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 1lfl_1_Q DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.101 176.094 0.011 0.000 1.182 1 V CA 0.000 62.300 62.300 0.001 0.000 1.235 1 V CB 0.000 31.832 31.823 0.015 0.000 1.184 2 H N 1.791 120.842 119.070 -0.032 0.000 3.563 2 H HA 0.492 5.048 4.556 0.000 0.000 0.219 2 H C -0.668 174.638 175.328 -0.038 0.000 1.771 2 H CA 0.476 56.506 56.048 -0.030 0.000 1.458 2 H CB -0.812 28.936 29.762 -0.022 0.000 1.796 2 H HN 0.399 nan 8.280 nan 0.000 0.652 3 L N 2.339 123.568 121.223 0.010 0.000 2.325 3 L HA 0.235 4.575 4.340 0.000 0.000 0.278 3 L C 0.836 177.687 176.870 -0.030 0.000 1.023 3 L CA -0.793 54.050 54.840 0.006 0.000 0.811 3 L CB 1.942 43.975 42.059 -0.044 0.000 1.249 3 L HN 0.365 nan 8.230 nan 0.000 0.431 4 T N -1.741 112.810 114.554 -0.005 0.000 2.934 4 T HA 0.362 4.712 4.350 0.000 0.000 0.283 4 T C -1.766 172.915 174.700 -0.032 0.000 1.005 4 T CA -1.913 60.176 62.100 -0.018 0.000 1.041 4 T CB 1.697 70.571 68.868 0.010 0.000 1.042 4 T HN 0.425 nan 8.240 nan 0.000 0.505 5 P HA -0.094 nan 4.420 nan 0.000 0.225 5 P C 0.975 178.259 177.300 -0.028 0.000 1.148 5 P CA 0.911 63.991 63.100 -0.033 0.000 0.779 5 P CB 0.198 31.881 31.700 -0.029 0.000 0.780 6 E N 0.694 120.881 120.200 -0.022 0.000 2.204 6 E HA -0.137 4.213 4.350 0.000 0.000 0.194 6 E C 1.736 178.318 176.600 -0.029 0.000 0.989 6 E CA 1.022 57.410 56.400 -0.020 0.000 0.824 6 E CB -0.367 29.325 29.700 -0.014 0.000 0.756 6 E HN 0.503 nan 8.360 nan 0.000 0.477 7 E N 0.887 121.065 120.200 -0.037 0.000 2.132 7 E HA 0.015 4.365 4.350 0.000 0.000 0.193 7 E C 2.037 178.588 176.600 -0.082 0.000 0.951 7 E CA 0.097 56.461 56.400 -0.060 0.000 0.843 7 E CB 0.092 29.757 29.700 -0.058 0.000 0.807 7 E HN 0.017 nan 8.360 nan 0.000 0.467 8 K N 1.216 121.572 120.400 -0.073 0.000 2.089 8 K HA -0.209 4.111 4.320 0.000 0.000 0.210 8 K C 2.213 178.776 176.600 -0.062 0.000 1.048 8 K CA 1.953 58.192 56.287 -0.079 0.000 0.926 8 K CB -0.083 32.378 32.500 -0.065 0.000 0.714 8 K HN 0.111 nan 8.250 nan 0.000 0.448 9 S N -0.267 115.409 115.700 -0.041 0.000 2.423 9 S HA -0.040 4.430 4.470 0.000 0.000 0.231 9 S C 2.077 176.669 174.600 -0.013 0.000 1.014 9 S CA 0.738 58.926 58.200 -0.020 0.000 0.965 9 S CB -0.084 63.108 63.200 -0.013 0.000 0.785 9 S HN 0.406 nan 8.310 nan 0.000 0.495 10 A N 1.575 124.377 122.820 -0.031 0.000 1.897 10 A HA 0.180 4.500 4.320 0.000 0.000 0.215 10 A C 2.369 179.945 177.584 -0.013 0.000 1.181 10 A CA 1.285 53.311 52.037 -0.019 0.000 0.620 10 A CB -0.972 18.007 19.000 -0.035 0.000 0.821 10 A HN 0.405 nan 8.150 nan 0.000 0.443 11 V N -0.261 119.584 119.914 -0.114 0.000 2.358 11 V HA -0.204 3.916 4.120 0.000 0.000 0.246 11 V C 2.720 178.841 176.094 0.046 0.000 1.047 11 V CA 2.469 64.642 62.300 -0.212 0.000 1.035 11 V CB -1.130 30.436 31.823 -0.429 0.000 0.658 11 V HN 0.579 nan 8.190 nan 0.000 0.452 12 T N 0.148 114.722 114.554 0.032 0.000 2.857 12 T HA 0.006 4.356 4.350 0.000 0.000 0.266 12 T C 1.240 176.030 174.700 0.151 0.000 1.048 12 T CA 1.232 63.398 62.100 0.109 0.000 1.139 12 T CB -0.259 68.638 68.868 0.049 0.000 0.874 12 T HN 0.488 nan 8.240 nan 0.000 0.455 13 A N 1.331 124.208 122.820 0.096 0.000 3.168 13 A HA 0.588 4.908 4.320 0.000 0.000 0.260 13 A C 0.818 178.451 177.584 0.081 0.000 1.598 13 A CA -0.128 51.960 52.037 0.085 0.000 1.285 13 A CB -0.407 18.624 19.000 0.051 0.000 1.149 13 A HN 0.383 nan 8.150 nan 0.000 0.630 14 L N -1.507 119.787 121.223 0.119 0.000 1.835 14 L HA 0.050 4.390 4.340 0.000 0.000 0.207 14 L C 1.270 178.199 176.870 0.099 0.000 1.220 14 L CA 0.431 55.268 54.840 -0.005 0.000 1.307 14 L CB -0.953 41.110 42.059 0.006 0.000 2.618 14 L HN 0.776 nan 8.230 nan 0.000 0.514 15 W N 1.874 123.228 121.300 0.091 0.000 2.436 15 W HA -0.045 4.615 4.660 0.000 0.000 0.284 15 W C 1.559 178.154 176.519 0.127 0.000 1.225 15 W CA 1.611 59.044 57.345 0.146 0.000 1.271 15 W CB -0.075 29.500 29.460 0.192 0.000 1.114 15 W HN 0.299 nan 8.180 nan 0.000 0.559 16 G N 1.238 110.172 108.800 0.223 0.000 2.485 16 G HA2 -0.312 3.648 3.960 0.000 0.000 0.221 16 G HA3 -0.312 3.648 3.960 0.000 0.000 0.221 16 G C 0.929 175.855 174.900 0.043 0.000 1.115 16 G CA 1.057 46.229 45.100 0.120 0.000 0.751 16 G HN 0.416 nan 8.290 nan 0.000 0.567 17 K N -0.371 120.073 120.400 0.073 0.000 2.901 17 K HA 0.615 4.935 4.320 0.000 0.000 0.199 17 K C -1.235 175.447 176.600 0.136 0.000 1.140 17 K CA -0.554 55.793 56.287 0.099 0.000 1.030 17 K CB 1.379 33.980 32.500 0.168 0.000 1.437 17 K HN -0.037 nan 8.250 nan 0.000 0.552 18 V N 1.661 121.526 119.914 -0.082 0.000 2.588 18 V HA 0.167 4.287 4.120 0.000 0.000 0.304 18 V C -0.467 175.467 176.094 -0.266 0.000 1.042 18 V CA -1.060 61.119 62.300 -0.202 0.000 0.877 18 V CB 1.743 33.212 31.823 -0.591 0.000 0.996 18 V HN 0.625 nan 8.190 nan 0.000 0.425 19 N N 3.965 122.529 118.700 -0.227 0.000 2.410 19 N HA 0.016 4.756 4.740 0.000 0.000 0.281 19 N C 1.151 176.527 175.510 -0.223 0.000 1.241 19 N CA 0.169 53.111 53.050 -0.180 0.000 0.998 19 N CB 