 -1.373 0.000 2.465 125 S HA 0.216 4.686 4.470 0.000 0.000 0.280 125 S C -1.463 172.934 174.600 -0.339 0.000 1.232 125 S CA -0.986 56.573 58.200 -1.069 0.000 1.066 125 S CB 0.857 62.940 63.200 -1.862 0.000 0.929 125 S HN 0.393 nan 8.310 nan 0.000 0.494 126 P HA -0.152 nan 4.420 nan 0.000 0.217 126 P C 1.630 179.037 177.300 0.178 0.000 1.148 126 P CA 1.419 64.624 63.100 0.176 0.000 0.828 126 P CB -0.043 31.698 31.700 0.068 0.000 0.783 127 S N -2.555 113.155 115.700 0.017 0.000 2.399 127 S HA -0.184 4.286 4.470 0.000 0.000 0.231 127 S C 1.754 176.487 174.600 0.222 0.000 1.022 127 S CA 0.598 58.851 58.200 0.089 0.000 0.983 127 S CB -1.577 61.617 63.200 -0.010 0.000 0.803 127 S HN 0.103 nan 8.310 nan 0.000 0.480 128 W N 1.666 122.869 121.300 -0.160 0.000 2.305 128 W HA -0.096 4.564 4.660 0.000 0.000 0.308 128 W C 2.063 178.345 176.519 -0.395 0.000 1.226 128 W CA 0.749 57.912 57.345 -0.303 0.000 1.253 128 W CB -1.409 27.667 29.460 -0.640 0.000 1.146 128 W HN 0.436 nan 8.180 nan 0.000 0.507 129 Y N -0.875 119.520 120.300 0.157 0.000 2.230 129 Y HA 0.006 4.556 4.550 0.000 0.000 0.294 129 Y C 2.472 178.351 175.900 -0.035 0.000 1.120 129 Y CA 0.889 58.939 58.100 -0.084 0.000 1.129 129 Y CB -1.360 36.946 38.460 -0.256 0.000 1.040 129 Y HN -0.264 nan 8.280 nan 0.000 0.519 130 I N 0.405 121.092 120.570 0.196 0.000 2.479 130 I HA -0.288 3.882 4.170 0.000 0.000 0.258 130 I C 2.178 178.376 176.117 0.134 0.000 1.165 130 I CA 1.571 62.961 61.300 0.151 0.000 1.422 130 I CB -0.258 37.829 38.000 0.146 0.000 1.087 130 I HN 0.260 nan 8.210 nan 0.000 0.441 131 E N 1.592 121.881 120.200 0.148 0.000 2.021 131 E HA -0.097 4.253 4.350 0.000 0.000 0.189 131 E C 2.234 178.874 176.600 0.067 0.000 0.980 131 E CA 1.564 58.032 56.400 0.114 0.000 0.803 131 E CB -0.249 29.541 29.700 0.149 0.000 0.766 131 E HN 0.334 nan 8.360 nan 0.000 0.449 132 A N 0.751 123.577 122.820 0.012 0.000 1.978 132 A HA -0.144 4.176 4.320 0.000 0.000 0.220 132 A C 2.347 179.980 177.584 0.082 0.000 1.170 132 A CA 1.404 53.430 52.037 -0.018 0.000 0.636 132 A CB -0.796 18.122 19.000 -0.136 0.000 0.810 132 A HN 0.346 nan 8.150 nan 0.000 0.448 133 L N -0.783 120.488 121.223 0.080 0.000 1.994 133 L HA -0.243 4.097 4.340 0.000 0.000 0.208 133 L C 2.621 179.581 176.870 0.149 0.000 1.071 133 L CA 1.969 56.884 54.840 0.125 0.000 0.745 133 L CB -0.472 41.663 42.059 0.126 0.000 0.892 133 L HN 0.359 nan 8.230 nan 0.000 0.431 134 K N -0.909 119.565 120.400 0.124 0.000 2.059 134 K HA -0.308 4.012 4.320 0.000 0.000 0.212 134 K C 2.058 178.712 176.600 0.090 0.000 1.050 134 K CA 2.265 58.610 56.287 0.097 0.000 0.927 134 K CB -0.586 31.959 32.500 0.076 0.000 0.714 134 K HN 0.178 nan 8.250 nan 0.000 0.447 135 Y N 1.752 122.052 120.300 0.001 0.000 2.014 135 Y HA -0.302 4.248 4.550 0.000 0.000 0.272 135 Y C 1.909 177.808 175.900 -0.002 0.000 1.164 135 Y CA 1.864 59.955 58.100 -0.015 0.000 1.114 135 Y CB -0.415 38.027 38.460 -0.030 0.000 0.961 135 Y HN -0.020 nan 8.280 nan 0.000 0.489 136 I N 0.381 121.170 120.570 0.364 0.000 2.226 136 I HA -0.325 3.845 4.170 0.000 0.000 0.245 136 I C 2.486 178.696 176.117 0.155 0.000 1.100 136 I CA 