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 1j7y_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLSPADKTNV KAAWGKVGAH AGEYGAEAYE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGQGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 L N 2.632 123.868 121.223 0.022 0.000 2.265 2 L HA 0.503 4.851 4.340 0.013 0.000 0.288 2 L C 1.001 177.885 176.870 0.022 0.000 1.058 2 L CA -0.286 54.576 54.840 0.036 0.000 0.809 2 L CB 1.594 43.693 42.059 0.067 0.000 1.179 2 L HN 0.989 nan 8.230 nan 0.000 0.429 3 S N 3.152 118.861 115.700 0.016 0.000 2.634 3 S HA 0.356 4.834 4.470 0.013 0.000 0.261 3 S C -1.896 172.708 174.600 0.007 0.000 1.271 3 S CA -1.091 57.113 58.200 0.008 0.000 0.985 3 S CB 0.916 64.118 63.200 0.003 0.000 0.968 3 S HN 0.397 nan 8.310 nan 0.000 0.568 4 P HA 0.063 nan 4.420 nan 0.000 0.217 4 P C 1.456 178.754 177.300 -0.004 0.000 1.150 4 P CA 1.633 64.733 63.100 -0.000 0.000 0.832 4 P CB -0.263 31.437 31.700 -0.001 0.000 0.787 5 A N -0.094 122.723 122.820 -0.004 0.000 1.930 5 A HA -0.189 4.139 4.320 0.013 0.000 0.217 5 A C 1.991 179.570 177.584 -0.009 0.000 1.175 5 A CA 1.773 53.805 52.037 -0.008 0.000 0.627 5 A CB -1.307 17.688 19.000 -0.008 0.000 0.815 5 A HN 0.072 nan 8.150 nan 0.000 0.443 6 D N 0.102 120.500 120.400 -0.004 0.000 2.097 6 D HA -0.135 4.513 4.640 0.013 0.000 0.195 6 D C 1.907 178.196 176.300 -0.019 0.000 0.989 6 D CA 1.461 55.461 54.000 -0.001 0.000 0.827 6 D CB -0.260 40.553 40.800 0.022 0.000 0.966 6 D HN 0.506 nan 8.370 nan 0.000 0.456 7 K N 0.147 120.537 120.400 -0.017 0.000 2.057 7 K HA -0.074 4.254 4.320 0.013 0.000 0.207 7 K C 2.222 178.791 176.600 -0.052 0.000 1.049 7 K CA 1.208 57.471 56.287 -0.041 0.000 0.931 7 K CB -0.247 32.242 32.500 -0.018 0.000 0.714 7 K HN 0.030 nan 8.250 nan 0.000 0.440 8 T N 1.553 116.089 114.554 -0.030 0.000 2.720 8 T HA -0.113 4.245 4.350 0.013 0.000 0.268 8 T C 1.584 176.270 174.700 -0.024 0.000 1.037 8 T CA 1.435 63.521 62.100 -0.024 0.000 1.144 8 T CB -0.277 68.583 68.868 -0.013 0.000 0.864 8 T HN 0.200 nan 8.240 nan 0.000 0.444 9 N N 0.902 119.588 118.700 -0.024 0.000 2.084 9 N HA -0.065 4.683 4.740 0.013 0.000 0.190 9 N C 1.981 177.477 175.510 -0.023 0.000 1.030 9 N CA 0.801 53.841 53.050 -0.017 0.000 0.849 9 N CB -0.833 37.645 38.487 -0.016 0.000 1.012 9 N HN 0.209 nan 8.380 nan 0.000 0.423 10 V N 1.555 121.421 119.914 -0.079 0.000 2.343 10 V HA -0.191 3.937 4.120 0.013 0.000 0.247 10 V C 2.134 178.168 176.094 -0.100 0.000 1.051 10 V CA 1.484 63.685 62.300 -0.166 0.000 1.036 10 V CB -0.375 31.180 31.823 -0.448 0.000 0.654 10 V HN 0.314 nan 8.190 nan 0.000 0.451 11 K N 0.262 120.613 120.400 -0.082 0.000 2.097 11 K HA -0.093 4.235 4.320 0.013 0.000 0.206 11 K C 2.315 178.938 176.600 0.039 0.000 1.049 11 K CA 1.411 57.689 56.287 -0.016 0.000 0.933 11 K CB -0.390 32.094 32.500 -0.027 0.000 0.717 11 K HN 0.476 nan 8.250 nan 0.000 0.442 12 A N 1.525 124.360 122.820 0.025 0.000 1.873 12 A HA -0.095 4.233 4.320 0.013 0.000 0.215 12 A C 2.376 179.999 177.584 0.064 0.000 1.186 12 A CA 1.832 53.891 52.037 0.036 0.000 0.616 12 A CB -0.688 18.326 19.000 0.024 0.000 0.823 12 A HN 0.321 nan 8.150 nan 0.000 0.442 13 A N -1.777 121.096 122.820 0.089 0.000 1.898 13 A HA -0.146 4.182 4.320 0.013 0.000 0.216 13 A C 2.151 179.844 177.584 0.181 0.000 1.181 13 A CA 1.214 53.333 52.037 0.136 0.000 0.620 13 A CB -0.851 18.249 19.000 0.167 0.000 0.819 13 A HN 0.814 nan 8.150 nan 0.000 0.442 14 W N 0.744 122.041 121.300 -0.006 0.000 2.402 14 W HA -0.107 4.561 4.660 0.014 0.000 0.286 14 W C 2.084 178.610 176.519 0.011 0.000 1.221 14 W CA 1.191 58.540 57.345 0.007 0.000 1.257 14 W CB -0.227 29.204 29.460 -0.048 0.000 1.120 14 W HN 0.417 nan 8.180 nan 0.000 0.551 15 G N 0.878 109.728 108.800 0.085 0.000 2.440 15 G HA2 -0.331 3.637 3.960 0.013 0.000 0.218 15 G HA3 -0.331 3.637 3.960 0.013 0.000 0.218 15 G C 1.439 176.309 174.900 -0.050 0.000 1.154 15 G CA 1.230 46.333 45.100 0.005 0.000 0.767 15 G HN 0.105 nan 8.290 nan 0.000 0.552 16 K N 0.042 120.430 120.400 -0.021 0.000 2.097 16 K HA 0.025 4.353 4.320 0.013 0.000 0.206 16 K C 2.598 179.167 176.600 -0.051 0.000 1.049 16 K CA 0.627 56.907 56.287 -0.012 0.000 0.933 16 K CB -0.535 31.985 32.500 0.034 0.000 0.717 16 K HN 0.189 nan 8.250 nan 0.000 0.442 17 V N -0.063 119.756 119.914 -0.159 0.000 2.332 17 V HA -0.199 3.929 4.120 0.013 0.000 0.248 17 V C 1.776 177.666 176.094 -0.339 0.000 1.055 17 V CA 1.703 63.821 62.300 -0.303 0.000 1.038 17 V CB -1.346 30.050 31.823 -0.711 0.000 0.651 17 V HN 0.663 nan 8.190 nan 0.000 0.450 18 G N 0.288 108.880 108.800 -0.347 0.000 2.685 18 G HA2 -0.401 3.567 3.960 0.013 0.000 0.329 18 G HA3 -0.401 3.567 3.960 0.013 0.000 0.329 18 G C 1.202 175.918 174.900 -0.307 0.000 1.271 18 G CA 1.056 46.002 45.100 -0.256 0.000 1.003 18 G HN 1.155 nan 8.290 nan 0.000 