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 1xy0_1_B 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 0.000 176.124 176.094 0.049 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.800 31.823 -0.039 0.000 1.184 2 H N 1.708 120.752 119.070 -0.044 0.000 2.418 2 H HA 0.537 5.092 4.556 -0.003 0.000 0.238 2 H C -1.785 173.514 175.328 -0.049 0.000 1.403 2 H CA -0.386 55.638 56.048 -0.040 0.000 1.419 2 H CB 0.974 30.718 29.762 -0.030 0.000 1.463 2 H HN 0.415 nan 8.280 nan 0.000 0.515 3 L N 4.123 125.183 121.223 -0.272 0.000 2.265 3 L HA 0.142 4.480 4.340 -0.002 0.000 0.289 3 L C 0.909 177.583 176.870 -0.327 0.000 1.033 3 L CA -0.257 54.414 54.840 -0.282 0.000 0.814 3 L CB 1.526 43.472 42.059 -0.188 0.000 1.203 3 L HN 0.571 nan 8.230 nan 0.000 0.423 4 T N 2.879 117.229 114.554 -0.340 0.000 2.855 4 T HA 0.172 4.521 4.350 -0.002 0.000 0.314 4 T C -1.452 173.152 174.700 -0.159 0.000 1.077 4 T CA -0.948 61.008 62.100 -0.241 0.000 1.095 4 T CB 0.798 69.558 68.868 -0.180 0.000 0.987 4 T HN 0.541 nan 8.240 nan 0.000 0.546 5 P HA -0.188 nan 4.420 nan 0.000 0.215 5 P C 1.279 178.529 177.300 -0.083 0.000 1.153 5 P CA 1.557 64.603 63.100 -0.090 0.000 0.853 5 P CB -0.034 31.627 31.700 -0.066 0.000 0.788 6 E N 0.404 120.559 120.200 -0.076 0.000 2.338 6 E HA -0.153 4.196 4.350 -0.002 0.000 0.197 6 E C 1.615 178.169 176.600 -0.076 0.000 1.007 6 E CA 0.832 57.194 56.400 -0.064 0.000 0.849 6 E CB -0.519 29.151 29.700 -0.050 0.000 0.774 6 E HN 0.422 nan 8.360 nan 0.000 0.506 7 E N 1.176 121.314 120.200 -0.103 0.000 2.140 7 E HA -0.061 4.287 4.350 -0.002 0.000 0.191 7 E C 1.968 178.483 176.600 -0.142 0.000 0.973 7 E CA 0.502 56.829 56.400 -0.122 0.000 0.829 7 E CB 0.078 29.692 29.700 -0.145 0.000 0.781 7 E HN 0.100 nan 8.360 nan 0.000 0.466 8 K N 1.048 121.366 120.400 -0.138 0.000 2.211 8 K HA -0.104 4.215 4.320 -0.002 0.000 0.203 8 K C 2.233 178.768 176.600 -0.108 0.000 1.050 8 K CA 1.352 57.554 56.287 -0.142 0.000 0.945 8 K CB 0.030 32.452 32.500 -0.129 0.000 0.732 8 K HN 0.024 nan 8.250 nan 0.000 0.451 9 S N -0.289 115.363 115.700 -0.080 0.000 2.377 9 S HA 0.011 4.479 4.470 -0.002 0.000 0.223 9 S C 2.121 176.704 174.600 -0.029 0.000 1.030 9 S CA 0.677 58.849 58.200 -0.048 0.000 0.970 9 S CB -0.151 63.027 63.200 -0.037 0.000 0.830 9 S HN 0.344 nan 8.310 nan 0.000 0.473 10 A N 1.124 123.920 122.820 -0.041 0.000 1.969 10 A HA 0.145 4.464 4.320 -0.002 0.000 0.218 10 A C 2.341 179.935 177.584 0.017 0.000 1.169 10 A CA 1.430 53.461 52.037 -0.010 0.000 0.635 10 A CB -0.952 18.036 19.000 -0.020 0.000 0.810 10 A HN 0.465 nan 8.150 nan 0.000 0.445 11 V N -0.481 119.379 119.914 -0.090 0.000 2.307 11 V HA -0.212 3.907 4.120 -0.002 0.000 0.245 11 V C 2.755 178.885 176.094 0.060 0.000 1.045 11 V CA 2.507 64.686 62.300 -0.201 0.000 1.024 11 V CB -1.132 30.410 31.823 -0.469 0.000 0.651 11 V HN 0.579 nan 8.190 nan 0.000 0.449 12 T N 0.214 114.777 114.554 0.015 0.000 2.746 12 T HA -0.136 4.213 4.350 -0.002 0.000 0.267 12 T C 2.041 176.822 174.700 0.134 0.000 1.039 12 T CA 1.548 63.696 62.100 0.079 0.000 1.142 12 T CB -0.403 68.468 68.868 0.005 0.000 0.866 12 T HN 0.561 nan 8.240 nan 0.000 0.444 13 A N 1.231 124.104 122.820 0.089 0.000 1.851 13 A HA -0.046 4.273 4.320 -0.002 0.000 0.216 13 A C 2.270 179.911 177.584 0.094 0.000 1.195 13 A CA 1.505 53.588 52.037 0.078 0.000 0.622 13 A CB -1.025 18.003 19.000 0.046 0.000 0.831 13 A HN 0.419 nan 8.150 nan 0.000 0.444 14 L N -1.306 119.978 121.223 0.102 0.000 2.012 14 L HA -0.177 4.161 4.340 -0.002 0.000 0.210 14 L C 2.398 179.317 176.870 0.082 0.000 1.073 14 L CA 1.897 56.725 54.840 -0.020 0.000 0.748 14 L CB -0.397 41.633 42.059 -0.048 0.000 0.891 14 L HN 0.701 nan 8.230 nan 0.000 0.431 15 W N 0.319 121.682 121.300 0.105 0.000 2.359 15 W HA -0.182 4.477 4.660 -0.003 0.000 0.275 15 W C 1.881 178.468 176.519 0.114 0.000 1.217 15 W CA 1.234 58.669 57.345 0.150 0.000 1.196 15 W CB -0.320 29.264 29.460 0.207 0.000 1.129 15 W HN 0.407 nan 8.180 nan 0.000 0.566 16 G N 0.509 109.414 108.800 0.174 0.000 2.443 16 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.219 16 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.219 16 G C 1.493 176.417 174.900 0.039 0.000 1.131 16 G CA 0.656 45.814 45.100 0.096 0.000 0.775 16 G HN 0.263 nan 8.290 nan 0.000 0.547 17 K N -0.167 120.271 120.400 0.064 0.000 2.400 17 K HA 0.197 4.515 4.320 -0.002 0.000 0.194 17 K C 0.243 176.929 176.600 0.144 0.000 1.033 17 K CA -0.243 56.137 56.287 0.154 0.000 1.021 17 K CB 0.693 33.401 32.500 0.346 0.000 0.808 17 K HN 0.139 nan 8.250 nan 0.000 0.505 18 V N 2.837 122.725 119.914 -0.043 0.000 2.583 18 V HA 0.012 4.131 4.120 -0.002 0.000 0.287 18 V C 0.213 176.161 176.094 -0.245 0.000 1.051 18 V CA -0.793 61.378 62.300 -0.216 0.000 1.010 18 V CB 1.066 32.456 31.823 -0.721 0.000 0.988 18 V HN 0.225 nan 8.190 nan 0.000 0.478 19 N N 3.927 122.522 118.700 -0.176 0.000 2.645 19 N HA 0.061 4.799 4.740 -0.002 0.000 0.233 19 N C 0.825 176.252 175.510 -0.139 0.000 1.058 19 N CA 0.013 52.991 53.050 -0.120 0.000 0.942 19 N CB 1.359 