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 2zca_1_A DATA FIRST_RESID 2 DATA SEQUENCE SPGERFLDWL KRLQGQKAWT AARAAFRRSL AFPPGAYPRA XPYVEPFLAK DATA SEQUENCE GDWRQEEREA HYLVAALYAL KDGDHQVGRT LARALWEKAQ GSASVEKRFL DATA SEQUENCE ALLEADRDQI AFRLRQAVAL VEGGIDFARL LDDLLRWFSP ERHVQARWAR DATA SEQUENCE EYYGA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.727 174.600 0.211 0.000 1.055 2 S CA 0.000 58.294 58.200 0.156 0.000 1.107 2 S CB 0.000 63.286 63.200 0.144 0.000 0.593 3 P HA 0.054 nan 4.420 nan 0.000 0.216 3 P C 1.709 179.180 177.300 0.285 0.000 1.150 3 P CA 2.066 65.382 63.100 0.359 0.000 0.837 3 P CB -0.426 31.525 31.700 0.419 0.000 0.786 4 G N -0.001 108.913 108.800 0.189 0.000 2.402 4 G HA2 -0.236 3.727 3.960 0.005 0.000 0.216 4 G HA3 -0.236 3.727 3.960 0.005 0.000 0.216 4 G C 1.417 176.411 174.900 0.156 0.000 1.162 4 G CA 0.589 45.779 45.100 0.151 0.000 0.777 4 G HN 0.287 nan 8.290 nan 0.000 0.539 5 E N 0.085 120.375 120.200 0.151 0.000 2.106 5 E HA -0.050 4.303 4.350 0.005 0.000 0.192 5 E C 2.719 179.403 176.600 0.140 0.000 0.984 5 E CA 0.375 56.843 56.400 0.112 0.000 0.806 5 E CB -0.090 29.677 29.700 0.113 0.000 0.750 5 E HN 0.309 nan 8.360 nan 0.000 0.458 6 R N -0.085 120.560 120.500 0.241 0.000 2.081 6 R HA -0.120 4.223 4.340 0.005 0.000 0.235 6 R C 2.211 178.724 176.300 0.356 0.000 1.131 6 R CA 1.130 57.443 56.100 0.355 0.000 0.960 6 R CB -0.285 30.312 30.300 0.496 0.000 0.856 6 R HN 0.153 nan 8.270 nan 0.000 0.436 7 F N 1.206 121.166 119.950 0.017 0.000 2.186 7 F HA -0.123 4.407 4.527 0.005 0.000 0.299 7 F C 1.947 177.578 175.800 -0.282 0.000 1.090 7 F CA 0.791 58.517 58.000 -0.456 0.000 1.307 7 F CB -0.318 38.401 39.000 -0.468 0.000 1.019 7 F HN -0.073 nan 8.300 nan 0.000 0.489 8 L N 0.584 121.695 121.223 -0.186 0.000 2.046 8 L HA -0.189 4.154 4.340 0.005 0.000 0.208 8 L C 1.966 178.664 176.870 -0.286 0.000 1.077 8 L CA 2.355 57.001 54.840 -0.324 0.000 0.747 8 L CB -1.220 40.693 42.059 -0.244 0.000 0.896 8 L HN 0.194 nan 8.230 nan 0.000 0.432 9 D N -1.441 118.892 120.400 -0.112 0.000 2.117 9 D HA -0.299 4.344 4.640 0.005 0.000 0.197 9 D C 1.972 178.232 176.300 -0.067 0.000 0.987 9 D CA 1.533 55.505 54.000 -0.048 0.000 0.829 9 D CB -0.394 40.449 40.800 0.071 0.000 0.961 9 D HN 0.574 nan 8.370 nan 0.000 0.460 10 W N 1.098 122.252 121.300 -0.243 0.000 2.355 10 W HA -0.181 4.482 4.660 0.005 0.000 0.309 10 W C 1.703 177.989 176.519 -0.388 0.000 1.206 10 W CA 0.888 58.082 57.345 -0.251 0.000 1.284 10 W CB -0.561 28.694 29.460 -0.341 0.000 1.145 10 W HN 0.085 nan 8.180 nan 0.000 0.502 11 L N 0.895 121.794 121.223 -0.540 0.000 2.046 11 L HA -0.253 4.090 4.340 0.005 0.000 0.208 11 L C 2.729 179.265 176.870 -0.557 0.000 1.077 11 L CA 1.270 55.677 54.840 -0.723 0.000 0.747 11 L CB -0.939 40.279 42.059 -1.401 0.000 0.896 11 L HN -0.202 nan 8.230 nan 0.000 0.432 12 K N 0.098 120.245 120.400 -0.420 0.000 2.097 12 K HA -0.175 4.148 4.320 0.005 0.000 0.206 12 K C 2.119 178.545 176.600 -0.289 0.000 1.049 12 K CA 1.155 57.279 56.287 -0.271 0.000 0.933 12 K CB -0.319 32.079 32.500 -0.169 0.000 0.717 12 K HN 0.268 nan 8.250 nan 0.000 0.442 13 R N 0.814 121.136 120.500 -0.298 0.000 2.075 13 R HA -0.013 4.330 4.340 0.005 0.000 0.232 13 R C 2.404 178.515 176.300 -0.314 0.000 1.126 13 R CA 0.823 56.754 56.100 -0.281 0.000 0.963 13 R CB -0.232 29.888 30.300 -0.300 0.000 0.858 13 R HN 0.096 nan 8.270 nan 0.000 0.435 14 L N 0.709 121.695 121.223 -0.395 0.000 2.017 14 L HA -0.215 4.129 4.340 0.005 0.000 0.208 14 L C 2.689 179.480 176.870 -0.132 0.000 1.073 14 L CA 1.694 56.394 54.840 -0.233 0.000 0.745 14 L CB -0.307 41.671 42.059 -0.135 0.000 0.894 14 L HN 0.403 nan 8.230 nan 0.000 0.432 15 Q N -0.562 118.961 119.800 -0.461 0.000 2.291 15 Q HA -0.153 4.190 4.340 0.005 0.000 0.206 15 Q C 1.724 177.412 176.000 -0.521 0.000 0.976 15 Q CA 1.397 56.580 55.803 -1.034 0.000 0.875 15 Q CB -0.058 27.846 28.738 -1.389 0.000 0.927 15 Q HN 0.517 nan 8.270 nan 0.000 0.450 16 G N -0.473 108.149 108.800 -0.297 0.000 2.880 16 G HA2 0.011 3.974 3.960 0.005 0.000 0.209 16 G HA3 0.011 3.974 3.960 0.005 0.000 0.209 16 G C 0.082 174.930 174.900 -0.087 0.000 1.157 16 G CA -0.268 44.727 45.100 -0.175 0.000 0.779 16 G HN 0.287 nan 8.290 nan 0.000 0.539 17 Q N -0.646 119.123 119.800 -0.052 0.000 2.193 17 Q HA 0.346 4.689 4.340 0.005 0.000 0.246 17 Q C 0.910 176.951 176.000 0.069 0.000 0.959 17 Q CA -0.634 55.169 55.803 0.001 0.000 0.904 17 Q CB 1.760 30.492 28.738 -0.009 0.000 1.238 17 Q HN 0.102 nan 8.270 nan 0.000 0.469 18 K N 0.634 121.067 120.400 0.054 0.000 2.283 18 K HA -0.087 4.237 4.320 0.005 0.000 0.202 18 K C 1.306 177.955 176.600 0.081 0.000 1.048 18 K CA 1.168 57.495 56.287 0.065 0.000 0.948 18 K CB -0.025 32.499 32.500 0.040 0.000 0.742 18 K HN 0.676 nan 8.250 nan 0.000 0.458 19 A N 0.834 123.709 122.820 0.092 0.000 2.235 19 A HA -0.110 4.213 4.320 0.005 0.000 0.208 19 A C 1.637 179.259 177.584 0.063 0.000 1.172 19 A CA 0.060 52.156 52.037 0.097 0.000 0.786 19 A CB -0.895 18.201 19.000 0.159 0.000 0.804 19 A HN 0.698 nan 8.150 nan 0.000 0.479 20 W N 0.989 122.232 121.300 -0.096 0.000 2.335 20 W HA -0.222 4.441 4.660 0.005 0.000 0.311 20 W C 1.609 178.034 176.519 -0.157 0.000 1.213 20 W CA 2.047 59.310 57.345 -0.135 0.000 