0.549 19 A N -1.220 121.413 122.820 -0.312 0.000 2.121 19 A HA 0.100 4.428 4.320 0.013 0.000 0.218 19 A C 1.796 179.081 177.584 -0.497 0.000 1.154 19 A CA 1.956 53.775 52.037 -0.364 0.000 0.679 19 A CB -0.484 18.289 19.000 -0.378 0.000 0.795 19 A HN 0.728 nan 8.150 nan 0.000 0.458 20 H N -0.765 118.021 119.070 -0.473 0.000 2.539 20 H HA 0.253 4.817 4.556 0.013 0.000 0.267 20 H C 2.271 177.087 175.328 -0.853 0.000 0.982 20 H CA 0.584 56.199 56.048 -0.722 0.000 1.146 20 H CB -0.141 28.898 29.762 -1.206 0.000 1.382 20 H HN 0.560 nan 8.280 nan 0.000 0.577 21 A N 1.228 123.725 122.820 -0.537 0.000 1.884 21 A HA -0.203 4.125 4.320 0.013 0.000 0.219 21 A C 2.798 180.299 177.584 -0.137 0.000 1.197 21 A CA 1.918 53.709 52.037 -0.411 0.000 0.637 21 A CB -1.249 17.587 19.000 -0.274 0.000 0.827 21 A HN 0.468 nan 8.150 nan 0.000 0.450 22 G N -0.729 108.018 108.800 -0.089 0.000 2.446 22 G HA2 -0.301 3.667 3.960 0.013 0.000 0.217 22 G HA3 -0.301 3.667 3.960 0.013 0.000 0.217 22 G C 1.498 176.404 174.900 0.009 0.000 1.168 22 G CA 1.233 46.333 45.100 -0.001 0.000 0.771 22 G HN 0.734 nan 8.290 nan 0.000 0.551 23 E N -0.660 119.506 120.200 -0.056 0.000 2.085 23 E HA -0.193 4.165 4.350 0.013 0.000 0.194 23 E C 2.161 178.854 176.600 0.155 0.000 0.994 23 E CA 0.976 57.387 56.400 0.019 0.000 0.801 23 E CB -0.240 29.451 29.700 -0.014 0.000 0.743 23 E HN 0.488 nan 8.360 nan 0.000 0.453 24 Y N 0.191 120.456 120.300 -0.059 0.000 2.242 24 Y HA 0.041 4.599 4.550 0.013 0.000 0.291 24 Y C 2.527 178.466 175.900 0.065 0.000 1.137 24 Y CA 0.946 59.011 58.100 -0.058 0.000 1.181 24 Y CB -1.232 37.157 38.460 -0.118 0.000 0.989 24 Y HN 0.182 nan 8.280 nan 0.000 0.527 25 G N -0.204 108.762 108.800 0.277 0.000 2.418 25 G HA2 -0.209 3.759 3.960 0.013 0.000 0.217 25 G HA3 -0.209 3.759 3.960 0.013 0.000 0.217 25 G C 1.983 177.049 174.900 0.277 0.000 1.158 25 G CA 1.247 46.522 45.100 0.291 0.000 0.771 25 G HN 0.444 nan 8.290 nan 0.000 0.545 26 A N 0.752 123.688 122.820 0.193 0.000 1.902 26 A HA -0.062 4.266 4.320 0.013 0.000 0.217 26 A C 2.172 179.845 177.584 0.149 0.000 1.181 26 A CA 2.071 54.198 52.037 0.151 0.000 0.623 26 A CB -0.503 18.543 19.000 0.077 0.000 0.818 26 A HN 0.499 nan 8.150 nan 0.000 0.443 27 E N -0.151 120.134 120.200 0.142 0.000 2.110 27 E HA -0.098 4.260 4.350 0.013 0.000 0.193 27 E C 2.083 178.719 176.600 0.059 0.000 0.988 27 E CA 0.982 57.450 56.400 0.115 0.000 0.804 27 E CB -0.261 29.521 29.700 0.136 0.000 0.745 27 E HN 0.530 nan 8.360 nan 0.000 0.458 28 A N 0.170 123.024 122.820 0.058 0.000 1.902 28 A HA -0.181 4.147 4.320 0.013 0.000 0.217 28 A C 1.898 179.380 177.584 -0.170 0.000 1.181 28 A CA 1.382 53.391 52.037 -0.047 0.000 0.623 28 A CB -0.935 18.043 19.000 -0.037 0.000 0.818 28 A HN 0.437 nan 8.150 nan 0.000 0.443 29 Y N -0.285 119.900 120.300 -0.192 0.000 2.181 29 Y HA -0.181 4.376 4.550 0.012 0.000 0.288 29 Y C 2.506 178.041 175.900 -0.607 0.000 1.146 29 Y CA 1.840 59.635 58.100 -0.508 0.000 1.164 29 Y CB -0.207 37.956 38.460 -0.494 0.000 0.982 29 Y HN 0.537 nan 8.280 nan 0.000 0.515 30 E N 0.323 120.491 120.200 -0.054 0.000 2.085 30 E HA -0.253 4.105 4.350 0.013 0.000 0.194 30 E C 2.231 178.850 176.600 0.032 0.000 0.994 30 E CA 1.343 57.792 56.400 0.083 0.000 0.801 30 E CB -0.046 29.745 29.700 0.152 0.000 0.743 30 E HN 0.394 nan 8.360 nan 0.000 0.453 31 R N -0.062 120.423 120.500 -0.026 0.000 2.081 31 R HA -0.134 4.214 4.340 0.013 0.000 0.235 31 R C 2.565 178.841 176.300 -0.040 0.000 1.131 31 R CA 1.806 57.885 56.100 -0.035 0.000 0.960 31 R CB -0.340 29.928 30.300 -0.054 0.000 0.856 31 R HN 0.351 nan 8.270 nan 0.000 0.436 32 M N -0.010 119.532 119.600 -0.097 0.000 2.132 32 M HA -0.151 4.337 4.480 0.013 0.000 0.263 32 M C 1.358 177.720 176.300 0.104 0.000 1.065 32 M CA 1.723 57.031 55.300 0.014 0.000 1.122 32 M CB -0.006 32.471 32.600 -0.205 0.000 1.365 32 M HN 0.015 nan 8.290 nan 0.000 0.411 33 F N 0.712 120.725 119.950 0.105 0.000 2.171 33 F HA -0.173 4.361 4.527 0.012 0.000 0.300 33 F C 2.099 177.933 175.800 0.056 0.000 1.090 33 F CA 1.205 59.264 58.000 0.098 0.000 1.293 33 F CB -1.151 37.895 39.000 0.077 0.000 1.013 33 F HN 0.161 nan 8.300 nan 0.000 0.486 34 L N -1.497 119.837 121.223 0.185 0.000 2.095 34 L HA -0.140 4.208 4.340 0.013 0.000 0.204 34 L C 2.447 179.284 176.870 -0.054 0.000 1.080 34 L CA 1.131 56.012 54.840 0.067 0.000 0.759 34 L CB -0.740 41.338 42.059 0.033 0.000 0.914 34 L HN 0.009 nan 8.230 nan 0.000 0.439 35 S N -0.812 114.774 115.700 -0.189 0.000 2.406 35 S HA 0.021 4.499 4.470 0.013 0.000 0.228 35 S C 0.259 174.392 174.600 -0.777 0.000 1.020 35 S CA 0.856 58.718 58.200 -0.562 0.000 0.965 35 S CB 0.040 62.708 63.200 -0.888 0.000 0.798 35 S HN 0.166 nan 8.310 nan 0.000 0.488 36 F N 0.590 120.595 119.950 0.091 0.000 2.564 36 F HA 0.407 4.942 4.527 0.013 0.000 0.361 36 F C -2.358 173.529 175.800 0.144 0.000 1.161 36 F CA -2.511 55.548 58.000 0.098 0.000 1.198 36 F CB 1.105 40.155 39.000 0.083 0.000 1.424 36 F HN -0.060 nan 8.300 nan 0.000 0.517 37 P HA -0.139 nan 4.420 nan 0.000 0.222 37 P C 1.766 179.185 177.300 0.198 0.000 1.147 37 P CA 1.460 64.674 63.100 0.189 0.000 0.790 37 P CB -0.050 31.716 31.700 0.110 0.000 0.780 38 T N -3.843 110.834 114.554 0.206 0.000 2.929 38 T HA -0.151 4.207 4.350 0.013 0.000 0.271 38 T C 1.673 176.518 174.700 0.241 0.000 1.085 38 T CA 1.817 64.021 62.100 0.173 0.000 1.125 38 T CB -1.738 67.224 68.868 0.156 0.000 0.874 38 T HN 0.224 nan 8.240 nan 0.000 0.494 39 T N -0.049 114.723 114.554 0.364 0.000 3.007 39 T HA 0.059 4.417 4.350 0.013 0.000 0.270 39 T C 1.761 176.836 174.700 0.625 0.000 1.107 39 T CA 0.583 63.001 62.100 0.529 0.000 1.118 39 T CB -0.462 68.700 68.868 0.490 0.000 0.889 39 T HN 0.441 nan 8.240 nan 0.000 0.506 40 K N 1.330 121.965 120.400 0.391 0.000 2.362 40 K HA -0.044 4.284 4.320 0.013 0.000 0.200 40 K C 2.546 179.207 176.600 0.101 0.000 1.046 40 K CA 1.430 57.794 56.287 0.129 0.000 0.952 40 K CB -0.391 32.091 32.500 -0.031 0.000 0.753 40 K HN 0.690 nan 8.250 nan 0.000 0.466 41 T N -1.727 112.849 114.554 0.036 0.000 2.929 41 T HA -0.163 4.195 4.350 0.013 0.000 0.271 41 T C 1.502 176.019 174.700 -0.305 0.000 1.085 41 T CA 0.936 62.932 62.100 -0.173 0.000 1.125 41 T CB -0.325 68.353 68.868 -0.316 0.000 0.874 41 T HN 0.192 nan 8.240 nan 0.000 0.494 42 Y N 0.046 120.376 120.300 0.049 0.000 2.511 42 Y HA 0.408 4.964 4.550 0.010 0.000 0.279 42 Y C 0.508 176.125 175.900 -0.471 0.000 1.157 42 Y CA -0.705 57.279 58.100 -0.192 0.000 1.300 42 Y CB 0.001 38.322 38.460 -0.232 0.000 1.052 42 Y HN 0.249 nan 8.280 nan 0.000 0.529 43 F N 0.321 120.284 119.950 0.023 0.000 2.623 43 F HA 0.335 4.872 4.527 0.016 0.000 0.361 43 F C -1.821 173.927 175.800 -0.087 0.000 1.469 43 F CA -1.990 55.901 58.000 -0.183 0.000 1.126 43 F CB 0.695 39.376 39.000 -0.533 0.000 1.221 43 F HN -0.123 nan 8.300 nan 0.000 0.536 44 P HA -0.163 nan 4.420 nan 0.000 0.229 44 P C 1.045 178.465 177.300 0.200 0.000 1.160 44 P CA 1.419 64.598 63.100 0.131 0.000 0.777 44 P CB -0.117 31.626 31.700 0.070 0.000 0.814 45 H N -2.874 116.254 119.070 0.097 0.000 2.539 45 H HA 0.225 4.789 4.556 0.014 0.000 0.269 45 H C -0.109 175.433 175.328 0.356 0.000 0.980 45 H CA -0.566 55.586 56.048 0.173 0.000 1.152 45 H CB -0.651 29.200 29.762 0.147 0.000 1.407 45 H HN -0.009 nan 8.280 nan 0.000 0.564 46 F N 1.721 121.534 119.950 -0.229 0.000 2.470 46 F HA 0.252 4.789 4.527 0.017 0.000 0.329 46 F C 0.331 176.068 175.800 -0.104 0.000 1.072 46 F CA -2.043 55.842 58.000 -0.192 0.000 0.989 46 F CB 1.484 40.369 39.000 -0.192 0.000 1.193 46 F HN -0.033 nan 8.300 nan 0.000 0.481 47 D N 2.411 122.834 120.400 0.038 0.000 2.339 47 D HA 0.176 4.824 4.640 0.013 0.000 0.256 47 D C 0.293 176.602 176.300 0.015 0.000 1.214 47 D CA 0.295 54.297 54.000 0.002 0.000 0.877 47 D CB 0.535 41.307 40.800 -0.046 0.000 1.111 47 D HN 0.488 nan 8.370 nan 0.000 0.478 48 L N 2.695 123.921 121.223 0.005 0.000 2.700 48 L HA 0.101 4.449 4.340 0.013 0.000 0.234 48 L C 0.935 177.830 176.870 0.042 0.000 1.156 48 L CA -0.315 54.518 54.840 -0.011 0.000 0.946 48 L CB -0.232 41.720 42.059 -0.179 0.000 1.216 48 L HN 0.319 nan 8.230 nan 0.000 0.493 49 S N -1.665 114.057 115.700 0.036 0.000 2.573 49 S HA -0.024 4.454 4.470 0.013 0.000 0.277 49 S C 0.112 174.769 174.600 0.094 0.000 1.346 49 S CA -0.463 57.778 58.200 0.068 0.000 1.034 49 S CB 0.372 63.601 63.200 0.049 0.000 0.879 49 S HN 0.343 nan 8.310 nan 0.000 0.528 50 H N 0.957 120.054 119.070 0.044 0.000 3.094 50 H HA 0.364 4.928 4.556 0.013 0.000 0.320 50 H C 1.594 176.942 175.328 0.034 0.000 1.000 50 H CA 1.637 57.714 56.048 0.048 0.000 1.413 50 H CB -0.305 29.480 29.762 0.039 0.000 1.405 50 H HN 1.186 nan 8.280 nan 0.000 0.586 51 G N 3.007 111.454 108.800 -0.588 0.000 2.199 51 G HA2 -0.337 3.631 3.960 0.013 0.000 0.254 51 G HA3 -0.337 3.631 3.960 0.013 0.000 0.254 51 G C 0.478 175.273 174.900 -0.176 0.000 0.982 51 G CA 0.483 45.337 45.100 -0.412 0.000 0.632 51 G HN 1.154 nan 8.290 nan 0.000 0.529 52 S N 0.434 116.063 115.700 -0.118 0.000 2.558 52 S HA 0.526 5.004 4.470 0.013 0.000 0.291 52 S C 1.858 176.387 174.600 -0.118 0.000 1.306 52 S CA 0.693 58.835 58.200 -0.097 0.000 1.056 52 S CB 1.419 64.573 63.200 -0.076 0.000 0.836 52 S HN 1.823 nan 8.310 nan 0.000 0.504 53 A N 3.457 126.200 122.820 -0.127 0.000 1.933 53 A HA -0.102 4.226 4.320 0.013 0.000 0.218 53 A C 2.306 179.773 177.584 -0.195 0.000 1.175 53 A CA 1.701 53.658 52.037 -0.132 0.000 0.628 53 A CB -0.887 18.043 19.000 -0.117 0.000 0.814 53 A HN 0.958 nan 8.150 nan 0.000 0.444 54 Q N -0.679 118.930 119.800 -0.318 0.000 2.119 54 Q HA -0.090 4.258 4.340 0.013 0.000 0.201 54 Q C 2.075 177.828 176.000 -0.412 