39.804 38.487 -0.070 0.000 1.210 19 N HN 0.570 nan 8.380 nan 0.000 0.512 20 V N 2.247 122.081 119.914 -0.133 0.000 2.568 20 V HA -0.187 3.932 4.120 -0.002 0.000 0.253 20 V C 1.258 177.336 176.094 -0.028 0.000 1.072 20 V CA 1.843 64.099 62.300 -0.074 0.000 1.084 20 V CB -0.206 31.644 31.823 0.045 0.000 0.676 20 V HN 0.443 nan 8.190 nan 0.000 0.469 21 D N 0.462 120.848 120.400 -0.024 0.000 2.084 21 D HA -0.213 4.425 4.640 -0.002 0.000 0.194 21 D C 2.117 178.405 176.300 -0.020 0.000 0.990 21 D CA 2.136 56.129 54.000 -0.011 0.000 0.826 21 D CB -0.224 40.570 40.800 -0.009 0.000 0.971 21 D HN 0.875 nan 8.370 nan 0.000 0.453 22 E N 0.986 121.169 120.200 -0.029 0.000 2.028 22 E HA -0.129 4.220 4.350 -0.002 0.000 0.191 22 E C 2.225 178.806 176.600 -0.032 0.000 0.988 22 E CA 0.899 57.290 56.400 -0.015 0.000 0.799 22 E CB -0.147 29.556 29.700 0.005 0.000 0.755 22 E HN -0.034 nan 8.360 nan 0.000 0.447 23 V N 1.509 121.365 119.914 -0.097 0.000 2.392 23 V HA -0.223 3.896 4.120 -0.002 0.000 0.249 23 V C 2.514 178.540 176.094 -0.114 0.000 1.059 23 V CA 2.018 64.204 62.300 -0.189 0.000 1.051 23 V CB -1.037 30.603 31.823 -0.305 0.000 0.658 23 V HN 0.580 nan 8.190 nan 0.000 0.455 24 G N -0.025 108.736 108.800 -0.065 0.000 2.459 24 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.217 24 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.217 24 G C 1.623 176.507 174.900 -0.027 0.000 1.183 24 G CA 0.998 46.079 45.100 -0.032 0.000 0.776 24 G HN 0.590 nan 8.290 nan 0.000 0.552 25 G N -0.004 108.783 108.800 -0.021 0.000 2.408 25 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.217 25 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.217 25 G C 1.652 176.541 174.900 -0.018 0.000 1.150 25 G CA 0.983 46.075 45.100 -0.014 0.000 0.776 25 G HN 0.405 nan 8.290 nan 0.000 0.542 26 E N 0.602 120.789 120.200 -0.022 0.000 2.047 26 E HA -0.063 4.286 4.350 -0.002 0.000 0.191 26 E C 2.979 179.555 176.600 -0.039 0.000 0.987 26 E CA 0.993 57.382 56.400 -0.018 0.000 0.799 26 E CB -0.221 29.483 29.700 0.007 0.000 0.752 26 E HN 0.345 nan 8.360 nan 0.000 0.449 27 A N 1.087 123.873 122.820 -0.056 0.000 1.898 27 A HA -0.148 4.170 4.320 -0.002 0.000 0.216 27 A C 2.200 179.768 177.584 -0.026 0.000 1.181 27 A CA 1.008 53.013 52.037 -0.053 0.000 0.620 27 A CB -0.560 18.393 19.000 -0.080 0.000 0.819 27 A HN 0.215 nan 8.150 nan 0.000 0.442 28 L N -0.102 121.110 121.223 -0.018 0.000 2.093 28 L HA 0.027 4.366 4.340 -0.002 0.000 0.208 28 L C 2.422 179.273 176.870 -0.031 0.000 1.085 28 L CA 2.046 56.882 54.840 -0.007 0.000 0.755 28 L CB -0.792 41.272 42.059 0.009 0.000 0.904 28 L HN 0.320 nan 8.230 nan 0.000 0.435 29 G N -1.104 107.676 108.800 -0.033 0.000 2.404 29 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.215 29 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.215 29 G C 1.758 176.628 174.900 -0.051 0.000 1.174 29 G CA 0.566 45.642 45.100 -0.040 0.000 0.780 29 G HN 0.313 nan 8.290 nan 0.000 0.537 30 R N -0.555 119.913 120.500 -0.053 0.000 2.127 30 R HA -0.025 4.313 4.340 -0.002 0.000 0.238 30 R C 2.501 178.752 176.300 -0.081 0.000 1.134 30 R CA 1.133 57.187 56.100 -0.077 0.000 0.975 30 R CB -0.417 29.837 30.300 -0.076 0.000 0.865 30 R HN 0.398 nan 8.270 nan 0.000 0.447 31 L N 0.977 122.186 121.223 -0.025 0.000 2.017 31 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 31 L C 1.861 178.714 176.870 -0.027 0.000 1.073 31 L CA 1.680 56.540 54.840 0.033 0.000 0.745 31 L CB -0.202 41.906 42.059 0.081 0.000 0.894 31 L HN 0.115 nan 8.230 nan 0.000 0.432 32 L N -1.687 119.514 121.223 -0.036 0.000 2.275 32 L HA -0.111 4.227 4.340 -0.002 0.000 0.215 32 L C 2.186 179.004 176.870 -0.086 0.000 1.119 32 L CA 0.402 55.220 54.840 -0.038 0.000 0.790 32 L CB -0.598 41.451 42.059 -0.017 0.000 0.919 32 L HN 0.160 nan 8.230 nan 0.000 0.443 33 V N -1.157 118.687 119.914 -0.117 0.000 2.426 33 V HA -0.102 4.017 4.120 -0.002 0.000 0.242 33 V C 2.293 178.248 176.094 -0.232 0.000 1.036 33 V CA 0.936 63.155 62.300 -0.136 0.000 1.044 33 V CB 0.288 32.045 31.823 -0.109 0.000 0.688 33 V HN 0.135 nan 8.190 nan 0.000 0.462 34 V N -1.264 118.432 119.914 -0.363 0.000 2.453 34 V HA -0.111 4.008 4.120 -0.002 0.000 0.247 34 V C 0.820 176.342 176.094 -0.953 0.000 1.048 34 V CA 1.341 63.242 62.300 -0.664 0.000 1.049 34 V CB -0.619 30.712 31.823 -0.820 0.000 0.672 34 V HN 0.615 nan 8.190 nan 0.000 0.457 35 Y N 0.131 120.170 120.300 -0.434 0.000 2.747 35 Y HA 0.408 4.956 4.550 -0.003 0.000 0.362 35 Y C -1.732 173.663 175.900 -0.842 0.000 1.026 35 Y CA -3.139 54.338 58.100 -1.038 0.000 1.135 35 Y CB 0.190 37.918 38.460 -1.220 0.000 1.175 35 Y HN 0.148 nan 8.280 nan 0.000 0.643 36 P HA -0.213 nan 4.420 nan 0.000 0.220 36 P C 1.160 178.468 177.300 0.014 0.000 1.144 36 P CA 1.665 64.713 63.100 -0.086 0.000 0.800 36 P CB -0.081 31.635 31.700 0.027 0.000 0.772 37 W N 0.739 122.091 121.300 0.085 0.000 2.392 37 W HA -0.100 4.558 4.660 -0.003 0.000 0.279 37 W C 1.718 178.255 176.519 0.029 0.000 1.225 37 W CA 1.506 58.871 57.345 0.035 0.000 1.233 37 W CB -2.559 26.916 29.460 0.026 