1.235 39.647 38.487 -0.124 0.000 1.376 19 N HN 0.504 nan 8.380 nan 0.000 0.490 20 V N 2.532 122.329 119.914 -0.196 0.000 2.324 20 V HA -0.267 3.854 4.120 0.000 0.000 0.250 20 V C 1.780 177.812 176.094 -0.103 0.000 1.060 20 V CA 1.668 63.875 62.300 -0.155 0.000 1.042 20 V CB -0.296 31.479 31.823 -0.081 0.000 0.650 20 V HN 0.532 nan 8.190 nan 0.000 0.450 21 D N -0.282 120.067 120.400 -0.083 0.000 2.084 21 D HA -0.180 4.460 4.640 0.000 0.000 0.194 21 D C 2.206 178.463 176.300 -0.072 0.000 0.990 21 D CA 1.756 55.721 54.000 -0.059 0.000 0.826 21 D CB -0.070 40.703 40.800 -0.045 0.000 0.971 21 D HN 0.651 nan 8.370 nan 0.000 0.453 22 E N 0.671 120.813 120.200 -0.097 0.000 2.028 22 E HA -0.123 4.227 4.350 0.000 0.000 0.190 22 E C 2.278 178.788 176.600 -0.150 0.000 0.984 22 E CA 0.739 57.077 56.400 -0.104 0.000 0.800 22 E CB 0.177 29.822 29.700 -0.090 0.000 0.758 22 E HN -0.044 nan 8.360 nan 0.000 0.448 23 V N 0.971 120.737 119.914 -0.247 0.000 2.332 23 V HA -0.234 3.886 4.120 0.000 0.000 0.248 23 V C 2.484 178.478 176.094 -0.167 0.000 1.055 23 V CA 1.976 64.105 62.300 -0.285 0.000 1.038 23 V CB -1.118 30.466 31.823 -0.399 0.000 0.651 23 V HN 0.509 nan 8.190 nan 0.000 0.450 24 G N -0.175 108.553 108.800 -0.120 0.000 2.443 24 G HA2 -0.088 3.872 3.960 0.000 0.000 0.219 24 G HA3 -0.088 3.872 3.960 0.000 0.000 0.219 24 G C 1.535 176.404 174.900 -0.052 0.000 1.131 24 G CA 0.864 45.924 45.100 -0.066 0.000 0.775 24 G HN 0.607 nan 8.290 nan 0.000 0.547 25 G N 0.082 108.851 108.800 -0.052 0.000 2.430 25 G HA2 -0.032 3.928 3.960 0.000 0.000 0.216 25 G HA3 -0.032 3.928 3.960 0.000 0.000 0.216 25 G C 1.462 176.337 174.900 -0.041 0.000 1.146 25 G CA 0.930 46.011 45.100 -0.031 0.000 0.793 25 G HN 0.516 nan 8.290 nan 0.000 0.537 26 E N 0.348 120.513 120.200 -0.059 0.000 2.072 26 E HA 0.067 4.417 4.350 0.000 0.000 0.190 26 E C 2.760 179.327 176.600 -0.055 0.000 0.982 26 E CA 0.764 57.133 56.400 -0.051 0.000 0.803 26 E CB -0.139 29.529 29.700 -0.052 0.000 0.755 26 E HN 0.290 nan 8.360 nan 0.000 0.453 27 A N 1.072 123.851 122.820 -0.069 0.000 1.865 27 A HA -0.197 4.123 4.320 0.000 0.000 0.217 27 A C 2.132 179.693 177.584 -0.038 0.000 1.191 27 A CA 1.354 53.355 52.037 -0.060 0.000 0.623 27 A CB -0.743 18.209 19.000 -0.080 0.000 0.826 27 A HN 0.362 nan 8.150 nan 0.000 0.444 28 L N -0.222 120.976 121.223 -0.042 0.000 2.093 28 L HA 0.022 4.362 4.340 0.000 0.000 0.208 28 L C 2.477 179.303 176.870 -0.074 0.000 1.085 28 L CA 1.913 56.721 54.840 -0.053 0.000 0.755 28 L CB -0.762 41.258 42.059 -0.065 0.000 0.904 28 L HN 0.352 nan 8.230 nan 0.000 0.435 29 G N -1.062 107.703 108.800 -0.059 0.000 2.402 29 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 29 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 29 G C 1.744 176.607 174.900 -0.062 0.000 1.162 29 G CA 0.570 45.635 45.100 -0.058 0.000 0.777 29 G HN 0.339 nan 8.290 nan 0.000 0.539 30 R N -0.570 119.896 120.500 -0.056 0.000 2.148 30 R HA 0.093 4.433 4.340 0.000 0.000 0.223 30 R C 2.382 178.643 176.300 -0.065 0.000 1.088 30 R CA 0.689 56.747 56.100 -0.069 0.000 0.985 30 R CB -0.345 29.917 30.300 -0.064 0.000 0.880 30 R HN 0.379 nan 8.270 nan 0.000 0.451 31 L N 0.602 121.816 121.223 -0.014 0.000 2.056 31 L HA -0.112 4.228 4.340 0.000 0.000 0.207 31 L C 1.706 178.576 176.870 -0.001 0.000 1.078 31 L CA 1.706 56.584 54.840 0.064 0.000 0.749 31 L CB -0.335 41.765 42.059 0.068 0.000 0.901 31 L HN 0.041 nan 8.230 nan 0.000 0.433 32 L N -1.155 120.036 121.223 -0.053 0.000 2.093 32 L HA -0.090 4.250 4.340 0.000 0.000 0.208 32 L C 2.457 179.265 176.870 -0.103 0.000 1.085 32 L CA 1.334 56.132 54.840 -0.071 0.000 0.755 32 L CB -0.851 41.159 42.059 -0.080 0.000 0.904 32 L HN 0.118 nan 8.230 nan 0.000 0.435 33 V N -1.728 118.117 119.914 -0.114 0.000 2.379 33 V HA -0.173 3.947 4.120 0.000 0.000 0.245 33 V C 2.280 178.248 176.094 -0.209 0.000 1.044 33 V CA 1.218 63.441 62.300 -0.128 0.000 1.036 33 V CB -0.258 31.499 31.823 -0.109 0.000 0.664 33 V HN 0.217 nan 8.190 nan 0.000 0.453 34 V N -1.708 118.012 119.914 -0.322 0.000 2.649 34 V HA -0.049 4.071 4.120 0.000 0.000 0.248 34 V C 0.874 176.438 176.094 -0.884 0.000 1.054 34 V CA 1.143 63.090 62.300 -0.589 0.000 1.073 34 V CB -0.489 30.883 31.823 -0.751 0.000 0.699 34 V HN 0.610 nan 8.190 nan 0.000 0.463 35 Y N 0.298 120.358 120.300 -0.401 0.000 2.525 35 Y HA 0.355 4.905 4.550 0.000 0.000 0.365 35 Y C -1.344 174.060 175.900 -0.826 0.000 0.929 35 Y CA -3.155 54.398 58.100 -0.912 0.000 1.196 35 Y CB -0.029 37.819 38.460 -1.020 0.000 1.232 35 Y HN 0.152 nan 8.280 nan 0.000 0.613 36 P HA -0.281 nan 4.420 nan 0.000 0.222 36 P C 1.177 178.473 177.300 -0.006 0.000 1.154 36 P CA 2.214 65.254 63.100 -0.100 0.000 0.874 36 P CB -0.124 31.579 31.700 0.006 0.000 0.787 37 W N 1.093 122.453 121.300 0.100 0.000 2.848 37 W HA 0.017 4.677 4.660 0.000 0.000 0.241 37 W C 1.280 177.848 176.519 0.082 0.000 1.289 37 W CA 1.318 58.699 57.345 0.059 0.000 1.396 37 W CB -2.212 27.281 29.460 0.055 0.000 1.138 37 W HN 0.002 nan 8.180 nan 