1.885 63.352 61.300 0.279 0.000 1.374 136 I CB -0.626 37.553 38.000 0.297 0.000 1.057 136 I HN 0.196 nan 8.210 nan 0.000 0.413 137 K N 1.541 122.036 120.400 0.158 0.000 2.242 137 K HA -0.210 4.110 4.320 0.000 0.000 0.206 137 K C 1.413 177.985 176.600 -0.046 0.000 1.045 137 K CA 1.803 58.190 56.287 0.167 0.000 0.930 137 K CB -0.025 32.547 32.500 0.120 0.000 0.726 137 K HN 0.409 nan 8.250 nan 0.000 0.462 138 A N -0.603 122.087 122.820 -0.217 0.000 2.603 138 A HA 0.243 4.563 4.320 0.000 0.000 0.277 138 A C 0.282 177.606 177.584 -0.434 0.000 1.158 138 A CA -0.519 51.306 52.037 -0.354 0.000 0.962 138 A CB 0.220 19.095 19.000 -0.207 0.000 1.189 138 A HN 0.377 nan 8.150 nan 0.000 0.552 139 N N -0.139 118.300 118.700 -0.434 0.000 2.171 139 N HA 0.092 4.832 4.740 0.000 0.000 0.212 139 N C -0.003 175.410 175.510 -0.161 0.000 1.184 139 N CA -0.140 52.711 53.050 -0.332 0.000 0.888 139 N CB 0.440 38.646 38.487 -0.468 0.000 1.038 139 N HN 0.761 nan 8.380 nan 0.000 0.517 144 L N 1.242 122.725 121.223 0.432 0.000 2.344 144 L HA 0.861 5.201 4.340 0.000 0.000 0.272 144 L C 0.944 177.922 176.870 0.179 0.000 1.035 144 L CA -0.598 54.401 54.840 0.266 0.000 0.807 144 L CB 2.181 44.313 42.059 0.123 0.000 1.237 144 L HN 0.411 nan 8.230 nan 0.000 0.442 145 T N -1.824 112.789 114.554 0.097 0.000 2.626 145 T HA 0.745 5.095 4.350 0.000 0.000 0.279 145 T C 0.431 175.159 174.700 0.046 0.000 0.983 145 T CA -0.022 62.118 62.100 0.068 0.000 1.059 145 T CB 1.286 70.182 68.868 0.047 0.000 1.396 145 T HN 0.964 nan 8.240 nan 0.000 0.519 146 G N 0.670 109.491 108.800 0.035 0.000 2.614 146 G HA2 -0.258 3.702 3.960 0.000 0.000 0.303 146 G HA3 -0.258 3.702 3.960 0.000 0.000 0.303 146 G C 0.598 175.512 174.900 0.023 0.000 1.270 146 G CA 0.852 45.968 45.100 0.025 0.000 0.988 146 G HN 0.844 nan 8.290 nan 0.000 0.551 147 Q N 0.177 119.988 119.800 0.018 0.000 2.408 147 Q HA 0.372 4.712 4.340 0.000 0.000 0.205 147 Q C 2.844 178.851 176.000 0.011 0.000 0.919 147 Q CA 1.472 57.283 55.803 0.013 0.000 0.932 147 Q CB 0.038 28.783 28.738 0.012 0.000 1.058 147 Q HN 0.818 nan 8.270 nan 0.000 0.517 148 A N 0.937 123.765 122.820 0.012 0.000 1.898 148 A HA -0.017 4.303 4.320 0.000 0.000 0.216 148 A C 2.252 179.819 177.584 -0.029 0.000 1.181 148 A CA 1.615 53.654 52.037 0.002 0.000 0.620 148 A CB -0.476 18.528 19.000 0.006 0.000 0.819 148 A HN 0.313 nan 8.150 nan 0.000 0.442 149 A N -0.251 122.560 122.820 -0.014 0.000 1.933 149 A HA 0.204 4.524 4.320 0.000 0.000 0.218 149 A C 1.437 179.014 177.584 -0.011 0.000 1.175 149 A CA 1.158 53.182 52.037 -0.022 0.000 0.628 149 A CB -1.043 18.026 19.000 0.114 0.000 0.814 149 A HN 0.338 nan 8.150 nan 0.000 0.444 162 A N 2.243 125.077 122.820 0.023 0.000 1.865 162 A HA -0.147 4.173 4.320 0.000 0.000 0.217 162 A C 1.683 179.298 177.584 0.051 0.000 1.191 162 A CA 1.769 53.826 52.037 0.034 0.000 0.623 162 A CB -0.740 18.147 19.000 -0.189 0.000 0.826 162 A HN 0.201 nan 8.150 nan 0.000 0.444 163 N N 0.095 118.803 118.700 0.014 0.000 2.609 163 N HA -0.004 4.736 4.740 0.000 0.000 0.190 163 N C 1.520 177.058 175.510 0.047 0.000 1.157 163 N CA 0.894 53.992 53.050 0.080 0.000 0.918 163 