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 1yzi_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 0.000 175.999 176.094 -0.159 0.000 1.182 1 V CA 0.000 62.154 62.300 -0.243 0.000 1.235 1 V CB 0.000 31.756 31.823 -0.112 0.000 1.184 2 H N 4.819 123.884 119.070 -0.009 0.000 2.690 2 H HA 0.753 5.308 4.556 -0.001 0.000 0.289 2 H C -0.718 174.597 175.328 -0.022 0.000 1.089 2 H CA -0.751 55.289 56.048 -0.014 0.000 1.299 2 H CB 1.425 31.181 29.762 -0.010 0.000 1.405 2 H HN 0.496 nan 8.280 nan 0.000 0.463 3 L N 2.811 124.082 121.223 0.080 0.000 2.322 3 L HA 0.215 4.554 4.340 -0.001 0.000 0.279 3 L C 1.206 178.085 176.870 0.014 0.000 1.036 3 L CA -0.563 54.288 54.840 0.019 0.000 0.807 3 L CB 1.486 43.530 42.059 -0.025 0.000 1.226 3 L HN 0.652 nan 8.230 nan 0.000 0.433 4 T N 0.053 114.608 114.554 0.000 0.000 2.766 4 T HA 0.233 4.582 4.350 -0.001 0.000 0.295 4 T C -1.906 172.785 174.700 -0.015 0.000 1.024 4 T CA -1.169 60.928 62.100 -0.006 0.000 1.018 4 T CB 0.476 69.338 68.868 -0.009 0.000 1.002 4 T HN 0.440 nan 8.240 nan 0.000 0.532 5 P HA -0.101 nan 4.420 nan 0.000 0.216 5 P C 1.669 178.957 177.300 -0.019 0.000 1.153 5 P CA 0.944 64.035 63.100 -0.016 0.000 0.848 5 P CB 0.023 31.716 31.700 -0.013 0.000 0.787 6 E N 0.291 120.479 120.200 -0.020 0.000 2.208 6 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 6 E C 1.659 178.238 176.600 -0.034 0.000 0.988 6 E CA 1.132 57.519 56.400 -0.023 0.000 0.828 6 E CB -0.867 28.821 29.700 -0.020 0.000 0.763 6 E HN 0.406 nan 8.360 nan 0.000 0.478 7 E N 1.085 121.260 120.200 -0.041 0.000 2.016 7 E HA -0.099 4.251 4.350 -0.001 0.000 0.190 7 E C 2.117 178.665 176.600 -0.087 0.000 0.985 7 E CA 0.588 56.949 56.400 -0.066 0.000 0.802 7 E CB -0.034 29.629 29.700 -0.062 0.000 0.762 7 E HN -0.034 nan 8.360 nan 0.000 0.448 8 K N 0.967 121.327 120.400 -0.068 0.000 2.089 8 K HA -0.187 4.132 4.320 -0.001 0.000 0.210 8 K C 2.294 178.861 176.600 -0.054 0.000 1.048 8 K CA 1.518 57.765 56.287 -0.067 0.000 0.926 8 K CB -0.434 32.043 32.500 -0.037 0.000 0.714 8 K HN 0.058 nan 8.250 nan 0.000 0.448 9 S N -0.304 115.375 115.700 -0.036 0.000 2.395 9 S HA -0.014 4.455 4.470 -0.001 0.000 0.225 9 S C 2.005 176.597 174.600 -0.013 0.000 1.027 9 S CA 1.146 59.336 58.200 -0.018 0.000 0.965 9 S CB -0.111 63.082 63.200 -0.011 0.000 0.812 9 S HN 0.347 nan 8.310 nan 0.000 0.482 10 A N 1.010 123.813 122.820 -0.028 0.000 1.933 10 A HA 0.043 4.363 4.320 -0.001 0.000 0.218 10 A C 2.347 179.943 177.584 0.019 0.000 1.175 10 A CA 1.655 53.686 52.037 -0.010 0.000 0.628 10 A CB -1.090 17.893 19.000 -0.027 0.000 0.814 10 A HN 0.445 nan 8.150 nan 0.000 0.444 11 V N -0.274 119.587 119.914 -0.089 0.000 2.261 11 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 11 V C 2.803 178.957 176.094 0.101 0.000 1.047 11 V CA 2.620 64.806 62.300 -0.190 0.000 1.015 11 V CB -1.171 30.378 31.823 -0.456 0.000 0.642 11 V HN 0.626 nan 8.190 nan 0.000 0.446 12 T N 0.343 114.927 114.554 0.051 0.000 2.665 12 T HA -0.250 4.099 4.350 -0.001 0.000 0.268 12 T C 2.010 176.809 174.700 0.165 0.000 1.035 12 T CA 1.847 64.020 62.100 0.123 0.000 1.151 12 T CB -0.560 68.346 68.868 0.063 0.000 0.862 12 T HN 0.591 nan 8.240 nan 0.000 0.438 13 A N 1.239 124.118 122.820 0.098 0.000 1.865 13 A HA -0.039 4.280 4.320 -0.001 0.000 0.217 13 A C 2.377 179.993 177.584 0.054 0.000 1.191 13 A CA 1.340 53.416 52.037 0.065 0.000 0.623 13 A CB -1.014 18.001 19.000 0.025 0.000 0.826 13 A HN 0.452 nan 8.150 nan 0.000 0.444 14 L N -1.714 119.546 121.223 0.063 0.000 2.017 14 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 14 L C 2.629 179.517 176.870 0.030 0.000 1.073 14 L CA 1.663 56.439 54.840 -0.106 0.000 0.745 14 L CB -0.465 41.565 42.059 -0.048 0.000 0.894 14 L HN 0.780 nan 8.230 nan 0.000 0.432 15 W N 0.804 122.168 121.300 0.106 0.000 2.342 15 W HA -0.177 4.482 4.660 -0.001 0.000 0.297 15 W C 1.977 178.555 176.519 0.100 0.000 1.213 15 W CA 1.535 58.966 57.345 0.143 0.000 1.251 15 W CB -0.287 29.288 29.460 0.192 0.000 1.136 15 W HN 0.238 nan 8.180 nan 0.000 0.526 16 G N 0.577 109.483 108.800 0.177 0.000 2.479 16 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.220 16 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.220 16 G C 1.370 176.274 174.900 0.007 0.000 1.115 16 G CA 0.755 45.906 45.100 0.085 0.000 0.757 16 G HN 0.233 nan 8.290 nan 0.000 0.560 17 K N -0.326 120.075 120.400 0.002 0.000 2.387 17 K HA 0.291 4.611 4.320 -0.001 0.000 0.198 17 K C 0.062 176.717 176.600 0.092 0.000 1.022 17 K CA -0.338 55.986 56.287 0.062 0.000 1.128 17 K CB 1.117 33.695 32.500 0.130 0.000 0.853 17 K HN 0.103 nan 8.250 nan 0.000 0.523 18 V N 2.613 122.470 119.914 -0.096 0.000 2.530 18 V HA 0.006 4.125 4.120 -0.001 0.000 0.282 18 V C 0.260 176.225 176.094 -0.215 0.000 1.048 18 V CA -0.766 61.404 62.300 -0.216 0.000 0.997 18 V CB 0.930 32.302 31.823 -0.752 0.000 0.987 18 V HN 0.292 nan 8.190 nan 0.000 0.477 19 N N 4.412 123.034 118.700 -0.130 0.000 2.466 19 N HA 0.006 4.745 4.740 -0.001 0.000 0.263 19 N C 1.072 176.507 175.510 -0.125 0.000 1.178 19 N CA 0.114 53.108 53.050 -0.093 0.000 