0.000 0.677 38 T N -2.921 111.617 114.554 -0.027 0.000 3.065 38 T HA 0.020 4.370 4.350 0.000 0.000 0.252 38 T C 1.498 176.390 174.700 0.321 0.000 1.099 38 T CA 0.609 62.853 62.100 0.240 0.000 1.063 38 T CB -0.319 68.636 68.868 0.144 0.000 0.948 38 T HN 0.389 nan 8.240 nan 0.000 0.506 39 Q N 1.447 121.336 119.800 0.150 0.000 2.226 39 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 39 Q C 2.403 178.443 176.000 0.067 0.000 0.975 39 Q CA 1.387 57.285 55.803 0.158 0.000 0.866 39 Q CB -0.322 28.459 28.738 0.071 0.000 0.915 39 Q HN 0.745 nan 8.270 nan 0.000 0.440 40 R N 0.124 120.545 120.500 -0.130 0.000 2.119 40 R HA -0.182 4.158 4.340 0.000 0.000 0.246 40 R C 1.528 177.597 176.300 -0.386 0.000 1.146 40 R CA 1.998 57.904 56.100 -0.322 0.000 0.962 40 R CB -1.019 28.956 30.300 -0.541 0.000 0.863 40 R HN 0.178 nan 8.270 nan 0.000 0.442 41 F N -0.020 119.840 119.950 -0.150 0.000 2.546 41 F HA 0.085 4.612 4.527 0.000 0.000 0.298 41 F C 0.660 175.929 175.800 -0.885 0.000 1.120 41 F CA 0.370 58.061 58.000 -0.515 0.000 1.456 41 F CB 0.049 38.623 39.000 -0.711 0.000 1.088 41 F HN -0.062 nan 8.300 nan 0.000 0.572 42 F N -0.737 119.129 119.950 -0.139 0.000 2.850 42 F HA 0.256 4.783 4.527 0.000 0.000 0.329 42 F C 1.248 176.947 175.800 -0.168 0.000 1.182 42 F CA -0.609 57.129 58.000 -0.436 0.000 1.270 42 F CB -0.287 38.216 39.000 -0.829 0.000 0.979 42 F HN -0.169 nan 8.300 nan 0.000 0.506 43 E N -0.123 120.094 120.200 0.029 0.000 2.401 43 E HA -0.140 4.210 4.350 0.000 0.000 0.199 43 E C 2.027 178.696 176.600 0.116 0.000 1.023 43 E CA 0.773 57.211 56.400 0.063 0.000 0.859 43 E CB 0.074 29.781 29.700 0.012 0.000 0.780 43 E HN 0.317 nan 8.360 nan 0.000 0.523 44 S N -0.900 114.901 115.700 0.169 0.000 2.535 44 S HA 0.113 4.583 4.470 0.000 0.000 0.214 44 S C 1.367 176.198 174.600 0.385 0.000 0.980 44 S CA -0.385 57.953 58.200 0.229 0.000 0.907 44 S CB -0.182 63.141 63.200 0.205 0.000 0.790 44 S HN 0.198 nan 8.310 nan 0.000 0.510 45 F N 1.510 121.525 119.950 0.108 0.000 2.558 45 F HA 0.247 4.775 4.527 0.000 0.000 0.298 45 F C 1.908 177.746 175.800 0.064 0.000 1.119 45 F CA 0.245 58.303 58.000 0.098 0.000 1.451 45 F CB 0.289 39.369 39.000 0.135 0.000 1.091 45 F HN 0.529 nan 8.300 nan 0.000 0.563 46 G N 0.059 109.002 108.800 0.238 0.000 2.541 46 G HA2 -0.220 3.740 3.960 0.000 0.000 0.208 46 G HA3 -0.220 3.740 3.960 0.000 0.000 0.208 46 G C -1.349 173.619 174.900 0.113 0.000 1.191 46 G CA -0.440 44.741 45.100 0.134 0.000 1.217 46 G HN 0.044 nan 8.290 nan 0.000 0.566 47 D N 1.544 121.995 120.400 0.085 0.000 2.343 47 D HA 0.558 5.198 4.640 0.000 0.000 0.255 47 D C 0.911 177.251 176.300 0.067 0.000 1.187 47 D CA 0.071 54.109 54.000 0.064 0.000 0.875 47 D CB 0.429 41.255 40.800 0.043 0.000 1.136 47 D HN 0.474 nan 8.370 nan 0.000 0.469 48 L N 2.923 124.180 121.223 0.056 0.000 3.425 48 L HA 0.074 4.414 4.340 0.000 0.000 0.330 48 L C 1.451 178.338 176.870 0.027 0.000 1.317 48 L CA -0.187 54.680 54.840 0.044 0.000 0.940 48 L CB 0.338 42.431 42.059 0.057 0.000 1.378 48 L HN 0.295 nan 8.230 nan 0.000 0.611 49 S N -1.555 114.159 115.700 0.024 0.000 2.496 49 S HA 0.045 4.515 4.470 0.000 0.000 0.224 49 S C 0.940 175.544 174.600 0.007 0.000 0.996 49 S CA 0.582 58.792 58.200 0.016 0.000 0.927 49 S CB -0.205 63.005 63.200 0.016 0.000 0.774 49 S HN 0.505 nan 8.310 nan 0.000 0.524 50 T N -3.284 111.273 114.554 0.004 0.000 2.864 50 T HA 0.561 4.911 4.350 0.000 0.000 0.299 50 T C -2.841 171.853 174.700 -0.010 0.000 1.166 50 T CA -1.690 60.407 62.100 -0.004 0.000 1.007 50 T CB 1.462 70.328 68.868 -0.003 0.000 1.219 50 T HN -0.284 nan 8.240 nan 0.000 0.506 51 P HA -0.093 nan 4.420 nan 0.000 0.215 51 P C 1.087 178.376 177.300 -0.019 0.000 1.157 51 P CA 1.204 64.288 63.100 -0.027 0.000 0.874 51 P CB 0.027 31.706 31.700 -0.034 0.000 0.790 52 D N -0.734 119.658 120.400 -0.013 0.000 2.097 52 D HA -0.136 4.504 4.640 0.000 0.000 0.195 52 D C 1.973 178.272 176.300 -0.002 0.000 0.989 52 D CA 1.588 55.583 54.000 -0.008 0.000 0.827 52 D CB -0.626 40.170 40.800 -0.006 0.000 0.966 52 D HN 0.076 nan 8.370 nan 0.000 0.456 53 A N 1.045 123.866 122.820 0.002 0.000 1.908 53 A HA -0.149 4.171 4.320 0.000 0.000 0.218 53 A C 2.604 180.198 177.584 0.016 0.000 1.181 53 A CA 1.338 53.381 52.037 0.011 0.000 0.627 53 A CB -0.770 18.239 19.000 0.015 0.000 0.818 53 A HN 0.143 nan 8.150 nan 0.000 0.445 54 V N -0.135 119.784 119.914 0.008 0.000 2.307 54 V HA -0.268 3.852 4.120 0.000 0.000 0.245 54 V C 2.686 178.782 176.094 0.002 0.000 1.045 54 V CA 1.971 64.275 62.300 0.006 0.000 1.024 54 V CB -0.692 31.122 31.823 -0.014 0.000 0.651 54 V HN 0.492 nan 8.190 nan 0.000 0.449 55 M N 0.688 120.283 119.600 -0.007 0.000 2.132 55 M HA -0.032 4.448 4.480 0.000 0.000 0.263 55 M C 2.227 178.526 176.300 -0.002 0.000 1.065 55 M CA 2.072 57.366 55.300 -0.009 0.000 1.122 55 M CB -1.741 30.851 32.600 -0.014 0.000 1.365 55 M HN 0.442 nan 8.290 nan 0.000 0.411 56 G N 0.150 108.951 108.800 0.001 0.000 2.813 56 G HA2 -0.110 3.850 3.960 0.000 0.000 0.209 56 G