1.274 20 W CB -0.559 28.853 29.460 -0.080 0.000 1.148 20 W HN 0.374 nan 8.180 nan 0.000 0.498 21 T N 1.417 115.818 114.554 -0.255 0.000 2.653 21 T HA -0.261 4.092 4.350 0.005 0.000 0.268 21 T C 1.946 176.394 174.700 -0.420 0.000 1.035 21 T CA 2.512 64.390 62.100 -0.369 0.000 1.154 21 T CB -0.788 67.994 68.868 -0.143 0.000 0.862 21 T HN 0.305 nan 8.240 nan 0.000 0.441 22 A N 1.046 123.682 122.820 -0.306 0.000 1.929 22 A HA 0.281 4.605 4.320 0.005 0.000 0.216 22 A C 2.625 179.848 177.584 -0.602 0.000 1.176 22 A CA 1.672 53.542 52.037 -0.279 0.000 0.628 22 A CB -0.989 17.975 19.000 -0.060 0.000 0.816 22 A HN 0.511 nan 8.150 nan 0.000 0.444 23 A N -0.133 122.107 122.820 -0.967 0.000 1.877 23 A HA -0.159 4.164 4.320 0.005 0.000 0.216 23 A C 2.267 179.047 177.584 -1.339 0.000 1.186 23 A CA 1.689 52.720 52.037 -1.677 0.000 0.620 23 A CB -0.537 17.699 19.000 -1.273 0.000 0.822 23 A HN 0.526 nan 8.150 nan 0.000 0.443 24 R N -0.341 119.390 120.500 -1.282 0.000 2.091 24 R HA -0.129 4.215 4.340 0.005 0.000 0.238 24 R C 2.280 178.281 176.300 -0.499 0.000 1.136 24 R CA 1.479 56.975 56.100 -1.007 0.000 0.959 24 R CB -0.420 29.076 30.300 -1.341 0.000 0.856 24 R HN 0.445 nan 8.270 nan 0.000 0.437 25 A N 0.655 123.198 122.820 -0.462 0.000 1.908 25 A HA -0.131 4.192 4.320 0.005 0.000 0.218 25 A C 2.334 179.838 177.584 -0.134 0.000 1.181 25 A CA 1.794 53.690 52.037 -0.235 0.000 0.627 25 A CB -0.722 18.167 19.000 -0.185 0.000 0.818 25 A HN 0.551 nan 8.150 nan 0.000 0.445 26 A N -1.092 121.614 122.820 -0.190 0.000 1.872 26 A HA 0.109 4.432 4.320 0.005 0.000 0.214 26 A C 1.907 179.578 177.584 0.145 0.000 1.187 26 A CA 1.457 53.529 52.037 0.058 0.000 0.614 26 A CB -0.676 18.343 19.000 0.032 0.000 0.826 26 A HN 0.411 nan 8.150 nan 0.000 0.442 27 F N 0.041 119.988 119.950 -0.004 0.000 2.134 27 F HA -0.085 4.445 4.527 0.006 0.000 0.299 27 F C 2.368 178.165 175.800 -0.004 0.000 1.097 27 F CA 1.484 59.508 58.000 0.041 0.000 1.264 27 F CB -0.928 38.084 39.000 0.020 0.000 1.001 27 F HN 0.196 nan 8.300 nan 0.000 0.479 28 R N 0.823 121.400 120.500 0.129 0.000 2.073 28 R HA -0.160 4.183 4.340 0.005 0.000 0.234 28 R C 2.269 178.567 176.300 -0.003 0.000 1.134 28 R CA 1.433 57.561 56.100 0.047 0.000 0.952 28 R CB -0.509 29.783 30.300 -0.013 0.000 0.850 28 R HN 0.010 nan 8.270 nan 0.000 0.433 29 R N 0.426 120.888 120.500 -0.063 0.000 2.148 29 R HA -0.022 4.321 4.340 0.005 0.000 0.227 29 R C 1.912 178.031 176.300 -0.302 0.000 1.103 29 R CA 1.811 57.814 56.100 -0.162 0.000 0.983 29 R CB -0.705 29.484 30.300 -0.185 0.000 0.874 29 R HN 0.434 nan 8.270 nan 0.000 0.451 30 S N -0.234 115.269 115.700 -0.327 0.000 2.469 30 S HA -0.090 4.383 4.470 0.005 0.000 0.238 30 S C 1.856 176.515 174.600 0.099 0.000 0.998 30 S CA 0.904 58.994 58.200 -0.184 0.000 0.957 30 S CB -0.452 62.836 63.200 0.147 0.000 0.764 30 S HN 0.411 nan 8.310 nan 0.000 0.514 31 L N 0.569 121.828 121.223 0.061 0.000 2.362 31 L HA 0.041 4.384 4.340 0.005 0.000 0.219 31 L C 2.819 179.708 176.870 0.031 0.000 1.134 31 L CA 0.915 55.794 54.840 0.066 0.000 0.807 31 L CB -0.586 41.498 42.059 0.043 0.000 0.927 31 L HN 0.525 nan 8.230 nan 0.000 0.447 32 A N -0.762 122.045 122.820 -0.022 0.000 2.208 32 A HA 0.109 4.432 4.320 0.005 0.000 0.209 32 A C 0.408 177.679 177.584 -0.520 0.000 1.161 32 A CA 0.465 52.329 52.037 -0.289 0.000 0.782 32 A CB -0.135 18.587 19.000 -0.464 0.000 0.816 32 A HN 0.229 nan 8.150 nan 0.000 0.477 33 F N -1.505 118.438 119.950 -0.012 0.000 2.611 33 F HA 0.551 5.082 4.527 0.006 0.000 0.324 33 F C -2.568 173.260 175.800 0.047 0.000 1.061 33 F CA -3.097 54.923 58.000 0.034 0.000 0.954 33 F CB 0.430 39.477 39.000 0.079 0.000 1.301 33 F HN -0.264 nan 8.300 nan 0.000 0.482 34 P HA 0.163 nan 4.420 nan 0.000 0.269 34 P C -2.607 174.777 177.300 0.140 0.000 1.209 34 P CA -0.820 62.370 63.100 0.150 0.000 0.776 34 P CB -0.048 31.719 31.700 0.111 0.000 0.876 35 P HA 0.036 nan 4.420 nan 0.000 0.262 35 P C 0.954 178.253 177.300 -0.001 0.000 1.182 35 P CA 1.315 64.481 63.100 0.111 0.000 0.761 35 P CB 0.074 31.855 31.700 0.135 0.000 0.795 36 G N 2.718 111.382 108.800 -0.226 0.000 2.162 36 G HA2 -0.229 3.735 3.960 0.005 0.000 0.260 36 G HA3 -0.229 3.735 3.960 0.005 0.000 0.260 36 G C 0.642 175.328 174.900 -0.356 0.000 0.976 36 G CA 0.168 44.879 45.100 -0.649 0.000 0.655 36 G HN 0.772 nan 8.290 nan 0.000 0.533 37 A N -0.947 121.787 122.820 -0.142 0.000 2.594 37 A HA 0.655 4.978 4.320 0.005 0.000 0.287 37 A C -0.082 177.474 177.584 -0.048 0.000 1.227 37 A CA 0.031 52.034 52.037 -0.057 0.000 0.952 37 A CB 0.309 19.337 19.000 0.047 0.000 1.161 37 A HN 1.134 nan 8.150 nan 0.000 0.524 38 Y N 0.556 120.715 120.300 -0.235 0.000 2.447 38 Y HA 0.475 5.028 4.550 0.005 0.000 0.325 38 Y C -2.156 173.632 175.900 -0.186 0.000 0.976 38 Y CA -2.607 55.305 58.100 -0.313 0.000 1.280 38 Y CB 1.449 39.761 38.460 -0.247 0.000 1.104 38 Y HN 0.124 nan 8.280 nan 0.000 0.486 39 P HA -0.228 nan 4.420 nan 0.000 0.216 39 P C 1.274 178.367 177.300 -0.344 0.000 1.157 39 P CA 1.605 64.476 63.100 -0.382 0.000 0.880 39 P CB 0.419 31.906 31.700 -0.355 0.000 0.791 40 R N -0.649 119.486 120.500 -0.609 0.000 2.241 40 R HA 0.086 4.430 4.340 0.005 0.000 0.224 40 R C 1.230 177.591 176.300 0.101 0.000 1.101 40 R CA 0.666 56.616 