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 1j40_1_F 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 0.000 175.878 176.094 -0.359 0.000 1.182 1 V CA 0.000 62.021 62.300 -0.464 0.000 1.235 1 V CB 0.000 31.245 31.823 -0.963 0.000 1.184 2 H N -0.146 118.906 119.070 -0.029 0.000 2.946 2 H HA 0.738 5.294 4.556 -0.000 0.000 0.217 2 H C -1.080 174.226 175.328 -0.037 0.000 1.393 2 H CA -0.515 55.516 56.048 -0.029 0.000 1.306 2 H CB -0.569 29.180 29.762 -0.022 0.000 2.062 2 H HN 0.336 nan 8.280 nan 0.000 0.520 3 L N 1.120 122.390 121.223 0.078 0.000 2.276 3 L HA 0.367 4.707 4.340 -0.000 0.000 0.286 3 L C 0.852 177.723 176.870 0.002 0.000 1.061 3 L CA -0.040 54.815 54.840 0.024 0.000 0.807 3 L CB 1.641 43.679 42.059 -0.034 0.000 1.177 3 L HN 0.425 nan 8.230 nan 0.000 0.429 4 T N 4.813 119.364 114.554 -0.006 0.000 2.855 4 T HA 0.067 4.417 4.350 -0.000 0.000 0.314 4 T C -1.503 173.182 174.700 -0.025 0.000 1.077 4 T CA -0.911 61.180 62.100 -0.014 0.000 1.095 4 T CB 1.019 69.875 68.868 -0.019 0.000 0.987 4 T HN 0.425 nan 8.240 nan 0.000 0.546 5 P HA -0.123 nan 4.420 nan 0.000 0.216 5 P C 1.455 178.738 177.300 -0.028 0.000 1.153 5 P CA 0.762 63.847 63.100 -0.025 0.000 0.858 5 P CB 0.099 31.788 31.700 -0.019 0.000 0.789 6 E N 0.469 120.653 120.200 -0.026 0.000 2.110 6 E HA -0.233 4.116 4.350 -0.000 0.000 0.193 6 E C 1.727 178.305 176.600 -0.037 0.000 0.988 6 E CA 1.348 57.732 56.400 -0.027 0.000 0.804 6 E CB -0.243 29.443 29.700 -0.024 0.000 0.745 6 E HN 0.320 nan 8.360 nan 0.000 0.458 7 E N 0.312 120.484 120.200 -0.046 0.000 2.072 7 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 7 E C 2.245 178.792 176.600 -0.089 0.000 0.985 7 E CA 0.978 57.338 56.400 -0.066 0.000 0.801 7 E CB 0.054 29.715 29.700 -0.064 0.000 0.750 7 E HN 0.169 nan 8.360 nan 0.000 0.452 8 K N 0.433 120.787 120.400 -0.077 0.000 2.057 8 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 8 K C 2.394 178.954 176.600 -0.068 0.000 1.049 8 K CA 1.221 57.455 56.287 -0.088 0.000 0.931 8 K CB -0.199 32.259 32.500 -0.070 0.000 0.714 8 K HN -0.062 nan 8.250 nan 0.000 0.440 9 S N 0.536 116.209 115.700 -0.044 0.000 2.359 9 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 9 S C 2.056 176.647 174.600 -0.015 0.000 1.035 9 S CA 1.415 59.601 58.200 -0.024 0.000 1.018 9 S CB -0.242 62.948 63.200 -0.017 0.000 0.876 9 S HN 0.377 nan 8.310 nan 0.000 0.448 10 A N 0.690 123.495 122.820 -0.024 0.000 1.902 10 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 10 A C 2.378 179.974 177.584 0.020 0.000 1.181 10 A CA 1.741 53.774 52.037 -0.007 0.000 0.623 10 A CB -1.071 17.917 19.000 -0.020 0.000 0.818 10 A HN 0.455 nan 8.150 nan 0.000 0.443 11 V N -0.239 119.638 119.914 -0.062 0.000 2.295 11 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 11 V C 2.783 178.909 176.094 0.054 0.000 1.049 11 V CA 2.552 64.759 62.300 -0.155 0.000 1.024 11 V CB -1.209 30.333 31.823 -0.469 0.000 0.648 11 V HN 0.616 nan 8.190 nan 0.000 0.447 12 T N 0.277 114.841 114.554 0.017 0.000 2.746 12 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 12 T C 2.035 176.820 174.700 0.142 0.000 1.039 12 T CA 1.589 63.739 62.100 0.083 0.000 1.142 12 T CB -0.437 68.443 68.868 0.020 0.000 0.866 12 T HN 0.570 nan 8.240 nan 0.000 0.444 13 A N 1.063 123.937 122.820 0.090 0.000 1.877 13 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 13 A C 2.256 179.885 177.584 0.075 0.000 1.186 13 A CA 1.271 53.352 52.037 0.073 0.000 0.620 13 A CB -0.867 18.157 19.000 0.039 0.000 0.822 13 A HN 0.400 nan 8.150 nan 0.000 0.443 14 L N -1.388 119.878 121.223 0.071 0.000 2.056 14 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 14 L C 2.333 179.226 176.870 0.039 0.000 1.078 14 L CA 1.618 56.398 54.840 -0.100 0.000 0.749 14 L CB -0.401 41.576 42.059 -0.135 0.000 0.901 14 L HN 0.701 nan 8.230 nan 0.000 0.433 15 W N 0.098 121.439 121.300 0.069 0.000 2.374 15 W HA -0.133 4.527 4.660 -0.000 0.000 0.288 15 W C 1.935 178.515 176.519 0.102 0.000 1.218 15 W CA 1.190 58.608 57.345 0.122 0.000 1.245 15 W CB -0.288 29.265 29.460 0.156 0.000 1.126 15 W HN 0.366 nan 8.180 nan 0.000 0.545 16 G N 0.660 109.577 108.800 0.196 0.000 2.479 16 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.220 16 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.220 16 G C 1.424 176.353 174.900 0.049 0.000 1.115 16 G CA 0.670 45.831 45.100 0.102 0.000 0.757 16 G HN 0.276 nan 8.290 nan 0.000 0.560 17 K N -0.215 120.235 120.400 0.085 0.000 2.358 17 K HA 0.248 4.568 4.320 -0.000 0.000 0.197 17 K C 0.087 176.791 176.600 0.174 0.000 1.025 17 K CA -0.337 56.048 56.287 0.163 0.000 1.104 17 K CB 1.176 33.872 32.500 0.327 0.000 0.855 17 K HN 0.098 nan 8.250 nan 0.000 0.531 18 V N 3.132 123.053 119.914 0.011 0.000 2.572 18 V HA -0.038 4.082 4.120 -0.000 0.000 0.291 18 V C 0.428 176.411 176.094 -0.186 0.000 1.039 18 V CA -0.531 61.676 62.300 -0.154 0.000 1.055 18 V CB 0.635 32.064 31.823 -0.658 0.000 0.969 18 V HN 0.295 nan 8.190 nan 0.000 0.482 19 N N 4.380 123.001 118.700 -0.132 0.000 2.416 19 N HA -0.014 4.726 4.740 -0.000 0.000 0.271 19 N C 0.955 176.390 175.510 -0.125 0.000 1.245 19 N CA 0.209 53.197 53.050 -0.103 