HA3 -0.110 3.850 3.960 0.000 0.000 0.209 56 G C 0.706 175.611 174.900 0.008 0.000 1.150 56 G CA -0.197 44.904 45.100 0.002 0.000 0.785 56 G HN 0.422 nan 8.290 nan 0.000 0.535 57 N N 1.694 120.405 118.700 0.019 0.000 2.429 57 N HA 0.045 4.785 4.740 0.000 0.000 0.271 57 N C -0.995 174.528 175.510 0.021 0.000 1.272 57 N CA -1.369 51.699 53.050 0.030 0.000 0.921 57 N CB 1.746 40.272 38.487 0.064 0.000 1.128 57 N HN 0.040 nan 8.380 nan 0.000 0.481 58 P HA -0.146 nan 4.420 nan 0.000 0.223 58 P C 0.635 177.906 177.300 -0.048 0.000 1.144 58 P CA 1.025 64.114 63.100 -0.019 0.000 0.783 58 P CB 0.486 32.171 31.700 -0.026 0.000 0.771 59 K N -0.182 120.168 120.400 -0.084 0.000 2.076 59 K HA 0.013 4.333 4.320 0.000 0.000 0.204 59 K C 2.227 178.791 176.600 -0.059 0.000 1.051 59 K CA 0.696 56.814 56.287 -0.281 0.000 0.949 59 K CB -1.154 30.998 32.500 -0.579 0.000 0.726 59 K HN 0.108 nan 8.250 nan 0.000 0.443 60 V N 2.306 122.320 119.914 0.167 0.000 2.237 60 V HA -0.258 3.862 4.120 0.000 0.000 0.245 60 V C 2.301 178.482 176.094 0.144 0.000 1.046 60 V CA 1.790 64.231 62.300 0.236 0.000 1.007 60 V CB -0.491 31.397 31.823 0.108 0.000 0.638 60 V HN 0.315 nan 8.190 nan 0.000 0.445 61 K N 0.598 121.038 120.400 0.067 0.000 2.020 61 K HA -0.216 4.104 4.320 0.000 0.000 0.212 61 K C 2.329 178.958 176.600 0.049 0.000 1.050 61 K CA 1.737 58.045 56.287 0.035 0.000 0.929 61 K CB -0.601 31.905 32.500 0.010 0.000 0.714 61 K HN 0.467 nan 8.250 nan 0.000 0.443 62 A N 1.070 123.919 122.820 0.048 0.000 1.940 62 A HA -0.244 4.076 4.320 0.000 0.000 0.219 62 A C 2.012 179.674 177.584 0.129 0.000 1.176 62 A CA 2.013 54.082 52.037 0.053 0.000 0.631 62 A CB -0.720 18.285 19.000 0.007 0.000 0.814 62 A HN 0.404 nan 8.150 nan 0.000 0.446 63 H N -0.675 118.449 119.070 0.090 0.000 2.403 63 H HA 0.097 4.653 4.556 0.000 0.000 0.298 63 H C 2.162 177.583 175.328 0.155 0.000 1.059 63 H CA 1.435 57.596 56.048 0.189 0.000 1.363 63 H CB -0.571 29.438 29.762 0.411 0.000 1.410 63 H HN 0.318 nan 8.280 nan 0.000 0.528 64 G N 0.575 109.401 108.800 0.043 0.000 2.440 64 G HA2 -0.338 3.622 3.960 0.000 0.000 0.218 64 G HA3 -0.338 3.622 3.960 0.000 0.000 0.218 64 G C 1.721 176.604 174.900 -0.029 0.000 1.154 64 G CA 0.854 45.931 45.100 -0.038 0.000 0.767 64 G HN 0.462 nan 8.290 nan 0.000 0.552 65 K N 0.585 120.986 120.400 0.003 0.000 2.074 65 K HA -0.144 4.176 4.320 0.000 0.000 0.209 65 K C 2.437 179.060 176.600 0.038 0.000 1.048 65 K CA 1.552 57.850 56.287 0.019 0.000 0.926 65 K CB -0.162 32.353 32.500 0.024 0.000 0.713 65 K HN 0.243 nan 8.250 nan 0.000 0.444 66 K N 0.138 120.550 120.400 0.021 0.000 2.057 66 K HA -0.094 4.226 4.320 0.000 0.000 0.206 66 K C 2.089 178.718 176.600 0.049 0.000 1.050 66 K CA 1.369 57.681 56.287 0.041 0.000 0.935 66 K CB -0.101 32.436 32.500 0.062 0.000 0.715 66 K HN -0.004 nan 8.250 nan 0.000 0.439 67 V N 2.412 122.313 119.914 -0.022 0.000 2.219 67 V HA -0.288 3.832 4.120 0.000 0.000 0.248 67 V C 2.365 178.591 176.094 0.220 0.000 1.053 67 V CA 1.759 64.106 62.300 0.078 0.000 1.009 67 V CB -0.525 31.318 31.823 0.033 0.000 0.636 67 V HN 0.316 nan 8.190 nan 0.000 0.445 68 L N 0.281 121.621 121.223 0.196 0.000 2.089 68 L HA -0.207 4.133 4.340 0.000 0.000 0.213 68 L C 2.558 179.664 176.870 0.393 0.000 1.079 68 L CA 1.864 56.900 54.840 0.327 0.000 0.758 68 L CB -1.182 41.013 42.059 0.228 0.000 0.891 68 L HN 0.559 nan 8.230 nan 0.000 0.433 69 G N -0.817 108.133 108.800 0.251 0.000 2.408 69 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 69 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 69 G C 1.727 176.751 174.900 0.206 0.000 1.150 69 G CA 0.739 45.969 45.100 0.218 0.000 0.776 69 G HN 0.494 nan 8.290 nan 0.000 0.542 70 A N -0.039 122.904 122.820 0.205 0.000 1.968 70 A HA 0.220 4.540 4.320 0.000 0.000 0.217 70 A C 2.121 179.848 177.584 0.238 0.000 1.169 70 A CA 0.950 53.089 52.037 0.169 0.000 0.638 70 A CB -0.441 18.685 19.000 0.211 0.000 0.812 70 A HN 0.295 nan 8.150 nan 0.000 0.446 71 F N 1.083 121.142 119.950 0.181 0.000 2.134 71 F HA -0.165 4.362 4.527 0.000 0.000 0.299 71 F C 2.748 178.575 175.800 0.045 0.000 1.097 71 F CA 1.819 59.895 58.000 0.125 0.000 1.264 71 F CB -0.107 38.939 39.000 0.077 0.000 1.001 71 F HN 0.202 nan 8.300 nan 0.000 0.479 72 S N -0.084 115.820 115.700 0.341 0.000 2.359 72 S HA -0.265 4.205 4.470 0.000 0.000 0.223 72 S C 1.741 176.421 174.600 0.134 0.000 1.039 72 S CA 1.663 60.031 58.200 0.280 0.000 1.042 72 S CB -0.563 62.861 63.200 0.374 0.000 0.915 72 S HN 0.422 nan 8.310 nan 0.000 0.439 73 D N 1.000 121.453 120.400 0.088 0.000 2.133 73 D HA -0.093 4.547 4.640 0.000 0.000 0.195 73 D C 2.172 178.501 176.300 0.049 0.000 0.997 73 D CA 1.294 55.310 54.000 0.027 0.000 0.840 73 D CB -0.751 39.937 40.800 -0.187 0.000 0.947 73 D HN 0.464 nan 8.370 nan 0.000 0.452 74 G N 1.365 110.153 108.800 -0.020 0.000 2.586 74 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 74 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 74 G C 1.685 176.594 174.900 0.015 0.000 1.216 74 G CA 