56.100 -0.250 0.000 0.995 40 R CB -1.408 28.745 30.300 -0.245 0.000 0.870 40 R HN 0.236 nan 8.270 nan 0.000 0.463 44 Y N -0.569 119.886 120.300 0.258 0.000 2.462 44 Y HA 0.228 4.781 4.550 0.005 0.000 0.261 44 Y C 1.790 178.041 175.900 0.584 0.000 1.146 44 Y CA 0.263 58.591 58.100 0.380 0.000 1.283 44 Y CB 0.406 38.964 38.460 0.164 0.000 1.090 44 Y HN -0.176 nan 8.280 nan 0.000 0.526 45 V N -1.629 118.574 119.914 0.482 0.000 3.219 45 V HA -0.007 4.116 4.120 0.005 0.000 0.240 45 V C 1.810 177.915 176.094 0.019 0.000 1.222 45 V CA 0.452 62.867 62.300 0.191 0.000 1.181 45 V CB 0.203 31.859 31.823 -0.278 0.000 0.941 45 V HN 0.047 nan 8.190 nan 0.000 0.471 46 E N 0.737 120.996 120.200 0.097 0.000 2.118 46 E HA -0.179 4.174 4.350 0.005 0.000 0.195 46 E C -0.209 176.389 176.600 -0.004 0.000 0.992 46 E CA 1.710 58.141 56.400 0.051 0.000 0.804 46 E CB -1.517 28.243 29.700 0.100 0.000 0.741 46 E HN 0.474 nan 8.360 nan 0.000 0.458 47 P HA -0.133 nan 4.420 nan 0.000 0.219 47 P C 1.328 178.494 177.300 -0.224 0.000 1.146 47 P CA 0.879 63.987 63.100 0.014 0.000 0.808 47 P CB -0.140 31.704 31.700 0.239 0.000 0.779 48 F N -0.149 119.404 119.950 -0.661 0.000 2.149 48 F HA -0.030 4.500 4.527 0.005 0.000 0.294 48 F C 1.891 177.463 175.800 -0.381 0.000 1.095 48 F CA 1.160 58.642 58.000 -0.863 0.000 1.276 48 F CB -0.762 37.457 39.000 -1.300 0.000 1.023 48 F HN -0.304 nan 8.300 nan 0.000 0.480 49 L N 0.274 121.352 121.223 -0.243 0.000 2.191 49 L HA -0.188 4.156 4.340 0.005 0.000 0.212 49 L C 2.666 179.514 176.870 -0.036 0.000 1.103 49 L CA 0.958 55.685 54.840 -0.188 0.000 0.769 49 L CB -1.164 40.755 42.059 -0.233 0.000 0.908 49 L HN 0.279 nan 8.230 nan 0.000 0.438 50 A N 0.128 122.888 122.820 -0.100 0.000 2.070 50 A HA -0.175 4.148 4.320 0.005 0.000 0.220 50 A C 2.171 179.692 177.584 -0.104 0.000 1.159 50 A CA 1.255 53.253 52.037 -0.065 0.000 0.656 50 A CB -0.287 18.684 19.000 -0.049 0.000 0.800 50 A HN 0.361 nan 8.150 nan 0.000 0.453 51 K N -0.669 119.614 120.400 -0.195 0.000 2.525 51 K HA 0.146 4.469 4.320 0.005 0.000 0.192 51 K C 0.883 177.363 176.600 -0.201 0.000 1.029 51 K CA 0.424 56.586 56.287 -0.207 0.000 1.029 51 K CB 0.074 32.388 32.500 -0.309 0.000 0.814 51 K HN 0.459 nan 8.250 nan 0.000 0.503 52 G N 0.116 108.806 108.800 -0.183 0.000 2.866 52 G HA2 0.243 4.206 3.960 0.005 0.000 0.289 52 G HA3 0.243 4.206 3.960 0.005 0.000 0.289 52 G C -1.760 172.873 174.900 -0.445 0.000 1.396 52 G CA -0.639 44.244 45.100 -0.361 0.000 0.848 52 G HN -0.102 nan 8.290 nan 0.000 0.515 53 D N 0.264 120.247 120.400 -0.695 0.000 2.414 53 D HA 0.410 5.053 4.640 0.005 0.000 0.232 53 D C -1.110 174.813 176.300 -0.628 0.000 1.070 53 D CA 0.165 53.885 54.000 -0.466 0.000 0.839 53 D CB 1.441 42.063 40.800 -0.296 0.000 1.079 53 D HN 0.315 nan 8.370 nan 0.000 0.521 54 W N 1.062 122.333 121.300 -0.049 0.000 2.882 54 W HA 0.451 5.114 4.660 0.005 0.000 0.345 54 W C 0.699 177.218 176.519 0.001 0.000 1.125 54 W CA -1.025 56.307 57.345 -0.022 0.000 1.167 54 W CB 1.535 30.962 29.460 -0.055 0.000 1.431 54 W HN -0.128 nan 8.180 nan 0.000 0.543 55 R N 0.711 121.396 120.500 0.309 0.000 2.532 55 R HA 0.154 4.498 4.340 0.005 0.000 0.272 55 R C 1.219 177.629 176.300 0.184 0.000 1.032 55 R CA -0.778 55.434 56.100 0.187 0.000 1.089 55 R CB 0.985 31.380 30.300 0.157 0.000 1.098 55 R HN 0.429 nan 8.270 nan 0.000 0.526 56 Q N 1.969 121.842 119.800 0.122 0.000 2.077 56 Q HA -0.265 4.078 4.340 0.005 0.000 0.206 56 Q C 1.600 177.667 176.000 0.111 0.000 0.989 56 Q CA 2.506 58.370 55.803 0.102 0.000 0.853 56 Q CB -0.073 28.703 28.738 0.063 0.000 0.907 56 Q HN 0.751 nan 8.270 nan 0.000 0.418 57 E N -0.511 119.756 120.200 0.111 0.000 2.160 57 E HA -0.242 4.111 4.350 0.005 0.000 0.195 57 E C 1.663 178.368 176.600 0.176 0.000 0.991 57 E CA 1.520 58.000 56.400 0.132 0.000 0.810 57 E CB -0.320 29.454 29.700 0.124 0.000 0.742 57 E HN 0.565 nan 8.360 nan 0.000 0.466 58 E N 0.658 120.975 120.200 0.196 0.000 2.107 58 E HA -0.066 4.287 4.350 0.005 0.000 0.191 58 E C 2.285 178.927 176.600 0.069 0.000 0.982 58 E CA 0.516 57.032 56.400 0.192 0.000 0.809 58 E CB -0.017 29.919 29.700 0.395 0.000 0.756 58 E HN 0.258 nan 8.360 nan 0.000 0.459 59 R N 1.085 121.609 120.500 0.039 0.000 2.081 59 R HA -0.131 4.212 4.340 0.005 0.000 0.235 59 R C 2.163 178.554 176.300 0.151 0.000 1.131 59 R CA 1.305 57.379 56.100 -0.044 0.000 0.960 59 R CB -0.173 30.174 30.300 0.078 0.000 0.856 59 R HN 0.237 nan 8.270 nan 0.000 0.436 60 E N 0.567 120.877 120.200 0.183 0.000 2.118 60 E HA -0.188 4.165 4.350 0.005 0.000 0.195 60 E C 2.017 178.708 176.600 0.152 0.000 0.992 60 E CA 1.115 57.639 56.400 0.207 0.000 0.804 60 E CB -0.125 29.655 29.700 0.134 0.000 0.741 60 E HN 0.359 nan 8.360 nan 0.000 0.458 61 A N 1.149 124.017 122.820 0.079 0.000 1.902 61 A HA -0.224 4.099 4.320 0.005 0.000 0.217 61 A C 1.696 179.189 177.584 -0.151 0.000 1.181 61 A CA 1.763 53.784 52.037 -0.026 0.000 0.623 61 A CB -0.734 18.227 19.000 -0.066 0.000 0.818 61 A HN 0.235 nan 8.150 nan 0.000 0.443 62 H N -2.272 116.574 119.070 -0.373 0.000 2.353 62 H HA -0.114 4.445 4.556 0.005 0.000 0.300 62 H C 1.826 176.908 175.328 -0.410 0.000 1.090 62 H CA 2.201 57.813 56.048 -0.727 0.000 1.327 62 H CB -0.386 28.660 29.762 -1.194 0.000 1.383 62 H HN 0.615 