0.000 0.940 19 N CB 1.456 39.906 38.487 -0.062 0.000 1.175 19 N HN 0.600 nan 8.380 nan 0.000 0.483 20 V N 0.642 120.490 119.914 -0.111 0.000 2.913 20 V HA -0.031 4.089 4.120 -0.000 0.000 0.260 20 V C 0.909 176.977 176.094 -0.043 0.000 1.098 20 V CA 1.366 63.615 62.300 -0.086 0.000 1.121 20 V CB -0.120 31.676 31.823 -0.045 0.000 0.714 20 V HN 0.390 nan 8.190 nan 0.000 0.487 21 D N -0.075 120.302 120.400 -0.039 0.000 2.348 21 D HA 0.049 4.689 4.640 -0.000 0.000 0.211 21 D C 1.911 178.197 176.300 -0.023 0.000 0.998 21 D CA 0.687 54.673 54.000 -0.024 0.000 0.873 21 D CB 0.424 41.211 40.800 -0.022 0.000 0.925 21 D HN 0.574 nan 8.370 nan 0.000 0.524 22 E N -0.234 119.947 120.200 -0.031 0.000 2.399 22 E HA 0.070 4.420 4.350 -0.000 0.000 0.206 22 E C 2.226 178.809 176.600 -0.029 0.000 0.812 22 E CA 0.091 56.482 56.400 -0.015 0.000 1.138 22 E CB 0.365 30.068 29.700 0.006 0.000 1.140 22 E HN 0.003 nan 8.360 nan 0.000 0.536 23 V N 1.451 121.314 119.914 -0.085 0.000 2.427 23 V HA -0.143 3.977 4.120 -0.000 0.000 0.248 23 V C 2.332 178.354 176.094 -0.120 0.000 1.051 23 V CA 2.202 64.393 62.300 -0.182 0.000 1.048 23 V CB -0.862 30.766 31.823 -0.325 0.000 0.666 23 V HN 0.315 nan 8.190 nan 0.000 0.456 24 G N 0.095 108.861 108.800 -0.057 0.000 2.421 24 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 24 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 24 G C 1.636 176.543 174.900 0.011 0.000 1.171 24 G CA 0.922 46.027 45.100 0.008 0.000 0.775 24 G HN 0.575 nan 8.290 nan 0.000 0.543 25 G N 0.378 109.180 108.800 0.003 0.000 2.422 25 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 25 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 25 G C 1.626 176.525 174.900 -0.001 0.000 1.146 25 G CA 1.038 46.143 45.100 0.010 0.000 0.769 25 G HN 0.522 nan 8.290 nan 0.000 0.547 26 E N 0.396 120.588 120.200 -0.015 0.000 2.072 26 E HA 0.005 4.355 4.350 -0.000 0.000 0.191 26 E C 2.933 179.513 176.600 -0.032 0.000 0.985 26 E CA 0.682 57.073 56.400 -0.015 0.000 0.801 26 E CB -0.124 29.574 29.700 -0.003 0.000 0.750 26 E HN 0.410 nan 8.360 nan 0.000 0.452 27 A N 1.203 123.994 122.820 -0.048 0.000 1.873 27 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 27 A C 2.148 179.737 177.584 0.009 0.000 1.186 27 A CA 0.935 52.951 52.037 -0.035 0.000 0.616 27 A CB -0.509 18.456 19.000 -0.058 0.000 0.823 27 A HN 0.207 nan 8.150 nan 0.000 0.442 28 L N 0.159 121.396 121.223 0.023 0.000 2.046 28 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 28 L C 2.417 179.272 176.870 -0.024 0.000 1.077 28 L CA 2.264 57.115 54.840 0.018 0.000 0.747 28 L CB -1.104 40.971 42.059 0.027 0.000 0.896 28 L HN 0.313 nan 8.230 nan 0.000 0.432 29 G N -0.856 107.932 108.800 -0.020 0.000 2.446 29 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 29 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 29 G C 1.786 176.665 174.900 -0.035 0.000 1.168 29 G CA 0.794 45.877 45.100 -0.027 0.000 0.771 29 G HN 0.372 nan 8.290 nan 0.000 0.551 30 R N -0.589 119.891 120.500 -0.034 0.000 2.096 30 R HA 0.018 4.358 4.340 -0.000 0.000 0.235 30 R C 2.521 178.793 176.300 -0.047 0.000 1.127 30 R CA 0.992 57.059 56.100 -0.055 0.000 0.968 30 R CB -0.478 29.787 30.300 -0.058 0.000 0.861 30 R HN 0.380 nan 8.270 nan 0.000 0.440 31 L N 1.193 122.427 121.223 0.019 0.000 2.013 31 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 31 L C 1.928 178.808 176.870 0.016 0.000 1.073 31 L CA 1.764 56.662 54.840 0.097 0.000 0.753 31 L CB -0.287 41.840 42.059 0.115 0.000 0.890 31 L HN 0.150 nan 8.230 nan 0.000 0.432 32 L N -1.836 119.374 121.223 -0.022 0.000 2.201 32 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 32 L C 2.280 179.101 176.870 -0.081 0.000 1.105 32 L CA 0.553 55.370 54.840 -0.039 0.000 0.775 32 L CB -0.523 41.520 42.059 -0.027 0.000 0.913 32 L HN 0.176 nan 8.230 nan 0.000 0.440 33 V N -1.016 118.837 119.914 -0.101 0.000 2.379 33 V HA -0.128 3.992 4.120 -0.000 0.000 0.243 33 V C 2.286 178.255 176.094 -0.210 0.000 1.035 33 V CA 0.942 63.170 62.300 -0.120 0.000 1.035 33 V CB 0.409 32.172 31.823 -0.099 0.000 0.673 33 V HN 0.143 nan 8.190 nan 0.000 0.457 34 V N -1.323 118.395 119.914 -0.327 0.000 2.591 34 V HA -0.085 4.035 4.120 -0.000 0.000 0.249 34 V C 0.701 176.254 176.094 -0.902 0.000 1.053 34 V CA 1.246 63.182 62.300 -0.607 0.000 1.068 34 V CB -0.524 30.840 31.823 -0.765 0.000 0.689 34 V HN 0.620 nan 8.190 nan 0.000 0.462 35 Y N 0.300 120.335 120.300 -0.442 0.000 2.658 35 Y HA 0.391 4.941 4.550 -0.000 0.000 0.362 35 Y C -1.773 173.527 175.900 -0.999 0.000 1.017 35 Y CA -2.806 54.631 58.100 -1.105 0.000 1.134 35 Y CB 0.451 38.221 38.460 -1.150 0.000 1.144 35 Y HN 0.140 nan 8.280 nan 0.000 0.655 36 P HA -0.155 nan 4.420 nan 0.000 0.225 36 P C 1.081 178.391 177.300 0.016 0.000 1.148 36 P CA 1.166 64.197 63.100 -0.115 0.000 0.779 36 P CB -0.068 31.638 31.700 0.010 0.000 0.780 37 W N 1.182 122.545 121.300 0.104 0.000 2.421 37 W HA -0.116 4.544 4.660 -0.000 0.000 0.270 37 W C 1.581 178.144 176.519 0.074 0.000 1.233 37 W CA 1.539 58.922 57.345 0.063 0.000 1.226 37 W CB -2.506 26.983 29.460 0.050 0.000 1.121 37 W HN -0.058 nan 8.180 nan 0.000 0.579 38 T