0.970 46.093 45.100 0.039 0.000 0.786 74 G HN 0.218 nan 8.290 nan 0.000 0.583 75 L N 1.404 122.591 121.223 -0.060 0.000 2.081 75 L HA -0.033 4.307 4.340 0.000 0.000 0.212 75 L C 3.155 179.987 176.870 -0.064 0.000 1.080 75 L CA 1.777 56.558 54.840 -0.099 0.000 0.754 75 L CB -0.575 41.367 42.059 -0.195 0.000 0.893 75 L HN 0.292 nan 8.230 nan 0.000 0.433 76 A N -1.928 120.884 122.820 -0.014 0.000 2.239 76 A HA -0.047 4.273 4.320 0.000 0.000 0.209 76 A C 0.216 177.457 177.584 -0.573 0.000 1.171 76 A CA 0.697 52.629 52.037 -0.176 0.000 0.768 76 A CB -0.837 18.123 19.000 -0.066 0.000 0.790 76 A HN 0.615 nan 8.150 nan 0.000 0.478 77 H N -2.316 116.709 119.070 -0.074 0.000 3.186 77 H HA 0.230 4.786 4.556 0.000 0.000 0.219 77 H C 0.441 175.730 175.328 -0.066 0.000 1.393 77 H CA -0.684 55.318 56.048 -0.077 0.000 1.183 77 H CB -0.121 29.578 29.762 -0.105 0.000 2.346 77 H HN 0.129 nan 8.280 nan 0.000 0.535 78 L N 0.375 121.594 121.223 -0.006 0.000 2.127 78 L HA -0.112 4.228 4.340 0.000 0.000 0.211 78 L C 0.889 177.751 176.870 -0.014 0.000 1.089 78 L CA 1.772 56.601 54.840 -0.018 0.000 0.757 78 L CB -0.319 41.707 42.059 -0.055 0.000 0.899 78 L HN 0.426 nan 8.230 nan 0.000 0.434 79 D N -1.048 119.339 120.400 -0.021 0.000 2.332 79 D HA -0.010 4.630 4.640 0.000 0.000 0.244 79 D C 0.346 176.640 176.300 -0.010 0.000 1.136 79 D CA 0.355 54.340 54.000 -0.025 0.000 0.884 79 D CB -0.239 40.538 40.800 -0.038 0.000 0.906 79 D HN 0.275 nan 8.370 nan 0.000 0.520 80 N N -0.393 118.312 118.700 0.009 0.000 3.054 80 N HA 0.023 4.763 4.740 0.000 0.000 0.182 80 N C 0.241 175.755 175.510 0.008 0.000 1.267 80 N CA 0.033 53.083 53.050 -0.000 0.000 1.495 80 N CB -0.409 38.077 38.487 -0.002 0.000 1.612 80 N HN -0.092 nan 8.380 nan 0.000 0.625 81 L N 0.349 121.597 121.223 0.041 0.000 2.093 81 L HA -0.036 4.304 4.340 0.000 0.000 0.208 81 L C 2.144 179.119 176.870 0.174 0.000 1.085 81 L CA 0.990 55.923 54.840 0.155 0.000 0.755 81 L CB -0.167 41.979 42.059 0.145 0.000 0.904 81 L HN 0.349 nan 8.230 nan 0.000 0.435 82 K N 0.055 120.468 120.400 0.022 0.000 2.032 82 K HA -0.155 4.165 4.320 0.000 0.000 0.209 82 K C 2.137 178.711 176.600 -0.043 0.000 1.048 82 K CA 1.545 57.797 56.287 -0.058 0.000 0.927 82 K CB -0.542 31.813 32.500 -0.240 0.000 0.712 82 K HN 0.417 nan 8.250 nan 0.000 0.441 83 G N 0.455 109.215 108.800 -0.067 0.000 2.402 83 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 83 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 83 G C 1.487 176.312 174.900 -0.124 0.000 1.162 83 G CA 1.097 46.149 45.100 -0.079 0.000 0.777 83 G HN 0.209 nan 8.290 nan 0.000 0.539 84 T N 0.801 115.241 114.554 -0.190 0.000 2.759 84 T HA -0.092 4.258 4.350 0.000 0.000 0.269 84 T C 1.652 176.038 174.700 -0.523 0.000 1.042 84 T CA 1.036 62.878 62.100 -0.429 0.000 1.140 84 T CB -0.284 68.234 68.868 -0.583 0.000 0.864 84 T HN 0.299 nan 8.240 nan 0.000 0.455 85 F N 0.280 120.155 119.950 -0.126 0.000 2.695 85 F HA 0.503 5.030 4.527 0.000 0.000 0.303 85 F C 2.082 177.849 175.800 -0.055 0.000 1.091 85 F CA -0.374 57.561 58.000 -0.108 0.000 1.300 85 F CB -0.316 38.593 39.000 -0.151 0.000 1.071 85 F HN 0.054 nan 8.300 nan 0.000 0.578 86 A N 0.387 123.254 122.820 0.078 0.000 1.896 86 A HA -0.275 4.045 4.320 0.000 0.000 0.220 86 A C 2.315 179.947 177.584 0.081 0.000 1.206 86 A CA 2.837 54.920 52.037 0.076 0.000 0.647 86 A CB -1.284 17.732 19.000 0.027 0.000 0.828 86 A HN 0.314 nan 8.150 nan 0.000 0.455 87 T N 0.297 114.876 114.554 0.042 0.000 2.652 87 T HA -0.108 4.242 4.350 0.000 0.000 0.267 87 T C 1.828 176.581 174.700 0.088 0.000 1.039 87 T CA 1.571 63.697 62.100 0.044 0.000 1.153 87 T CB -0.441 68.433 68.868 0.009 0.000 0.863 87 T HN 0.369 nan 8.240 nan 0.000 0.428 88 L N 0.835 122.135 121.223 0.128 0.000 2.131 88 L HA -0.113 4.227 4.340 0.000 0.000 0.210 88 L C 2.850 179.900 176.870 0.301 0.000 1.092 88 L CA 0.930 55.909 54.840 0.232 0.000 0.759 88 L CB -0.580 41.638 42.059 0.265 0.000 0.903 88 L HN 0.287 nan 8.230 nan 0.000 0.435 89 S N 0.057 115.877 115.700 0.200 0.000 2.343 89 S HA -0.218 4.252 4.470 0.000 0.000 0.219 89 S C 1.834 176.515 174.600 0.134 0.000 1.033 89 S CA 1.559 59.884 58.200 0.207 0.000 1.014 89 S CB -0.122 63.205 63.200 0.212 0.000 0.915 89 S HN 0.448 nan 8.310 nan 0.000 0.435 90 E N 0.309 120.560 120.200 0.085 0.000 2.171 90 E HA -0.191 4.159 4.350 0.000 0.000 0.197 90 E C 2.038 178.617 176.600 -0.035 0.000 0.997 90 E CA 1.277 57.685 56.400 0.014 0.000 0.810 90 E CB -0.288 29.434 29.700 0.036 0.000 0.738 90 E HN 0.396 nan 8.360 nan 0.000 0.467 91 L N 0.433 121.668 121.223 0.019 0.000 1.976 91 L HA -0.182 4.158 4.340 0.000 0.000 0.209 91 L C 1.989 178.775 176.870 -0.140 0.000 1.071 91 L CA 2.019 56.828 54.840 -0.053 0.000 0.746 91 L CB -0.398 41.641 42.059 -0.034 0.000 0.890 91 L HN 0.075 nan 8.230 nan 0.000 0.432 92 H N -2.082 116.971 119.070 -0.027 0.000 2.456 92 H HA -0.160 4.396 4.556 0.000 0.000 0.296 92 H C 2.227 177.482 175.328 -0.123 0.000 1.079 92 H CA 1.519 57.583 56.048 0.027 0.000 1.322 92 