nan 8.280 nan 0.000 0.508 63 Y N -0.342 119.931 120.300 -0.045 0.000 2.181 63 Y HA -0.175 4.378 4.550 0.005 0.000 0.288 63 Y C 2.402 178.311 175.900 0.015 0.000 1.146 63 Y CA 0.956 59.072 58.100 0.026 0.000 1.164 63 Y CB -0.394 38.112 38.460 0.075 0.000 0.982 63 Y HN 0.169 nan 8.280 nan 0.000 0.515 64 L N -0.831 120.489 121.223 0.162 0.000 2.056 64 L HA -0.124 4.219 4.340 0.005 0.000 0.207 64 L C 2.132 179.052 176.870 0.084 0.000 1.078 64 L CA 1.396 56.304 54.840 0.112 0.000 0.749 64 L CB -0.840 41.266 42.059 0.079 0.000 0.901 64 L HN 0.025 nan 8.230 nan 0.000 0.433 65 V N 0.074 120.028 119.914 0.067 0.000 2.407 65 V HA -0.254 3.869 4.120 0.005 0.000 0.248 65 V C 2.793 178.914 176.094 0.044 0.000 1.055 65 V CA 1.485 63.863 62.300 0.130 0.000 1.049 65 V CB -1.270 30.643 31.823 0.149 0.000 0.662 65 V HN 0.599 nan 8.190 nan 0.000 0.455 66 A N 0.016 122.803 122.820 -0.055 0.000 1.902 66 A HA -0.110 4.213 4.320 0.005 0.000 0.217 66 A C 2.424 179.778 177.584 -0.383 0.000 1.181 66 A CA 2.037 53.784 52.037 -0.483 0.000 0.623 66 A CB -0.709 17.701 19.000 -0.984 0.000 0.818 66 A HN 0.559 nan 8.150 nan 0.000 0.443 67 A N -0.265 122.477 122.820 -0.131 0.000 1.898 67 A HA -0.009 4.314 4.320 0.005 0.000 0.216 67 A C 2.139 179.770 177.584 0.079 0.000 1.181 67 A CA 1.463 53.531 52.037 0.050 0.000 0.620 67 A CB -0.570 18.499 19.000 0.116 0.000 0.819 67 A HN 0.469 nan 8.150 nan 0.000 0.442 68 L N -2.186 119.095 121.223 0.098 0.000 2.156 68 L HA -0.143 4.200 4.340 0.005 0.000 0.208 68 L C 2.547 179.473 176.870 0.093 0.000 1.095 68 L CA 1.437 56.384 54.840 0.178 0.000 0.770 68 L CB -0.590 41.658 42.059 0.314 0.000 0.914 68 L HN 0.603 nan 8.230 nan 0.000 0.439 69 Y N 0.920 120.991 120.300 -0.382 0.000 2.181 69 Y HA -0.257 4.296 4.550 0.005 0.000 0.288 69 Y C 2.501 178.243 175.900 -0.263 0.000 1.146 69 Y CA 1.386 58.950 58.100 -0.894 0.000 1.164 69 Y CB -0.150 37.797 38.460 -0.855 0.000 0.982 69 Y HN 0.085 nan 8.280 nan 0.000 0.515 70 A N 0.171 123.085 122.820 0.157 0.000 1.898 70 A HA -0.175 4.148 4.320 0.005 0.000 0.216 70 A C 2.151 179.785 177.584 0.083 0.000 1.181 70 A CA 1.596 53.768 52.037 0.224 0.000 0.620 70 A CB -1.230 17.934 19.000 0.274 0.000 0.819 70 A HN 0.566 nan 8.150 nan 0.000 0.442 71 L N -0.567 120.696 121.223 0.067 0.000 2.079 71 L HA -0.112 4.232 4.340 0.005 0.000 0.210 71 L C 1.498 178.396 176.870 0.047 0.000 1.081 71 L CA 1.951 56.825 54.840 0.057 0.000 0.752 71 L CB -0.260 41.843 42.059 0.074 0.000 0.896 71 L HN 0.117 nan 8.230 nan 0.000 0.433 72 K N -0.042 120.383 120.400 0.042 0.000 2.437 72 K HA 0.024 4.347 4.320 0.005 0.000 0.198 72 K C 0.201 176.772 176.600 -0.048 0.000 1.024 72 K CA 0.527 56.840 56.287 0.043 0.000 1.148 72 K CB -0.377 32.244 32.500 0.201 0.000 0.860 72 K HN 0.354 nan 8.250 nan 0.000 0.515 73 D N 0.641 121.014 120.400 -0.045 0.000 2.751 73 D HA -0.188 4.455 4.640 0.005 0.000 0.233 73 D C 0.626 176.802 176.300 -0.206 0.000 1.149 73 D CA 1.253 55.252 54.000 -0.002 0.000 0.682 73 D CB -1.107 39.712 40.800 0.033 0.000 1.068 73 D HN 0.528 nan 8.370 nan 0.000 0.429 74 G N 0.532 108.928 108.800 -0.673 0.000 2.168 74 G HA2 -0.349 3.614 3.960 0.005 0.000 0.257 74 G HA3 -0.349 3.614 3.960 0.005 0.000 0.257 74 G C 0.096 174.650 174.900 -0.577 0.000 0.997 74 G CA 0.275 44.553 45.100 -1.370 0.000 0.708 74 G HN 0.638 nan 8.290 nan 0.000 0.520 75 D N 0.633 120.892 120.400 -0.235 0.000 2.545 75 D HA 0.149 4.792 4.640 0.005 0.000 0.227 75 D C 0.682 177.083 176.300 0.169 0.000 1.150 75 D CA -0.358 53.632 54.000 -0.016 0.000 1.046 75 D CB -0.498 40.303 40.800 0.001 0.000 1.098 75 D HN 0.479 nan 8.370 nan 0.000 0.502 76 H N 3.564 122.704 119.070 0.118 0.000 2.742 76 H HA 0.171 4.730 4.556 0.005 0.000 0.302 76 H C -0.805 174.580 175.328 0.094 0.000 1.069 76 H CA -0.215 55.985 56.048 0.254 0.000 1.446 76 H CB 0.733 30.680 29.762 0.309 0.000 1.462 76 H HN 0.292 nan 8.280 nan 0.000 0.499 77 Q N 5.816 125.324 119.800 -0.487 0.000 2.456 77 Q HA 0.118 4.461 4.340 0.005 0.000 0.252 77 Q C -0.223 175.455 176.000 -0.536 0.000 1.042 77 Q CA -0.665 54.894 55.803 -0.406 0.000 0.766 77 Q CB 1.999 30.604 28.738 -0.222 0.000 1.196 77 Q HN 0.517 nan 8.270 nan 0.000 0.504 78 V N 2.203 121.794 119.914 -0.538 0.000 2.617 78 V HA 0.227 4.351 4.120 0.005 0.000 0.304 78 V C 1.255 177.262 176.094 -0.146 0.000 1.040 78 V CA 2.425 64.572 62.300 -0.254 0.000 1.149 78 V CB 0.214 32.036 31.823 -0.003 0.000 0.914 78 V HN 1.066 nan 8.190 nan 0.000 0.487 79 G N 5.245 113.983 108.800 -0.103 0.000 2.299 79 G HA2 -0.312 3.652 3.960 0.005 0.000 0.237 79 G HA3 -0.312 3.652 3.960 0.005 0.000 0.237 79 G C 0.678 175.503 174.900 -0.125 0.000 1.027 79 G CA 0.418 45.465 45.100 -0.089 0.000 0.619 79 G HN 1.049 nan 8.290 nan 0.000 0.513 80 R N 2.589 122.991 120.500 -0.164 0.000 2.593 80 R HA 0.482 4.825 4.340 0.005 0.000 0.282 80 R C 1.122 177.292 176.300 -0.218 0.000 1.300 80 R CA 0.571 56.565 56.100 -0.177 0.000 1.221 80 R CB -0.318 29.878 30.300 -0.172 0.000 1.157 80 R HN 0.466 nan 8.270 nan 0.000 0.555 81 T N 0.305 114.727 114.554 -0.220 0.000 2.813 81 T HA -0.009 4.344 4.350 0.005 0.000 0.297 81 T C 1.315 175.806 174.700 -0.348 0.000 1.036 81 T CA -0.847 61.079 62.100 -0.290 0.000 1.044 81 T CB 0.874 69.552 68.868 -0.317 0.000 0.993 81 T HN 