N -1.509 112.995 114.554 -0.083 0.000 3.051 38 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 38 T C 1.489 176.363 174.700 0.289 0.000 1.127 38 T CA 1.418 63.617 62.100 0.165 0.000 1.107 38 T CB -0.551 68.390 68.868 0.121 0.000 0.898 38 T HN 0.471 nan 8.240 nan 0.000 0.517 39 Q N 1.113 121.013 119.800 0.167 0.000 2.364 39 Q HA -0.116 4.224 4.340 -0.000 0.000 0.209 39 Q C 2.533 178.584 176.000 0.085 0.000 0.977 39 Q CA 1.142 57.060 55.803 0.192 0.000 0.885 39 Q CB -0.355 28.447 28.738 0.106 0.000 0.941 39 Q HN 0.775 nan 8.270 nan 0.000 0.464 40 R N -0.007 120.451 120.500 -0.071 0.000 2.154 40 R HA -0.177 4.163 4.340 -0.000 0.000 0.248 40 R C 1.069 177.116 176.300 -0.421 0.000 1.155 40 R CA 1.689 57.613 56.100 -0.292 0.000 0.979 40 R CB -0.554 29.464 30.300 -0.470 0.000 0.869 40 R HN 0.189 nan 8.270 nan 0.000 0.452 41 F N -0.314 119.474 119.950 -0.270 0.000 2.789 41 F HA 0.215 4.742 4.527 -0.000 0.000 0.300 41 F C 0.442 175.620 175.800 -1.036 0.000 1.132 41 F CA 0.164 57.762 58.000 -0.670 0.000 1.404 41 F CB 0.315 38.745 39.000 -0.951 0.000 1.114 41 F HN -0.096 nan 8.300 nan 0.000 0.584 42 F N -0.949 118.899 119.950 -0.171 0.000 2.810 42 F HA 0.226 4.753 4.527 -0.000 0.000 0.353 42 F C 1.541 177.183 175.800 -0.264 0.000 1.227 42 F CA -0.801 56.893 58.000 -0.510 0.000 1.210 42 F CB -0.489 38.075 39.000 -0.726 0.000 1.039 42 F HN -0.080 nan 8.300 nan 0.000 0.509 43 E N 0.808 120.992 120.200 -0.027 0.000 2.160 43 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 43 E C 2.121 178.786 176.600 0.108 0.000 0.991 43 E CA 1.714 58.138 56.400 0.039 0.000 0.810 43 E CB 0.234 29.936 29.700 0.004 0.000 0.742 43 E HN 0.421 nan 8.360 nan 0.000 0.466 44 S N -0.452 115.330 115.700 0.136 0.000 2.507 44 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 44 S C 1.388 176.229 174.600 0.401 0.000 0.988 44 S CA 0.217 58.555 58.200 0.231 0.000 0.944 44 S CB -0.288 63.051 63.200 0.232 0.000 0.762 44 S HN 0.162 nan 8.310 nan 0.000 0.526 45 F N 2.659 122.672 119.950 0.105 0.000 2.811 45 F HA 0.394 4.921 4.527 -0.000 0.000 0.301 45 F C 1.975 177.811 175.800 0.060 0.000 1.151 45 F CA -0.491 57.562 58.000 0.088 0.000 1.412 45 F CB -0.744 38.319 39.000 0.106 0.000 1.113 45 F HN 0.494 nan 8.300 nan 0.000 0.579 46 G N -0.030 108.909 108.800 0.231 0.000 2.545 46 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.240 46 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.240 46 G C -0.573 174.395 174.900 0.114 0.000 1.172 46 G CA -0.243 44.937 45.100 0.133 0.000 0.949 46 G HN 0.154 nan 8.290 nan 0.000 0.574 47 D N 1.549 121.999 120.400 0.083 0.000 2.346 47 D HA 0.442 5.082 4.640 -0.000 0.000 0.260 47 D C 1.066 177.408 176.300 0.069 0.000 1.252 47 D CA 0.152 54.190 54.000 0.064 0.000 0.895 47 D CB 0.162 40.988 40.800 0.043 0.000 1.097 47 D HN 0.440 nan 8.370 nan 0.000 0.489 48 L N 2.973 124.235 121.223 0.066 0.000 3.289 48 L HA 0.083 4.423 4.340 -0.000 0.000 0.291 48 L C 1.685 178.579 176.870 0.040 0.000 1.279 48 L CA -0.186 54.689 54.840 0.059 0.000 1.025 48 L CB 0.325 42.430 42.059 0.077 0.000 1.413 48 L HN 0.292 nan 8.230 nan 0.000 0.593 49 S N -1.734 113.986 115.700 0.033 0.000 2.496 49 S HA 0.045 4.515 4.470 -0.000 0.000 0.224 49 S C 0.939 175.549 174.600 0.017 0.000 0.996 49 S CA 0.527 58.742 58.200 0.026 0.000 0.927 49 S CB -0.176 63.039 63.200 0.024 0.000 0.774 49 S HN 0.468 nan 8.310 nan 0.000 0.524 50 T N -3.195 111.366 114.554 0.012 0.000 2.864 50 T HA 0.576 4.926 4.350 -0.000 0.000 0.299 50 T C -2.820 171.878 174.700 -0.003 0.000 1.166 50 T CA -1.628 60.474 62.100 0.004 0.000 1.007 50 T CB 1.351 70.221 68.868 0.003 0.000 1.219 50 T HN -0.247 nan 8.240 nan 0.000 0.506 51 P HA -0.053 nan 4.420 nan 0.000 0.216 51 P C 0.894 178.185 177.300 -0.014 0.000 1.153 51 P CA 1.142 64.229 63.100 -0.021 0.000 0.858 51 P CB -0.014 31.668 31.700 -0.030 0.000 0.789 52 D N -0.858 119.536 120.400 -0.010 0.000 2.144 52 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 52 D C 2.014 178.314 176.300 -0.000 0.000 0.984 52 D CA 1.489 55.485 54.000 -0.006 0.000 0.834 52 D CB -0.825 39.972 40.800 -0.005 0.000 0.955 52 D HN 0.056 nan 8.370 nan 0.000 0.465 53 A N 0.488 123.311 122.820 0.005 0.000 1.933 53 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 53 A C 2.492 180.087 177.584 0.019 0.000 1.175 53 A CA 1.179 53.224 52.037 0.013 0.000 0.628 53 A CB -0.615 18.396 19.000 0.019 0.000 0.814 53 A HN 0.150 nan 8.150 nan 0.000 0.444 54 V N -0.230 119.693 119.914 0.015 0.000 2.283 54 V HA -0.228 3.892 4.120 -0.000 0.000 0.243 54 V C 2.653 178.753 176.094 0.009 0.000 1.039 54 V CA 1.886 64.197 62.300 0.017 0.000 1.016 54 V CB -0.615 31.210 31.823 0.003 0.000 0.650 54 V HN 0.481 nan 8.190 nan 0.000 0.449 55 M N 0.594 120.193 119.600 -0.002 0.000 2.175 55 M HA -0.014 4.466 4.480 -0.000 0.000 0.264 55 M C 2.075 178.374 176.300 -0.001 0.000 1.063 55 M CA 1.895 57.193 55.300 -0.005 0.000 1.119 55 M CB -1.563 31.031 32.600 -0.009 0.000 1.377 55 M HN 0.440 nan 8.290 nan 0.000 0.415 56 G N 0.138 108.937 108.800 -0.000 0.000 3.042 56 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.212 56 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.212 