0.000 1.122 37 W HN -0.040 nan 8.180 nan 0.000 0.561 38 T N -1.307 113.178 114.554 -0.115 0.000 3.051 38 T HA -0.173 4.176 4.350 -0.002 0.000 0.269 38 T C 1.471 176.287 174.700 0.192 0.000 1.127 38 T CA 1.458 63.613 62.100 0.091 0.000 1.107 38 T CB -0.543 68.365 68.868 0.067 0.000 0.898 38 T HN 0.484 nan 8.240 nan 0.000 0.517 39 Q N 0.963 120.830 119.800 0.112 0.000 2.437 39 Q HA -0.038 4.301 4.340 -0.002 0.000 0.210 39 Q C 2.491 178.484 176.000 -0.011 0.000 0.972 39 Q CA 0.786 56.683 55.803 0.156 0.000 0.903 39 Q CB -0.270 28.523 28.738 0.091 0.000 0.967 39 Q HN 0.772 nan 8.270 nan 0.000 0.486 40 R N -0.098 120.279 120.500 -0.205 0.000 2.170 40 R HA -0.158 4.180 4.340 -0.002 0.000 0.242 40 R C 1.035 176.972 176.300 -0.606 0.000 1.145 40 R CA 1.518 57.357 56.100 -0.434 0.000 0.984 40 R CB -0.512 29.427 30.300 -0.601 0.000 0.869 40 R HN 0.224 nan 8.270 nan 0.000 0.455 41 F N -0.217 119.485 119.950 -0.414 0.000 2.754 41 F HA 0.236 4.763 4.527 -0.000 0.000 0.297 41 F C 0.524 175.744 175.800 -0.966 0.000 1.122 41 F CA 0.021 57.570 58.000 -0.751 0.000 1.400 41 F CB 0.352 38.679 39.000 -1.122 0.000 1.117 41 F HN -0.125 nan 8.300 nan 0.000 0.587 42 F N 0.446 120.271 119.950 -0.208 0.000 2.928 42 F HA 0.186 4.711 4.527 -0.003 0.000 0.337 42 F C 1.487 177.143 175.800 -0.240 0.000 1.259 42 F CA -0.571 57.122 58.000 -0.513 0.000 1.267 42 F CB -0.371 38.144 39.000 -0.808 0.000 0.986 42 F HN 0.040 nan 8.300 nan 0.000 0.507 43 E N -0.575 119.614 120.200 -0.019 0.000 2.418 43 E HA -0.126 4.223 4.350 -0.002 0.000 0.197 43 E C 1.550 178.212 176.600 0.105 0.000 1.026 43 E CA 1.223 57.648 56.400 0.041 0.000 0.862 43 E CB -0.135 29.568 29.700 0.004 0.000 0.799 43 E HN 0.422 nan 8.360 nan 0.000 0.518 44 S N -0.296 115.494 115.700 0.151 0.000 2.593 44 S HA 0.111 4.580 4.470 -0.002 0.000 0.217 44 S C 1.368 176.189 174.600 0.370 0.000 0.966 44 S CA -0.420 57.911 58.200 0.218 0.000 0.914 44 S CB -0.659 62.662 63.200 0.200 0.000 0.776 44 S HN 0.316 nan 8.310 nan 0.000 0.523 45 F N 2.226 122.233 119.950 0.096 0.000 2.710 45 F HA 0.293 4.819 4.527 -0.002 0.000 0.298 45 F C 1.998 177.826 175.800 0.047 0.000 1.137 45 F CA 0.065 58.110 58.000 0.074 0.000 1.444 45 F CB 0.039 39.088 39.000 0.081 0.000 1.111 45 F HN 0.567 nan 8.300 nan 0.000 0.580 46 G N 0.776 109.712 108.800 0.227 0.000 2.503 46 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.235 46 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.235 46 G C -0.864 174.102 174.900 0.109 0.000 1.179 46 G CA -0.266 44.911 45.100 0.128 0.000 0.944 46 G HN 0.192 nan 8.290 nan 0.000 0.580 47 D N 1.239 121.685 120.400 0.076 0.000 2.363 47 D HA 0.414 5.053 4.640 -0.002 0.000 0.263 47 D C 1.238 177.573 176.300 0.059 0.000 1.258 47 D CA 0.377 54.410 54.000 0.056 0.000 0.907 47 D CB -0.075 40.746 40.800 0.036 0.000 1.107 47 D HN 0.473 nan 8.370 nan 0.000 0.495 48 L N 3.010 124.267 121.223 0.056 0.000 3.229 48 L HA 0.073 4.411 4.340 -0.002 0.000 0.286 48 L C 1.896 178.784 176.870 0.029 0.000 1.239 48 L CA -0.134 54.735 54.840 0.048 0.000 1.035 48 L CB 0.152 42.252 42.059 0.068 0.000 1.408 48 L HN 0.386 nan 8.230 nan 0.000 0.593 49 S N -0.897 114.818 115.700 0.025 0.000 2.419 49 S HA -0.078 4.390 4.470 -0.002 0.000 0.233 49 S C 1.056 175.661 174.600 0.008 0.000 1.016 49 S CA 1.157 59.367 58.200 0.017 0.000 0.974 49 S CB -0.438 62.771 63.200 0.017 0.000 0.786 49 S HN 0.532 nan 8.310 nan 0.000 0.492 50 T N -3.620 110.936 114.554 0.004 0.000 2.865 50 T HA 0.598 4.947 4.350 -0.002 0.000 0.294 50 T C -2.785 171.908 174.700 -0.012 0.000 1.119 50 T CA -1.692 60.405 62.100 -0.005 0.000 1.007 50 T CB 1.353 70.218 68.868 -0.005 0.000 1.225 50 T HN -0.187 nan 8.240 nan 0.000 0.515 51 P HA -0.028 nan 4.420 nan 0.000 0.215 51 P C 1.007 178.293 177.300 -0.023 0.000 1.153 51 P CA 1.065 64.147 63.100 -0.030 0.000 0.853 51 P CB 0.012 31.689 31.700 -0.038 0.000 0.788 52 D N -0.529 119.860 120.400 -0.018 0.000 2.144 52 D HA -0.098 4.541 4.640 -0.002 0.000 0.200 52 D C 1.981 178.275 176.300 -0.010 0.000 0.978 52 D CA 1.432 55.423 54.000 -0.015 0.000 0.833 52 D CB -0.514 40.278 40.800 -0.014 0.000 0.961 52 D HN 0.079 nan 8.370 nan 0.000 0.470 53 A N 0.948 123.765 122.820 -0.005 0.000 1.933 53 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 53 A C 2.547 180.135 177.584 0.007 0.000 1.175 53 A CA 1.145 53.184 52.037 0.003 0.000 0.628 53 A CB -0.610 18.396 19.000 0.010 0.000 0.814 53 A HN 0.127 nan 8.150 nan 0.000 0.444 54 V N -0.086 119.829 119.914 0.002 0.000 2.273 54 V HA -0.224 3.894 4.120 -0.002 0.000 0.242 54 V C 2.639 178.729 176.094 -0.006 0.000 1.035 54 V CA 1.838 64.140 62.300 0.003 0.000 1.013 54 V CB -0.649 31.168 31.823 -0.010 0.000 0.652 54 V HN 0.495 nan 8.190 nan 0.000 0.452 55 M N 0.668 120.258 119.600 -0.016 0.000 2.202 55 M HA -0.103 4.376 4.480 -0.002 0.000 0.262 55 M C 2.009 178.299 176.300 -0.016 0.000 1.063 55 M CA 2.092 57.380 55.300 -0.020 0.000 1.097 55 M CB -1.547 31.038 32.600 -0.025 0.000 1.382 55 M HN 0.477 nan 8.290 nan 0.000 0.413 56 G N -0.360 108.431 108.800 -0.014 0.000 3.126 