0.436 nan 8.240 nan 0.000 0.535 82 L N 1.910 122.863 121.223 -0.449 0.000 2.079 82 L HA 0.052 4.395 4.340 0.005 0.000 0.210 82 L C 2.716 179.367 176.870 -0.366 0.000 1.081 82 L CA 2.360 56.958 54.840 -0.402 0.000 0.752 82 L CB -1.627 40.172 42.059 -0.433 0.000 0.896 82 L HN 0.944 nan 8.230 nan 0.000 0.433 83 A N -0.458 122.039 122.820 -0.539 0.000 1.902 83 A HA -0.228 4.096 4.320 0.005 0.000 0.217 83 A C 2.431 179.874 177.584 -0.236 0.000 1.181 83 A CA 1.874 53.730 52.037 -0.303 0.000 0.623 83 A CB -0.515 18.326 19.000 -0.265 0.000 0.818 83 A HN 0.515 nan 8.150 nan 0.000 0.443 84 R N -0.623 119.727 120.500 -0.249 0.000 2.075 84 R HA -0.010 4.333 4.340 0.005 0.000 0.232 84 R C 2.455 178.683 176.300 -0.120 0.000 1.126 84 R CA 1.129 57.111 56.100 -0.198 0.000 0.963 84 R CB -0.434 29.749 30.300 -0.195 0.000 0.858 84 R HN 0.502 nan 8.270 nan 0.000 0.435 85 A N 1.007 123.740 122.820 -0.146 0.000 1.972 85 A HA -0.110 4.213 4.320 0.005 0.000 0.219 85 A C 2.109 179.637 177.584 -0.094 0.000 1.169 85 A CA 1.101 53.070 52.037 -0.114 0.000 0.635 85 A CB -0.422 18.495 19.000 -0.139 0.000 0.810 85 A HN 0.181 nan 8.150 nan 0.000 0.446 86 L N -2.721 118.450 121.223 -0.085 0.000 2.109 86 L HA -0.159 4.184 4.340 0.005 0.000 0.207 86 L C 2.459 179.278 176.870 -0.086 0.000 1.086 86 L CA 1.353 56.178 54.840 -0.026 0.000 0.760 86 L CB -0.418 41.683 42.059 0.070 0.000 0.910 86 L HN 0.762 nan 8.230 nan 0.000 0.437 87 W N 1.485 122.495 121.300 -0.483 0.000 2.358 87 W HA -0.206 4.456 4.660 0.004 0.000 0.303 87 W C 2.346 178.607 176.519 -0.430 0.000 1.208 87 W CA 1.707 58.535 57.345 -0.862 0.000 1.274 87 W CB -0.012 28.768 29.460 -1.132 0.000 1.138 87 W HN 0.092 nan 8.180 nan 0.000 0.515 88 E N 0.020 120.100 120.200 -0.201 0.000 2.110 88 E HA -0.281 4.072 4.350 0.005 0.000 0.193 88 E C 1.952 178.344 176.600 -0.345 0.000 0.988 88 E CA 1.499 57.726 56.400 -0.288 0.000 0.804 88 E CB -0.312 29.356 29.700 -0.052 0.000 0.745 88 E HN 0.042 nan 8.360 nan 0.000 0.458 89 K N 1.226 121.484 120.400 -0.237 0.000 2.148 89 K HA -0.044 4.279 4.320 0.005 0.000 0.204 89 K C 1.786 178.259 176.600 -0.212 0.000 1.050 89 K CA 1.217 57.397 56.287 -0.178 0.000 0.942 89 K CB -0.220 32.219 32.500 -0.101 0.000 0.724 89 K HN 0.084 nan 8.250 nan 0.000 0.446 90 A N 0.389 123.041 122.820 -0.280 0.000 2.067 90 A HA -0.109 4.215 4.320 0.005 0.000 0.219 90 A C 1.758 179.140 177.584 -0.336 0.000 1.158 90 A CA 1.000 52.889 52.037 -0.247 0.000 0.661 90 A CB -0.407 18.486 19.000 -0.179 0.000 0.801 90 A HN 0.332 nan 8.150 nan 0.000 0.452 91 Q N -0.498 118.990 119.800 -0.519 0.000 2.226 91 Q HA -0.107 4.236 4.340 0.005 0.000 0.204 91 Q C 1.881 177.729 176.000 -0.254 0.000 0.975 91 Q CA 1.571 57.097 55.803 -0.463 0.000 0.866 91 Q CB -0.700 27.686 28.738 -0.586 0.000 0.915 91 Q HN 0.641 nan 8.270 nan 0.000 0.440 92 G N -0.836 107.839 108.800 -0.209 0.000 2.986 92 G HA2 0.104 4.067 3.960 0.005 0.000 0.213 92 G HA3 0.104 4.067 3.960 0.005 0.000 0.213 92 G C 0.022 174.864 174.900 -0.097 0.000 1.156 92 G CA -0.065 44.956 45.100 -0.132 0.000 0.763 92 G HN 0.137 nan 8.290 nan 0.000 0.547 93 S N -0.403 115.236 115.700 -0.102 0.000 2.609 93 S HA 0.501 4.974 4.470 0.005 0.000 0.250 93 S C 0.843 175.416 174.600 -0.045 0.000 1.112 93 S CA -0.126 58.038 58.200 -0.059 0.000 1.102 93 S CB 1.390 64.563 63.200 -0.045 0.000 1.124 93 S HN 0.331 nan 8.310 nan 0.000 0.460 94 A N 2.514 125.318 122.820 -0.027 0.000 1.978 94 A HA -0.118 4.205 4.320 0.005 0.000 0.220 94 A C 2.214 179.818 177.584 0.034 0.000 1.170 94 A CA 2.190 54.229 52.037 0.004 0.000 0.636 94 A CB -0.803 18.205 19.000 0.013 0.000 0.810 94 A HN 1.001 nan 8.150 nan 0.000 0.448 95 S N -0.315 115.401 115.700 0.026 0.000 2.442 95 S HA -0.102 4.372 4.470 0.005 0.000 0.236 95 S C 1.596 176.228 174.600 0.055 0.000 1.007 95 S CA 1.241 59.465 58.200 0.040 0.000 0.965 95 S CB -0.847 62.370 63.200 0.028 0.000 0.773 95 S HN 0.277 nan 8.310 nan 0.000 0.504 96 V N 2.067 122.010 119.914 0.048 0.000 2.490 96 V HA -0.175 3.948 4.120 0.005 0.000 0.250 96 V C 2.740 178.914 176.094 0.132 0.000 1.061 96 V CA 2.109 64.451 62.300 0.070 0.000 1.064 96 V CB -0.888 30.956 31.823 0.035 0.000 0.670 96 V HN 0.629 nan 8.190 nan 0.000 0.461 97 E N 0.320 120.606 120.200 0.144 0.000 2.110 97 E HA -0.238 4.115 4.350 0.005 0.000 0.193 97 E C 2.229 178.922 176.600 0.155 0.000 0.988 97 E CA 1.164 57.670 56.400 0.178 0.000 0.804 97 E CB -0.001 29.824 29.700 0.210 0.000 0.745 97 E HN 0.593 nan 8.360 nan 0.000 0.458 98 K N 0.001 120.471 120.400 0.116 0.000 2.148 98 K HA -0.087 4.236 4.320 0.005 0.000 0.204 98 K C 2.285 178.935 176.600 0.083 0.000 1.050 98 K CA 0.876 57.216 56.287 0.089 0.000 0.942 98 K CB -0.010 32.533 32.500 0.071 0.000 0.724 98 K HN 0.061 nan 8.250 nan 0.000 0.446 99 R N -0.130 120.431 120.500 0.101 0.000 2.090 99 R HA -0.092 4.251 4.340 0.005 0.000 0.228 99 R C 2.214 178.589 176.300 0.125 0.000 1.110 99 R CA 1.154 57.312 56.100 0.097 0.000 0.973 99 R CB -0.317 30.036 30.300 0.090 0.000 0.869 99 R HN 0.170 nan 8.270 nan 0.000 0.440 100 F N 1.812 121.762 119.950 0.000 0.000 2.102 100 F HA -0.150 4.381 4.527 0.006 0.000 0.298 100 F C 1.871 177.670 175.800 -0.001 0.000 1.105 100 F CA 1.397 59.384 58.000 -0.022 0.000 1.239 100 F CB -0.377 38.487 39.000 -0.226 0.000 0.991 100 F HN -0.119 nan 8.300 nan 0.000 0.474 101 L N 0.008 121.113 121.223 -0.196 0.000 2.083 101 L HA -0.187 4.157 4.340 0.005 0.000 0.209 101 L C 2.771 179.551 176.870 -0.150 0.000 1.083 101 L CA 1.173 55.864 54.840 -0.249 0.000 0.752 101 L CB -1.244 40.784 42.059 -0.053 0.000 0.899 101 L HN 0.272 nan 8.230 nan 0.000 0.433 102 A N -0.180 122.611 122.820 -0.049 0.000 1.969 102 A HA -0.187 4.136 4.320 0.005 0.000 0.218 102 A C 2.182 179.776 177.584 0.018 0.000 1.169 102 A CA 1.312 53.350 52.037 0.003 0.000 0.635 102 A CB -0.481 18.544 19.000 0.043 0.000 0.810 102 A HN 0.323 nan 8.150 nan 0.000 0.445 103 L N -0.119 121.105 121.223 0.001 0.000 2.027 103 L HA -0.053 4.290 4.340 0.005 0.000 0.206 103 L C 2.193 179.142 176.870 0.132 0.000 1.074 103 L CA 1.655 56.534 54.840 0.065 0.000 0.745 103 L CB -0.567 41.566 42.059 0.123 0.000 0.898 103 L HN 0.392 nan 8.230 nan 0.000 0.433 104 L N -0.702 120.485 121.223 -0.060 0.000 2.191 104 L HA -0.187 4.156 4.340 0.005 0.000 0.212 104 L C 2.051 178.876 176.870 -0.075 0.000 1.103 104 L CA 1.273 56.042 54.840 -0.119 0.000 0.769 104 L CB -0.554 41.298 42.059 -0.345 0.000 0.908 104 L HN 0.378 nan 8.230 nan 0.000 0.438 105 E N 0.190 120.375 120.200 -0.025 0.000 2.489 105 E HA 0.151 4.504 4.350 0.005 0.000 0.193 105 E C 0.781 177.432 176.600 0.087 0.000 1.057 105 E CA -0.106 56.294 56.400 0.000 0.000 0.866 105 E CB 0.218 29.912 29.700 -0.009 0.000 0.916 105 E HN 0.378 nan 8.360 nan 0.000 0.500 106 A N 2.496 125.419 122.820 0.172 0.000 2.511 106 A HA 0.122 4.445 4.320 0.005 0.000 0.242 106 A C 0.027 177.795 177.584 0.306 0.000 1.069 106 A CA -0.368 51.794 52.037 0.208 0.000 0.763 106 A CB 0.125 19.227 19.000 0.171 0.000 1.001 106 A HN 0.145 nan 8.150 nan 0.000 0.498 107 D N 1.253 121.798 120.400 0.242 0.000 2.539 107 D HA 0.277 4.920 4.640 0.005 0.000 0.276 107 D C 1.043 177.546 176.300 0.338 0.000 1.206 107 D CA -0.637 53.543 54.000 0.299 0.000 1.081 107 D CB 0.268 41.168 40.800 0.167 0.000 1.142 107 D HN 0.413 nan 8.370 nan 0.000 0.595 108 R N -0.693 119.969 120.500 0.271 0.000 2.139 108 R HA -0.114 4.229 4.340 0.005 0.000 0.243 108 R C 0.649 177.006 176.300 0.094 0.000 1.145 108 R CA 1.613 57.780 56.100 0.112 0.000 0.976 108 R CB -0.318 29.853 30.300 -0.214 0.000 0.866 108 R HN 0.528 nan 8.270 nan 0.000 0.449 109 D N -0.226 120.219 120.400 0.075 0.000 2.349 109 D HA -0.049 4.594 4.640 0.005 0.000 0.215 109 D C 1.325 177.670 176.300 0.076 0.000 1.016 109 D CA 0.807 54.839 54.000 0.054 0.000 0.870 109 D CB 0.373 41.189 40.800 0.026 0.000 0.917 109 D HN 0.414 nan 8.370 nan 0.000 0.524 110 Q N -0.441 119.426 119.800 0.113 0.000 2.369 110 Q HA 0.117 4.460 4.340 0.005 0.000 0.254 110 Q C 1.831 177.914 176.000 0.139 0.000 0.858 110 Q CA -0.294 55.592 55.803 0.138 0.000 0.961 110 Q CB 0.611 29.430 28.738 0.136 0.000 1.119 110 Q HN 0.019 nan 8.270 nan 0.000 0.538 111 I N 2.027 122.650 120.570 0.088 0.000 2.151 111 I HA -0.303 3.870 4.170 0.005 0.000 0.243 111 I C 2.099 178.177 176.117 -0.066 0.000 1.080 111 I CA 1.808 63.066 61.300 -0.070 0.000 1.339 111 I CB -0.444 37.423 38.000 -0.221 0.000 1.039 111 I HN 0.183 nan 8.210 nan 0.000 0.409 112 A N -0.179 122.658 122.820 0.028 0.000 1.877 112 A HA -0.262 4.061 4.320 0.005 0.000 0.216 112 A C 2.353 179.987 177.584 0.082 0.000 1.186 112 A CA 1.996 54.061 52.037 0.047 0.000 0.620 112 A CB -1.397 17.658 19.000 0.091 0.000 0.822 112 A HN 0.546 nan 8.150 nan 0.000 0.443 113 F N 0.662 120.608 119.950 -0.005 0.000 2.102 113 F HA -0.142 4.388 4.527 0.004 0.000 0.298 113 F C 2.387 178.188 175.800 0.001 0.000 1.105 113 F CA 1.938 59.938 58.000 0.001 0.000 1.239 113 F CB -0.287 38.715 39.000 0.003 0.000 0.991 113 F HN 0.103 nan 8.300 nan 0.000 0.474 114 R N -0.363 120.106 120.500 -0.053 0.000 2.115 114 R HA -0.118 4.226 4.340 0.005 0.000 0.230 114 R C 2.077 178.291 176.300 -0.143 0.000 1.111 114 R CA 1.278 57.288 56.100 -0.149 0.000 0.976 114 R CB -0.608 29.700 30.300 0.014 0.000 0.870 114 R HN 0.326 nan 8.270 nan 0.000 0.445 115 L N 1.081 122.234 121.223 -0.116 0.000 2.109 115 L HA -0.086 4.257 4.340 0.005 0.000 0.207 115 L C 2.451 179.284 176.870 -0.063 0.000 1.086 115 L CA 1.568 56.362 54.840 -0.076 0.000 0.760 115 L CB -0.397 41.599 42.059 -0.105 0.000 0.910 115 L HN 0.003 nan 8.230 nan 0.000 0.437 116 R N -0.510 119.933 120.500 -0.096 0.000 2.081 116 R HA -0.223 4.120 4.340 0.005 0.000 0.235 116 R C 2.243 178.461 176.300 -0.136 0.000 1.131 116 R CA 2.023 58.074 56.100 -0.082 0.000 0.960 116 R CB -0.402 29.852 30.300 -0.077 0.000 0.856 116 R HN 0.600 nan 8.270 nan 0.000 0.436 117 Q N -0.207 119.426 119.800 -0.277 0.000 2.084 117 Q HA -0.130 4.213 4.340 0.005 0.000 0.202 117 Q C 1.884 177.809 176.000 -0.124 0.000 0.978 117 Q CA 1.787 57.429 55.803 -0.269 0.000 0.844 117 Q CB -0.104 28.355 28.738 -0.464 0.000 0.898 117 Q HN 0.450 nan 8.270 nan 0.000 0.426 118 A N -0.140 122.632 122.820 -0.080 0.000 1.898 118 A HA -0.106 4.217 4.320 0.005 0.000 0.216 118 A C 2.177 179.757 177.584 -0.008 0.000 1.181 118 A CA 1.409 53.442 52.037 -0.006 0.000 0.620 118 A CB -0.609 18.426 19.000 0.058 0.000 0.819 118 A HN 0.302 nan 8.150 nan 0.000 0.442 119 V N -0.182 119.727 119.914 -0.008 0.000 2.427 119 V HA -0.202 3.921 4.120 0.005 0.000 0.248 