56 G C 0.550 175.449 174.900 -0.002 0.000 1.166 56 G CA -0.291 44.807 45.100 -0.003 0.000 0.767 56 G HN 0.402 nan 8.290 nan 0.000 0.546 57 N N 1.439 120.143 118.700 0.006 0.000 2.438 57 N HA 0.074 4.814 4.740 -0.000 0.000 0.267 57 N C -1.333 174.166 175.510 -0.018 0.000 1.222 57 N CA -1.315 51.740 53.050 0.008 0.000 0.930 57 N CB 2.040 40.553 38.487 0.043 0.000 1.083 57 N HN -0.058 nan 8.380 nan 0.000 0.476 58 P HA -0.089 nan 4.420 nan 0.000 0.220 58 P C 0.696 177.928 177.300 -0.113 0.000 1.148 58 P CA 1.365 64.431 63.100 -0.057 0.000 0.803 58 P CB 0.402 32.072 31.700 -0.049 0.000 0.782 59 K N -0.572 119.712 120.400 -0.193 0.000 2.116 59 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 59 K C 2.029 178.349 176.600 -0.466 0.000 1.052 59 K CA 0.745 56.753 56.287 -0.465 0.000 0.952 59 K CB -0.580 31.475 32.500 -0.742 0.000 0.729 59 K HN -0.036 nan 8.250 nan 0.000 0.446 60 V N 2.004 121.840 119.914 -0.129 0.000 2.295 60 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 60 V C 2.016 178.138 176.094 0.047 0.000 1.049 60 V CA 1.788 64.139 62.300 0.085 0.000 1.024 60 V CB -0.325 31.549 31.823 0.085 0.000 0.648 60 V HN 0.281 nan 8.190 nan 0.000 0.447 61 K N 0.071 120.469 120.400 -0.003 0.000 2.057 61 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 61 K C 2.307 178.910 176.600 0.004 0.000 1.050 61 K CA 1.405 57.692 56.287 0.001 0.000 0.935 61 K CB -0.435 32.058 32.500 -0.012 0.000 0.715 61 K HN 0.462 nan 8.250 nan 0.000 0.439 62 A N 0.756 123.564 122.820 -0.021 0.000 1.902 62 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 62 A C 1.937 179.547 177.584 0.043 0.000 1.181 62 A CA 1.785 53.816 52.037 -0.009 0.000 0.623 62 A CB -0.724 18.248 19.000 -0.047 0.000 0.818 62 A HN 0.344 nan 8.150 nan 0.000 0.443 63 H N -0.414 118.647 119.070 -0.015 0.000 2.357 63 H HA 0.008 4.564 4.556 -0.000 0.000 0.301 63 H C 2.208 177.616 175.328 0.134 0.000 1.082 63 H CA 1.633 57.750 56.048 0.115 0.000 1.342 63 H CB -0.529 29.417 29.762 0.306 0.000 1.389 63 H HN 0.361 nan 8.280 nan 0.000 0.511 64 G N 0.474 109.329 108.800 0.092 0.000 2.469 64 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 64 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 64 G C 1.649 176.568 174.900 0.031 0.000 1.136 64 G CA 0.853 45.986 45.100 0.055 0.000 0.759 64 G HN 0.376 nan 8.290 nan 0.000 0.562 65 K N 0.276 120.686 120.400 0.017 0.000 2.057 65 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 65 K C 2.598 179.217 176.600 0.031 0.000 1.049 65 K CA 1.232 57.534 56.287 0.025 0.000 0.931 65 K CB -0.122 32.387 32.500 0.016 0.000 0.714 65 K HN 0.254 nan 8.250 nan 0.000 0.440 66 K N 0.410 120.793 120.400 -0.027 0.000 2.057 66 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 66 K C 2.085 178.689 176.600 0.006 0.000 1.050 66 K CA 1.109 57.375 56.287 -0.036 0.000 0.935 66 K CB -0.093 32.335 32.500 -0.119 0.000 0.715 66 K HN -0.070 nan 8.250 nan 0.000 0.439 67 V N 2.163 122.063 119.914 -0.024 0.000 2.295 67 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 67 V C 2.241 178.525 176.094 0.317 0.000 1.049 67 V CA 1.405 63.782 62.300 0.127 0.000 1.024 67 V CB -0.414 31.509 31.823 0.165 0.000 0.648 67 V HN 0.368 nan 8.190 nan 0.000 0.447 68 L N 0.698 122.096 121.223 0.291 0.000 2.083 68 L HA -0.105 4.234 4.340 -0.000 0.000 0.209 68 L C 2.460 179.580 176.870 0.417 0.000 1.083 68 L CA 2.333 57.412 54.840 0.399 0.000 0.752 68 L CB -1.451 40.737 42.059 0.216 0.000 0.899 68 L HN 0.454 nan 8.230 nan 0.000 0.433 69 G N -0.801 108.153 108.800 0.256 0.000 2.442 69 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.219 69 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.219 69 G C 1.671 176.701 174.900 0.216 0.000 1.141 69 G CA 0.885 46.114 45.100 0.214 0.000 0.763 69 G HN 0.554 nan 8.290 nan 0.000 0.554 70 A N 0.197 123.140 122.820 0.205 0.000 1.897 70 A HA 0.212 4.532 4.320 -0.000 0.000 0.215 70 A C 2.137 179.865 177.584 0.240 0.000 1.181 70 A CA 1.095 53.240 52.037 0.181 0.000 0.620 70 A CB -0.498 18.602 19.000 0.166 0.000 0.821 70 A HN 0.260 nan 8.150 nan 0.000 0.443 71 F N 1.005 121.094 119.950 0.231 0.000 2.120 71 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 71 F C 2.856 178.676 175.800 0.033 0.000 1.095 71 F CA 1.959 60.049 58.000 0.151 0.000 1.249 71 F CB -0.412 38.668 39.000 0.133 0.000 0.995 71 F HN 0.157 nan 8.300 nan 0.000 0.480 72 S N -0.380 115.530 115.700 0.350 0.000 2.382 72 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 72 S C 1.622 176.270 174.600 0.081 0.000 1.027 72 S CA 1.426 59.772 58.200 0.244 0.000 0.991 72 S CB -0.380 63.101 63.200 0.468 0.000 0.823 72 S HN 0.361 nan 8.310 nan 0.000 0.469 73 D N 1.247 121.700 120.400 0.088 0.000 2.117 73 D HA -0.044 4.596 4.640 -0.000 0.000 0.197 73 D C 2.187 178.478 176.300 -0.016 0.000 0.987 73 D CA 1.262 55.275 54.000 0.021 0.000 0.829 73 D CB -0.877 39.889 40.800 -0.057 0.000 0.961 73 D HN 0.458 nan 8.370 nan 0.000 0.460 74 G N 0.713 109.502 108.800 -0.020 0.000 2.440 74 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 74 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 74 G C 1.757 176.650 174.900 -0.012 0.000 