H CB -0.490 29.459 29.762 0.310 0.000 1.388 92 H HN 0.574 nan 8.280 nan 0.000 0.538 93 C N 0.312 119.415 119.300 -0.328 0.000 3.400 93 C HA -0.078 4.382 4.460 0.000 0.000 0.290 93 C C 2.316 177.071 174.990 -0.392 0.000 1.318 93 C CA 0.775 59.377 59.018 -0.694 0.000 1.725 93 C CB -0.481 26.498 27.740 -1.268 0.000 2.171 93 C HN 0.510 nan 8.230 nan 0.000 0.521 94 D N 0.964 121.181 120.400 -0.307 0.000 2.106 94 D HA -0.123 4.517 4.640 0.000 0.000 0.191 94 D C 2.170 178.276 176.300 -0.323 0.000 0.997 94 D CA 1.483 55.373 54.000 -0.183 0.000 0.834 94 D CB -0.405 40.362 40.800 -0.056 0.000 0.956 94 D HN 0.532 nan 8.370 nan 0.000 0.448 95 K N -0.076 120.120 120.400 -0.340 0.000 2.166 95 K HA 0.158 4.478 4.320 0.000 0.000 0.201 95 K C 2.318 178.595 176.600 -0.538 0.000 1.052 95 K CA 0.199 56.274 56.287 -0.353 0.000 0.969 95 K CB -0.033 32.357 32.500 -0.184 0.000 0.761 95 K HN 0.225 nan 8.250 nan 0.000 0.459 96 L N 0.088 121.009 121.223 -0.504 0.000 2.463 96 L HA 0.109 4.449 4.340 0.000 0.000 0.219 96 L C -0.355 176.375 176.870 -0.233 0.000 1.088 96 L CA -0.020 54.615 54.840 -0.341 0.000 0.849 96 L CB -0.304 41.583 42.059 -0.288 0.000 1.012 96 L HN 0.299 nan 8.230 nan 0.000 0.468 97 H N -0.564 118.514 119.070 0.013 0.000 2.672 97 H HA -0.107 4.449 4.556 0.000 0.000 0.325 97 H C -0.425 174.978 175.328 0.124 0.000 1.158 97 H CA 0.061 56.155 56.048 0.077 0.000 1.134 97 H CB -2.070 27.752 29.762 0.100 0.000 1.553 97 H HN 0.035 nan 8.280 nan 0.000 0.419 98 V N 1.633 121.616 119.914 0.114 0.000 2.370 98 V HA 0.043 4.163 4.120 0.000 0.000 0.279 98 V C 0.915 176.990 176.094 -0.033 0.000 1.029 98 V CA -0.578 61.651 62.300 -0.117 0.000 0.870 98 V CB 1.919 33.663 31.823 -0.130 0.000 0.984 98 V HN 0.356 nan 8.190 nan 0.000 0.451 99 D N 7.624 127.976 120.400 -0.079 0.000 2.412 99 D HA 0.084 4.724 4.640 0.000 0.000 0.257 99 D C -1.532 174.423 176.300 -0.575 0.000 1.217 99 D CA -1.629 52.275 54.000 -0.161 0.000 0.897 99 D CB 1.745 42.536 40.800 -0.016 0.000 1.132 99 D HN 0.248 nan 8.370 nan 0.000 0.493 100 P HA -0.153 nan 4.420 nan 0.000 0.222 100 P C 0.953 177.777 177.300 -0.793 0.000 1.142 100 P CA 0.735 63.103 63.100 -1.220 0.000 0.788 100 P CB 0.332 31.527 31.700 -0.843 0.000 0.767 101 E N 0.263 120.190 120.200 -0.455 0.000 2.153 101 E HA -0.178 4.172 4.350 0.000 0.000 0.194 101 E C 1.585 178.066 176.600 -0.198 0.000 0.988 101 E CA 1.307 57.566 56.400 -0.234 0.000 0.811 101 E CB -0.938 28.687 29.700 -0.125 0.000 0.746 101 E HN 0.220 nan 8.360 nan 0.000 0.466 102 N N -0.279 118.262 118.700 -0.265 0.000 2.459 102 N HA -0.109 4.631 4.740 0.000 0.000 0.181 102 N C 1.145 176.637 175.510 -0.029 0.000 1.046 102 N CA 0.609 53.585 53.050 -0.123 0.000 0.904 102 N CB -0.186 38.270 38.487 -0.053 0.000 0.964 102 N HN 0.220 nan 8.380 nan 0.000 0.444 103 F N 1.789 121.704 119.950 -0.059 0.000 2.186 103 F HA 0.045 4.572 4.527 0.000 0.000 0.299 103 F C 2.372 178.146 175.800 -0.043 0.000 1.090 103 F CA 0.428 58.388 58.000 -0.068 0.000 1.307 103 F CB -0.586 38.337 39.000 -0.129 0.000 1.019 103 F HN -0.037 nan 8.300 nan 0.000 0.489 104 R N 0.196 120.760 120.500 0.107 0.000 2.066 104 R HA -0.094 4.246 4.340 0.000 0.000 0.232 104 R C 2.272 178.584 176.300 0.020 0.000 1.131 104 R CA 1.181 57.312 56.100 0.052 0.000 0.955 104 R CB -0.782 29.521 30.300 0.004 0.000 0.851 104 R HN 0.303 nan 8.270 nan 0.000 0.432 105 L N 0.586 121.778 121.223 -0.052 0.000 1.989 105 L HA -0.213 4.127 4.340 0.000 0.000 0.211 105 L C 2.502 179.361 176.870 -0.018 0.000 1.071 105 L CA 0.994 55.739 54.840 -0.158 0.000 0.749 105 L CB -0.566 41.248 42.059 -0.409 0.000 0.890 105 L HN 0.191 nan 8.230 nan 0.000 0.431 106 L N 0.399 121.650 121.223 0.047 0.000 2.191 106 L HA -0.083 4.258 4.340 0.000 0.000 0.212 106 L C 2.220 179.143 176.870 0.089 0.000 1.103 106 L CA 1.859 56.754 54.840 0.091 0.000 0.769 106 L CB -0.786 41.355 42.059 0.138 0.000 0.908 106 L HN 0.140 nan 8.230 nan 0.000 0.438 107 G N -0.982 107.885 108.800 0.113 0.000 2.403 107 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 107 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 107 G C 1.399 176.356 174.900 0.094 0.000 1.154 107 G CA 0.670 45.849 45.100 0.131 0.000 0.784 107 G HN 0.427 nan 8.290 nan 0.000 0.538 108 N N 0.205 118.957 118.700 0.086 0.000 2.216 108 N HA -0.054 4.686 4.740 0.000 0.000 0.183 108 N C 2.322 177.880 175.510 0.081 0.000 1.017 108 N CA 0.733 53.838 53.050 0.093 0.000 0.861 108 N CB -0.344 38.203 38.487 0.099 0.000 0.986 108 N HN 0.160 nan 8.380 nan 0.000 0.428 109 V N 1.192 121.158 119.914 0.086 0.000 2.343 109 V HA -0.159 3.961 4.120 0.000 0.000 0.247 109 V C 2.293 178.383 176.094 -0.008 0.000 1.051 109 V CA 0.975 63.310 62.300 0.058 0.000 1.036 109 V CB -0.552 31.319 31.823 0.080 0.000 0.654 109 V HN 0.225 nan 8.190 nan 0.000 0.451 110 L N 0.167 121.374 121.223 -0.027 0.000 2.127 110 L HA -0.126 4.214 4.340 0.000 0.000 0.211 110 L C 2.220 179.016 176.870 -0.123 0.000 1.089 110 L CA 1.895 56.672 54.840 -0.105 0.000 0.757 110 L CB -0.439 41.508 