56 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.224 56 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.224 56 G C 0.545 175.435 174.900 -0.018 0.000 1.142 56 G CA -0.301 44.790 45.100 -0.015 0.000 0.759 56 G HN 0.381 nan 8.290 nan 0.000 0.550 57 N N 1.803 120.495 118.700 -0.014 0.000 2.434 57 N HA 0.055 4.794 4.740 -0.002 0.000 0.268 57 N C -0.999 174.480 175.510 -0.051 0.000 1.256 57 N CA -1.403 51.634 53.050 -0.021 0.000 0.914 57 N CB 1.948 40.439 38.487 0.008 0.000 1.088 57 N HN -0.018 nan 8.380 nan 0.000 0.478 58 P HA -0.168 nan 4.420 nan 0.000 0.218 58 P C 0.674 177.892 177.300 -0.138 0.000 1.148 58 P CA 1.542 64.595 63.100 -0.078 0.000 0.822 58 P CB 0.357 32.018 31.700 -0.066 0.000 0.784 59 K N -0.399 119.864 120.400 -0.228 0.000 2.097 59 K HA -0.025 4.294 4.320 -0.002 0.000 0.205 59 K C 2.158 178.467 176.600 -0.485 0.000 1.050 59 K CA 1.006 56.993 56.287 -0.500 0.000 0.938 59 K CB -0.767 31.204 32.500 -0.882 0.000 0.718 59 K HN 0.044 nan 8.250 nan 0.000 0.442 60 V N 2.356 122.148 119.914 -0.204 0.000 2.358 60 V HA -0.217 3.901 4.120 -0.002 0.000 0.246 60 V C 2.160 178.258 176.094 0.005 0.000 1.047 60 V CA 1.637 63.944 62.300 0.011 0.000 1.035 60 V CB -0.381 31.464 31.823 0.038 0.000 0.658 60 V HN 0.289 nan 8.190 nan 0.000 0.452 61 K N 0.280 120.661 120.400 -0.032 0.000 2.097 61 K HA -0.125 4.193 4.320 -0.002 0.000 0.206 61 K C 2.289 178.884 176.600 -0.009 0.000 1.049 61 K CA 1.497 57.773 56.287 -0.018 0.000 0.933 61 K CB -0.377 32.106 32.500 -0.028 0.000 0.717 61 K HN 0.482 nan 8.250 nan 0.000 0.442 62 A N 0.921 123.728 122.820 -0.022 0.000 1.873 62 A HA -0.198 4.120 4.320 -0.002 0.000 0.215 62 A C 1.970 179.584 177.584 0.049 0.000 1.186 62 A CA 1.607 53.641 52.037 -0.005 0.000 0.616 62 A CB -0.697 18.275 19.000 -0.046 0.000 0.823 62 A HN 0.311 nan 8.150 nan 0.000 0.442 63 H N -0.331 118.734 119.070 -0.008 0.000 2.321 63 H HA -0.016 4.539 4.556 -0.002 0.000 0.300 63 H C 2.224 177.614 175.328 0.103 0.000 1.087 63 H CA 1.797 57.909 56.048 0.107 0.000 1.319 63 H CB -0.561 29.363 29.762 0.269 0.000 1.379 63 H HN 0.361 nan 8.280 nan 0.000 0.501 64 G N 0.416 109.242 108.800 0.044 0.000 2.442 64 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.219 64 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.219 64 G C 1.678 176.566 174.900 -0.020 0.000 1.141 64 G CA 1.010 46.108 45.100 -0.003 0.000 0.763 64 G HN 0.513 nan 8.290 nan 0.000 0.554 65 K N 0.649 121.043 120.400 -0.010 0.000 2.103 65 K HA -0.019 4.300 4.320 -0.002 0.000 0.204 65 K C 2.319 178.929 176.600 0.016 0.000 1.052 65 K CA 1.417 57.709 56.287 0.010 0.000 0.945 65 K CB -0.241 32.265 32.500 0.011 0.000 0.722 65 K HN 0.294 nan 8.250 nan 0.000 0.443 66 K N 0.727 121.111 120.400 -0.027 0.000 1.985 66 K HA -0.109 4.210 4.320 -0.002 0.000 0.210 66 K C 2.004 178.600 176.600 -0.007 0.000 1.047 66 K CA 1.579 57.852 56.287 -0.025 0.000 0.932 66 K CB -0.146 32.314 32.500 -0.066 0.000 0.716 66 K HN 0.035 nan 8.250 nan 0.000 0.439 67 V N 2.119 121.979 119.914 -0.090 0.000 2.252 67 V HA -0.296 3.822 4.120 -0.002 0.000 0.249 67 V C 2.424 178.592 176.094 0.125 0.000 1.056 67 V CA 1.735 64.045 62.300 0.017 0.000 1.022 67 V CB -0.379 31.433 31.823 -0.018 0.000 0.641 67 V HN 0.438 nan 8.190 nan 0.000 0.445 68 L N -0.013 121.272 121.223 0.104 0.000 2.275 68 L HA -0.066 4.273 4.340 -0.002 0.000 0.215 68 L C 2.422 179.477 176.870 0.308 0.000 1.119 68 L CA 1.600 56.560 54.840 0.199 0.000 0.790 68 L CB -1.114 41.023 42.059 0.131 0.000 0.919 68 L HN 0.513 nan 8.230 nan 0.000 0.443 69 G N -0.469 108.456 108.800 0.207 0.000 2.433 69 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.216 69 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.216 69 G C 1.710 176.743 174.900 0.223 0.000 1.186 69 G CA 0.766 45.984 45.100 0.197 0.000 0.779 69 G HN 0.481 nan 8.290 nan 0.000 0.543 70 A N 0.151 123.103 122.820 0.220 0.000 1.933 70 A HA 0.053 4.372 4.320 -0.002 0.000 0.218 70 A C 2.188 179.981 177.584 0.348 0.000 1.175 70 A CA 1.569 53.749 52.037 0.239 0.000 0.628 70 A CB -0.517 18.642 19.000 0.266 0.000 0.814 70 A HN 0.453 nan 8.150 nan 0.000 0.444 71 F N 0.990 121.079 119.950 0.231 0.000 2.206 71 F HA -0.116 4.410 4.527 -0.002 0.000 0.298 71 F C 2.449 178.309 175.800 0.101 0.000 1.090 71 F CA 1.705 59.834 58.000 0.214 0.000 1.323 71 F CB -0.044 39.028 39.000 0.121 0.000 1.028 71 F HN 0.199 nan 8.300 nan 0.000 0.492 72 S N 0.299 116.227 115.700 0.379 0.000 2.382 72 S HA -0.195 4.274 4.470 -0.002 0.000 0.228 72 S C 1.424 176.054 174.600 0.049 0.000 1.027 72 S CA 1.433 59.788 58.200 0.258 0.000 0.991 72 S CB -0.453 63.055 63.200 0.514 0.000 0.823 72 S HN 0.439 nan 8.310 nan 0.000 0.469 73 D N 1.449 121.888 120.400 0.066 0.000 2.117 73 D HA -0.032 4.607 4.640 -0.002 0.000 0.197 73 D C 2.182 178.443 176.300 -0.064 0.000 0.987 73 D CA 1.229 55.234 54.000 0.009 0.000 0.829 73 D CB -0.897 39.898 40.800 -0.008 0.000 0.961 73 D HN 0.446 nan 8.370 nan 0.000 0.460 74 G N 0.749 109.460 108.800 -0.148 0.000 2.442 74 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.219 