1.154 74 G CA 0.286 45.421 45.100 0.057 0.000 0.767 74 G HN 0.263 nan 8.290 nan 0.000 0.552 75 L N 0.566 121.725 121.223 -0.106 0.000 2.275 75 L HA 0.062 4.402 4.340 -0.000 0.000 0.215 75 L C 3.119 179.865 176.870 -0.206 0.000 1.119 75 L CA 0.706 55.413 54.840 -0.220 0.000 0.790 75 L CB -0.106 41.678 42.059 -0.460 0.000 0.919 75 L HN 0.304 nan 8.230 nan 0.000 0.443 76 A N -1.467 121.209 122.820 -0.239 0.000 2.208 76 A HA -0.056 4.264 4.320 -0.000 0.000 0.209 76 A C 0.444 177.588 177.584 -0.734 0.000 1.161 76 A CA 0.637 52.410 52.037 -0.441 0.000 0.782 76 A CB -0.533 18.177 19.000 -0.483 0.000 0.816 76 A HN 0.558 nan 8.150 nan 0.000 0.477 77 H N -1.602 117.410 119.070 -0.095 0.000 2.901 77 H HA 0.253 4.809 4.556 -0.000 0.000 0.227 77 H C 0.457 175.733 175.328 -0.087 0.000 1.390 77 H CA -0.651 55.339 56.048 -0.097 0.000 1.120 77 H CB 0.435 30.119 29.762 -0.130 0.000 2.131 77 H HN 0.129 nan 8.280 nan 0.000 0.549 78 L N 0.926 122.131 121.223 -0.030 0.000 2.261 78 L HA -0.143 4.197 4.340 -0.000 0.000 0.216 78 L C 1.984 178.831 176.870 -0.038 0.000 1.114 78 L CA 1.586 56.400 54.840 -0.043 0.000 0.777 78 L CB -0.346 41.664 42.059 -0.082 0.000 0.910 78 L HN 0.573 nan 8.230 nan 0.000 0.440 79 D N -0.279 120.105 120.400 -0.026 0.000 2.234 79 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 79 D C 0.244 176.522 176.300 -0.037 0.000 0.962 79 D CA 0.620 54.600 54.000 -0.033 0.000 0.855 79 D CB 0.184 40.973 40.800 -0.019 0.000 0.951 79 D HN 0.380 nan 8.370 nan 0.000 0.500 80 N N -0.291 118.396 118.700 -0.022 0.000 2.672 80 N HA 0.213 4.953 4.740 -0.000 0.000 0.295 80 N C 0.653 176.138 175.510 -0.041 0.000 1.924 80 N CA -0.106 52.919 53.050 -0.042 0.000 0.851 80 N CB 1.210 39.668 38.487 -0.049 0.000 1.281 80 N HN -0.046 nan 8.380 nan 0.000 0.494 81 L N 0.098 121.314 121.223 -0.012 0.000 2.109 81 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 81 L C 2.070 179.000 176.870 0.100 0.000 1.086 81 L CA 1.190 56.081 54.840 0.086 0.000 0.760 81 L CB -0.120 42.004 42.059 0.108 0.000 0.910 81 L HN 0.306 nan 8.230 nan 0.000 0.437 82 K N 0.135 120.519 120.400 -0.027 0.000 2.032 82 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 82 K C 2.138 178.730 176.600 -0.014 0.000 1.048 82 K CA 1.469 57.712 56.287 -0.073 0.000 0.927 82 K CB -0.511 31.802 32.500 -0.311 0.000 0.712 82 K HN 0.381 nan 8.250 nan 0.000 0.441 83 G N 0.394 109.162 108.800 -0.053 0.000 2.402 83 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 83 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 83 G C 1.477 176.311 174.900 -0.111 0.000 1.162 83 G CA 1.130 46.193 45.100 -0.062 0.000 0.777 83 G HN 0.205 nan 8.290 nan 0.000 0.539 84 T N 0.842 115.287 114.554 -0.182 0.000 2.720 84 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 84 T C 1.609 176.038 174.700 -0.451 0.000 1.037 84 T CA 1.042 62.913 62.100 -0.382 0.000 1.144 84 T CB -0.276 68.288 68.868 -0.506 0.000 0.864 84 T HN 0.247 nan 8.240 nan 0.000 0.444 85 F N 0.409 120.302 119.950 -0.095 0.000 2.664 85 F HA 0.523 5.050 4.527 -0.000 0.000 0.303 85 F C 1.980 177.753 175.800 -0.046 0.000 1.092 85 F CA -0.658 57.284 58.000 -0.096 0.000 1.305 85 F CB -0.452 38.457 39.000 -0.152 0.000 1.054 85 F HN 0.072 nan 8.300 nan 0.000 0.565 86 A N -0.055 122.823 122.820 0.096 0.000 1.892 86 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 86 A C 2.337 179.970 177.584 0.082 0.000 1.188 86 A CA 2.605 54.701 52.037 0.098 0.000 0.631 86 A CB -1.138 17.899 19.000 0.061 0.000 0.822 86 A HN 0.298 nan 8.150 nan 0.000 0.447 87 T N 0.162 114.743 114.554 0.046 0.000 2.708 87 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 87 T C 1.800 176.547 174.700 0.080 0.000 1.037 87 T CA 1.460 63.584 62.100 0.040 0.000 1.146 87 T CB -0.346 68.527 68.868 0.009 0.000 0.865 87 T HN 0.351 nan 8.240 nan 0.000 0.435 88 L N 0.759 122.055 121.223 0.122 0.000 2.201 88 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 88 L C 2.815 179.835 176.870 0.250 0.000 1.105 88 L CA 0.799 55.762 54.840 0.205 0.000 0.775 88 L CB -0.418 41.785 42.059 0.240 0.000 0.913 88 L HN 0.285 nan 8.230 nan 0.000 0.440 89 S N -0.022 115.781 115.700 0.173 0.000 2.355 89 S HA -0.211 4.258 4.470 -0.000 0.000 0.222 89 S C 1.803 176.472 174.600 0.116 0.000 1.031 89 S CA 1.510 59.828 58.200 0.197 0.000 0.993 89 S CB -0.046 63.282 63.200 0.215 0.000 0.859 89 S HN 0.442 nan 8.310 nan 0.000 0.453 90 E N 0.373 120.614 120.200 0.069 0.000 2.085 90 E HA -0.158 4.191 4.350 -0.000 0.000 0.194 90 E C 2.050 178.629 176.600 -0.035 0.000 0.994 90 E CA 1.374 57.775 56.400 0.001 0.000 0.801 90 E CB -0.275 29.435 29.700 0.018 0.000 0.743 90 E HN 0.423 nan 8.360 nan 0.000 0.453 91 L N 0.223 121.456 121.223 0.017 0.000 2.017 91 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 91 L C 1.943 178.760 176.870 -0.089 0.000 1.073 91 L CA 1.979 56.797 54.840 -0.038 0.000 0.745 91 L CB -0.288 41.760 42.059 -0.018 0.000 0.894 91 L HN 0.093 nan 8.230 nan 0.000 0.432 92 H N -2.193 116.867 119.070 -0.018 0.000 2.423 92 H HA -0.153 4.402 4.556 -0.000 0.000 0.297 92 H C 2.329 177.604 175.328 -0.088 0.000 1.075 92 H CA 1.720 57.805 56.048 0.062 0.000 1.342 92 H CB -0.423 29.544 29.762 0.341 0.000 1.395 92 H HN 0.548 nan 8.280 nan 0.000 0.530 93 C N 0.307 119.399 119.300 -0.347 0.000 2.541 93 C HA -0.095 4.365 4.460 -0.000 0.000 0.282 93 C C 2.261 177.012 174.990 -0.398 0.000 1.263 93 C CA 1.145 59.699 59.018 -0.774 0.000 1.709 93 C CB -0.447 26.469 27.740 -1.374 0.000 2.097 93 C HN 0.548 nan 8.230 nan 0.000 0.480 94 D N 0.120 120.352 120.400 -0.280 0.000 2.194 94 D HA -0.025 4.615 4.640 -0.000 0.000 0.204 94 D C 2.227 178.336 176.300 -0.319 0.000 0.964 94 D CA 0.986 54.886 54.000 -0.168 0.000 0.846 94 D CB -0.230 40.555 40.800 -0.025 0.000 0.962 94 D HN 0.511 nan 8.370 nan 0.000 0.490 95 K N -0.008 120.178 120.400 -0.356 0.000 2.262 95 K HA 0.220 4.540 4.320 -0.000 0.000 0.200 95 K C 2.160 178.464 176.600 -0.494 0.000 1.058 95 K CA 0.183 56.268 56.287 -0.336 0.000 0.974 95 K CB 0.041 32.443 32.500 -0.164 0.000 0.910 95 K HN 0.169 nan 8.250 nan 0.000 0.484 96 L N 0.401 121.367 121.223 -0.429 0.000 2.513 96 L HA 0.127 4.467 4.340 -0.000 0.000 0.222 96 L C -0.280 176.512 176.870 -0.130 0.000 1.096 96 L CA 0.028 54.715 54.840 -0.255 0.000 0.857 96 L CB -0.449 41.473 42.059 -0.229 0.000 1.026 96 L HN 0.307 nan 8.230 nan 0.000 0.469 97 H N -0.554 118.542 119.070 0.044 0.000 2.692 97 H HA -0.106 4.450 4.556 -0.000 0.000 0.316 97 H C -0.358 175.087 175.328 0.195 0.000 1.176 97 H CA 0.133 56.241 56.048 0.100 0.000 1.142 97 H CB -2.077 27.736 29.762 0.085 0.000 1.475 97 H HN 0.063 nan 8.280 nan 0.000 0.423 98 V N 1.584 121.611 119.914 0.187 0.000 2.364 98 V HA 0.035 4.155 4.120 -0.000 0.000 0.272 98 V C 0.962 177.046 176.094 -0.016 0.000 1.036 98 V CA -0.614 61.651 62.300 -0.059 0.000 0.880 98 V CB 1.754 33.444 31.823 -0.222 0.000 0.991 98 V HN 0.317 nan 8.190 nan 0.000 0.460 99 D N 7.861 128.253 120.400 -0.013 0.000 2.472 99 D HA 0.060 4.700 4.640 -0.000 0.000 0.248 99 D C -1.523 174.433 176.300 -0.574 0.000 1.174 99 D CA -1.568 52.341 54.000 -0.152 0.000 0.883 99 D CB 1.734 42.535 40.800 0.001 0.000 1.149 99 D HN 0.238 nan 8.370 nan 0.000 0.488 100 P HA -0.125 nan 4.420 nan 0.000 0.226 100 P C 0.935 177.783 177.300 -0.753 0.000 1.146 100 P CA 0.639 62.989 63.100 -1.250 0.000 0.773 100 P CB 0.289 31.473 31.700 -0.859 0.000 0.772 101 E N 0.718 120.665 120.200 -0.421 0.000 2.160 101 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 101 E C 1.471 177.950 176.600 -0.201 0.000 0.991 101 E CA 1.608 57.876 56.400 -0.220 0.000 0.810 101 E CB -1.175 28.457 29.700 -0.114 0.000 0.742 101 E HN 0.272 nan 8.360 nan 0.000 0.466 102 N N -0.910 117.619 118.700 -0.285 0.000 2.205 102 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 102 N C 1.194 176.680 175.510 -0.040 0.000 1.015 102 N CA 1.346 54.296 53.050 -0.167 0.000 0.862 102 N CB -0.235 38.138 38.487 -0.191 0.000 0.986 102 N HN 0.157 nan 8.380 nan 0.000 0.429 103 F N 0.904 120.803 119.950 -0.084 0.000 2.186 103 F HA 0.022 4.549 4.527 -0.000 0.000 0.299 103 F C 2.230 178.007 175.800 -0.038 0.000 1.090 103 F CA 0.702 58.650 58.000 -0.086 0.000 1.307 103 F CB -0.663 38.233 39.000 -0.172 0.000 1.019 103 F HN -0.073 nan 8.300 nan 0.000 0.489 104 R N 0.129 120.695 120.500 0.110 0.000 2.075 104 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 104 R C 2.288 178.609 176.300 0.034 0.000 1.126 104 R CA 0.993 57.130 56.100 0.062 0.000 0.963 104 R CB -0.638 29.670 30.300 0.013 0.000 0.858 104 R HN 0.258 nan 8.270 nan 0.000 0.435 105 L N 0.153 121.357 121.223 -0.031 0.000 2.012 105 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 105 L C 2.308 179.185 176.870 0.012 0.000 1.073 105 L CA 0.941 55.710 54.840 -0.119 0.000 0.748 105 L CB -0.489 41.383 42.059 -0.312 0.000 0.891 105 L HN 0.216 nan 8.230 nan 0.000 0.431 106 L N 0.220 121.494 121.223 0.086 0.000 2.083 106 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 106 L C 2.348 179.302 176.870 0.139 0.000 1.083 106 L CA 2.069 56.996 54.840 0.145 0.000 0.752 106 L CB -1.085 41.108 42.059 0.223 0.000 0.899 106 L HN 0.152 nan 8.230 nan 0.000 0.433 107 G N -0.662 108.240 108.800 0.171 0.000 2.446 107 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 107 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 107 G C 1.442 176.399 174.900 0.096 0.000 1.168 107 G CA 0.933 46.128 45.100 0.157 0.000 0.771 107 G HN 0.459 nan 8.290 nan 0.000 0.551 108 N N 0.195 118.952 118.700 0.094 0.000 2.244 108 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 108 N C 2.315 177.873 175.510 0.079 0.000 1.016 108 N CA 0.857 53.963 53.050 0.093 0.000 0.866 108 N CB -0.370 38.174 38.487 0.096 0.000 0.980 108 N HN 0.204 nan 8.380 nan 0.000 0.430 109 V N 1.304 121.270 119.914 0.087 0.000 2.343 109 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 109 V C 2.337 178.420 176.094 -0.019 0.000 1.051 109 V CA 0.974 63.312 62.300 0.062 0.000 1.036 109 V CB -0.538 31.346 31.823 0.103 0.000 0.654 109 V HN 0.204 nan 8.190 nan 0.000 0.451 110 L N 0.116 121.314 121.223 -0.042 0.000 2.042 110 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 110 L C 2.366 179.143 176.870 -0.156 0.000 1.076 110 L CA 1.881 56.642 54.840 -0.132 0.000 0.749 110 L CB -0.603 41.319 42.059 -0.229 0.000 0.893 110 L