0.983 19 N CB 1.287 39.751 38.487 -0.038 0.000 1.331 19 N HN 0.610 nan 8.380 nan 0.000 0.500 20 V N 0.587 120.425 119.914 -0.126 0.000 2.688 20 V HA -0.144 3.976 4.120 -0.001 0.000 0.256 20 V C 0.912 176.987 176.094 -0.031 0.000 1.084 20 V CA 1.646 63.897 62.300 -0.083 0.000 1.103 20 V CB -0.203 31.605 31.823 -0.025 0.000 0.688 20 V HN 0.336 nan 8.190 nan 0.000 0.480 21 D N -0.396 119.986 120.400 -0.029 0.000 2.349 21 D HA 0.054 4.693 4.640 -0.001 0.000 0.215 21 D C 2.042 178.331 176.300 -0.018 0.000 1.016 21 D CA 0.701 54.692 54.000 -0.014 0.000 0.870 21 D CB 0.333 41.125 40.800 -0.012 0.000 0.917 21 D HN 0.626 nan 8.370 nan 0.000 0.524 22 E N -0.324 119.858 120.200 -0.030 0.000 2.378 22 E HA 0.060 4.409 4.350 -0.001 0.000 0.200 22 E C 2.275 178.851 176.600 -0.040 0.000 0.882 22 E CA 0.095 56.483 56.400 -0.020 0.000 1.061 22 E CB 0.042 29.746 29.700 0.006 0.000 1.049 22 E HN -0.016 nan 8.360 nan 0.000 0.494 23 V N 1.787 121.645 119.914 -0.093 0.000 2.380 23 V HA -0.237 3.883 4.120 -0.001 0.000 0.251 23 V C 2.347 178.367 176.094 -0.123 0.000 1.063 23 V CA 2.332 64.518 62.300 -0.190 0.000 1.055 23 V CB -0.995 30.638 31.823 -0.317 0.000 0.657 23 V HN 0.357 nan 8.190 nan 0.000 0.455 24 G N -0.363 108.408 108.800 -0.048 0.000 2.402 24 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.216 24 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.216 24 G C 1.592 176.498 174.900 0.009 0.000 1.162 24 G CA 0.787 45.895 45.100 0.013 0.000 0.777 24 G HN 0.594 nan 8.290 nan 0.000 0.539 25 G N 0.141 108.939 108.800 -0.002 0.000 2.443 25 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.219 25 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.219 25 G C 1.487 176.369 174.900 -0.030 0.000 1.131 25 G CA 1.037 46.136 45.100 -0.003 0.000 0.775 25 G HN 0.525 nan 8.290 nan 0.000 0.547 26 E N 0.253 120.421 120.200 -0.053 0.000 2.072 26 E HA 0.050 4.399 4.350 -0.001 0.000 0.190 26 E C 2.777 179.322 176.600 -0.092 0.000 0.982 26 E CA 0.760 57.112 56.400 -0.080 0.000 0.803 26 E CB -0.142 29.503 29.700 -0.092 0.000 0.755 26 E HN 0.324 nan 8.360 nan 0.000 0.453 27 A N 1.286 124.053 122.820 -0.088 0.000 1.902 27 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 27 A C 2.185 179.752 177.584 -0.028 0.000 1.181 27 A CA 0.895 52.891 52.037 -0.070 0.000 0.623 27 A CB -0.653 18.306 19.000 -0.068 0.000 0.818 27 A HN 0.375 nan 8.150 nan 0.000 0.443 28 L N -0.754 120.463 121.223 -0.009 0.000 1.994 28 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 28 L C 2.702 179.533 176.870 -0.065 0.000 1.071 28 L CA 1.616 56.446 54.840 -0.017 0.000 0.745 28 L CB -0.828 41.234 42.059 0.004 0.000 0.892 28 L HN 0.482 nan 8.230 nan 0.000 0.431 29 G N -0.760 108.004 108.800 -0.060 0.000 2.440 29 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.218 29 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.218 29 G C 1.663 176.510 174.900 -0.087 0.000 1.154 29 G CA 0.482 45.540 45.100 -0.071 0.000 0.767 29 G HN 0.300 nan 8.290 nan 0.000 0.552 30 R N -0.623 119.823 120.500 -0.091 0.000 2.096 30 R HA -0.003 4.336 4.340 -0.001 0.000 0.235 30 R C 2.518 178.754 176.300 -0.108 0.000 1.127 30 R CA 1.104 57.137 56.100 -0.111 0.000 0.968 30 R CB -0.423 29.807 30.300 -0.116 0.000 0.861 30 R HN 0.402 nan 8.270 nan 0.000 0.440 31 L N 1.027 122.223 121.223 -0.045 0.000 2.017 31 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 31 L C 1.985 178.825 176.870 -0.051 0.000 1.073 31 L CA 1.628 56.489 54.840 0.035 0.000 0.745 31 L CB -0.258 41.835 42.059 0.057 0.000 0.894 31 L HN 0.119 nan 8.230 nan 0.000 0.432 32 L N -1.586 119.581 121.223 -0.092 0.000 2.131 32 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 32 L C 2.354 179.141 176.870 -0.139 0.000 1.092 32 L CA 0.838 55.612 54.840 -0.110 0.000 0.759 32 L CB -0.613 41.383 42.059 -0.105 0.000 0.903 32 L HN 0.164 nan 8.230 nan 0.000 0.435 33 V N -1.052 118.772 119.914 -0.150 0.000 2.407 33 V HA -0.150 3.969 4.120 -0.001 0.000 0.245 33 V C 2.264 178.203 176.094 -0.259 0.000 1.041 33 V CA 1.093 63.294 62.300 -0.165 0.000 1.040 33 V CB 0.284 32.023 31.823 -0.140 0.000 0.671 33 V HN 0.170 nan 8.190 nan 0.000 0.455 34 V N -1.503 118.179 119.914 -0.387 0.000 2.591 34 V HA -0.064 4.055 4.120 -0.001 0.000 0.249 34 V C 0.635 176.161 176.094 -0.947 0.000 1.053 34 V CA 1.130 63.026 62.300 -0.674 0.000 1.068 34 V CB -0.514 30.789 31.823 -0.867 0.000 0.689 34 V HN 0.602 nan 8.190 nan 0.000 0.462 35 Y N -0.598 119.422 120.300 -0.468 0.000 2.748 35 Y HA 0.405 4.955 4.550 -0.001 0.000 0.359 35 Y C -1.923 173.336 175.900 -1.070 0.000 1.030 35 Y CA -3.073 54.363 58.100 -1.107 0.000 1.169 35 Y CB 0.379 38.201 38.460 -1.062 0.000 1.127 35 Y HN 0.173 nan 8.280 nan 0.000 0.644 36 P HA -0.194 nan 4.420 nan 0.000 0.222 36 P C 0.976 178.240 177.300 -0.060 0.000 1.142 36 P CA 1.598 64.576 63.100 -0.202 0.000 0.788 36 P CB -0.102 31.577 31.700 -0.036 0.000 0.767 37 W N -0.400 120.997 121.300 0.161 0.000 2.584 37 W HA -0.016 4.644 4.660 -0.001 0.000 0.264 37 W C 1.660 178.320 176.519 0.235 0.000 1.264 37 W CA 1.287 58.729 57.345 0.161 0.000 1.306 37 W CB -2.441 27.105 29.460 0.143 0.000 1.110 37 W HN -0.084 nan 8.180 nan 0.000 0.606 38 T N -1.396 113.124 114.554 -0.056 0.000 2.977 38 T HA -0.192 4.157 4.350 -0.001 0.000 0.271 38 T C 1.503 176.427 174.700 0.374 0.000 1.105 38 T CA 1.548 63.782 62.100 0.223 0.000 1.116 38 T CB -0.547 68.331 68.868 0.016 0.000 0.878 38 T HN 0.439 nan 8.240 nan 0.000 0.509 39 Q N 0.597 120.525 119.800 0.213 0.000 2.226 39 Q HA 0.001 4.340 4.340 -0.001 0.000 0.204 39 Q C 2.620 178.753 176.000 0.221 0.000 0.975 39 Q CA 0.949 56.879 55.803 0.211 0.000 0.866 39 Q CB -0.220 28.582 28.738 0.106 0.000 0.915 39 Q HN 0.554 nan 8.270 nan 0.000 0.440 40 R N -0.198 120.412 120.500 0.184 0.000 2.139 40 R HA -0.152 4.188 4.340 -0.001 0.000 0.243 40 R C 1.640 177.865 176.300 -0.125 0.000 1.145 40 R CA 1.178 57.288 56.100 0.016 0.000 0.976 40 R CB -0.241 30.029 30.300 -0.049 0.000 0.866 40 R HN 0.264 nan 8.270 nan 0.000 0.449 41 F N -0.923 118.989 119.950 -0.062 0.000 2.604 41 F HA -0.039 4.487 4.527 -0.001 0.000 0.298 41 F C 0.611 175.927 175.800 -0.806 0.000 1.131 41 F CA 0.781 58.537 58.000 -0.406 0.000 1.457 41 F CB 0.259 38.954 39.000 -0.509 0.000 1.095 41 F HN -0.111 nan 8.300 nan 0.000 0.574 42 F N -1.011 118.846 119.950 -0.157 0.000 2.688 42 F HA 0.250 4.776 4.527 -0.001 0.000 0.376 42 F C 1.188 176.827 175.800 -0.268 0.000 1.428 42 F CA -0.921 56.795 58.000 -0.473 0.000 1.156 42 F CB -0.602 37.812 39.000 -0.976 0.000 1.141 42 F HN -0.136 nan 8.300 nan 0.000 0.521 43 E N 0.560 120.740 120.200 -0.033 0.000 2.085 43 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 43 E C 2.186 178.837 176.600 0.086 0.000 0.994 43 E CA 1.898 58.315 56.400 0.028 0.000 0.801 43 E CB 0.003 29.698 29.700 -0.009 0.000 0.743 43 E HN 0.460 nan 8.360 nan 0.000 0.453 44 S N 0.473 116.218 115.700 0.075 0.000 2.441 44 S HA -0.199 4.270 4.470 -0.001 0.000 0.242 44 S C 1.711 176.511 174.600 0.334 0.000 1.018 44 S CA 0.963 59.261 58.200 0.163 0.000 0.988 44 S CB -0.757 62.533 63.200 0.151 0.000 0.778 44 S HN 0.283 nan 8.310 nan 0.000 0.498 45 F N 2.544 122.544 119.950 0.084 0.000 2.365 45 F HA 0.220 4.747 4.527 -0.001 0.000 0.300 45 F C 1.999 177.823 175.800 0.041 0.000 1.090 45 F CA 0.112 58.152 58.000 0.068 0.000 1.408 45 F CB -0.270 38.779 39.000 0.082 0.000 1.060 45 F HN 0.623 nan 8.300 nan 0.000 0.534 46 G N 0.279 109.213 108.800 0.222 0.000 2.472 46 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.205 46 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.205 46 G C -1.284 173.678 174.900 0.104 0.000 1.270 46 G CA -0.613 44.562 45.100 0.124 0.000 0.974 46 G HN 0.045 nan 8.290 nan 0.000 0.542 47 D N 0.801 121.242 120.400 0.068 0.000 2.382 47 D HA 0.342 4.981 4.640 -0.001 0.000 0.259 47 D C 1.219 177.552 176.300 0.054 0.000 1.224 47 D CA 0.210 54.241 54.000 0.052 0.000 0.894 47 D CB 0.252 41.072 40.800 0.033 0.000 1.127 47 D HN 0.439 nan 8.370 nan 0.000 0.487 48 L N 2.893 124.149 121.223 0.056 0.000 3.110 48 L HA 0.081 4.420 4.340 -0.001 0.000 0.266 48 L C 1.686 178.570 176.870 0.024 0.000 1.257 48 L CA -0.186 54.681 54.840 0.046 0.000 1.038 48 L CB 0.215 42.313 42.059 0.064 0.000 1.395 48 L HN 0.289 nan 8.230 nan 0.000 0.566 49 S N -2.001 113.711 115.700 0.021 0.000 2.603 49 S HA 0.044 4.513 4.470 -0.001 0.000 0.220 49 S C 0.879 175.480 174.600 0.002 0.000 0.967 49 S CA 0.168 58.376 58.200 0.013 0.000 0.920 49 S CB -0.431 62.779 63.200 0.017 0.000 0.773 49 S HN 0.446 nan 8.310 nan 0.000 0.529 50 T N -2.641 111.911 114.554 -0.003 0.000 2.906 50 T HA 0.596 4.946 4.350 -0.001 0.000 0.295 50 T C -2.772 171.915 174.700 -0.021 0.000 1.061 50 T CA -1.846 60.247 62.100 -0.013 0.000 1.000 50 T CB 1.776 70.638 68.868 -0.011 0.000 1.103 50 T HN -0.244 nan 8.240 nan 0.000 0.486 51 P HA -0.035 nan 4.420 nan 0.000 0.215 51 P C 1.139 178.416 177.300 -0.039 0.000 1.157 51 P CA 0.940 64.013 63.100 -0.044 0.000 0.863 51 P CB 0.080 31.748 31.700 -0.053 0.000 0.787 52 D N -0.382 119.998 120.400 -0.032 0.000 2.117 52 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 52 D C 1.928 178.213 176.300 -0.024 0.000 0.987 52 D CA 1.586 55.568 54.000 -0.030 0.000 0.829 52 D CB -0.435 40.350 40.800 -0.025 0.000 0.961 52 D HN 0.085 nan 8.370 nan 0.000 0.460 53 A N 0.885 123.695 122.820 -0.017 0.000 1.972 53 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 53 A C 2.534 180.112 177.584 -0.009 0.000 1.169 53 A CA 0.956 52.987 52.037 -0.010 0.000 0.635 53 A CB -0.497 18.503 19.000 -0.000 0.000 0.810 53 A HN 0.122 nan 8.150 nan 0.000 0.446 54 V N -0.327 119.579 119.914 -0.013 0.000 2.302 54 V HA -0.205 3.914 4.120 -0.001 0.000 0.243 54 V C 2.599 178.677 176.094 -0.027 0.000 1.036 54 V CA 1.795 64.088 62.300 -0.012 0.000 1.020 54 V CB -0.595 31.213 31.823 -0.026 0.000 0.657 54 V HN 0.473 nan 8.190 nan 0.000 0.453 55 M N 0.730 120.307 119.600 -0.039 0.000 2.159 55 M HA -0.038 4.441 4.480 -0.001 0.000 0.263 55 M C 2.093 178.368 176.300 -0.042 0.000 1.063 55 M CA 1.923 57.195 55.300 -0.046 0.000 1.110 55 M CB -1.700 30.867 32.600 -0.054 0.000 1.374 55 M HN 0.425 nan 8.290 nan 0.000 0.411 56 G N -0.256 108.521 108.800 -0.038 0.000 2.939 56 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.210 56 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.210 56 G C 0.646 175.518 174.900 -0.048 0.000 1.160 56 G CA -0.286 44.790 45.100 -0.040 0.000 0.770 56 G HN 0.411 nan 8.290 nan 0.000 0.543 57 N N 1.492 120.161 118.700 -0.051 0.000 2.414 57 N HA 0.047 4.786 4.740 -0.001 0.000 0.268 57 N C -1.330 174.107 175.510 -0.122 0.000 1.286 57 N CA -1.126 51.877 53.050 -0.077 0.000 0.896 57 N CB 1.718 40.166 38.487 -0.065 0.000 1.093 57 N HN -0.073 nan 8.380 nan 0.000 0.480 58 P HA -0.196 nan 4.420 nan 0.000 0.216 58 P C 0.971 178.153 177.300 -0.197 0.000 1.154 58 P CA 1.722 64.747 63.100 -0.124 0.000 0.865 58 P CB 0.271 31.911 31.700 -0.101 0.000 0.789 59 K N -0.743 119.444 120.400 -0.355 0.000 2.148 59 K HA -0.043 4.276 4.320 -0.001 0.000 0.204 59 K C 2.004 178.215 176.600 -0.649 0.000 1.050 59 K CA 1.064 56.963 56.287 -0.647 0.000 0.942 59 K CB -0.948 30.798 32.500 -1.256 0.000 0.724 59 K HN 0.124 nan 8.250 nan 0.000 0.446 60 V N 2.162 121.820 119.914 -0.428 0.000 2.379 60 V HA -0.206 3.913 4.120 -0.001 0.000 0.245 60 V C 2.561 178.651 176.094 -0.007 0.000 1.044 60 V CA 1.532 63.782 62.300 -0.083 0.000 1.036 60 V CB -0.373 31.446 31.823 -0.007 0.000 0.664 60 V HN 0.333 nan 8.190 nan 0.000 0.453 61 K N 0.418 120.785 120.400 -0.054 0.000 2.002 61 K HA -0.192 4.127 4.320 -0.001 0.000 0.209 61 K C 2.228 178.831 176.600 0.004 0.000 1.048 61 K CA 1.756 58.030 56.287 -0.023 0.000 0.930 61 K CB -0.378 32.099 32.500 -0.039 0.000 0.714 61 K HN 0.385 nan 8.250 nan 0.000 0.438 62 A N 1.279 124.091 122.820 -0.013 0.000 1.865 62 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 62 A C 2.205 179.845 177.584 0.094 0.000 1.191 62 A CA 1.766 53.816 52.037 0.023 0.000 0.623 62 A CB -1.130 17.870 19.000 0.001 0.000 0.826 62 A HN 0.563 nan 8.150 nan 0.000 0.444 63 H N -0.619 118.481 119.070 0.050 0.000 2.421 63 H HA -0.097 4.458 4.556 -0.001 0.000 0.298 63 H C 2.257 177.675 175.328 0.149 0.000 1.087 63 H CA 1.345 57.491 56.048 0.165 0.000 1.330 63 H CB -0.172 29.801 29.762 0.353 0.000 1.388 63 H HN 0.481 nan 8.280 nan 0.000 0.526 64 G N 0.430 109.313 108.800 0.139 0.000 2.443 64 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.219 64 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.219 64 G C 1.804 176.738 174.900 0.055 0.000 1.131 64 G CA 0.373 45.527 45.100 0.089 0.000 0.775 64 G HN 0.317 nan 8.290 nan 0.000 0.547 65 K N 0.452 120.875 120.400 0.038 0.000 2.097 65 K HA -0.043 4.276 4.320 -0.001 0.000 0.206 65 K C 2.358 178.981 176.600 0.038 0.000 1.049 65 K CA 1.112 57.421 56.287 0.037 0.000 0.933 65 K CB -0.093 32.424 32.500 0.027 0.000 0.717 65 K HN 0.198 nan 8.250 nan 0.000 0.442 66 K N -0.098 120.292 120.400 -0.017 0.000 2.155 66 K HA -0.056 4.263 4.320 -0.001 0.000 0.203 66 K C 1.892 178.493 176.600 0.002 0.000 1.052 66 K CA 0.828 57.092 56.287 -0.038 0.000 0.948 66 K CB 0.179 32.596 32.500 -0.137 0.000 0.728 66 K HN -0.041 nan 8.250 nan 0.000 0.448 67 V N 1.678 121.604 119.914 0.020 0.000 2.283 67 V HA -0.208 3.911 4.120 -0.001 0.000 0.243 67 V C 2.095 178.365 176.094 0.293 0.000 1.039 67 V CA 1.249 63.632 62.300 0.138 0.000 1.016 67 V CB -0.350 31.587 31.823 0.190 0.000 0.650 67 V HN 0.362 nan 8.190 nan 0.000 0.449 68 L N 1.004 122.401 121.223 0.290 0.000 2.081 68 L HA -0.153 4.186 4.340 -0.001 0.000 0.212 68 L C 2.364 179.467 176.870 0.389 0.000 1.080 68 L CA 2.550 57.628 54.840 0.396 0.000 0.754 68 L CB -1.589 40.615 42.059 0.242 0.000 0.893 68 L HN 0.427 nan 8.230 nan 0.000 0.433 69 G N -0.858 108.077 108.800 0.226 0.000 2.421 69 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.216 69 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.216 69 G C 1.695 176.669 174.900 0.123 0.000 1.171 69 G CA 0.959 46.156 45.100 0.161 0.000 0.775 69 G HN 0.578 nan 8.290 nan 0.000 0.543 70 A N 0.197 123.081 122.820 0.107 0.000 1.933 70 A HA 0.129 4.448 4.320 -0.001 0.000 0.218 70 A C 2.186 179.816 177.584 0.077 0.000 1.175 70 A CA 1.288 53.350 52.037 0.041 0.000 0.628 70 A CB -0.520 18.527 19.000 0.079 0.000 0.814 70 A HN 0.307 nan 8.150 nan 0.000 0.444 71 F N 0.659 120.689 119.950 0.132 0.000 2.102 71 F HA -0.163 4.364 4.527 -0.001 0.000 0.298 71 F C 2.878 178.597 175.800 -0.135 0.000 1.105 71 F CA 1.779 59.806 58.000 0.044 0.000 1.239 71 F CB -0.376 38.618 39.000 -0.010 0.000 0.991 71 F HN 0.148 nan 8.300 nan 0.000 0.474 72 S N -0.107 115.666 115.700 0.122 0.000 2.365 72 S HA -0.239 4.230 4.470 -0.001 0.000 0.225 72 S C 1.543 176.079 174.600 -0.106 0.000 1.039 72 S CA 1.716 59.910 58.200 -0.010 0.000 1.033 72 S CB -0.495 62.892 63.200 0.312 0.000 0.887 72 S HN 0.364 nan 8.310 nan 0.000 0.447 73 D N 0.746 121.061 120.400 -0.142 0.000 2.309 73 D HA -0.016 4.623 4.640 -0.001 0.000 0.212 73 D C 1.926 177.931 176.300 -0.492 0.000 0.968 73 D CA 0.961 54.741 54.000 -0.366 0.000 0.882 73 D CB -0.586 39.952 40.800 -0.437 0.000 0.918 73 D HN 0.508 nan 8.370 nan 0.000 0.503 74 G N 0.128 108.766 108.800 -0.271 0.000 2.426 74 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.214 