74 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.219 74 G C 1.550 176.309 174.900 -0.235 0.000 1.141 74 G CA 0.180 45.170 45.100 -0.183 0.000 0.763 74 G HN 0.273 nan 8.290 nan 0.000 0.554 75 L N 0.451 121.460 121.223 -0.357 0.000 2.456 75 L HA 0.036 4.375 4.340 -0.002 0.000 0.224 75 L C 2.810 179.504 176.870 -0.293 0.000 1.148 75 L CA 0.857 55.456 54.840 -0.401 0.000 0.825 75 L CB -0.209 41.495 42.059 -0.592 0.000 0.937 75 L HN 0.378 nan 8.230 nan 0.000 0.450 76 A N -1.915 120.731 122.820 -0.291 0.000 2.348 76 A HA 0.051 4.369 4.320 -0.002 0.000 0.224 76 A C 0.415 177.557 177.584 -0.737 0.000 1.227 76 A CA 0.024 51.798 52.037 -0.438 0.000 0.885 76 A CB -0.281 18.462 19.000 -0.428 0.000 0.933 76 A HN 0.497 nan 8.150 nan 0.000 0.506 77 H N -1.340 117.638 119.070 -0.153 0.000 2.779 77 H HA 0.274 4.829 4.556 -0.003 0.000 0.230 77 H C 0.583 175.828 175.328 -0.140 0.000 1.365 77 H CA -0.448 55.515 56.048 -0.142 0.000 1.086 77 H CB 0.482 30.146 29.762 -0.163 0.000 2.038 77 H HN 0.178 nan 8.280 nan 0.000 0.558 78 L N 0.518 121.678 121.223 -0.105 0.000 2.450 78 L HA -0.096 4.242 4.340 -0.002 0.000 0.224 78 L C 1.265 178.089 176.870 -0.078 0.000 1.149 78 L CA 1.508 56.279 54.840 -0.116 0.000 0.816 78 L CB -0.061 41.901 42.059 -0.162 0.000 0.932 78 L HN 0.430 nan 8.230 nan 0.000 0.449 79 D N -1.428 118.939 120.400 -0.054 0.000 2.305 79 D HA -0.015 4.624 4.640 -0.002 0.000 0.206 79 D C 0.548 176.831 176.300 -0.029 0.000 0.974 79 D CA 0.476 54.453 54.000 -0.039 0.000 0.871 79 D CB 0.213 40.995 40.800 -0.031 0.000 0.947 79 D HN 0.176 nan 8.370 nan 0.000 0.516 80 N N 0.085 118.774 118.700 -0.020 0.000 2.687 80 N HA 0.135 4.874 4.740 -0.002 0.000 0.275 80 N C 0.554 176.035 175.510 -0.049 0.000 1.789 80 N CA -0.030 52.997 53.050 -0.039 0.000 0.806 80 N CB 0.051 38.513 38.487 -0.042 0.000 1.256 80 N HN -0.072 nan 8.380 nan 0.000 0.500 81 L N 0.383 121.590 121.223 -0.026 0.000 2.056 81 L HA -0.075 4.263 4.340 -0.002 0.000 0.207 81 L C 2.019 178.921 176.870 0.052 0.000 1.078 81 L CA 1.006 55.878 54.840 0.053 0.000 0.749 81 L CB -0.136 41.965 42.059 0.069 0.000 0.901 81 L HN 0.329 nan 8.230 nan 0.000 0.433 82 K N 0.133 120.478 120.400 -0.093 0.000 2.063 82 K HA -0.124 4.194 4.320 -0.002 0.000 0.208 82 K C 2.136 178.623 176.600 -0.188 0.000 1.048 82 K CA 1.413 57.518 56.287 -0.304 0.000 0.928 82 K CB -0.561 31.608 32.500 -0.551 0.000 0.713 82 K HN 0.404 nan 8.250 nan 0.000 0.442 83 G N 1.286 110.010 108.800 -0.126 0.000 2.433 83 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.216 83 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.216 83 G C 1.540 176.374 174.900 -0.110 0.000 1.186 83 G CA 1.382 46.429 45.100 -0.089 0.000 0.779 83 G HN 0.208 nan 8.290 nan 0.000 0.543 84 T N 0.887 115.326 114.554 -0.192 0.000 2.665 84 T HA -0.117 4.232 4.350 -0.002 0.000 0.268 84 T C 1.859 176.318 174.700 -0.401 0.000 1.035 84 T CA 1.164 63.037 62.100 -0.379 0.000 1.151 84 T CB -0.340 68.211 68.868 -0.528 0.000 0.862 84 T HN 0.258 nan 8.240 nan 0.000 0.438 85 F N 0.737 120.655 119.950 -0.054 0.000 2.732 85 F HA 0.418 4.944 4.527 -0.002 0.000 0.303 85 F C 2.181 178.018 175.800 0.062 0.000 1.110 85 F CA -0.350 57.640 58.000 -0.017 0.000 1.355 85 F CB -0.268 38.698 39.000 -0.057 0.000 1.081 85 F HN 0.107 nan 8.300 nan 0.000 0.565 86 A N 0.515 123.473 122.820 0.229 0.000 1.883 86 A HA -0.258 4.061 4.320 -0.002 0.000 0.217 86 A C 2.361 180.034 177.584 0.149 0.000 1.186 86 A CA 2.594 54.794 52.037 0.272 0.000 0.624 86 A CB -1.290 17.855 19.000 0.243 0.000 0.822 86 A HN 0.397 nan 8.150 nan 0.000 0.444 87 T N -2.078 112.534 114.554 0.097 0.000 2.821 87 T HA -0.055 4.294 4.350 -0.002 0.000 0.267 87 T C 1.687 176.451 174.700 0.105 0.000 1.046 87 T CA 1.302 63.444 62.100 0.070 0.000 1.139 87 T CB -0.338 68.553 68.868 0.039 0.000 0.871 87 T HN 0.090 nan 8.240 nan 0.000 0.454 88 L N 1.627 122.948 121.223 0.163 0.000 2.056 88 L HA 0.073 4.412 4.340 -0.002 0.000 0.207 88 L C 2.947 179.981 176.870 0.273 0.000 1.078 88 L CA 1.376 56.369 54.840 0.255 0.000 0.749 88 L CB -1.367 40.877 42.059 0.309 0.000 0.901 88 L HN 0.390 nan 8.230 nan 0.000 0.433 89 S N -0.755 115.057 115.700 0.187 0.000 2.359 89 S HA -0.223 4.246 4.470 -0.002 0.000 0.224 89 S C 1.871 176.502 174.600 0.053 0.000 1.035 89 S CA 1.610 59.902 58.200 0.153 0.000 1.018 89 S CB -0.124 63.175 63.200 0.165 0.000 0.876 89 S HN 0.554 nan 8.310 nan 0.000 0.448 90 E N 0.263 120.476 120.200 0.022 0.000 2.077 90 E HA -0.151 4.197 4.350 -0.002 0.000 0.193 90 E C 2.105 178.671 176.600 -0.058 0.000 0.989 90 E CA 1.329 57.706 56.400 -0.040 0.000 0.800 90 E CB -0.292 29.399 29.700 -0.016 0.000 0.746 90 E HN 0.427 nan 8.360 nan 0.000 0.452 91 L N 0.494 121.722 121.223 0.008 0.000 2.017 91 L HA -0.188 4.150 4.340 -0.002 0.000 0.208 91 L C 2.042 178.849 176.870 -0.105 0.000 1.073 91 L CA 1.939 56.754 54.840 -0.042 0.000 0.745 91 L CB -0.305 41.750 42.059 -0.007 0.000 0.894 91 L HN 0.090 nan 8.230 nan 0.000 0.432 92 H N -2.029 117.021 119.070 -0.034 0.000 2.422 92 H HA -0.205 4.349 4.556 -0.003 0.000 