0.000 0.972 54 Q CA 1.599 57.038 55.803 -0.607 0.000 0.847 54 Q CB -0.221 27.763 28.738 -1.257 0.000 0.903 54 Q HN 0.501 nan 8.270 nan 0.000 0.433 55 V N 0.989 120.792 119.914 -0.185 0.000 2.453 55 V HA -0.226 3.902 4.120 0.013 0.000 0.247 55 V C 1.898 177.975 176.094 -0.030 0.000 1.048 55 V CA 1.606 63.908 62.300 0.005 0.000 1.049 55 V CB -0.356 31.521 31.823 0.090 0.000 0.672 55 V HN 0.284 nan 8.190 nan 0.000 0.457 56 K N 0.502 120.868 120.400 -0.057 0.000 2.057 56 K HA -0.112 4.216 4.320 0.013 0.000 0.207 56 K C 2.266 178.850 176.600 -0.027 0.000 1.049 56 K CA 1.521 57.786 56.287 -0.036 0.000 0.931 56 K CB -0.632 31.838 32.500 -0.051 0.000 0.714 56 K HN 0.545 nan 8.250 nan 0.000 0.440 57 G N 1.189 109.957 108.800 -0.053 0.000 2.418 57 G HA2 -0.312 3.656 3.960 0.013 0.000 0.217 57 G HA3 -0.312 3.656 3.960 0.013 0.000 0.217 57 G C 1.520 176.431 174.900 0.017 0.000 1.158 57 G CA 0.745 45.829 45.100 -0.026 0.000 0.771 57 G HN 0.223 nan 8.290 nan 0.000 0.545 58 Q N 0.807 120.617 119.800 0.018 0.000 2.084 58 Q HA 0.053 4.401 4.340 0.013 0.000 0.202 58 Q C 2.551 178.532 176.000 -0.031 0.000 0.978 58 Q CA 2.146 57.952 55.803 0.006 0.000 0.844 58 Q CB -1.041 27.640 28.738 -0.096 0.000 0.898 58 Q HN 0.295 nan 8.270 nan 0.000 0.426 59 G N 0.481 109.272 108.800 -0.016 0.000 2.446 59 G HA2 -0.339 3.629 3.960 0.013 0.000 0.217 59 G HA3 -0.339 3.629 3.960 0.013 0.000 0.217 59 G C 1.463 176.443 174.900 0.133 0.000 1.168 59 G CA 1.050 46.216 45.100 0.110 0.000 0.771 59 G HN 0.442 nan 8.290 nan 0.000 0.551 60 K N 0.399 120.849 120.400 0.083 0.000 2.097 60 K HA -0.008 4.320 4.320 0.013 0.000 0.205 60 K C 2.472 179.139 176.600 0.112 0.000 1.050 60 K CA 1.154 57.491 56.287 0.083 0.000 0.938 60 K CB -0.119 32.407 32.500 0.042 0.000 0.718 60 K HN 0.199 nan 8.250 nan 0.000 0.442 61 K N 0.004 120.470 120.400 0.110 0.000 2.097 61 K HA -0.075 4.253 4.320 0.013 0.000 0.205 61 K C 1.954 178.653 176.600 0.166 0.000 1.050 61 K CA 1.219 57.583 56.287 0.127 0.000 0.938 61 K CB 0.072 32.645 32.500 0.123 0.000 0.718 61 K HN -0.003 nan 8.250 nan 0.000 0.442 62 V N 1.296 121.328 119.914 0.196 0.000 2.379 62 V HA -0.209 3.919 4.120 0.013 0.000 0.245 62 V C 2.326 178.567 176.094 0.244 0.000 1.044 62 V CA 1.921 64.365 62.300 0.241 0.000 1.036 62 V CB -0.518 31.513 31.823 0.346 0.000 0.664 62 V HN 0.322 nan 8.190 nan 0.000 0.453 63 A N 0.063 123.054 122.820 0.284 0.000 1.877 63 A HA -0.251 4.077 4.320 0.013 0.000 0.216 63 A C 1.966 179.770 177.584 0.366 0.000 1.186 63 A CA 2.081 54.361 52.037 0.407 0.000 0.620 63 A CB -0.672 18.535 19.000 0.345 0.000 0.822 63 A HN 0.519 nan 8.150 nan 0.000 0.443 64 D N 0.085 120.630 120.400 0.242 0.000 2.149 64 D HA -0.057 4.591 4.640 0.013 0.000 0.198 64 D C 2.175 178.584 176.300 0.182 0.000 0.990 64 D CA 1.530 55.651 54.000 0.201 0.000 0.839 64 D CB -0.391 40.493 40.800 0.141 0.000 0.948 64 D HN 0.433 nan 8.370 nan 0.000 0.460 65 A N 0.315 123.229 122.820 0.158 0.000 1.930 65 A HA -0.099 4.229 4.320 0.013 0.000 0.217 65 A C 2.318 179.954 177.584 0.087 0.000 1.175 65 A CA 0.832 52.940 52.037 0.118 0.000 0.627 65 A CB -0.677 18.391 19.000 0.113 0.000 0.815 65 A HN 0.217 nan 8.150 nan 0.000 0.443 66 L N -0.840 120.422 121.223 0.064 0.000 2.093 66 L HA -0.142 4.206 4.340 0.013 0.000 0.208 66 L C 2.765 179.559 176.870 -0.126 0.000 1.085 66 L CA 1.641 56.419 54.840 -0.103 0.000 0.755 66 L CB -0.909 40.926 42.059 -0.374 0.000 0.904 66 L HN 0.328 nan 8.230 nan 0.000 0.435 67 T N -0.490 114.145 114.554 0.134 0.000 2.684 67 T HA -0.207 4.151 4.350 0.013 0.000 0.267 67 T C 1.710 176.512 174.700 0.171 0.000 1.036 67 T CA 1.810 64.080 62.100 0.282 0.000 1.148 67 T CB -0.359 68.769 68.868 0.433 0.000 0.863 67 T HN 0.293 nan 8.240 nan 0.000 0.436 68 N N 1.658 120.464 118.700 0.178 0.000 2.069 68 N HA -0.104 4.644 4.740 0.013 0.000 0.191 68 N C 1.933 177.595 175.510 0.254 0.000 1.031 68 N CA 1.897 55.084 53.050 0.229 0.000 0.852 68 N CB -0.613 37.978 38.487 0.173 0.000 1.018 68 N HN 0.367 nan 8.380 nan 0.000 0.423 69 A N 0.019 122.938 122.820 0.165 0.000 1.902 69 A HA -0.078 4.250 4.320 0.013 0.000 0.217 69 A C 2.513 180.226 177.584 0.216 0.000 1.181 69 A CA 1.802 53.949 52.037 0.183 0.000 0.623 69 A CB -0.944 18.133 19.000 0.127 0.000 0.818 69 A HN 0.196 nan 8.150 nan 0.000 0.443 70 V N -0.205 119.778 119.914 0.115 0.000 2.343 70 V HA -0.234 3.894 4.120 0.013 0.000 0.247 70 V C 3.004 179.078 176.094 -0.034 0.000 1.051 70 V CA 1.875 64.136 62.300 -0.065 0.000 1.036 70 V CB -1.170 30.524 31.823 -0.215 0.000 0.654 70 V HN 0.612 nan 8.190 nan 0.000 0.451 71 A N -1.409 121.397 122.820 -0.024 0.000 2.015 71 A HA -0.162 4.166 4.320 0.013 0.000 0.219 71 A C 1.597 178.923 177.584 -0.429 0.000 1.163 71 A CA 1.279 53.198 52.037 -0.196 0.000 0.646 71 A CB -0.429 18.450 19.000 -0.203 0.000 0.806 71 A HN 0.720 nan 