HN 0.125 nan 8.230 nan 0.000 0.432 111 V N -1.041 118.829 119.914 -0.073 0.000 2.332 111 V HA -0.376 3.743 4.120 -0.000 0.000 0.248 111 V C 2.659 178.636 176.094 -0.195 0.000 1.055 111 V CA 1.955 64.213 62.300 -0.071 0.000 1.038 111 V CB -0.855 31.055 31.823 0.144 0.000 0.651 111 V HN 0.668 nan 8.190 nan 0.000 0.450 112 C N -0.766 118.479 119.300 -0.091 0.000 2.413 112 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 112 C C 2.739 177.641 174.990 -0.146 0.000 1.265 112 C CA 0.908 59.870 59.018 -0.092 0.000 1.752 112 C CB -0.904 26.810 27.740 -0.044 0.000 1.998 112 C HN 0.452 nan 8.230 nan 0.000 0.489 113 V N 0.835 120.643 119.914 -0.177 0.000 2.358 113 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 113 V C 2.333 178.234 176.094 -0.322 0.000 1.047 113 V CA 1.736 63.916 62.300 -0.201 0.000 1.035 113 V CB -0.578 31.094 31.823 -0.253 0.000 0.658 113 V HN 0.550 nan 8.190 nan 0.000 0.452 114 L N 0.161 121.119 121.223 -0.442 0.000 2.042 114 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 114 L C 2.753 179.276 176.870 -0.578 0.000 1.076 114 L CA 1.680 56.212 54.840 -0.512 0.000 0.749 114 L CB -0.869 40.705 42.059 -0.809 0.000 0.893 114 L HN 0.365 nan 8.230 nan 0.000 0.432 115 A N -1.057 121.267 122.820 -0.828 0.000 1.902 115 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 115 A C 2.250 179.825 177.584 -0.016 0.000 1.181 115 A CA 1.742 53.546 52.037 -0.389 0.000 0.623 115 A CB -1.014 17.910 19.000 -0.127 0.000 0.818 115 A HN 0.528 nan 8.150 nan 0.000 0.443 116 H N -1.606 117.399 119.070 -0.107 0.000 2.352 116 H HA -0.175 4.380 4.556 -0.000 0.000 0.299 116 H C 2.054 177.382 175.328 0.000 0.000 1.097 116 H CA 1.875 57.911 56.048 -0.020 0.000 1.311 116 H CB -0.117 29.652 29.762 0.011 0.000 1.377 116 H HN 0.736 nan 8.280 nan 0.000 0.504 117 H N -1.436 117.459 119.070 -0.291 0.000 2.363 117 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 117 H C 1.488 176.484 175.328 -0.554 0.000 1.074 117 H CA 1.038 56.766 56.048 -0.533 0.000 1.354 117 H CB 0.165 29.511 29.762 -0.692 0.000 1.397 117 H HN 0.335 nan 8.280 nan 0.000 0.516 118 F N 0.141 120.090 119.950 -0.003 0.000 2.746 118 F HA 0.170 4.697 4.527 0.000 0.000 0.297 118 F C 1.876 177.709 175.800 0.055 0.000 1.113 118 F CA 0.510 58.526 58.000 0.027 0.000 1.367 118 F CB 0.217 39.260 39.000 0.071 0.000 1.111 118 F HN 0.233 nan 8.300 nan 0.000 0.590 119 G N 1.929 110.835 108.800 0.177 0.000 2.611 119 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.301 119 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.301 119 G C 1.435 176.450 174.900 0.193 0.000 1.233 119 G CA 0.749 45.933 45.100 0.141 0.000 0.993 119 G HN 0.433 nan 8.290 nan 0.000 0.553 120 K N 1.065 121.548 120.400 0.138 0.000 2.281 120 K HA -0.075 4.245 4.320 -0.000 0.000 0.203 120 K C 2.100 178.783 176.600 0.139 0.000 1.046 120 K CA 2.152 58.512 56.287 0.122 0.000 0.938 120 K CB -0.157 32.392 32.500 0.080 0.000 0.737 120 K HN 0.650 nan 8.250 nan 0.000 0.458 121 E N 0.356 120.663 120.200 0.179 0.000 2.268 121 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 121 E C -0.184 176.526 176.600 0.183 0.000 0.995 121 E CA 0.270 56.770 56.400 0.168 0.000 0.836 121 E CB -0.013 29.814 29.700 0.211 0.000 0.763 121 E HN 0.359 nan 8.360 nan 0.000 0.491 122 F N 2.729 122.732 119.950 0.088 0.000 2.626 122 F HA 0.091 4.618 4.527 0.000 0.000 0.353 122 F C 0.191 176.026 175.800 0.058 0.000 1.230 122 F CA -0.262 57.775 58.000 0.061 0.000 1.298 122 F CB -0.443 38.611 39.000 0.091 0.000 1.670 122 F HN -0.165 nan 8.300 nan 0.000 0.633 123 T N 1.430 115.915 114.554 -0.115 0.000 2.813 123 T HA 0.186 4.536 4.350 -0.000 0.000 0.297 123 T C -1.554 173.031 174.700 -0.192 0.000 1.036 123 T CA -1.386 60.658 62.100 -0.094 0.000 1.044 123 T CB 1.044 69.876 68.868 -0.061 0.000 0.993 123 T HN 0.155 nan 8.240 nan 0.000 0.535 124 P HA -0.027 nan 4.420 nan 0.000 0.215 124 P C -1.457 175.770 177.300 -0.121 0.000 1.157 124 P CA 1.303 64.346 63.100 -0.095 0.000 0.874 124 P CB -1.163 30.515 31.700 -0.037 0.000 0.790 125 P HA -0.097 nan 4.420 nan 0.000 0.217 125 P C 1.582 178.807 177.300 -0.125 0.000 1.150 125 P CA 1.005 64.051 63.100 -0.091 0.000 0.832 125 P CB -0.409 31.253 31.700 -0.064 0.000 0.787 126 V N -0.076 119.723 119.914 -0.192 0.000 2.358 126 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 126 V C 2.720 178.626 176.094 -0.313 0.000 1.047 126 V CA 1.850 64.019 62.300 -0.218 0.000 1.035 126 V CB -1.208 30.475 31.823 -0.234 0.000 0.658 126 V HN 0.181 nan 8.190 nan 0.000 0.452 127 Q N 0.149 119.571 119.800 -0.630 0.000 2.077 127 Q HA -0.265 4.075 4.340 -0.000 0.000 0.206 127 Q C 2.248 178.215 176.000 -0.055 0.000 0.989 127 Q CA 2.315 57.852 55.803 -0.444 0.000 0.853 127 Q CB -0.320 28.229 28.738 -0.314 0.000 0.907 127 Q HN 0.620 nan 8.270 nan 0.000 0.418 128 A N 0.717 123.496 122.820 -0.069 0.000 1.940 128 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 128 A C 2.283 179.866 177.584 -0.001 0.000 1.176 128 A CA 1.826 53.853 52.037 -0.017 0.000 0.631 128 A CB -0.999 17.980 19.000 -0.035 0.000 0.814 128 A HN 0.597 nan 8.150 nan 0.000 0.446 129 A N -1.510 121.291 122.820 -0.031 0.000 1.877 