42.059 -0.186 0.000 0.899 110 L HN 0.156 nan 8.230 nan 0.000 0.434 111 V N -1.868 118.015 119.914 -0.053 0.000 2.871 111 V HA -0.218 3.902 4.120 0.000 0.000 0.256 111 V C 2.439 178.455 176.094 -0.129 0.000 1.082 111 V CA 1.353 63.623 62.300 -0.049 0.000 1.105 111 V CB -0.438 31.474 31.823 0.148 0.000 0.713 111 V HN 0.599 nan 8.190 nan 0.000 0.473 112 C N -0.962 118.299 119.300 -0.064 0.000 2.486 112 C HA -0.025 4.435 4.460 0.000 0.000 0.279 112 C C 2.713 177.645 174.990 -0.097 0.000 1.302 112 C CA 0.444 59.427 59.018 -0.058 0.000 1.720 112 C CB -0.404 27.323 27.740 -0.022 0.000 2.030 112 C HN 0.415 nan 8.230 nan 0.000 0.490 113 V N 1.267 121.121 119.914 -0.099 0.000 2.295 113 V HA -0.229 3.891 4.120 0.000 0.000 0.246 113 V C 2.359 178.385 176.094 -0.113 0.000 1.049 113 V CA 1.921 64.179 62.300 -0.070 0.000 1.024 113 V CB -0.608 31.154 31.823 -0.102 0.000 0.648 113 V HN 0.543 nan 8.190 nan 0.000 0.447 114 L N -0.201 120.872 121.223 -0.250 0.000 2.083 114 L HA -0.175 4.165 4.340 0.000 0.000 0.209 114 L C 2.731 179.377 176.870 -0.373 0.000 1.083 114 L CA 1.498 56.183 54.840 -0.259 0.000 0.752 114 L CB -0.887 40.864 42.059 -0.513 0.000 0.899 114 L HN 0.388 nan 8.230 nan 0.000 0.433 115 A N -0.689 121.724 122.820 -0.679 0.000 1.865 115 A HA -0.302 4.018 4.320 0.000 0.000 0.217 115 A C 2.248 179.833 177.584 0.001 0.000 1.191 115 A CA 1.870 53.656 52.037 -0.419 0.000 0.623 115 A CB -1.106 17.807 19.000 -0.144 0.000 0.826 115 A HN 0.521 nan 8.150 nan 0.000 0.444 116 H N -2.444 116.571 119.070 -0.091 0.000 2.421 116 H HA -0.210 4.346 4.556 0.000 0.000 0.298 116 H C 2.130 177.424 175.328 -0.056 0.000 1.087 116 H CA 1.889 57.910 56.048 -0.046 0.000 1.330 116 H CB 0.039 29.775 29.762 -0.044 0.000 1.388 116 H HN 0.696 nan 8.280 nan 0.000 0.526 117 H N -0.826 118.112 119.070 -0.220 0.000 2.372 117 H HA -0.038 4.518 4.556 0.000 0.000 0.301 117 H C 1.135 176.144 175.328 -0.533 0.000 1.065 117 H CA 1.711 57.485 56.048 -0.456 0.000 1.364 117 H CB 0.018 29.448 29.762 -0.552 0.000 1.406 117 H HN 0.246 nan 8.280 nan 0.000 0.521 118 F N -0.338 119.594 119.950 -0.029 0.000 2.695 118 F HA 0.235 4.762 4.527 0.000 0.000 0.303 118 F C 1.866 177.685 175.800 0.032 0.000 1.091 118 F CA 0.330 58.331 58.000 0.002 0.000 1.300 118 F CB 0.051 39.103 39.000 0.086 0.000 1.071 118 F HN 0.351 nan 8.300 nan 0.000 0.578 119 G N 2.094 110.977 108.800 0.137 0.000 2.652 119 G HA2 -0.470 3.490 3.960 0.000 0.000 0.318 119 G HA3 -0.470 3.490 3.960 0.000 0.000 0.318 119 G C 1.401 176.424 174.900 0.205 0.000 1.295 119 G CA 0.821 46.001 45.100 0.132 0.000 0.999 119 G HN 0.490 nan 8.290 nan 0.000 0.548 120 K N 1.089 121.577 120.400 0.146 0.000 2.442 120 K HA -0.023 4.297 4.320 0.000 0.000 0.198 120 K C 2.038 178.731 176.600 0.154 0.000 1.044 120 K CA 2.074 58.443 56.287 0.136 0.000 0.948 120 K CB -0.067 32.486 32.500 0.087 0.000 0.762 120 K HN 0.647 nan 8.250 nan 0.000 0.472 121 E N 0.392 120.713 120.200 0.201 0.000 2.274 121 E HA -0.130 4.220 4.350 0.000 0.000 0.194 121 E C -0.271 176.456 176.600 0.212 0.000 0.996 121 E CA 0.148 56.662 56.400 0.190 0.000 0.840 121 E CB 0.020 29.861 29.700 0.235 0.000 0.772 121 E HN 0.363 nan 8.360 nan 0.000 0.491 122 F N 2.882 122.897 119.950 0.109 0.000 2.652 122 F HA 0.095 4.622 4.527 0.000 0.000 0.352 122 F C -0.012 175.835 175.800 0.077 0.000 1.259 122 F CA -0.262 57.789 58.000 0.086 0.000 1.249 122 F CB -0.484 38.589 39.000 0.123 0.000 1.628 122 F HN -0.187 nan 8.300 nan 0.000 0.654 123 T N 2.560 117.039 114.554 -0.125 0.000 2.868 123 T HA 0.258 4.608 4.350 0.000 0.000 0.292 123 T C -1.634 172.913 174.700 -0.256 0.000 1.028 123 T CA -1.637 60.384 62.100 -0.131 0.000 1.059 123 T CB 1.366 70.198 68.868 -0.060 0.000 0.991 123 T HN 0.165 nan 8.240 nan 0.000 0.531 124 P HA -0.081 nan 4.420 nan 0.000 0.215 124 P C -1.468 175.745 177.300 -0.145 0.000 1.163 124 P CA 1.503 64.517 63.100 -0.143 0.000 0.894 124 P CB -1.131 30.529 31.700 -0.067 0.000 0.791 125 P HA -0.112 nan 4.420 nan 0.000 0.216 125 P C 1.642 178.883 177.300 -0.099 0.000 1.150 125 P CA 1.059 64.111 63.100 -0.080 0.000 0.837 125 P CB -0.368 31.299 31.700 -0.054 0.000 0.786 126 V N -0.171 119.656 119.914 -0.146 0.000 2.270 126 V HA -0.271 3.849 4.120 0.000 0.000 0.245 126 V C 2.695 178.706 176.094 -0.140 0.000 1.043 126 V CA 1.986 64.216 62.300 -0.117 0.000 1.014 126 V CB -1.214 30.539 31.823 -0.117 0.000 0.645 126 V HN 0.173 nan 8.190 nan 0.000 0.447 127 Q N -0.060 119.424 119.800 -0.527 0.000 2.112 127 Q HA -0.279 4.061 4.340 0.000 0.000 0.206 127 Q C 2.172 178.159 176.000 -0.021 0.000 0.987 127 Q CA 2.399 57.937 55.803 -0.442 0.000 0.858 127 Q CB -0.318 28.107 28.738 -0.521 0.000 0.905 127 Q HN 0.633 nan 8.270 nan 0.000 0.420 128 A N 0.963 123.747 122.820 -0.060 0.000 1.865 128 A HA -0.166 4.154 4.320 0.000 0.000 0.217 128 A C 2.388 179.979 177.584 0.012 0.000 1.191 128 A CA 2.051 54.082 52.037 -0.010 0.000 0.623 128 A CB -1.311 17.670 19.000 -0.033 0.000 0.826 128 A HN 0.620 nan 8.150 nan 0.000 0.444 129 A N -1.624 