8.150 nan 0.000 0.448 72 H N -1.484 117.613 119.070 0.045 0.000 2.505 72 H HA 0.212 4.776 4.556 0.013 0.000 0.260 72 H C 1.174 176.531 175.328 0.049 0.000 1.168 72 H CA 0.012 56.084 56.048 0.040 0.000 0.945 72 H CB 0.258 30.043 29.762 0.037 0.000 1.800 72 H HN 0.207 nan 8.280 nan 0.000 0.586 73 V N 0.790 120.763 119.914 0.099 0.000 2.568 73 V HA -0.215 3.913 4.120 0.013 0.000 0.253 73 V C 1.207 177.355 176.094 0.090 0.000 1.072 73 V CA 1.992 64.361 62.300 0.114 0.000 1.084 73 V CB 0.065 31.932 31.823 0.072 0.000 0.676 73 V HN 0.402 nan 8.190 nan 0.000 0.469 74 D N -0.620 119.823 120.400 0.070 0.000 2.355 74 D HA 0.040 4.688 4.640 0.013 0.000 0.218 74 D C 0.603 176.938 176.300 0.058 0.000 1.004 74 D CA 0.625 54.657 54.000 0.054 0.000 0.880 74 D CB 0.206 41.031 40.800 0.041 0.000 0.911 74 D HN 0.460 nan 8.370 nan 0.000 0.528 75 D N -0.160 120.289 120.400 0.081 0.000 2.945 75 D HA 0.164 4.812 4.640 0.013 0.000 0.340 75 D C 1.185 177.519 176.300 0.056 0.000 1.240 75 D CA -0.132 53.904 54.000 0.061 0.000 0.749 75 D CB 0.085 40.920 40.800 0.060 0.000 1.217 75 D HN -0.147 nan 8.370 nan 0.000 0.514 76 M N 0.002 119.630 119.600 0.046 0.000 2.132 76 M HA -0.003 4.485 4.480 0.013 0.000 0.263 76 M C -0.825 175.468 176.300 -0.011 0.000 1.065 76 M CA 1.400 56.715 55.300 0.025 0.000 1.122 76 M CB -0.966 31.639 32.600 0.008 0.000 1.365 76 M HN 0.090 nan 8.290 nan 0.000 0.411 77 P HA -0.136 nan 4.420 nan 0.000 0.216 77 P C 0.851 178.138 177.300 -0.022 0.000 1.153 77 P CA 1.385 64.469 63.100 -0.027 0.000 0.858 77 P CB -0.128 31.558 31.700 -0.024 0.000 0.789 78 N N -0.902 117.787 118.700 -0.018 0.000 2.106 78 N HA -0.078 4.670 4.740 0.013 0.000 0.188 78 N C 1.698 177.179 175.510 -0.048 0.000 1.029 78 N CA 1.439 54.473 53.050 -0.028 0.000 0.848 78 N CB -0.992 37.479 38.487 -0.028 0.000 1.007 78 N HN -0.048 nan 8.380 nan 0.000 0.423 79 A N 0.136 122.917 122.820 -0.065 0.000 1.933 79 A HA -0.032 4.296 4.320 0.013 0.000 0.218 79 A C 1.824 179.381 177.584 -0.045 0.000 1.175 79 A CA 1.010 52.985 52.037 -0.103 0.000 0.628 79 A CB -0.498 18.448 19.000 -0.090 0.000 0.814 79 A HN 0.309 nan 8.150 nan 0.000 0.444 80 L N -0.663 120.546 121.223 -0.024 0.000 2.653 80 L HA 0.093 4.441 4.340 0.013 0.000 0.231 80 L C 2.266 179.136 176.870 -0.000 0.000 1.153 80 L CA 0.351 55.185 54.840 -0.010 0.000 0.933 80 L CB 0.014 42.052 42.059 -0.034 0.000 1.175 80 L HN 0.419 nan 8.230 nan 0.000 0.473 81 S N 0.948 116.646 115.700 -0.004 0.000 2.365 81 S HA -0.264 4.214 4.470 0.013 0.000 0.225 81 S C 2.222 176.839 174.600 0.029 0.000 1.039 81 S CA 1.812 60.016 58.200 0.007 0.000 1.033 81 S CB 0.077 63.279 63.200 0.003 0.000 0.887 81 S HN 0.536 nan 8.310 nan 0.000 0.447 82 A N 0.919 123.759 122.820 0.034 0.000 1.933 82 A HA 0.049 4.377 4.320 0.013 0.000 0.218 82 A C 2.190 179.822 177.584 0.080 0.000 1.175 82 A CA 1.372 53.440 52.037 0.052 0.000 0.628 82 A CB -0.652 18.375 19.000 0.046 0.000 0.814 82 A HN 0.584 nan 8.150 nan 0.000 0.444 83 L N 0.264 121.546 121.223 0.099 0.000 2.240 83 L HA -0.110 4.238 4.340 0.013 0.000 0.211 83 L C 2.898 179.906 176.870 0.230 0.000 1.106 83 L CA 1.251 56.208 54.840 0.195 0.000 0.793 83 L CB -0.311 41.852 42.059 0.175 0.000 0.927 83 L HN 0.596 nan 8.230 nan 0.000 0.446 84 S N -1.340 114.414 115.700 0.091 0.000 2.406 84 S HA -0.145 4.333 4.470 0.013 0.000 0.228 84 S C 1.505 176.108 174.600 0.005 0.000 1.020 84 S CA 0.886 59.115 58.200 0.048 0.000 0.965 84 S CB -0.270 62.923 63.200 -0.012 0.000 0.798 84 S HN 0.314 nan 8.310 nan 0.000 0.488 85 D N 1.691 122.096 120.400 0.007 0.000 2.097 85 D HA -0.013 4.635 4.640 0.013 0.000 0.195 85 D C 1.887 178.144 176.300 -0.071 0.000 0.989 85 D CA 0.907 54.886 54.000 -0.035 0.000 0.827 85 D CB -0.559 40.305 40.800 0.106 0.000 0.966 85 D HN 0.353 nan 8.370 nan 0.000 0.456 86 L N 0.311 121.550 121.223 0.026 0.000 2.017 86 L HA -0.187 4.161 4.340 0.013 0.000 0.208 86 L C 1.996 178.799 176.870 -0.112 0.000 1.073 86 L CA 1.962 56.787 54.840 -0.025 0.000 0.745 86 L CB -0.543 41.504 42.059 -0.019 0.000 0.894 86 L HN 0.060 nan 8.230 nan 0.000 0.432 87 H N -0.821 118.238 119.070 -0.019 0.000 2.389 87 H HA 0.071 4.634 4.556 0.012 0.000 0.299 87 H C 2.157 177.323 175.328 -0.270 0.000 1.081 87 H CA 1.387 57.453 56.048 0.029 0.000 1.345 87 H CB -0.330 29.599 29.762 0.278 0.000 1.393 87 H HN 0.503 nan 8.280 nan 0.000 0.520 88 A N 0.297 122.912 122.820 -0.342 0.000 1.898 88 A HA -0.160 4.168 4.320 0.013 0.000 0.216 88 A C 1.482 178.679 177.584 -0.646 0.000 1.181 88 A CA 1.636 53.155 52.037 -0.863 0.000 0.620 88 A CB -0.207 18.363 19.000 -0.717 0.000 0.819 88 A HN 0.444 nan 8.150 nan 0.000 0.442 89 H N -1.097 117.858 119.070 -0.191 0.000 2.582 89 H HA 0.217 4.780 4.556 0.011 0.000 0.269 89 H C 1.471 176.725 175.328 -0.123 0.000 0.962 89 H CA 1.161 57.126 56.048 -0.139 0.000 1.230 89 