0.298 92 H C 2.341 177.587 175.328 -0.138 0.000 1.098 92 H CA 1.803 57.872 56.048 0.035 0.000 1.315 92 H CB -0.598 29.384 29.762 0.368 0.000 1.382 92 H HN 0.579 nan 8.280 nan 0.000 0.523 93 C N 0.490 119.545 119.300 -0.407 0.000 2.610 93 C HA -0.103 4.356 4.460 -0.002 0.000 0.285 93 C C 2.292 177.060 174.990 -0.370 0.000 1.267 93 C CA 1.145 59.689 59.018 -0.790 0.000 1.716 93 C CB -0.526 26.416 27.740 -1.330 0.000 2.117 93 C HN 0.553 nan 8.230 nan 0.000 0.481 94 D N 0.122 120.353 120.400 -0.280 0.000 2.178 94 D HA -0.057 4.581 4.640 -0.002 0.000 0.202 94 D C 2.083 178.207 176.300 -0.294 0.000 0.974 94 D CA 1.306 55.205 54.000 -0.167 0.000 0.841 94 D CB -0.233 40.547 40.800 -0.034 0.000 0.953 94 D HN 0.494 nan 8.370 nan 0.000 0.478 95 K N -0.482 119.706 120.400 -0.352 0.000 2.286 95 K HA 0.268 4.587 4.320 -0.002 0.000 0.203 95 K C 2.081 178.347 176.600 -0.558 0.000 1.078 95 K CA 0.083 56.151 56.287 -0.364 0.000 0.957 95 K CB 0.256 32.643 32.500 -0.188 0.000 1.018 95 K HN -0.028 nan 8.250 nan 0.000 0.484 96 L N 0.185 121.138 121.223 -0.450 0.000 2.270 96 L HA 0.046 4.385 4.340 -0.002 0.000 0.210 96 L C -0.262 176.483 176.870 -0.210 0.000 1.104 96 L CA 0.302 54.959 54.840 -0.304 0.000 0.804 96 L CB -0.536 41.346 42.059 -0.295 0.000 0.937 96 L HN 0.424 nan 8.230 nan 0.000 0.450 97 H N -0.937 118.143 119.070 0.017 0.000 2.756 97 H HA -0.098 4.457 4.556 -0.002 0.000 0.315 97 H C -0.346 175.080 175.328 0.163 0.000 1.210 97 H CA 0.080 56.179 56.048 0.086 0.000 1.150 97 H CB -2.197 27.619 29.762 0.090 0.000 1.463 97 H HN 0.093 nan 8.280 nan 0.000 0.427 98 V N 1.678 121.677 119.914 0.141 0.000 2.385 98 V HA 0.029 4.147 4.120 -0.002 0.000 0.269 98 V C 1.001 177.100 176.094 0.007 0.000 1.043 98 V CA -0.502 61.725 62.300 -0.122 0.000 0.906 98 V CB 1.661 33.257 31.823 -0.378 0.000 0.995 98 V HN 0.325 nan 8.190 nan 0.000 0.467 99 D N 8.038 128.446 120.400 0.014 0.000 2.487 99 D HA 0.056 4.694 4.640 -0.002 0.000 0.243 99 D C -1.452 174.584 176.300 -0.440 0.000 1.154 99 D CA -1.583 52.355 54.000 -0.105 0.000 0.876 99 D CB 1.756 42.569 40.800 0.022 0.000 1.161 99 D HN 0.238 nan 8.370 nan 0.000 0.478 100 P HA -0.134 nan 4.420 nan 0.000 0.223 100 P C 0.938 177.972 177.300 -0.444 0.000 1.144 100 P CA 0.723 63.411 63.100 -0.686 0.000 0.783 100 P CB 0.281 31.679 31.700 -0.503 0.000 0.771 101 E N 0.531 120.564 120.200 -0.279 0.000 2.209 101 E HA -0.200 4.148 4.350 -0.002 0.000 0.196 101 E C 1.557 178.057 176.600 -0.167 0.000 0.993 101 E CA 1.465 57.775 56.400 -0.150 0.000 0.819 101 E CB -1.120 28.538 29.700 -0.069 0.000 0.745 101 E HN 0.278 nan 8.360 nan 0.000 0.477 102 N N -1.010 117.522 118.700 -0.280 0.000 2.104 102 N HA -0.164 4.574 4.740 -0.002 0.000 0.190 102 N C 1.237 176.642 175.510 -0.176 0.000 1.024 102 N CA 1.506 54.412 53.050 -0.240 0.000 0.853 102 N CB -0.259 38.038 38.487 -0.317 0.000 1.008 102 N HN 0.178 nan 8.380 nan 0.000 0.424 103 F N 1.132 121.043 119.950 -0.066 0.000 2.216 103 F HA -0.018 4.508 4.527 -0.001 0.000 0.300 103 F C 2.113 177.880 175.800 -0.055 0.000 1.085 103 F CA 0.737 58.691 58.000 -0.077 0.000 1.326 103 F CB -0.469 38.456 39.000 -0.125 0.000 1.027 103 F HN 0.029 nan 8.300 nan 0.000 0.497 104 R N 0.371 120.912 120.500 0.068 0.000 2.093 104 R HA 0.033 4.371 4.340 -0.002 0.000 0.224 104 R C 2.177 178.477 176.300 0.001 0.000 1.101 104 R CA 0.890 57.013 56.100 0.039 0.000 0.979 104 R CB -0.944 29.364 30.300 0.013 0.000 0.877 104 R HN 0.329 nan 8.270 nan 0.000 0.441 105 L N 1.046 122.231 121.223 -0.062 0.000 2.012 105 L HA -0.196 4.143 4.340 -0.002 0.000 0.210 105 L C 2.545 179.402 176.870 -0.021 0.000 1.073 105 L CA 0.934 55.686 54.840 -0.147 0.000 0.748 105 L CB -0.544 41.322 42.059 -0.322 0.000 0.891 105 L HN 0.128 nan 8.230 nan 0.000 0.431 106 L N 0.374 121.611 121.223 0.024 0.000 2.079 106 L HA -0.125 4.213 4.340 -0.002 0.000 0.210 106 L C 2.330 179.223 176.870 0.038 0.000 1.081 106 L CA 2.151 57.023 54.840 0.053 0.000 0.752 106 L CB -1.079 41.031 42.059 0.085 0.000 0.896 106 L HN 0.166 nan 8.230 nan 0.000 0.433 107 G N -0.849 107.985 108.800 0.057 0.000 2.446 107 G HA2 -0.326 3.632 3.960 -0.002 0.000 0.217 107 G HA3 -0.326 3.632 3.960 -0.002 0.000 0.217 107 G C 1.455 176.399 174.900 0.075 0.000 1.168 107 G CA 0.878 46.021 45.100 0.071 0.000 0.771 107 G HN 0.455 nan 8.290 nan 0.000 0.551 108 N N 0.291 119.034 118.700 0.073 0.000 2.120 108 N HA -0.089 4.649 4.740 -0.002 0.000 0.188 108 N C 2.359 177.920 175.510 0.085 0.000 1.024 108 N CA 1.040 54.144 53.050 0.089 0.000 0.852 108 N CB -0.593 37.945 38.487 0.084 0.000 1.003 108 N HN 0.183 nan 8.380 nan 0.000 0.424 109 V N 1.394 121.359 119.914 0.085 0.000 2.287 109 V HA -0.199 3.920 4.120 -0.002 0.000 0.248 109 V C 2.372 178.465 176.094 -0.002 0.000 1.053 109 V CA 1.186 63.522 62.300 0.060 0.000 1.027 109 V CB -0.595 31.277 31.823 0.082 0.000 0.646 109 V HN 0.223 nan 8.190 nan 0.000 0.447 110 L N 0.103 121.314 121.223 -0.020 0.000 2.042 110 L HA -0.140 4.199 4.340 -0.002 0.000 0.210 110 L C 2.348 179.171 176.870 -0.079 0.000 1.076 110 L CA 1.923 56.719 