74 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.214 74 G C 1.477 176.327 174.900 -0.084 0.000 1.156 74 G CA -0.062 44.967 45.100 -0.118 0.000 0.802 74 G HN 0.158 nan 8.290 nan 0.000 0.534 75 L N 1.178 122.312 121.223 -0.148 0.000 2.362 75 L HA 0.205 4.544 4.340 -0.001 0.000 0.219 75 L C 2.877 179.704 176.870 -0.072 0.000 1.134 75 L CA 1.300 56.037 54.840 -0.173 0.000 0.807 75 L CB -0.280 41.549 42.059 -0.383 0.000 0.927 75 L HN 0.276 nan 8.230 nan 0.000 0.447 76 A N -2.175 120.632 122.820 -0.021 0.000 2.147 76 A HA 0.053 4.372 4.320 -0.001 0.000 0.211 76 A C 0.914 178.718 177.584 0.368 0.000 1.160 76 A CA 0.327 52.456 52.037 0.154 0.000 0.781 76 A CB -0.391 18.725 19.000 0.194 0.000 0.842 76 A HN 0.567 nan 8.150 nan 0.000 0.475 77 H N -0.566 118.456 119.070 -0.079 0.000 2.624 77 H HA 0.326 4.881 4.556 -0.001 0.000 0.233 77 H C 0.318 175.616 175.328 -0.051 0.000 1.376 77 H CA -0.500 55.505 56.048 -0.071 0.000 1.137 77 H CB 0.254 29.953 29.762 -0.105 0.000 1.867 77 H HN 0.212 nan 8.280 nan 0.000 0.547 78 L N 0.158 121.424 121.223 0.071 0.000 2.349 78 L HA -0.156 4.183 4.340 -0.001 0.000 0.220 78 L C 1.238 178.128 176.870 0.033 0.000 1.130 78 L CA 1.101 55.960 54.840 0.032 0.000 0.791 78 L CB 0.000 42.059 42.059 0.000 0.000 0.918 78 L HN 0.446 nan 8.230 nan 0.000 0.444 79 D N -0.938 119.485 120.400 0.039 0.000 2.346 79 D HA -0.038 4.601 4.640 -0.001 0.000 0.206 79 D C 0.622 176.941 176.300 0.031 0.000 1.001 79 D CA 0.592 54.612 54.000 0.033 0.000 0.871 79 D CB 0.120 40.932 40.800 0.020 0.000 0.943 79 D HN 0.175 nan 8.370 nan 0.000 0.518 80 N N 0.730 119.457 118.700 0.045 0.000 2.723 80 N HA 0.143 4.882 4.740 -0.001 0.000 0.290 80 N C 0.847 176.387 175.510 0.051 0.000 1.882 80 N CA -0.062 53.011 53.050 0.038 0.000 0.851 80 N CB 0.195 38.699 38.487 0.027 0.000 1.234 80 N HN -0.107 nan 8.380 nan 0.000 0.491 81 L N 0.118 121.383 121.223 0.070 0.000 2.027 81 L HA -0.017 4.323 4.340 -0.001 0.000 0.206 81 L C 2.175 179.151 176.870 0.176 0.000 1.074 81 L CA 0.854 55.791 54.840 0.162 0.000 0.745 81 L CB -0.186 41.960 42.059 0.144 0.000 0.898 81 L HN 0.403 nan 8.230 nan 0.000 0.433 82 K N 0.208 120.650 120.400 0.071 0.000 2.442 82 K HA -0.145 4.174 4.320 -0.001 0.000 0.199 82 K C 1.701 178.294 176.600 -0.012 0.000 1.044 82 K CA 0.917 57.211 56.287 0.012 0.000 0.941 82 K CB -0.075 32.389 32.500 -0.059 0.000 0.759 82 K HN 0.414 nan 8.250 nan 0.000 0.472 83 G N 0.387 109.180 108.800 -0.011 0.000 2.670 83 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.215 83 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.215 83 G C 1.291 176.129 174.900 -0.104 0.000 1.359 83 G CA 1.188 46.262 45.100 -0.043 0.000 0.897 83 G HN 0.386 nan 8.290 nan 0.000 0.552 84 T N -0.485 113.939 114.554 -0.217 0.000 2.848 84 T HA -0.137 4.212 4.350 -0.001 0.000 0.269 84 T C 1.805 176.205 174.700 -0.500 0.000 1.081 84 T CA 1.239 63.083 62.100 -0.426 0.000 1.125 84 T CB -0.423 67.992 68.868 -0.755 0.000 0.848 84 T HN 0.210 nan 8.240 nan 0.000 0.503 85 F N 0.695 120.559 119.950 -0.143 0.000 2.693 85 F HA 0.587 5.113 4.527 -0.001 0.000 0.303 85 F C 2.391 178.111 175.800 -0.134 0.000 1.097 85 F CA -0.364 57.534 58.000 -0.171 0.000 1.330 85 F CB -0.105 38.759 39.000 -0.226 0.000 1.067 85 F HN 0.179 nan 8.300 nan 0.000 0.565 86 A N 0.020 122.850 122.820 0.017 0.000 1.898 86 A HA -0.144 4.176 4.320 -0.001 0.000 0.216 86 A C 2.273 179.862 177.584 0.007 0.000 1.181 86 A CA 2.271 54.304 52.037 -0.007 0.000 0.620 86 A CB -1.002 17.975 19.000 -0.038 0.000 0.819 86 A HN 0.262 nan 8.150 nan 0.000 0.442 87 T N 0.502 115.055 114.554 -0.001 0.000 2.643 87 T HA -0.083 4.266 4.350 -0.001 0.000 0.264 87 T C 1.735 176.462 174.700 0.045 0.000 1.045 87 T CA 1.376 63.482 62.100 0.009 0.000 1.155 87 T CB -0.282 68.581 68.868 -0.009 0.000 0.863 87 T HN 0.211 nan 8.240 nan 0.000 0.420 88 L N 1.331 122.601 121.223 0.078 0.000 2.265 88 L HA -0.019 4.321 4.340 -0.001 0.000 0.215 88 L C 2.635 179.598 176.870 0.155 0.000 1.117 88 L CA 1.259 56.196 54.840 0.161 0.000 0.782 88 L CB -1.564 40.590 42.059 0.159 0.000 0.914 88 L HN 0.296 nan 8.230 nan 0.000 0.441 89 S N -0.540 115.186 115.700 0.044 0.000 2.387 89 S HA -0.179 4.290 4.470 -0.001 0.000 0.226 89 S C 1.930 176.539 174.600 0.015 0.000 1.026 89 S CA 1.153 59.349 58.200 -0.007 0.000 0.972 89 S CB 0.201 63.401 63.200 0.001 0.000 0.814 89 S HN 0.490 nan 8.310 nan 0.000 0.477 90 E N 0.043 120.258 120.200 0.024 0.000 2.072 90 E HA -0.110 4.239 4.350 -0.001 0.000 0.190 90 E C 2.052 178.638 176.600 -0.024 0.000 0.982 90 E CA 1.042 57.443 56.400 0.002 0.000 0.803 90 E CB -0.212 29.493 29.700 0.009 0.000 0.755 90 E HN 0.445 nan 8.360 nan 0.000 0.453 91 L N 0.329 121.552 121.223 0.000 0.000 2.046 91 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 91 L C 1.799 178.593 176.870 -0.127 0.000 1.077 91 L CA 2.050 56.852 54.840 -0.063 0.000 0.747 91 L CB -0.362 41.662 42.059 -0.058 0.000 0.896 91 L HN 0.187 nan 8.230 nan 0.000 0.432 92 H N -2.458 116.567 119.070 -0.075 0.000 2.448 92 H HA 0.017 4.573 4.556 -0.001 0.000 0.292 92 H C 2.099 177.278 175.328 -0.248 0.000 1.035 92 H CA 1.520 57.531 56.048 -0.062 0.000 1.349 92 H CB -0.140 29.670 29.762 0.081 0.000 1.425 92 H HN 0.383 nan 8.280 nan 0.000 0.539 93 C N -0.251 118.903 119.300 -0.243 0.000 2.664 93 C HA 0.005 4.464 4.460 -0.001 0.000 0.285 93 C C 2.146 177.002 174.990 -0.225 0.000 1.386 93 C CA 0.295 58.904 59.018 -0.683 0.000 1.753 93 C CB -0.033 27.381 27.740 -0.543 0.000 2.115 93 C HN 0.557 nan 8.230 nan 0.000 0.577 94 D N 0.784 121.119 120.400 -0.108 0.000 2.178 94 D HA -0.104 4.535 4.640 -0.001 0.000 0.202 94 D C 2.036 178.149 176.300 -0.311 0.000 0.974 94 D CA 1.133 55.081 54.000 -0.088 0.000 0.841 94 D CB -0.254 40.536 40.800 -0.016 0.000 0.953 94 D HN 0.556 nan 8.370 nan 0.000 0.478 95 K N 0.072 120.293 120.400 -0.297 0.000 2.225 95 K HA 0.117 4.436 4.320 -0.001 0.000 0.204 95 K C 2.041 178.444 176.600 -0.328 0.000 1.047 95 K CA 0.038 56.157 56.287 -0.279 0.000 0.970 95 K CB 0.206 32.616 32.500 -0.151 0.000 0.939 95 K HN 0.007 nan 8.250 nan 0.000 0.472 96 L N 0.255 121.336 121.223 -0.235 0.000 2.341 96 L HA 0.040 4.379 4.340 -0.001 0.000 0.214 96 L C -0.066 176.882 176.870 0.129 0.000 1.115 96 L CA 0.188 54.997 54.840 -0.052 0.000 0.820 96 L CB -0.324 41.723 42.059 -0.020 0.000 0.944 96 L HN 0.350 nan 8.230 nan 0.000 0.452 97 H N -0.537 118.597 119.070 0.107 0.000 2.677 97 H HA -0.104 4.452 4.556 -0.001 0.000 0.321 97 H C -0.335 175.156 175.328 0.272 0.000 1.171 97 H CA 0.109 56.306 56.048 0.248 0.000 1.139 97 H CB -2.027 27.879 29.762 0.240 0.000 1.515 97 H HN 0.034 nan 8.280 nan 0.000 0.423 98 V N 1.310 121.295 119.914 0.119 0.000 2.432 98 V HA 0.026 4.145 4.120 -0.001 0.000 0.271 98 V C 1.230 177.255 176.094 -0.114 0.000 1.046 98 V CA -0.397 61.847 62.300 -0.093 0.000 0.945 98 V CB 1.720 33.296 31.823 -0.411 0.000 0.992 98 V HN 0.374 nan 8.190 nan 0.000 0.471 99 D N 6.713 127.105 120.400 -0.013 0.000 2.455 99 D HA 0.064 4.703 4.640 -0.001 0.000 0.241 99 D C -1.573 174.559 176.300 -0.279 0.000 1.138 99 D CA -1.256 52.747 54.000 0.006 0.000 0.877 99 D CB 2.076 42.880 40.800 0.006 0.000 1.187 99 D HN 0.256 nan 8.370 nan 0.000 0.451 100 P HA -0.158 nan 4.420 nan 0.000 0.218 100 P C 0.943 178.175 177.300 -0.113 0.000 1.146 100 P CA 0.931 63.934 63.100 -0.162 0.000 0.813 100 P CB 0.255 32.038 31.700 0.138 0.000 0.778 101 E N -0.015 120.139 120.200 -0.078 0.000 2.209 101 E HA -0.190 4.159 4.350 -0.001 0.000 0.196 101 E C 1.692 178.256 176.600 -0.061 0.000 0.993 101 E CA 1.336 57.712 56.400 -0.039 0.000 0.819 101 E CB -1.001 28.680 29.700 -0.032 0.000 0.745 101 E HN 0.143 nan 8.360 nan 0.000 0.477 102 N N -0.566 118.048 118.700 -0.142 0.000 2.331 102 N HA -0.090 4.649 4.740 -0.001 0.000 0.180 102 N C 1.231 176.712 175.510 -0.048 0.000 1.019 102 N CA 0.720 53.692 53.050 -0.129 0.000 0.881 102 N CB -0.211 38.166 38.487 -0.183 0.000 0.972 102 N HN 0.214 nan 8.380 nan 0.000 0.435 103 F N 1.644 121.575 119.950 -0.030 0.000 2.186 103 F HA 0.047 4.574 4.527 -0.001 0.000 0.299 103 F C 2.485 178.278 175.800 -0.012 0.000 1.090 103 F CA 0.479 58.450 58.000 -0.048 0.000 1.307 103 F CB -0.714 38.230 39.000 -0.092 0.000 1.019 103 F HN -0.001 nan 8.300 nan 0.000 0.489 104 R N 0.370 120.976 120.500 0.178 0.000 2.083 104 R HA -0.184 4.156 4.340 -0.001 0.000 0.237 104 R C 2.164 178.506 176.300 0.069 0.000 1.137 104 R CA 1.321 57.485 56.100 0.107 0.000 0.951 104 R CB -0.695 29.644 30.300 0.065 0.000 0.851 104 R HN 0.187 nan 8.270 nan 0.000 0.434 105 L N 1.048 122.273 121.223 0.003 0.000 1.989 105 L HA -0.209 4.130 4.340 -0.001 0.000 0.211 105 L C 2.437 179.322 176.870 0.025 0.000 1.071 105 L CA 1.451 56.236 54.840 -0.091 0.000 0.749 105 L CB -1.010 40.866 42.059 -0.306 0.000 0.890 105 L HN 0.262 nan 8.230 nan 0.000 0.431 106 L N -0.583 120.690 121.223 0.082 0.000 2.093 106 L HA -0.025 4.314 4.340 -0.001 0.000 0.208 106 L C 2.311 179.261 176.870 0.134 0.000 1.085 106 L CA 2.002 56.921 54.840 0.132 0.000 0.755 106 L CB -1.248 40.923 42.059 0.187 0.000 0.904 106 L HN 0.260 nan 8.230 nan 0.000 0.435 107 G N -0.725 108.177 108.800 0.171 0.000 2.422 107 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.218 107 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.218 107 G C 1.400 176.344 174.900 0.075 0.000 1.146 107 G CA 0.838 46.032 45.100 0.157 0.000 0.769 107 G HN 0.455 nan 8.290 nan 0.000 0.547 108 N N 0.065 118.816 118.700 0.084 0.000 2.354 108 N HA -0.029 4.710 4.740 -0.001 0.000 0.179 108 N C 2.240 177.785 175.510 0.058 0.000 1.021 108 N CA 0.485 53.583 53.050 0.079 0.000 0.887 108 N CB -0.077 38.467 38.487 0.094 0.000 0.974 108 N HN 0.187 nan 8.380 nan 0.000 0.437 109 V N 1.551 121.505 119.914 0.066 0.000 2.427 109 V HA -0.101 4.018 4.120 -0.001 0.000 0.248 109 V C 2.356 178.417 176.094 -0.055 0.000 1.051 109 V CA 0.873 63.194 62.300 0.035 0.000 1.048 109 V CB -0.369 31.499 31.823 0.075 0.000 0.666 109 V HN 0.302 nan 8.190 nan 0.000 0.456 110 L N -0.234 120.941 121.223 -0.081 0.000 2.042 110 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 110 L C 2.444 179.190 176.870 -0.205 0.000 1.076 110 L CA 1.704 56.434 54.840 -0.183 0.000 0.749 