119 V C 2.976 179.072 176.094 0.003 0.000 1.051 119 V CA 1.794 64.097 62.300 0.004 0.000 1.048 119 V CB -1.071 30.785 31.823 0.055 0.000 0.666 119 V HN 0.593 nan 8.190 nan 0.000 0.456 120 A N -0.533 122.280 122.820 -0.010 0.000 2.067 120 A HA -0.113 4.210 4.320 0.005 0.000 0.219 120 A C 2.091 179.663 177.584 -0.019 0.000 1.158 120 A CA 1.558 53.587 52.037 -0.013 0.000 0.661 120 A CB -0.369 18.614 19.000 -0.029 0.000 0.801 120 A HN 0.450 nan 8.150 nan 0.000 0.452 121 L N 0.132 121.340 121.223 -0.025 0.000 2.131 121 L HA 0.080 4.424 4.340 0.005 0.000 0.206 121 L C 1.273 178.128 176.870 -0.026 0.000 1.087 121 L CA 1.215 56.041 54.840 -0.023 0.000 0.767 121 L CB -0.360 41.689 42.059 -0.016 0.000 0.917 121 L HN 0.322 nan 8.230 nan 0.000 0.441 122 V N -1.140 118.757 119.914 -0.029 0.000 3.051 122 V HA 0.277 4.401 4.120 0.005 0.000 0.306 122 V C 0.010 176.079 176.094 -0.041 0.000 1.083 122 V CA -0.903 61.371 62.300 -0.043 0.000 1.104 122 V CB 0.448 32.236 31.823 -0.059 0.000 1.027 122 V HN 0.211 nan 8.190 nan 0.000 0.483 123 E N 2.037 122.207 120.200 -0.050 0.000 2.231 123 E HA 0.611 4.964 4.350 0.005 0.000 0.277 123 E C 0.557 177.129 176.600 -0.047 0.000 0.999 123 E CA 0.577 56.951 56.400 -0.044 0.000 0.827 123 E CB 1.133 30.805 29.700 -0.048 0.000 1.101 123 E HN 1.579 nan 8.360 nan 0.000 0.393 124 G N 1.694 110.473 108.800 -0.036 0.000 2.741 124 G HA2 -0.117 3.846 3.960 0.005 0.000 0.222 124 G HA3 -0.117 3.846 3.960 0.005 0.000 0.222 124 G C 0.256 175.133 174.900 -0.040 0.000 1.364 124 G CA -0.561 44.517 45.100 -0.038 0.000 0.866 124 G HN 0.725 nan 8.290 nan 0.000 0.555 125 G N -0.873 107.899 108.800 -0.047 0.000 2.537 125 G HA2 0.804 4.767 3.960 0.005 0.000 0.273 125 G HA3 0.804 4.767 3.960 0.005 0.000 0.273 125 G C 0.331 175.140 174.900 -0.152 0.000 1.189 125 G CA 0.043 45.113 45.100 -0.049 0.000 0.881 125 G HN 1.783 nan 8.290 nan 0.000 0.535 126 I N -2.590 117.819 120.570 -0.269 0.000 3.264 126 I HA 0.504 4.677 4.170 0.005 0.000 0.315 126 I C -1.303 174.517 176.117 -0.496 0.000 1.154 126 I CA -1.234 59.817 61.300 -0.416 0.000 0.962 126 I CB 2.599 40.289 38.000 -0.517 0.000 1.265 126 I HN 0.261 nan 8.210 nan 0.000 0.463 127 D N 1.754 121.921 120.400 -0.388 0.000 2.374 127 D HA 0.230 4.873 4.640 0.005 0.000 0.240 127 D C 0.280 176.557 176.300 -0.038 0.000 1.229 127 D CA 0.064 53.952 54.000 -0.186 0.000 0.895 127 D CB 0.333 41.072 40.800 -0.101 0.000 1.046 127 D HN 0.486 nan 8.370 nan 0.000 0.498 128 F N 2.150 122.355 119.950 0.425 0.000 2.558 128 F HA 0.034 4.565 4.527 0.005 0.000 0.298 128 F C 2.334 178.238 175.800 0.174 0.000 1.119 128 F CA 0.433 58.595 58.000 0.270 0.000 1.451 128 F CB -0.119 39.069 39.000 0.312 0.000 1.091 128 F HN 0.484 nan 8.300 nan 0.000 0.563 129 A N 0.101 123.113 122.820 0.321 0.000 1.872 129 A HA -0.158 4.165 4.320 0.005 0.000 0.214 129 A C 2.222 179.916 177.584 0.183 0.000 1.187 129 A CA 1.482 53.635 52.037 0.194 0.000 0.614 129 A CB -0.499 18.595 19.000 0.156 0.000 0.826 129 A HN 0.206 nan 8.150 nan 0.000 0.442 130 R N -0.360 120.246 120.500 0.177 0.000 2.115 130 R HA -0.045 4.298 4.340 0.005 0.000 0.230 130 R C 1.798 178.209 176.300 0.184 0.000 1.111 130 R CA 1.407 57.601 56.100 0.157 0.000 0.976 130 R CB -1.009 29.356 30.300 0.109 0.000 0.870 130 R HN 0.415 nan 8.270 nan 0.000 0.445 131 L N 0.056 121.373 121.223 0.156 0.000 2.012 131 L HA -0.078 4.266 4.340 0.005 0.000 0.210 131 L C 1.938 178.919 176.870 0.186 0.000 1.073 131 L CA 1.701 56.655 54.840 0.190 0.000 0.748 131 L CB -0.812 41.320 42.059 0.122 0.000 0.891 131 L HN 0.357 nan 8.230 nan 0.000 0.431 132 L N -0.632 120.675 121.223 0.141 0.000 2.027 132 L HA -0.152 4.191 4.340 0.005 0.000 0.206 132 L C 2.094 178.988 176.870 0.040 0.000 1.074 132 L CA 1.806 56.661 54.840 0.026 0.000 0.745 132 L CB -1.046 40.979 42.059 -0.057 0.000 0.898 132 L HN 0.298 nan 8.230 nan 0.000 0.433 133 D N -0.108 120.356 120.400 0.106 0.000 2.149 133 D HA -0.189 4.454 4.640 0.005 0.000 0.198 133 D C 1.672 178.065 176.300 0.156 0.000 0.990 133 D CA 1.496 55.578 54.000 0.136 0.000 0.839 133 D CB -0.084 40.811 40.800 0.160 0.000 0.948 133 D HN 0.452 nan 8.370 nan 0.000 0.460 134 D N 0.126 120.648 120.400 0.204 0.000 2.123 134 D HA -0.089 4.554 4.640 0.005 0.000 0.200 134 D C 2.161 178.560 176.300 0.166 0.000 0.976 134 D CA 0.160 54.301 54.000 0.235 0.000 0.831 134 D CB -0.337 40.758 40.800 0.492 0.000 0.974 134 D HN 0.114 nan 8.370 nan 0.000 0.469 135 L N 0.797 122.091 121.223 0.118 0.000 2.083 135 L HA -0.075 4.269 4.340 0.005 0.000 0.209 135 L C 2.095 178.974 176.870 0.015 0.000 1.083 135 L CA 1.236 56.070 54.840 -0.010 0.000 0.752 135 L CB -0.521 41.494 42.059 -0.074 0.000 0.899 135 L HN 0.006 nan 8.230 nan 0.000 0.433 136 L N -0.898 120.355 121.223 0.050 0.000 2.191 136 L HA -0.166 4.178 4.340 0.005 0.000 0.212 136 L C 1.939 178.891 176.870 0.137 0.000 1.103 136 L CA 1.110 56.014 54.840 0.108 0.000 0.769 136 L CB -0.287 41.850 42.059 0.131 0.000 0.908 136 L HN 0.244 nan 8.230 nan 0.000 0.438 137 R N -1.650 118.902 120.500 0.087 0.000 2.468 137 R HA -0.026 4.317 4.340 0.005 0.000 0.280 137 R C 1.556 177.781 176.300 -0.124 0.000 0.963 137 R CA -0.266 55.862 56.100 0.048 0.000 1.083 137 R CB -0.014 30.337 30.300 0.086 0.000 1.200 137 R HN 0.401 nan 