121.182 122.820 -0.023 0.000 1.917 129 A HA -0.183 4.137 4.320 0.000 0.000 0.219 129 A C 2.124 179.663 177.584 -0.075 0.000 1.182 129 A CA 1.927 53.918 52.037 -0.076 0.000 0.633 129 A CB -0.862 18.048 19.000 -0.151 0.000 0.819 129 A HN 0.619 nan 8.150 nan 0.000 0.448 130 Y N -0.208 120.124 120.300 0.054 0.000 2.263 130 Y HA -0.147 4.403 4.550 0.000 0.000 0.292 130 Y C 2.778 178.746 175.900 0.112 0.000 1.130 130 Y CA 1.560 59.729 58.100 0.115 0.000 1.179 130 Y CB -0.163 38.432 38.460 0.226 0.000 0.998 130 Y HN 0.314 nan 8.280 nan 0.000 0.532 131 Q N 0.542 120.489 119.800 0.245 0.000 2.234 131 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 131 Q C 1.843 177.910 176.000 0.112 0.000 0.980 131 Q CA 1.378 57.282 55.803 0.168 0.000 0.869 131 Q CB -0.181 28.627 28.738 0.117 0.000 0.912 131 Q HN 0.558 nan 8.270 nan 0.000 0.436 132 K N -0.296 120.151 120.400 0.077 0.000 2.076 132 K HA -0.007 4.313 4.320 0.000 0.000 0.204 132 K C 2.197 178.816 176.600 0.031 0.000 1.051 132 K CA 0.739 57.048 56.287 0.037 0.000 0.949 132 K CB 0.039 32.546 32.500 0.012 0.000 0.726 132 K HN -0.024 nan 8.250 nan 0.000 0.443 133 V N 2.010 121.947 119.914 0.037 0.000 2.358 133 V HA -0.210 3.910 4.120 0.000 0.000 0.246 133 V C 2.462 178.588 176.094 0.053 0.000 1.047 133 V CA 1.819 64.130 62.300 0.019 0.000 1.035 133 V CB -0.366 31.465 31.823 0.013 0.000 0.658 133 V HN 0.214 nan 8.190 nan 0.000 0.452 134 V N -0.964 119.058 119.914 0.180 0.000 2.515 134 V HA -0.106 4.014 4.120 0.000 0.000 0.250 134 V C 2.424 178.557 176.094 0.066 0.000 1.058 134 V CA 1.842 64.271 62.300 0.215 0.000 1.064 134 V CB -1.295 30.702 31.823 0.289 0.000 0.675 134 V HN 0.375 nan 8.190 nan 0.000 0.461 135 A N 1.402 124.251 122.820 0.048 0.000 1.898 135 A HA 0.111 4.431 4.320 0.000 0.000 0.216 135 A C 2.394 179.956 177.584 -0.037 0.000 1.181 135 A CA 1.801 53.846 52.037 0.014 0.000 0.620 135 A CB -1.462 17.552 19.000 0.022 0.000 0.819 135 A HN 0.679 nan 8.150 nan 0.000 0.442 136 G N -0.469 108.300 108.800 -0.051 0.000 2.418 136 G HA2 -0.115 3.845 3.960 0.000 0.000 0.217 136 G HA3 -0.115 3.845 3.960 0.000 0.000 0.217 136 G C 1.487 176.273 174.900 -0.190 0.000 1.158 136 G CA 1.266 46.315 45.100 -0.084 0.000 0.771 136 G HN 0.315 nan 8.290 nan 0.000 0.545 137 V N 1.505 121.237 119.914 -0.303 0.000 2.407 137 V HA -0.110 4.010 4.120 0.000 0.000 0.248 137 V C 3.287 179.031 176.094 -0.584 0.000 1.055 137 V CA 1.909 63.829 62.300 -0.632 0.000 1.049 137 V CB -0.773 30.507 31.823 -0.904 0.000 0.662 137 V HN 0.481 nan 8.190 nan 0.000 0.455 138 A N 0.657 123.297 122.820 -0.301 0.000 1.877 138 A HA -0.212 4.108 4.320 0.000 0.000 0.216 138 A C 2.111 179.630 177.584 -0.107 0.000 1.186 138 A CA 1.932 53.872 52.037 -0.162 0.000 0.620 138 A CB -0.648 18.359 19.000 0.012 0.000 0.822 138 A HN 0.600 nan 8.150 nan 0.000 0.443 139 N N 0.716 119.367 118.700 -0.082 0.000 2.069 139 N HA -0.170 4.570 4.740 0.000 0.000 0.191 139 N C 1.993 177.492 175.510 -0.018 0.000 1.031 139 N CA 1.630 54.668 53.050 -0.020 0.000 0.852 139 N CB -0.726 37.760 38.487 -0.003 0.000 1.018 139 N HN 0.470 nan 8.380 nan 0.000 0.423 140 A N 1.993 124.742 122.820 -0.119 0.000 1.869 140 A HA -0.144 4.176 4.320 0.000 0.000 0.218 140 A C 2.383 179.926 177.584 -0.069 0.000 1.203 140 A CA 1.381 53.357 52.037 -0.101 0.000 0.638 140 A CB -1.097 17.776 19.000 -0.213 0.000 0.831 140 A HN 0.258 nan 8.150 nan 0.000 0.450 141 L N -1.179 119.858 121.223 -0.309 0.000 2.353 141 L HA -0.156 4.184 4.340 0.000 0.000 0.220 141 L C 2.720 179.658 176.870 0.113 0.000 1.133 141 L CA 0.768 55.428 54.840 -0.301 0.000 0.798 141 L CB -0.285 41.162 42.059 -1.021 0.000 0.922 141 L HN 0.500 nan 8.230 nan 0.000 0.445 142 A N -2.027 120.888 122.820 0.158 0.000 2.115 142 A HA -0.116 4.204 4.320 0.000 0.000 0.211 142 A C 2.130 179.880 177.584 0.277 0.000 1.169 142 A CA 0.119 52.265 52.037 0.182 0.000 0.787 142 A CB -0.565 18.436 19.000 0.001 0.000 0.858 142 A HN 0.381 nan 8.150 nan 0.000 0.474 143 H N 0.447 119.608 119.070 0.152 0.000 2.357 143 H HA -0.120 4.436 4.556 0.000 0.000 0.296 143 H C 0.961 176.406 175.328 0.194 0.000 1.108 143 H CA 1.884 58.015 56.048 0.138 0.000 1.273 143 H CB 0.172 29.986 29.762 0.085 0.000 1.367 143 H HN 0.244 nan 8.280 nan 0.000 0.498 144 K N 0.290 120.892 120.400 0.338 0.000 2.476 144 K HA 0.067 4.387 4.320 0.000 0.000 0.196 144 K C -0.580 176.159 176.600 0.232 0.000 1.025 144 K CA -0.203 56.235 56.287 0.252 0.000 1.138 144 K CB -0.577 32.050 32.500 0.213 0.000 0.860 144 K HN 0.268 nan 8.250 nan 0.000 0.515 145 Y N 0.122 120.476 120.300 0.091 0.000 2.299 145 Y HA 0.191 4.741 4.550 0.000 0.000 0.335 145 Y C 0.959 176.904 175.900 0.075 0.000 1.287 145 Y CA 0.175 58.299 58.100 0.040 0.000 1.424 145 Y CB 0.716 39.181 38.460 0.008 0.000 1.326 145 Y HN 0.333 nan 8.280 nan 0.000 0.567 146 H N 0.000 119.148 119.070 0.129 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.090 56.048 0.070 0.000 1.023 146 H CB 0.000 29.778 29.762 0.027 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496