H CB 0.280 29.993 29.762 -0.081 0.000 1.445 89 H HN 0.545 nan 8.280 nan 0.000 0.528 90 K N -0.211 120.167 120.400 -0.037 0.000 2.363 90 K HA 0.223 4.551 4.320 0.013 0.000 0.215 90 K C 2.077 178.621 176.600 -0.094 0.000 1.179 90 K CA -0.052 56.203 56.287 -0.054 0.000 0.856 90 K CB 0.426 32.897 32.500 -0.048 0.000 1.371 90 K HN -0.069 nan 8.250 nan 0.000 0.455 91 L N 1.228 122.366 121.223 -0.141 0.000 2.017 91 L HA -0.033 4.315 4.340 0.013 0.000 0.208 91 L C 0.408 177.248 176.870 -0.050 0.000 1.073 91 L CA 0.911 55.670 54.840 -0.135 0.000 0.745 91 L CB -0.428 41.476 42.059 -0.258 0.000 0.894 91 L HN 0.269 nan 8.230 nan 0.000 0.432 92 R N -0.478 119.973 120.500 -0.082 0.000 3.333 92 R HA -0.138 4.210 4.340 0.013 0.000 0.256 92 R C -0.617 175.783 176.300 0.167 0.000 1.010 92 R CA -0.212 55.846 56.100 -0.069 0.000 0.680 92 R CB -2.044 28.208 30.300 -0.081 0.000 1.102 92 R HN 0.087 nan 8.270 nan 0.000 0.440 93 V N 1.258 121.289 119.914 0.195 0.000 2.572 93 V HA -0.020 4.108 4.120 0.013 0.000 0.291 93 V C 1.254 177.485 176.094 0.229 0.000 1.039 93 V CA -0.025 62.215 62.300 -0.100 0.000 1.055 93 V CB 1.136 32.766 31.823 -0.322 0.000 0.969 93 V HN 0.240 nan 8.190 nan 0.000 0.482 94 D N 6.539 127.051 120.400 0.186 0.000 2.488 94 D HA 0.015 4.663 4.640 0.013 0.000 0.238 94 D C -1.552 174.855 176.300 0.179 0.000 1.138 94 D CA -1.081 53.063 54.000 0.241 0.000 0.873 94 D CB 1.795 42.737 40.800 0.237 0.000 1.183 94 D HN 0.271 nan 8.370 nan 0.000 0.458 95 P HA -0.160 nan 4.420 nan 0.000 0.217 95 P C 1.526 178.908 177.300 0.136 0.000 1.148 95 P CA 0.561 63.682 63.100 0.035 0.000 0.828 95 P CB 0.272 31.856 31.700 -0.193 0.000 0.783 96 V N -0.438 119.516 119.914 0.066 0.000 2.568 96 V HA -0.271 3.857 4.120 0.013 0.000 0.253 96 V C 1.677 177.769 176.094 -0.004 0.000 1.072 96 V CA 2.115 64.429 62.300 0.023 0.000 1.084 96 V CB -1.512 30.320 31.823 0.014 0.000 0.676 96 V HN 0.205 nan 8.190 nan 0.000 0.469 97 N N -0.333 118.357 118.700 -0.016 0.000 2.396 97 N HA -0.046 4.702 4.740 0.013 0.000 0.180 97 N C 1.508 176.876 175.510 -0.238 0.000 1.028 97 N CA 0.878 53.841 53.050 -0.145 0.000 0.893 97 N CB -0.277 38.081 38.487 -0.214 0.000 0.967 97 N HN 0.442 nan 8.380 nan 0.000 0.440 98 F N 1.389 121.251 119.950 -0.147 0.000 2.171 98 F HA -0.069 4.463 4.527 0.009 0.000 0.300 98 F C 1.975 177.685 175.800 -0.150 0.000 1.090 98 F CA 1.022 58.927 58.000 -0.158 0.000 1.293 98 F CB -0.122 38.766 39.000 -0.186 0.000 1.013 98 F HN -0.038 nan 8.300 nan 0.000 0.486 99 K N 0.165 120.572 120.400 0.012 0.000 2.148 99 K HA -0.076 4.252 4.320 0.013 0.000 0.204 99 K C 1.939 178.470 176.600 -0.114 0.000 1.050 99 K CA 0.992 57.249 56.287 -0.049 0.000 0.942 99 K CB -0.268 32.188 32.500 -0.072 0.000 0.724 99 K HN 0.297 nan 8.250 nan 0.000 0.446 100 L N 0.366 121.457 121.223 -0.220 0.000 2.044 100 L HA -0.141 4.207 4.340 0.013 0.000 0.205 100 L C 2.351 179.127 176.870 -0.157 0.000 1.075 100 L CA 0.539 55.160 54.840 -0.364 0.000 0.747 100 L CB -0.445 41.291 42.059 -0.538 0.000 0.903 100 L HN 0.138 nan 8.230 nan 0.000 0.435 101 L N -0.465 120.641 121.223 -0.195 0.000 2.093 101 L HA -0.138 4.210 4.340 0.013 0.000 0.208 101 L C 2.577 179.371 176.870 -0.127 0.000 1.085 101 L CA 1.643 56.337 54.840 -0.243 0.000 0.755 101 L CB -0.460 41.367 42.059 -0.387 0.000 0.904 101 L HN 0.076 nan 8.230 nan 0.000 0.435 102 S N -1.268 114.396 115.700 -0.060 0.000 2.368 102 S HA -0.260 4.218 4.470 0.013 0.000 0.225 102 S C 1.963 176.599 174.600 0.059 0.000 1.030 102 S CA 1.329 59.532 58.200 0.004 0.000 0.999 102 S CB -0.686 62.526 63.200 0.020 0.000 0.844 102 S HN 0.688 nan 8.310 nan 0.000 0.459 103 H N 0.266 119.328 119.070 -0.013 0.000 2.352 103 H HA -0.128 4.436 4.556 0.013 0.000 0.299 103 H C 1.955 177.307 175.328 0.040 0.000 1.097 103 H CA 1.810 57.879 56.048 0.035 0.000 1.311 103 H CB -0.315 29.472 29.762 0.041 0.000 1.377 103 H HN 0.410 nan 8.280 nan 0.000 0.504 104 C N 0.673 119.943 119.300 -0.051 0.000 2.432 104 C HA -0.042 4.426 4.460 0.013 0.000 0.280 104 C C 3.045 177.960 174.990 -0.124 0.000 1.353 104 C CA 0.289 59.230 59.018 -0.127 0.000 1.766 104 C CB -1.004 26.707 27.740 -0.049 0.000 1.924 104 C HN 0.479 nan 8.230 nan 0.000 0.509 105 L N -0.029 121.153 121.223 -0.067 0.000 2.109 105 L HA -0.095 4.253 4.340 0.013 0.000 0.207 105 L C 2.585 179.458 176.870 0.006 0.000 1.086 105 L CA 1.175 56.022 54.840 0.012 0.000 0.760 105 L CB -0.503 41.601 42.059 0.075 0.000 0.910 105 L HN 0.341 nan 8.230 nan 0.000 0.437 106 L N -0.932 120.280 121.223 -0.018 0.000 2.046 106 L HA -0.195 4.153 4.340 0.013 0.000 0.208 106 L C 2.526 179.241 176.870 -0.259 0.000 1.077 106 L CA 0.973 55.798 54.840 -0.025 0.000 0.747 106 L CB -0.390 41.700 42.059 0.052 0.000 0.896 106 L HN 0.086 nan 8.230 nan 0.000 0.432 107 V N -0.596 119.126 119.914 -0.320 0.000 2.343 107 V HA -0.278 3.850 4.120 0.013 0.000 0.247 107 V C 2.533 178.429 176.094 -0.329 0.000 1.051 107 V CA 2.270 64.347 62.300 -0.371 0.000 1.036 107 V CB -0.716 30.891 31.823 -0.361 0.000 0.654 107 V HN 0.486 nan 8.190 nan 0.000 0.451 108 T N 0.456 114.874 114.554 -0.227 0.000 2.746 108 T HA -0.120 4.238 4.350 0.013 0.000 0.267 108 T C 1.889 176.440 174.700 -0.249 0.000 1.039 108 T CA 1.496 63.488 62.100 -0.181 0.000 1.142 108 T CB -0.283 68.534 68.868 -0.084 0.000 0.866 108 T HN 0.299 nan 8.240 nan 0.000 0.444 109 L N 0.744 121.833 121.223 -0.223 0.000 2.046 109 L HA -0.084 4.264 4.340 0.013 0.000 0.208 109 L C 3.082 179.695 176.870 -0.428 0.000 1.077 109 L CA 1.170 55.888 54.840 -0.204 0.000 0.747 109 L CB -0.738 41.343 42.059 0.037 0.000 0.896 109 L HN 0.246 nan 8.230 nan 0.000 0.432 110 A N 0.230 122.542 122.820 -0.847 0.000 1.908 110 A HA -0.206 4.122 4.320 0.013 0.000 0.218 110 A C 2.477 179.731 177.584 -0.550 0.000 1.181 110 A CA 1.869 53.220 52.037 -1.142 0.000 0.627 110 A CB -0.703 17.498 19.000 -1.330 0.000 0.818 110 A HN 0.412 nan 8.150 nan 0.000 0.445 111 A N -2.263 120.275 122.820 -0.469 0.000 2.121 111 A HA -0.094 4.234 4.320 0.013 0.000 0.218 111 A C 1.868 179.122 177.584 -0.550 0.000 1.154 111 A CA 1.392 53.157 52.037 -0.453 0.000 0.679 111 A CB -0.564 18.158 19.000 -0.463 0.000 0.795 111 A HN 0.679 nan 8.150 nan 0.000 0.458 112 H N -1.830 117.017 119.070 -0.372 0.000 2.874 112 H HA 0.337 4.901 4.556 0.013 0.000 0.264 112 H C -0.340 174.874 175.328 -0.191 0.000 1.007 112 H CA 0.223 56.065 56.048 -0.343 0.000 1.207 112 H CB 0.520 29.862 29.762 -0.700 0.000 1.487 112 H HN 0.310 nan 8.280 nan 0.000 0.505 113 L N 2.869 124.057 121.223 -0.057 0.000 2.556 113 L HA 0.223 4.571 4.340 0.013 0.000 0.243 113 L C -1.705 175.184 176.870 0.032 0.000 1.331 113 L CA -1.418 53.435 54.840 0.021 0.000 0.927 113 L CB 1.594 43.705 42.059 0.086 0.000 1.219 113 L HN -0.090 nan 8.230 nan 0.000 0.490 114 P HA -0.212 nan 4.420 nan 0.000 0.215 114 P C 1.476 178.812 177.300 0.061 0.000 1.157 114 P CA 1.522 64.632 63.100 0.017 0.000 0.868 114 P CB 0.479 32.172 31.700 -0.011 0.000 0.788 115 A N 0.054 122.905 122.820 0.053 0.000 1.898 115 A HA -0.158 4.170 4.320 0.013 0.000 0.216 115 A C 2.063 179.693 177.584 0.076 0.000 1.181 115 A CA 1.623 53.694 52.037 0.055 0.000 0.620 115 A CB -1.068 17.956 19.000 0.041 0.000 0.819 115 A HN 0.132 nan 8.150 nan 0.000 0.442 116 E N -1.484 118.775 120.200 0.099 0.000 2.299 116 E HA 0.093 4.451 4.350 0.013 0.000 0.193 116 E C 0.208 176.901 176.600 0.154 0.000 0.998 116 E CA 0.039 56.506 56.400 0.111 0.000 0.851 116 E CB -0.100 29.671 29.700 0.117 0.000 0.795 116 E HN 0.528 nan 8.360 nan 0.000 0.492 117 F N 2.638 122.601 119.950 0.021 0.000 2.640 117 F HA 0.113 4.648 4.527 0.013 0.000 0.354 117 F C 0.353 176.182 175.800 0.048 0.000 1.213 117 F CA -0.496 57.520 58.000 0.025 0.000 1.314 117 F CB -0.568 38.422 39.000 -0.016 0.000 1.679 117 F HN -0.180 nan 8.300 nan 0.000 0.622 118 T N 0.672 115.184 114.554 -0.071 0.000 2.754 118 T HA 0.250 4.608 4.350 0.013 0.000 0.286 118 T C -1.598 173.010 174.700 -0.152 0.000 0.997 118 T CA -1.513 60.552 62.100 -0.059 0.000 0.982 118 T CB 1.029 69.877 68.868 -0.033 0.000 1.027 118 T HN 0.089 nan 8.240 nan 0.000 0.529 119 P HA -0.028 nan 4.420 nan 0.000 0.215 119 P C 1.692 178.913 177.300 -0.132 0.000 1.153 119 P CA 1.523 64.562 63.100 -0.101 0.000 0.853 119 P CB -0.347 31.316 31.700 -0.063 0.000 0.788 120 A N -0.734 122.030 122.820 -0.093 0.000 1.902 120 A HA -0.143 4.185 4.320 0.013 0.000 0.217 120 A C 2.335 179.870 177.584 -0.082 0.000 1.181 120 A CA 1.709 53.700 52.037 -0.077 0.000 0.623 120 A CB -1.655 17.316 19.000 -0.049 0.000 0.818 120 A HN 0.039 nan 8.150 nan 0.000 0.443 121 V N -0.588 119.262 119.914 -0.107 0.000 2.453 121 V HA -0.258 3.870 4.120 0.013 0.000 0.247 121 V C 2.370 178.374 176.094 -0.149 0.000 1.048 121 V CA 2.154 64.394 62.300 -0.100 0.000 1.049 121 V CB -0.987 30.788 31.823 -0.079 0.000 0.672 121 V HN 0.863 nan 8.190 nan 0.000 0.457 122 H N 0.302 119.061 119.070 -0.518 0.000 2.319 122 H HA -0.189 4.375 4.556 0.013 0.000 0.299 122 H C 2.264 177.479 175.328 -0.188 0.000 1.092 122 H CA 1.541 57.222 56.048 -0.612 0.000 1.302 122 H CB 0.079 29.355 29.762 -0.810 0.000 1.373 122 H HN 0.410 nan 8.280 nan 0.000 0.497 123 A N 0.172 122.957 122.820 -0.058 0.000 1.877 123 A HA -0.178 4.150 4.320 0.013 0.000 0.216 123 A C 2.595 180.192 177.584 0.023 0.000 1.186 123 A CA 1.832 53.839 52.037 -0.050 0.000 0.620 123 A CB -0.827 18.116 19.000 -0.094 0.000 0.822 123 A HN 0.513 nan 8.150 nan 0.000 0.443 124 S N -0.120 115.590 115.700 0.016 0.000 2.368 124 S HA -0.099 4.379 4.470 0.013 0.000 0.225 124 S C 1.824 176.489 174.600 0.108 0.000 1.030 124 S CA 1.479 59.706 58.200 0.044 0.000 0.999 124 S CB -0.467 62.741 63.200 0.014 0.000 0.844 124 S