129 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 129 A C 2.093 179.629 177.584 -0.079 0.000 1.186 129 A CA 1.586 53.581 52.037 -0.069 0.000 0.620 129 A CB -0.833 18.093 19.000 -0.124 0.000 0.822 129 A HN 0.570 nan 8.150 nan 0.000 0.443 130 Y N 0.328 120.637 120.300 0.015 0.000 2.274 130 Y HA -0.199 4.351 4.550 0.000 0.000 0.290 130 Y C 2.832 178.787 175.900 0.092 0.000 1.145 130 Y CA 1.696 59.848 58.100 0.087 0.000 1.203 130 Y CB -0.045 38.550 38.460 0.224 0.000 0.984 130 Y HN 0.338 nan 8.280 nan 0.000 0.533 131 Q N 0.429 120.355 119.800 0.209 0.000 2.124 131 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 131 Q C 2.013 178.083 176.000 0.116 0.000 0.977 131 Q CA 1.336 57.232 55.803 0.155 0.000 0.850 131 Q CB -0.299 28.509 28.738 0.116 0.000 0.901 131 Q HN 0.514 nan 8.270 nan 0.000 0.429 132 K N 0.078 120.531 120.400 0.090 0.000 2.057 132 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 132 K C 2.237 178.873 176.600 0.060 0.000 1.049 132 K CA 1.250 57.600 56.287 0.106 0.000 0.931 132 K CB -0.125 32.445 32.500 0.117 0.000 0.714 132 K HN -0.019 nan 8.250 nan 0.000 0.440 133 V N 1.400 121.326 119.914 0.020 0.000 2.261 133 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 133 V C 2.401 178.543 176.094 0.081 0.000 1.047 133 V CA 2.042 64.342 62.300 -0.001 0.000 1.015 133 V CB -0.520 31.250 31.823 -0.088 0.000 0.642 133 V HN 0.267 nan 8.190 nan 0.000 0.446 134 V N -0.910 119.095 119.914 0.151 0.000 2.515 134 V HA -0.070 4.050 4.120 -0.000 0.000 0.250 134 V C 2.442 178.603 176.094 0.111 0.000 1.058 134 V CA 1.748 64.167 62.300 0.197 0.000 1.064 134 V CB -1.273 30.680 31.823 0.216 0.000 0.675 134 V HN 0.379 nan 8.190 nan 0.000 0.461 135 A N 1.491 124.364 122.820 0.087 0.000 1.902 135 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 135 A C 2.401 179.990 177.584 0.009 0.000 1.181 135 A CA 1.957 54.028 52.037 0.056 0.000 0.623 135 A CB -1.508 17.537 19.000 0.075 0.000 0.818 135 A HN 0.695 nan 8.150 nan 0.000 0.443 136 G N -0.577 108.218 108.800 -0.008 0.000 2.418 136 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.217 136 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.217 136 G C 1.514 176.349 174.900 -0.108 0.000 1.158 136 G CA 1.253 46.317 45.100 -0.060 0.000 0.771 136 G HN 0.312 nan 8.290 nan 0.000 0.545 137 V N 1.520 121.346 119.914 -0.147 0.000 2.295 137 V HA -0.115 4.004 4.120 -0.000 0.000 0.246 137 V C 3.333 179.142 176.094 -0.476 0.000 1.049 137 V CA 2.030 64.071 62.300 -0.431 0.000 1.024 137 V CB -0.853 30.672 31.823 -0.495 0.000 0.648 137 V HN 0.473 nan 8.190 nan 0.000 0.447 138 A N 0.377 123.064 122.820 -0.223 0.000 1.902 138 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 138 A C 2.060 179.612 177.584 -0.053 0.000 1.181 138 A CA 2.405 54.378 52.037 -0.105 0.000 0.623 138 A CB -0.894 18.141 19.000 0.058 0.000 0.818 138 A HN 0.631 nan 8.150 nan 0.000 0.443 139 N N -0.042 118.629 118.700 -0.048 0.000 2.166 139 N HA -0.060 4.679 4.740 -0.000 0.000 0.186 139 N C 1.690 177.200 175.510 0.001 0.000 1.019 139 N CA 1.764 54.812 53.050 -0.004 0.000 0.856 139 N CB -0.301 38.181 38.487 -0.009 0.000 0.993 139 N HN 0.362 nan 8.380 nan 0.000 0.426 140 A N 0.261 123.028 122.820 -0.088 0.000 1.898 140 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 140 A C 2.206 179.770 177.584 -0.033 0.000 1.181 140 A CA 0.847 52.856 52.037 -0.047 0.000 0.620 140 A CB -0.726 18.263 19.000 -0.018 0.000 0.819 140 A HN 0.359 nan 8.150 nan 0.000 0.442 141 L N -0.855 120.200 121.223 -0.280 0.000 2.201 141 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 141 L C 2.800 179.740 176.870 0.117 0.000 1.105 141 L CA 0.818 55.457 54.840 -0.334 0.000 0.775 141 L CB -0.258 41.112 42.059 -1.149 0.000 0.913 141 L HN 0.438 nan 8.230 nan 0.000 0.440 142 A N -1.525 121.394 122.820 0.165 0.000 2.169 142 A HA -0.185 4.135 4.320 -0.000 0.000 0.212 142 A C 1.936 179.683 177.584 0.271 0.000 1.153 142 A CA 0.733 52.857 52.037 0.145 0.000 0.756 142 A CB -0.597 18.410 19.000 0.012 0.000 0.813 142 A HN 0.437 nan 8.150 nan 0.000 0.471 143 H N 0.229 119.402 119.070 0.171 0.000 2.423 143 H HA 0.052 4.608 4.556 -0.000 0.000 0.297 143 H C 1.079 176.519 175.328 0.188 0.000 1.075 143 H CA 1.547 57.679 56.048 0.140 0.000 1.342 143 H CB 0.272 30.085 29.762 0.085 0.000 1.395 143 H HN 0.140 nan 8.280 nan 0.000 0.530 144 K N 0.416 120.955 120.400 0.233 0.000 2.437 144 K HA 0.028 4.348 4.320 -0.000 0.000 0.198 144 K C -0.637 176.086 176.600 0.205 0.000 1.024 144 K CA -0.179 56.196 56.287 0.148 0.000 1.148 144 K CB -0.365 32.219 32.500 0.139 0.000 0.860 144 K HN 0.289 nan 8.250 nan 0.000 0.515 145 Y N 1.652 122.001 120.300 0.081 0.000 2.457 145 Y HA 0.027 4.577 4.550 -0.000 0.000 0.341 145 Y C 1.224 177.161 175.900 0.063 0.000 1.240 145 Y CA 0.207 58.332 58.100 0.042 0.000 1.437 145 Y CB 0.402 38.864 38.460 0.004 0.000 1.328 145 Y HN 0.313 nan 8.280 nan 0.000 0.588 146 H N 0.000 119.133 119.070 0.105 0.000 2.539 146 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 146 H CA 0.000 56.080 56.048 0.054 0.000 1.023 146 H CB 0.000 29.766 29.762 0.007 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496