110 L CB -0.173 41.700 42.059 -0.310 0.000 0.893 110 L HN 0.197 nan 8.230 nan 0.000 0.432 111 V N -0.706 119.132 119.914 -0.127 0.000 2.407 111 V HA -0.346 3.773 4.120 -0.001 0.000 0.248 111 V C 2.603 178.550 176.094 -0.245 0.000 1.055 111 V CA 1.902 64.126 62.300 -0.128 0.000 1.049 111 V CB -0.570 31.305 31.823 0.087 0.000 0.662 111 V HN 0.607 nan 8.190 nan 0.000 0.455 112 C N -0.930 118.288 119.300 -0.137 0.000 2.435 112 C HA -0.071 4.388 4.460 -0.001 0.000 0.279 112 C C 2.727 177.604 174.990 -0.188 0.000 1.321 112 C CA 0.585 59.527 59.018 -0.128 0.000 1.752 112 C CB -0.758 26.948 27.740 -0.058 0.000 1.959 112 C HN 0.441 nan 8.230 nan 0.000 0.500 113 V N 1.042 120.816 119.914 -0.235 0.000 2.358 113 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 113 V C 2.351 178.205 176.094 -0.400 0.000 1.047 113 V CA 1.788 63.912 62.300 -0.293 0.000 1.035 113 V CB -0.563 31.060 31.823 -0.333 0.000 0.658 113 V HN 0.552 nan 8.190 nan 0.000 0.452 114 L N 0.013 120.942 121.223 -0.490 0.000 2.046 114 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 114 L C 2.734 179.236 176.870 -0.613 0.000 1.077 114 L CA 1.561 56.073 54.840 -0.545 0.000 0.747 114 L CB -0.850 40.807 42.059 -0.670 0.000 0.896 114 L HN 0.371 nan 8.230 nan 0.000 0.432 115 A N -0.950 121.382 122.820 -0.813 0.000 1.902 115 A HA -0.272 4.048 4.320 -0.001 0.000 0.217 115 A C 2.286 179.796 177.584 -0.124 0.000 1.181 115 A CA 1.598 53.343 52.037 -0.487 0.000 0.623 115 A CB -0.935 17.912 19.000 -0.255 0.000 0.818 115 A HN 0.491 nan 8.150 nan 0.000 0.443 116 H N -0.958 118.002 119.070 -0.182 0.000 2.290 116 H HA -0.207 4.349 4.556 -0.001 0.000 0.298 116 H C 2.065 177.352 175.328 -0.068 0.000 1.087 116 H CA 2.388 58.392 56.048 -0.074 0.000 1.291 116 H CB -0.110 29.642 29.762 -0.016 0.000 1.369 116 H HN 0.615 nan 8.280 nan 0.000 0.492 117 H N -0.931 117.945 119.070 -0.324 0.000 2.428 117 H HA -0.028 4.527 4.556 -0.001 0.000 0.296 117 H C 1.711 176.574 175.328 -0.776 0.000 1.062 117 H CA 1.380 57.060 56.048 -0.613 0.000 1.350 117 H CB -0.355 28.908 29.762 -0.832 0.000 1.403 117 H HN 0.337 nan 8.280 nan 0.000 0.533 118 F N -0.518 119.449 119.950 0.028 0.000 2.749 118 F HA 0.255 4.781 4.527 -0.001 0.000 0.300 118 F C 1.868 177.701 175.800 0.055 0.000 1.103 118 F CA 0.243 58.273 58.000 0.051 0.000 1.342 118 F CB 0.188 39.258 39.000 0.118 0.000 1.098 118 F HN 0.304 nan 8.300 nan 0.000 0.586 119 G N 1.188 110.054 108.800 0.110 0.000 2.582 119 G HA2 -0.436 3.523 3.960 -0.001 0.000 0.288 119 G HA3 -0.436 3.523 3.960 -0.001 0.000 0.288 119 G C 1.066 176.066 174.900 0.167 0.000 1.247 119 G CA 0.481 45.635 45.100 0.090 0.000 0.972 119 G HN 0.294 nan 8.290 nan 0.000 0.557 120 K N 0.928 121.397 120.400 0.115 0.000 2.442 120 K HA -0.123 4.196 4.320 -0.001 0.000 0.199 120 K C 2.310 178.988 176.600 0.130 0.000 1.044 120 K CA 1.877 58.230 56.287 0.110 0.000 0.941 120 K CB -0.158 32.383 32.500 0.068 0.000 0.759 120 K HN 0.608 nan 8.250 nan 0.000 0.472 121 E N -0.406 119.899 120.200 0.175 0.000 2.347 121 E HA -0.144 4.206 4.350 -0.001 0.000 0.196 121 E C -0.063 176.648 176.600 0.185 0.000 1.008 121 E CA 0.211 56.707 56.400 0.160 0.000 0.852 121 E CB 0.061 29.871 29.700 0.183 0.000 0.783 121 E HN 0.166 nan 8.360 nan 0.000 0.505 122 F N 3.017 123.040 119.950 0.122 0.000 2.640 122 F HA 0.131 4.658 4.527 -0.001 0.000 0.354 122 F C 0.090 175.941 175.800 0.086 0.000 1.213 122 F CA -0.373 57.695 58.000 0.113 0.000 1.314 122 F CB -0.412 38.677 39.000 0.149 0.000 1.679 122 F HN -0.146 nan 8.300 nan 0.000 0.622 123 T N 1.409 115.899 114.554 -0.107 0.000 2.802 123 T HA 0.138 4.487 4.350 -0.001 0.000 0.305 123 T C -1.580 173.024 174.700 -0.160 0.000 1.053 123 T CA -1.289 60.761 62.100 -0.082 0.000 1.058 123 T CB 0.875 69.708 68.868 -0.058 0.000 0.988 123 T HN 0.160 nan 8.240 nan 0.000 0.539 124 P HA -0.011 nan 4.420 nan 0.000 0.216 124 P C -1.482 175.763 177.300 -0.092 0.000 1.153 124 P CA 1.165 64.230 63.100 -0.060 0.000 0.858 124 P CB -1.148 30.545 31.700 -0.012 0.000 0.789 125 P HA -0.105 nan 4.420 nan 0.000 0.216 125 P C 1.628 178.860 177.300 -0.113 0.000 1.153 125 P CA 1.082 64.137 63.100 -0.075 0.000 0.848 125 P CB -0.440 31.228 31.700 -0.053 0.000 0.787 126 V N -0.048 119.757 119.914 -0.182 0.000 2.343 126 V HA -0.276 3.844 4.120 -0.001 0.000 0.247 126 V C 2.704 178.612 176.094 -0.309 0.000 1.051 126 V CA 1.942 64.108 62.300 -0.223 0.000 1.036 126 V CB -1.271 30.374 31.823 -0.296 0.000 0.654 126 V HN 0.194 nan 8.190 nan 0.000 0.451 127 Q N 0.220 119.675 119.800 -0.574 0.000 2.061 127 Q HA -0.246 4.093 4.340 -0.001 0.000 0.204 127 Q C 2.281 178.282 176.000 0.001 0.000 0.984 127 Q CA 2.211 57.822 55.803 -0.320 0.000 0.846 127 Q CB -0.358 28.314 28.738 -0.110 0.000 0.902 127 Q HN 0.602 nan 8.270 nan 0.000 0.421 128 A N 0.865 123.664 122.820 -0.035 0.000 1.917 128 A HA -0.223 4.096 4.320 -0.001 0.000 0.219 128 A C 2.293 179.881 177.584 0.007 0.000 1.182 128 A CA 2.042 54.081 52.037 0.004 0.000 0.633 128 A CB -1.111 17.883 19.000 -0.012 0.000 0.819 128 A HN 0.616 nan 8.150 nan 0.000 0.448 129 A N -1.665 121.138 122.820 -0.029 0.000 1.877 129 A HA -0.070 4.249 4.320 -0.001 0.000 0.216 129 A C 2.098 179.622 177.584 -0.100 0.000 1.186 129 A CA 1.570 53.556 52.037 -0.084 0.000 0.620 129 A CB -0.810 18.100 19.000 -0.149 0.000 0.822 129 A HN 0.570 nan 8.150 nan 0.000 0.443 130 Y N 0.255 120.573 120.300 0.031 0.000 2.293 130 Y HA -0.173 4.376 4.550 -0.001 0.000 0.291 130 Y C 2.778 178.730 175.900 0.085 0.000 1.137 130 Y CA 1.600 59.755 58.100 0.092 0.000 1.202 130 Y CB -0.031 38.563 38.460 0.223 0.000 0.990 130 Y HN 0.322 nan 8.280 nan 0.000 0.537 131 Q N 0.412 120.331 119.800 0.199 0.000 2.167 131 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 131 Q C 1.935 177.987 176.000 0.087 0.000 0.970 131 Q CA 1.273 57.163 55.803 0.145 0.000 0.855 131 Q CB -0.208 28.597 28.738 0.112 0.000 0.911 131 Q HN 0.526 nan 8.270 nan 0.000 0.438 132 K N -0.072 120.354 120.400 0.044 0.000 2.057 132 K HA -0.050 4.269 4.320 -0.001 0.000 0.206 132 K C 2.180 178.782 176.600 0.004 0.000 1.050 132 K CA 1.074 57.366 56.287 0.009 0.000 0.935 132 K CB -0.018 32.471 32.500 -0.018 0.000 0.715 132 K HN -0.030 nan 8.250 nan 0.000 0.439 133 V N 1.059 120.970 119.914 -0.005 0.000 2.427 133 V HA -0.187 3.932 4.120 -0.001 0.000 0.248 133 V C 2.203 178.345 176.094 0.079 0.000 1.051 133 V CA 1.307 63.608 62.300 0.000 0.000 1.048 133 V CB -0.158 31.628 31.823 -0.061 0.000 0.666 133 V HN 0.096 nan 8.190 nan 0.000 0.456 134 V N 0.132 120.128 119.914 0.137 0.000 2.358 134 V HA -0.192 3.928 4.120 -0.001 0.000 0.246 134 V C 2.638 178.797 176.094 0.107 0.000 1.047 134 V CA 1.915 64.335 62.300 0.201 0.000 1.035 134 V CB -0.715 31.225 31.823 0.196 0.000 0.658 134 V HN 0.557 nan 8.190 nan 0.000 0.452 135 A N 0.070 122.930 122.820 0.066 0.000 1.969 135 A HA -0.021 4.298 4.320 -0.001 0.000 0.218 135 A C 2.330 179.907 177.584 -0.011 0.000 1.169 135 A CA 1.708 53.765 52.037 0.034 0.000 0.635 135 A CB -0.966 18.053 19.000 0.032 0.000 0.810 135 A HN 0.522 nan 8.150 nan 0.000 0.445 136 G N -0.237 108.547 108.800 -0.026 0.000 2.434 136 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.214 136 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.214 136 G C 1.522 176.337 174.900 -0.142 0.000 1.202 136 G CA 1.248 46.313 45.100 -0.059 0.000 0.788 136 G HN 0.281 nan 8.290 nan 0.000 0.539 137 V N 1.906 121.698 119.914 -0.203 0.000 2.278 137 V HA -0.252 3.867 4.120 -0.001 0.000 0.251 137 V C 3.378 179.116 176.094 -0.594 0.000 1.062 137 V CA 2.353 64.320 62.300 -0.555 0.000 1.038 137 V CB -1.097 30.354 31.823 -0.619 0.000 0.646 137 V HN 0.505 nan 8.190 nan 0.000 0.447 138 A N 0.190 122.818 122.820 -0.321 0.000 1.908 138 A HA -0.323 3.996 4.320 -0.001 0.000 0.218 138 A C 2.075 179.571 177.584 -0.147 0.000 1.181 138 A CA 2.503 54.399 52.037 -0.235 0.000 0.627 138 A CB -0.909 18.103 19.000 0.020 0.000 0.818 138 A HN 0.666 nan 8.150 nan 0.000 0.445 139 N N -0.221 118.433 118.700 -0.076 0.000 2.188 139 N HA -0.027 4.712 4.740 -0.001 0.000 0.184 139 N C 1.704 177.208 175.510 -0.009 0.000 1.018 139 N CA 1.658 54.712 53.050 0.006 0.000 0.858 139 N CB -0.296 38.200 38.487 0.015 0.000 0.989 139 N HN 0.354 nan 8.380 nan 0.000 0.426 140 A N 0.459 123.209 122.820 -0.118 0.000 1.898 140 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 140 A C 2.200 179.685 177.584 -0.165 0.000 1.181 140 A CA 0.836 52.816 52.037 -0.094 0.000 0.620 140 A CB -0.793 18.137 19.000 -0.117 0.000 0.819 140 A HN 0.383 nan 8.150 nan 0.000 0.442 141 L N -0.965 119.987 121.223 -0.451 0.000 2.275 141 L HA -0.133 4.207 4.340 -0.001 0.000 0.215 141 L C 2.509 179.230 176.870 -0.248 0.000 1.119 141 L CA 0.850 55.319 54.840 -0.617 0.000 0.790 141 L CB -0.220 40.994 42.059 -1.409 0.000 0.919 141 L HN 0.450 nan 8.230 nan 0.000 0.443 142 A N -2.357 120.480 122.820 0.029 0.000 2.307 142 A HA -0.009 4.310 4.320 -0.001 0.000 0.218 142 A C 0.581 178.332 177.584 0.278 0.000 1.228 142 A CA -0.153 52.077 52.037 0.322 0.000 0.857 142 A CB -0.502 18.757 19.000 0.431 0.000 0.897 142 A HN 0.275 nan 8.150 nan 0.000 0.495 143 H N 1.219 120.348 119.070 0.099 0.000 2.481 143 H HA 0.271 4.827 4.556 -0.001 0.000 0.339 143 H C -0.152 175.193 175.328 0.028 0.000 1.131 143 H CA 0.359 56.474 56.048 0.112 0.000 1.301 143 H CB 0.617 30.428 29.762 0.082 0.000 1.476 143 H HN 0.112 nan 8.280 nan 0.000 0.529 144 K N 3.829 124.414 120.400 0.309 0.000 3.393 144 K HA -0.252 4.067 4.320 -0.001 0.000 0.272 144 K C -0.445 176.156 176.600 0.003 0.000 1.004 144 K CA 0.927 57.343 56.287 0.215 0.000 0.764 144 K CB -1.832 30.841 32.500 0.288 0.000 1.373 144 K HN 0.830 nan 8.250 nan 0.000 0.458 145 Y N -0.197 119.750 120.300 -0.589 0.000 3.052 145 Y HA 0.014 4.563 4.550 -0.001 0.000 0.176 145 Y C 1.199 176.945 175.900 -0.256 0.000 0.916 145 Y CA 0.325 58.152 58.100 -0.455 0.000 1.720 145 Y CB 0.281 38.451 38.460 -0.484 0.000 1.299 145 Y HN 0.475 nan 8.280 nan 0.000 0.428 146 H N 0.000 119.098 119.070 0.046 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 146 H CA 0.000 55.761 56.048 -0.479 0.000 1.023 146 H CB 0.000 29.623 29.762 -0.232 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496