HN 0.493 nan 8.310 nan 0.000 0.459 125 L N 1.100 122.398 121.223 0.126 0.000 2.046 125 L HA -0.153 4.195 4.340 0.013 0.000 0.208 125 L C 2.390 179.407 176.870 0.245 0.000 1.077 125 L CA 1.342 56.311 54.840 0.215 0.000 0.747 125 L CB -0.536 41.672 42.059 0.248 0.000 0.896 125 L HN 0.235 nan 8.230 nan 0.000 0.432 126 D N 0.188 120.713 120.400 0.209 0.000 2.117 126 D HA -0.185 4.463 4.640 0.013 0.000 0.197 126 D C 2.175 178.544 176.300 0.115 0.000 0.987 126 D CA 1.346 55.452 54.000 0.177 0.000 0.829 126 D CB 0.159 41.072 40.800 0.188 0.000 0.961 126 D HN 0.115 nan 8.370 nan 0.000 0.460 127 K N -0.843 119.620 120.400 0.104 0.000 2.057 127 K HA -0.122 4.206 4.320 0.013 0.000 0.207 127 K C 2.094 178.748 176.600 0.090 0.000 1.049 127 K CA 0.896 57.225 56.287 0.071 0.000 0.931 127 K CB -0.340 32.197 32.500 0.062 0.000 0.714 127 K HN 0.197 nan 8.250 nan 0.000 0.440 128 F N 1.884 121.829 119.950 -0.008 0.000 2.102 128 F HA -0.145 4.391 4.527 0.015 0.000 0.298 128 F C 1.676 177.449 175.800 -0.045 0.000 1.105 128 F CA 1.325 59.305 58.000 -0.032 0.000 1.239 128 F CB -0.226 38.751 39.000 -0.038 0.000 0.991 128 F HN -0.124 nan 8.300 nan 0.000 0.474 129 L N -0.058 121.101 121.223 -0.107 0.000 2.141 129 L HA -0.106 4.242 4.340 0.013 0.000 0.209 129 L C 2.760 179.512 176.870 -0.197 0.000 1.094 129 L CA 0.929 55.624 54.840 -0.242 0.000 0.763 129 L CB -1.136 40.903 42.059 -0.034 0.000 0.908 129 L HN 0.264 nan 8.230 nan 0.000 0.437 130 A N -0.715 122.039 122.820 -0.110 0.000 1.930 130 A HA -0.157 4.171 4.320 0.013 0.000 0.217 130 A C 2.523 180.011 177.584 -0.161 0.000 1.175 130 A CA 1.874 53.848 52.037 -0.106 0.000 0.627 130 A CB -0.472 18.497 19.000 -0.052 0.000 0.815 130 A HN 0.328 nan 8.150 nan 0.000 0.443 131 S N -0.461 115.133 115.700 -0.177 0.000 2.368 131 S HA -0.120 4.358 4.470 0.013 0.000 0.225 131 S C 1.912 176.352 174.600 -0.266 0.000 1.030 131 S CA 1.384 59.472 58.200 -0.186 0.000 0.999 131 S CB -0.406 62.716 63.200 -0.129 0.000 0.844 131 S HN 0.337 nan 8.310 nan 0.000 0.459 132 V N 1.643 121.313 119.914 -0.407 0.000 2.343 132 V HA -0.168 3.960 4.120 0.013 0.000 0.247 132 V C 2.408 178.309 176.094 -0.321 0.000 1.051 132 V CA 1.935 63.988 62.300 -0.411 0.000 1.036 132 V CB -0.866 30.616 31.823 -0.568 0.000 0.654 132 V HN 0.428 nan 8.190 nan 0.000 0.451 133 S N -0.574 114.947 115.700 -0.297 0.000 2.368 133 S HA -0.203 4.275 4.470 0.013 0.000 0.225 133 S C 2.070 176.380 174.600 -0.483 0.000 1.030 133 S CA 1.905 59.883 58.200 -0.370 0.000 0.999 133 S CB -0.417 62.662 63.200 -0.202 0.000 0.844 133 S HN 0.672 nan 8.310 nan 0.000 0.459 134 T N 2.074 116.431 114.554 -0.328 0.000 2.746 134 T HA -0.052 4.306 4.350 0.013 0.000 0.267 134 T C 1.927 176.461 174.700 -0.277 0.000 1.039 134 T CA 1.160 63.088 62.100 -0.286 0.000 1.142 134 T CB -0.362 68.392 68.868 -0.191 0.000 0.866 134 T HN 0.184 nan 8.240 nan 0.000 0.444 135 V N 1.485 121.251 119.914 -0.246 0.000 2.343 135 V HA -0.076 4.052 4.120 0.013 0.000 0.247 135 V C 2.410 178.370 176.094 -0.223 0.000 1.051 135 V CA 1.371 63.555 62.300 -0.194 0.000 1.036 135 V CB -0.595 31.134 31.823 -0.155 0.000 0.654 135 V HN 0.459 nan 8.190 nan 0.000 0.451 136 L N 0.606 121.631 121.223 -0.330 0.000 2.275 136 L HA -0.088 4.260 4.340 0.013 0.000 0.215 136 L C 2.229 178.865 176.870 -0.390 0.000 1.119 136 L CA 1.785 56.408 54.840 -0.362 0.000 0.790 136 L CB -0.659 41.104 42.059 -0.493 0.000 0.919 136 L HN 0.589 nan 8.230 nan 0.000 0.443 137 T N -5.482 108.735 114.554 -0.560 0.000 3.092 137 T HA 0.035 4.393 4.350 0.013 0.000 0.258 137 T C 1.724 176.269 174.700 -0.259 0.000 1.031 137 T CA 0.377 62.093 62.100 -0.639 0.000 0.925 137 T CB 0.154 68.419 68.868 -1.006 0.000 1.036 137 T HN 0.284 nan 8.240 nan 0.000 0.544 138 S N 2.016 117.623 115.700 -0.155 0.000 2.447 138 S HA 0.001 4.479 4.470 0.013 0.000 0.233 138 S C 1.568 176.168 174.600 0.000 0.000 1.006 138 S CA 0.377 58.527 58.200 -0.082 0.000 0.957 138 S CB -0.432 62.718 63.200 -0.082 0.000 0.773 138 S HN 0.581 nan 8.310 nan 0.000 0.507 139 K N -0.641 119.791 120.400 0.052 0.000 2.399 139 K HA 0.277 4.605 4.320 0.013 0.000 0.204 139 K C 0.446 177.099 176.600 0.089 0.000 1.023 139 K CA -0.231 56.086 56.287 0.050 0.000 1.127 139 K CB 0.009 32.497 32.500 -0.020 0.000 0.856 139 K HN 0.235 nan 8.250 nan 0.000 0.514 140 Y N 2.061 122.310 120.300 -0.084 0.000 2.274 140 Y HA -0.172 4.383 4.550 0.008 0.000 0.290 140 Y C 0.993 176.894 175.900 0.002 0.000 1.145 140 Y CA 0.956 59.025 58.100 -0.052 0.000 1.203 140 Y CB 0.113 38.543 38.460 -0.050 0.000 0.984 140 Y HN 0.112 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.590 120.500 0.151 0.000 2.786 141 R HA 0.000 4.348 4.340 0.013 0.000 0.208 141 R CA 0.000 56.157 56.100 0.096 0.000 0.921 141 R CB 0.000 30.352 30.300 0.087 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535