N CB -0.099 38.455 38.487 0.113 0.000 0.978 163 N HN 0.562 nan 8.380 nan 0.000 0.448 164 A N 0.160 122.967 122.820 -0.021 0.000 1.862 164 A HA -0.006 4.314 4.320 0.000 0.000 0.211 164 A C 1.587 179.119 177.584 -0.086 0.000 1.220 164 A CA 0.523 52.485 52.037 -0.126 0.000 0.616 164 A CB -0.691 18.116 19.000 -0.322 0.000 0.878 164 A HN 0.154 nan 8.150 nan 0.000 0.453 165 Y N 0.308 120.645 120.300 0.062 0.000 2.333 165 Y HA -0.134 4.416 4.550 0.000 0.000 0.290 165 Y C 2.253 178.256 175.900 0.172 0.000 1.144 165 Y CA 0.485 58.648 58.100 0.105 0.000 1.228 165 Y CB -0.313 38.180 38.460 0.055 0.000 0.985 165 Y HN 0.171 nan 8.280 nan 0.000 0.542 166 I N 0.324 121.051 120.570 0.261 0.000 2.099 166 I HA -0.321 3.849 4.170 0.000 0.000 0.239 166 I C 1.855 178.092 176.117 0.200 0.000 1.066 166 I CA 1.758 63.189 61.300 0.220 0.000 1.324 166 I CB -1.067 37.040 38.000 0.178 0.000 1.037 166 I HN 0.257 nan 8.210 nan 0.000 0.401 167 D N -0.189 120.308 120.400 0.163 0.000 2.104 167 D HA -0.263 4.377 4.640 0.000 0.000 0.194 167 D C 2.088 178.485 176.300 0.162 0.000 0.994 167 D CA 1.271 55.353 54.000 0.136 0.000 0.830 167 D CB -0.708 40.153 40.800 0.101 0.000 0.959 167 D HN 0.329 nan 8.370 nan 0.000 0.452 168 Y N 1.918 122.261 120.300 0.072 0.000 2.102 168 Y HA -0.325 4.225 4.550 0.000 0.000 0.280 168 Y C 2.346 178.308 175.900 0.102 0.000 1.178 168 Y CA 1.855 60.002 58.100 0.079 0.000 1.146 168 Y CB -0.586 37.937 38.460 0.104 0.000 0.968 168 Y HN -0.022 nan 8.280 nan 0.000 0.504 169 A N 0.376 123.290 122.820 0.158 0.000 1.858 169 A HA -0.170 4.150 4.320 0.000 0.000 0.216 169 A C 2.246 179.873 177.584 0.072 0.000 1.190 169 A CA 1.910 54.011 52.037 0.107 0.000 0.617 169 A CB -1.001 18.147 19.000 0.246 0.000 0.827 169 A HN 0.477 nan 8.150 nan 0.000 0.443 170 I N 0.697 121.328 120.570 0.102 0.000 2.118 170 I HA -0.290 3.880 4.170 0.000 0.000 0.241 170 I C 2.400 178.537 176.117 0.033 0.000 1.070 170 I CA 1.879 63.231 61.300 0.086 0.000 1.327 170 I CB -1.748 36.306 38.000 0.090 0.000 1.034 170 I HN 0.453 nan 8.210 nan 0.000 0.405 171 N N 1.697 120.394 118.700 -0.004 0.000 2.023 171 N HA -0.226 4.514 4.740 0.000 0.000 0.200 171 N C 1.736 177.197 175.510 -0.082 0.000 1.048 171 N CA 2.555 55.577 53.050 -0.047 0.000 0.872 171 N CB -0.236 38.199 38.487 -0.088 0.000 1.070 171 N HN 0.367 nan 8.380 nan 0.000 0.441 172 A N 0.492 123.208 122.820 -0.173 0.000 2.186 172 A HA -0.048 4.272 4.320 0.000 0.000 0.219 172 A C 2.402 179.958 177.584 -0.048 0.000 1.159 172 A CA 0.690 52.637 52.037 -0.150 0.000 0.680 172 A CB -0.481 18.373 19.000 -0.244 0.000 0.787 172 A HN 0.443 nan 8.150 nan 0.000 0.467 173 L N -1.316 119.906 121.223 -0.001 0.000 2.446 173 L HA 0.083 4.423 4.340 0.000 0.000 0.219 173 L C 1.409 178.300 176.870 0.036 0.000 1.116 173 L CA 0.348 55.216 54.840 0.048 0.000 0.844 173 L CB 0.130 42.252 42.059 0.105 0.000 0.970 173 L HN 0.453 nan 8.230 nan 0.000 0.457 174 S N 0.000 115.710 115.700 0.016 0.000 2.498 174 S HA 0.000 4.470 4.470 0.000 0.000 0.327 174 S CA 0.000 58.208 58.200 0.012 0.000 1.107 174 S CB 0.000 63.212 63.200 0.019 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517