8.270 nan 0.000 0.541 138 W N 0.598 121.640 121.300 -0.430 0.000 2.350 138 W HA -0.150 4.512 4.660 0.003 0.000 0.289 138 W C -0.170 175.910 176.519 -0.733 0.000 1.215 138 W CA 1.242 58.154 57.345 -0.722 0.000 1.236 138 W CB 0.075 28.936 29.460 -0.998 0.000 1.130 138 W HN 0.066 nan 8.180 nan 0.000 0.541 139 F N 0.830 120.827 119.950 0.077 0.000 2.663 139 F HA 0.133 4.662 4.527 0.004 0.000 0.299 139 F C 1.210 176.995 175.800 -0.025 0.000 1.143 139 F CA 0.054 58.068 58.000 0.022 0.000 1.387 139 F CB -1.049 38.007 39.000 0.093 0.000 1.019 139 F HN -0.371 nan 8.300 nan 0.000 0.523 140 S N 1.595 117.302 115.700 0.011 0.000 2.549 140 S HA 0.097 4.570 4.470 0.005 0.000 0.283 140 S C -1.208 173.398 174.600 0.010 0.000 1.320 140 S CA -1.076 57.151 58.200 0.046 0.000 1.058 140 S CB 1.000 64.251 63.200 0.084 0.000 0.882 140 S HN -0.014 nan 8.310 nan 0.000 0.498 141 P HA -0.112 nan 4.420 nan 0.000 0.217 141 P C 0.794 178.089 177.300 -0.008 0.000 1.148 141 P CA 1.302 64.412 63.100 0.017 0.000 0.828 141 P CB 0.070 31.785 31.700 0.026 0.000 0.783 142 E N -0.739 119.470 120.200 0.015 0.000 2.268 142 E HA -0.056 4.298 4.350 0.005 0.000 0.195 142 E C 0.285 176.861 176.600 -0.041 0.000 0.995 142 E CA 0.196 56.605 56.400 0.014 0.000 0.836 142 E CB -0.339 29.406 29.700 0.076 0.000 0.763 142 E HN 0.138 nan 8.360 nan 0.000 0.491 143 R N -0.145 120.279 120.500 -0.127 0.000 3.422 143 R HA -0.224 4.119 4.340 0.005 0.000 0.267 143 R C 0.709 176.840 176.300 -0.281 0.000 1.074 143 R CA 0.760 56.673 56.100 -0.310 0.000 0.718 143 R CB -2.566 27.563 30.300 -0.286 0.000 1.157 143 R HN 0.618 nan 8.270 nan 0.000 0.440 144 H N -2.932 116.026 119.070 -0.187 0.000 2.423 144 H HA 0.035 4.595 4.556 0.006 0.000 0.297 144 H C 1.689 176.931 175.328 -0.142 0.000 1.075 144 H CA 1.206 57.180 56.048 -0.124 0.000 1.342 144 H CB -0.018 29.705 29.762 -0.065 0.000 1.395 144 H HN 0.097 nan 8.280 nan 0.000 0.530 145 V N 1.024 120.480 119.914 -0.763 0.000 2.295 145 V HA -0.261 3.862 4.120 0.005 0.000 0.246 145 V C 2.334 178.108 176.094 -0.534 0.000 1.049 145 V CA 2.138 64.115 62.300 -0.538 0.000 1.024 145 V CB -0.622 30.798 31.823 -0.671 0.000 0.648 145 V HN 0.368 nan 8.190 nan 0.000 0.447 146 Q N 0.357 119.696 119.800 -0.770 0.000 2.096 146 Q HA -0.124 4.219 4.340 0.005 0.000 0.204 146 Q C 2.318 178.201 176.000 -0.196 0.000 0.982 146 Q CA 2.016 57.425 55.803 -0.656 0.000 0.850 146 Q CB -0.720 27.572 28.738 -0.742 0.000 0.901 146 Q HN 0.657 nan 8.270 nan 0.000 0.422 147 A N 0.486 123.227 122.820 -0.132 0.000 1.930 147 A HA -0.188 4.136 4.320 0.005 0.000 0.217 147 A C 2.049 179.711 177.584 0.130 0.000 1.175 147 A CA 1.442 53.488 52.037 0.016 0.000 0.627 147 A CB -0.416 18.590 19.000 0.010 0.000 0.815 147 A HN 0.223 nan 8.150 nan 0.000 0.443 148 R N -1.771 118.818 120.500 0.149 0.000 2.115 148 R HA -0.163 4.180 4.340 0.005 0.000 0.230 148 R C 1.834 178.364 176.300 0.384 0.000 1.111 148 R CA 1.381 57.625 56.100 0.241 0.000 0.976 148 R CB -0.250 30.201 30.300 0.251 0.000 0.870 148 R HN 0.674 nan 8.270 nan 0.000 0.445 149 W N 0.407 121.783 121.300 0.127 0.000 2.358 149 W HA -0.018 4.645 4.660 0.005 0.000 0.303 149 W C 2.345 179.095 176.519 0.385 0.000 1.208 149 W CA 1.181 58.675 57.345 0.248 0.000 1.274 149 W CB -0.850 28.780 29.460 0.283 0.000 1.138 149 W HN 0.195 nan 8.180 nan 0.000 0.515 150 A N 0.070 123.239 122.820 0.582 0.000 1.933 150 A HA -0.210 4.113 4.320 0.005 0.000 0.218 150 A C 2.148 180.029 177.584 0.495 0.000 1.175 150 A CA 1.924 54.320 52.037 0.599 0.000 0.628 150 A CB -0.828 18.434 19.000 0.436 0.000 0.814 150 A HN 0.300 nan 8.150 nan 0.000 0.444 151 R N -0.070 120.630 120.500 0.333 0.000 2.081 151 R HA -0.161 4.182 4.340 0.005 0.000 0.235 151 R C 1.994 178.380 176.300 0.145 0.000 1.131 151 R CA 1.796 58.031 56.100 0.225 0.000 0.960 151 R CB -0.261 30.133 30.300 0.157 0.000 0.856 151 R HN 0.711 nan 8.270 nan 0.000 0.436 152 E N -0.838 119.437 120.200 0.125 0.000 2.072 152 E HA -0.234 4.119 4.350 0.005 0.000 0.191 152 E C 1.739 178.269 176.600 -0.117 0.000 0.985 152 E CA 1.299 57.691 56.400 -0.013 0.000 0.801 152 E CB -0.257 29.420 29.700 -0.040 0.000 0.750 152 E HN 0.386 nan 8.360 nan 0.000 0.452 153 Y N 0.422 120.588 120.300 -0.224 0.000 2.109 153 Y HA -0.271 4.283 4.550 0.007 0.000 0.285 153 Y C 1.828 177.418 175.900 -0.517 0.000 1.131 153 Y CA 1.637 59.443 58.100 -0.490 0.000 1.121 153 Y CB -0.324 37.591 38.460 -0.908 0.000 0.987 153 Y HN -0.009 nan 8.280 nan 0.000 0.495 154 Y N -0.293 120.123 120.300 0.192 0.000 2.509 154 Y HA 0.036 4.588 4.550 0.004 0.000 0.293 154 Y C 2.488 178.300 175.900 -0.146 0.000 1.133 154 Y CA 0.927 59.076 58.100 0.081 0.000 1.283 154 Y CB -0.855 37.718 38.460 0.188 0.000 1.001 154 Y HN 0.230 nan 8.280 nan 0.000 0.555 155 G N -0.381 108.363 108.800 -0.094 0.000 2.494 155 G HA2 0.133 4.096 3.960 0.005 0.000 0.216 155 G HA3 0.133 4.096 3.960 0.005 0.000 0.216 155 G C 1.058 175.720 174.900 -0.397 0.000 1.140 155 G CA 0.449 45.448 45.100 -0.167 0.000 0.801 155 G HN 0.400 nan 8.290 nan 0.000 0.536 156 A N 0.000 122.398 122.820 -0.703 0.000 2.254 156 A HA 0.000 4.323 4.320 0.005 0.000 0.244 156 A CA 0.000 51.381 52.037 -1.093 0.000 0.836 156 A CB 0.000 18.226 19.000 -1.290 0.000 0.831 156 A HN 0.000 nan 8.150 nan 0.000 0.486