54.840 -0.073 0.000 0.749 110 L CB -0.563 41.424 42.059 -0.120 0.000 0.893 110 L HN 0.144 nan 8.230 nan 0.000 0.432 111 V N -1.167 118.746 119.914 -0.002 0.000 2.407 111 V HA -0.353 3.765 4.120 -0.002 0.000 0.248 111 V C 2.621 178.658 176.094 -0.095 0.000 1.055 111 V CA 1.871 64.181 62.300 0.017 0.000 1.049 111 V CB -0.944 31.002 31.823 0.205 0.000 0.662 111 V HN 0.654 nan 8.190 nan 0.000 0.455 112 C N -0.743 118.540 119.300 -0.028 0.000 2.446 112 C HA -0.083 4.376 4.460 -0.002 0.000 0.277 112 C C 2.754 177.702 174.990 -0.069 0.000 1.275 112 C CA 0.691 59.693 59.018 -0.027 0.000 1.727 112 C CB -0.795 26.946 27.740 0.001 0.000 2.010 112 C HN 0.441 nan 8.230 nan 0.000 0.486 113 V N 1.252 121.107 119.914 -0.099 0.000 2.343 113 V HA -0.226 3.893 4.120 -0.002 0.000 0.247 113 V C 2.318 178.295 176.094 -0.195 0.000 1.051 113 V CA 1.896 64.132 62.300 -0.107 0.000 1.036 113 V CB -0.632 31.083 31.823 -0.180 0.000 0.654 113 V HN 0.559 nan 8.190 nan 0.000 0.451 114 L N 0.007 121.018 121.223 -0.352 0.000 2.141 114 L HA -0.124 4.214 4.340 -0.002 0.000 0.209 114 L C 2.681 179.219 176.870 -0.554 0.000 1.094 114 L CA 1.432 55.980 54.840 -0.487 0.000 0.763 114 L CB -0.790 40.789 42.059 -0.799 0.000 0.908 114 L HN 0.355 nan 8.230 nan 0.000 0.437 115 A N -1.070 121.383 122.820 -0.612 0.000 1.897 115 A HA -0.241 4.077 4.320 -0.002 0.000 0.215 115 A C 2.253 179.851 177.584 0.023 0.000 1.181 115 A CA 1.335 53.222 52.037 -0.249 0.000 0.620 115 A CB -0.893 18.101 19.000 -0.010 0.000 0.821 115 A HN 0.476 nan 8.150 nan 0.000 0.443 116 H N -1.176 117.865 119.070 -0.048 0.000 2.319 116 H HA -0.196 4.359 4.556 -0.002 0.000 0.299 116 H C 2.040 177.369 175.328 0.003 0.000 1.092 116 H CA 2.101 58.157 56.048 0.015 0.000 1.302 116 H CB -0.137 29.671 29.762 0.076 0.000 1.373 116 H HN 0.722 nan 8.280 nan 0.000 0.497 117 H N -1.411 117.509 119.070 -0.250 0.000 2.333 117 H HA -0.088 4.467 4.556 -0.003 0.000 0.302 117 H C 1.743 176.750 175.328 -0.535 0.000 1.075 117 H CA 1.108 56.879 56.048 -0.461 0.000 1.348 117 H CB -0.024 29.421 29.762 -0.527 0.000 1.393 117 H HN 0.333 nan 8.280 nan 0.000 0.509 118 F N 0.598 120.536 119.950 -0.020 0.000 2.776 118 F HA 0.135 4.661 4.527 -0.003 0.000 0.300 118 F C 1.905 177.726 175.800 0.035 0.000 1.116 118 F CA 0.328 58.335 58.000 0.011 0.000 1.375 118 F CB 0.223 39.255 39.000 0.053 0.000 1.109 118 F HN 0.249 nan 8.300 nan 0.000 0.585 119 G N 1.721 110.601 108.800 0.133 0.000 2.652 119 G HA2 -0.487 3.472 3.960 -0.002 0.000 0.318 119 G HA3 -0.487 3.472 3.960 -0.002 0.000 0.318 119 G C 1.492 176.503 174.900 0.184 0.000 1.295 119 G CA 0.734 45.902 45.100 0.113 0.000 0.999 119 G HN 0.319 nan 8.290 nan 0.000 0.548 120 K N 1.564 122.044 120.400 0.133 0.000 2.218 120 K HA -0.129 4.190 4.320 -0.002 0.000 0.205 120 K C 2.125 178.814 176.600 0.148 0.000 1.046 120 K CA 2.580 58.941 56.287 0.124 0.000 0.933 120 K CB -0.438 32.111 32.500 0.081 0.000 0.728 120 K HN 0.750 nan 8.250 nan 0.000 0.454 121 E N -0.537 119.780 120.200 0.194 0.000 2.268 121 E HA -0.108 4.241 4.350 -0.002 0.000 0.195 121 E C -0.251 176.475 176.600 0.210 0.000 0.995 121 E CA 0.112 56.628 56.400 0.193 0.000 0.836 121 E CB -0.052 29.801 29.700 0.257 0.000 0.763 121 E HN 0.254 nan 8.360 nan 0.000 0.491 122 F N 2.473 122.479 119.950 0.094 0.000 2.626 122 F HA 0.077 4.603 4.527 -0.002 0.000 0.353 122 F C 0.212 176.050 175.800 0.064 0.000 1.230 122 F CA -0.392 57.646 58.000 0.063 0.000 1.298 122 F CB -0.380 38.673 39.000 0.089 0.000 1.670 122 F HN -0.208 nan 8.300 nan 0.000 0.633 123 T N 2.008 116.519 114.554 -0.072 0.000 2.856 123 T HA 0.152 4.500 4.350 -0.002 0.000 0.306 123 T C -1.534 173.070 174.700 -0.160 0.000 1.062 123 T CA -1.344 60.712 62.100 -0.072 0.000 1.083 123 T CB 0.970 69.813 68.868 -0.042 0.000 0.984 123 T HN 0.184 nan 8.240 nan 0.000 0.542 124 P HA -0.093 nan 4.420 nan 0.000 0.215 124 P C -1.350 175.886 177.300 -0.105 0.000 1.163 124 P CA 1.555 64.612 63.100 -0.073 0.000 0.894 124 P CB -1.215 30.471 31.700 -0.024 0.000 0.791 125 P HA -0.051 nan 4.420 nan 0.000 0.221 125 P C 1.568 178.799 177.300 -0.116 0.000 1.150 125 P CA 0.900 63.951 63.100 -0.081 0.000 0.800 125 P CB -0.384 31.283 31.700 -0.056 0.000 0.787 126 V N 0.079 119.880 119.914 -0.188 0.000 2.488 126 V HA -0.186 3.932 4.120 -0.002 0.000 0.246 126 V C 2.789 178.723 176.094 -0.267 0.000 1.046 126 V CA 1.566 63.751 62.300 -0.192 0.000 1.053 126 V CB -1.046 30.661 31.823 -0.194 0.000 0.679 126 V HN 0.170 nan 8.190 nan 0.000 0.458 127 Q N 0.232 119.703 119.800 -0.548 0.000 2.084 127 Q HA -0.202 4.136 4.340 -0.002 0.000 0.202 127 Q C 2.242 178.215 176.000 -0.046 0.000 0.978 127 Q CA 1.910 57.456 55.803 -0.429 0.000 0.844 127 Q CB -0.224 28.310 28.738 -0.341 0.000 0.898 127 Q HN 0.611 nan 8.270 nan 0.000 0.426 128 A N 0.831 123.614 122.820 -0.061 0.000 1.940 128 A HA -0.140 4.179 4.320 -0.002 0.000 0.219 128 A C 2.260 179.842 177.584 -0.003 0.000 1.176 128 A CA 1.757 53.788 52.037 -0.010 0.000 0.631 128 A CB -0.863 18.125 19.000 -0.019 0.000 0.814 128 A HN 0.567 nan 8.150 nan 0.000 0.446 129 A N -1.660 121.140 122.820 -0.034 0.000 1.898 129 A HA -0.033 4.286 4.320 -0.002 0.000 0.216 129 A C 2.085 179.612 177.584 -0.095 0.000 1.181 129 A CA 1.455 53.438 52.037 -0.089 0.000 0.620 129 A CB -0.754 18.159 19.000 -0.145 0.000 0.819 129 A HN 0.554 nan 8.150 nan 0.000 0.442 130 Y N 0.335 120.651 120.300 0.026 0.000 2.293 130 Y HA -0.189 4.359 4.550 -0.002 0.000 0.291 130 Y C 2.836 178.806 175.900 0.117 0.000 1.137 130 Y CA 1.643 59.816 58.100 0.121 0.000 1.202 130 Y CB -0.055 38.573 38.460 0.280 0.000 0.990 130 Y HN 0.316 nan 8.280 nan 0.000 0.537 131 Q N 0.531 120.459 119.800 0.214 0.000 2.084 131 Q HA -0.209 4.129 4.340 -0.002 0.000 0.202 131 Q C 2.055 178.111 176.000 0.094 0.000 0.978 131 Q CA 1.505 57.400 55.803 0.153 0.000 0.844 131 Q CB -0.371 28.435 28.738 0.114 0.000 0.898 131 Q HN 0.491 nan 8.270 nan 0.000 0.426 132 K N -0.008 120.420 120.400 0.047 0.000 2.097 132 K HA -0.098 4.220 4.320 -0.002 0.000 0.206 132 K C 2.209 178.805 176.600 -0.007 0.000 1.049 132 K CA 1.231 57.525 56.287 0.012 0.000 0.933 132 K CB -0.050 32.438 32.500 -0.020 0.000 0.717 132 K HN -0.012 nan 8.250 nan 0.000 0.442 133 V N 1.138 121.038 119.914 -0.023 0.000 2.307 133 V HA -0.210 3.909 4.120 -0.002 0.000 0.245 133 V C 2.332 178.439 176.094 0.022 0.000 1.045 133 V CA 1.816 64.078 62.300 -0.062 0.000 1.024 133 V CB -0.434 31.283 31.823 -0.177 0.000 0.651 133 V HN 0.262 nan 8.190 nan 0.000 0.449 134 V N -0.536 119.471 119.914 0.154 0.000 2.490 134 V HA -0.123 3.996 4.120 -0.002 0.000 0.250 134 V C 2.406 178.560 176.094 0.099 0.000 1.061 134 V CA 1.927 64.353 62.300 0.209 0.000 1.064 134 V CB -1.214 30.754 31.823 0.243 0.000 0.670 134 V HN 0.374 nan 8.190 nan 0.000 0.461 135 A N 1.310 124.169 122.820 0.065 0.000 1.898 135 A HA 0.127 4.446 4.320 -0.002 0.000 0.216 135 A C 2.403 179.988 177.584 0.002 0.000 1.181 135 A CA 1.716 53.775 52.037 0.036 0.000 0.620 135 A CB -1.463 17.559 19.000 0.037 0.000 0.819 135 A HN 0.698 nan 8.150 nan 0.000 0.442 136 G N -0.421 108.368 108.800 -0.018 0.000 2.418 136 G HA2 -0.120 3.838 3.960 -0.002 0.000 0.217 136 G HA3 -0.120 3.838 3.960 -0.002 0.000 0.217 136 G C 1.493 176.342 174.900 -0.085 0.000 1.158 136 G CA 1.321 46.394 45.100 -0.045 0.000 0.771 136 G HN 0.316 nan 8.290 nan 0.000 0.545 137 V N 1.521 121.359 119.914 -0.127 0.000 2.358 137 V HA -0.098 4.021 4.120 -0.002 0.000 0.246 137 V C 3.320 179.221 176.094 -0.323 0.000 1.047 137 V CA 1.925 64.048 62.300 -0.296 0.000 1.035 137 V CB -0.891 30.745 31.823 -0.311 0.000 0.658 137 V HN 0.467 nan 8.190 nan 0.000 0.452 138 A N 0.380 123.115 122.820 -0.141 0.000 1.908 138 A HA -0.283 4.036 4.320 -0.002 0.000 0.218 138 A C 2.055 179.613 177.584 -0.044 0.000 1.181 138 A CA 2.361 54.362 52.037 -0.060 0.000 0.627 138 A CB -0.876 18.163 19.000 0.065 0.000 0.818 138 A HN 0.705 nan 8.150 nan 0.000 0.445 139 N N -0.023 118.656 118.700 -0.036 0.000 2.084 139 N HA -0.074 4.665 4.740 -0.002 0.000 0.190 139 N C 2.007 177.526 175.510 0.014 0.000 1.030 139 N CA 1.011 54.062 53.050 0.002 0.000 0.849 139 N CB -0.261 38.227 38.487 0.003 0.000 1.012 139 N HN 0.495 nan 8.380 nan 0.000 0.423 140 A N 1.275 124.064 122.820 -0.052 0.000 1.902 140 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 140 A C 2.102 179.725 177.584 0.065 0.000 1.181 140 A CA 1.057 53.086 52.037 -0.014 0.000 0.623 140 A CB -0.685 18.306 19.000 -0.015 0.000 0.818 140 A HN 0.208 nan 8.150 nan 0.000 0.443 141 L N -1.272 119.827 121.223 -0.207 0.000 2.291 141 L HA -0.094 4.245 4.340 -0.002 0.000 0.214 141 L C 2.625 179.523 176.870 0.047 0.000 1.120 141 L CA 0.786 55.428 54.840 -0.331 0.000 0.799 141 L CB -0.160 41.222 42.059 -1.128 0.000 0.925 141 L HN 0.458 nan 8.230 nan 0.000 0.446 142 A N -1.231 121.663 122.820 0.123 0.000 2.220 142 A HA -0.077 4.242 4.320 -0.002 0.000 0.211 142 A C 1.870 179.626 177.584 0.287 0.000 1.176 142 A CA 0.426 52.575 52.037 0.187 0.000 0.834 142 A CB -0.617 18.387 19.000 0.006 0.000 0.868 142 A HN 0.622 nan 8.150 nan 0.000 0.488 143 H N 0.030 119.194 119.070 0.156 0.000 2.390 143 H HA -0.045 4.510 4.556 -0.002 0.000 0.298 143 H C 1.084 176.523 175.328 0.185 0.000 1.106 143 H CA 1.964 58.094 56.048 0.138 0.000 1.297 143 H CB 0.065 29.879 29.762 0.087 0.000 1.375 143 H HN 0.154 nan 8.280 nan 0.000 0.509 144 K N 0.596 120.820 120.400 -0.293 0.000 2.437 144 K HA 0.039 4.358 4.320 -0.002 0.000 0.198 144 K C -0.640 176.016 176.600 0.093 0.000 1.024 144 K CA -0.138 56.007 56.287 -0.236 0.000 1.148 144 K CB -0.086 32.233 32.500 -0.301 0.000 0.860 144 K HN 0.422 nan 8.250 nan 0.000 0.515 145 Y N 1.112 121.434 120.300 0.035 0.000 2.336 145 Y HA 0.022 4.571 4.550 -0.003 0.000 0.331 145 Y C 1.124 177.089 175.900 0.108 0.000 1.211 145 Y CA -0.078 58.058 58.100 0.059 0.000 1.346 145 Y CB 0.657 39.143 38.460 0.043 0.000 1.271 145 Y HN 0.278 nan 8.280 nan 0.000 0.538 146 H N 0.000 119.152 119.070 0.137 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.096 56.048 0.081 0.000 1.023 146 H CB 0.000 29.779 29.762 0.028 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496