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 3c3w_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVKVFLVDDH EVVRRGLVDL LGADPELDVV GEAGSVAEAM ARVPAARPDV DATA SEQUENCE AVLDVRLPDG NGIELCRDLL SRMPDLRCLI LTSYTSDEAM LDAILAGASG DATA SEQUENCE YVVKDIKGME LARAVKDVGA GRSLLDNRAA AALMAKLRGA AEKQDPLSGL DATA SEQUENCE TDQERTLLGL LSEGLTNKQI ADRMFLAEKT VKNYVSRLLA KLGMERRTQA DATA SEQUENCE AVFATELKRS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 V N 1.780 121.692 119.914 -0.004 0.000 2.357 2 V HA 0.442 4.562 4.120 -0.000 0.000 0.284 2 V C -0.554 175.543 176.094 0.005 0.000 1.018 2 V CA -0.603 61.696 62.300 -0.002 0.000 0.841 2 V CB 1.299 33.117 31.823 -0.008 0.000 0.991 2 V HN 0.644 nan 8.190 nan 0.000 0.437 3 K N 3.774 124.184 120.400 0.015 0.000 2.312 3 K HA 0.547 4.867 4.320 -0.000 0.000 0.287 3 K C -0.715 175.912 176.600 0.046 0.000 1.062 3 K CA -0.198 56.106 56.287 0.030 0.000 0.934 3 K CB 1.350 33.874 32.500 0.040 0.000 1.027 3 K HN 0.480 nan 8.250 nan 0.000 0.478 4 V N 4.516 124.456 119.914 0.043 0.000 2.495 4 V HA 0.376 4.496 4.120 -0.000 0.000 0.298 4 V C -0.848 175.303 176.094 0.095 0.000 1.031 4 V CA -0.890 61.445 62.300 0.058 0.000 0.871 4 V CB 1.009 32.840 31.823 0.014 0.000 0.988 4 V HN 0.583 nan 8.190 nan 0.000 0.432 5 F N 4.894 124.839 119.950 -0.007 0.000 2.436 5 F HA 0.672 5.199 4.527 -0.000 0.000 0.340 5 F C -0.328 175.471 175.800 -0.001 0.000 1.113 5 F CA -0.598 57.400 58.000 -0.004 0.000 1.022 5 F CB 1.284 40.283 39.000 -0.002 0.000 1.128 5 F HN 0.298 nan 8.300 nan 0.000 0.466 6 L N 6.630 127.750 121.223 -0.172 0.000 2.282 6 L HA 0.597 4.937 4.340 -0.000 0.000 0.288 6 L C -1.066 175.844 176.870 0.065 0.000 1.033 6 L CA -0.982 53.833 54.840 -0.043 0.000 0.807 6 L CB 1.458 43.441 42.059 -0.127 0.000 1.209 6 L HN 0.292 nan 8.230 nan 0.000 0.423 7 V N 2.269 122.269 119.914 0.144 0.000 2.409 7 V HA 0.537 4.657 4.120 -0.000 0.000 0.290 7 V C -0.699 175.444 176.094 0.082 0.000 1.017 7 V CA -0.483 61.907 62.300 0.151 0.000 0.841 7 V CB 1.727 33.660 31.823 0.184 0.000 1.003 7 V HN 0.778 nan 8.190 nan 0.000 0.426 8 D N 3.090 123.521 120.400 0.051 0.000 2.812 8 D HA 0.106 4.746 4.640 -0.000 0.000 0.210 8 D C -0.477 175.814 176.300 -0.016 0.000 1.260 8 D CA -0.271 53.747 54.000 0.029 0.000 0.817 8 D CB 2.618 43.451 40.800 0.056 0.000 1.694 8 D HN 0.645 nan 8.370 nan 0.000 0.530 9 D N 0.700 121.034 120.400 -0.110 0.000 2.349 9 D HA -0.049 4.590 4.640 -0.000 0.000 0.224 9 D C 0.010 176.185 176.300 -0.209 0.000 1.029 9 D CA 0.661 54.555 54.000 -0.177 0.000 0.879 9 D CB -0.060 40.605 40.800 -0.225 0.000 0.906 9 D HN 0.249 nan 8.370 nan 0.000 0.528 10 H N 1.105 120.228 119.070 0.090 0.000 2.556 10 H HA 0.127 4.683 4.556 -0.000 0.000 0.310 10 H C 1.127 176.479 175.328 0.041 0.000 1.057 10 H CA -0.364 55.756 56.048 0.119 0.000 1.264 10 H CB 1.714 31.617 29.762 0.236 0.000 1.404 10 H HN 0.186 nan 8.280 nan 0.000 0.462 11 E N 3.029 123.316 120.200 0.146 0.000 2.086 11 E HA -0.155 4.195 4.350 -0.000 0.000 0.200 11 E C 1.132 177.730 176.600 -0.003 0.000 1.012 11 E CA 1.443 57.876 56.400 0.055 0.000 0.812 11 E CB 0.287 30.016 29.700 0.049 0.000 0.743 11 E HN 0.367 nan 8.360 nan 0.000 0.453 12 V N 0.790 120.679 119.914 -0.042 0.000 2.453 12 V HA -0.248 3.872 4.120 -0.000 0.000 0.252 12 V C 2.479 178.414 176.094 -0.265 0.000 1.068 12 V CA 1.573 63.735 62.300 -0.230 0.000 1.070 12 V CB -0.201 31.299 31.823 -0.539 0.000 0.664 12 V HN 0.218 nan 8.190 nan 0.000 0.461 13 V N -0.806 119.002 119.914 -0.177 0.000 2.535 13 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 13 V C 2.495 178.555 176.094 -0.057 0.000 1.045 13 V CA 1.448 63.678 62.300 -0.117 0.000 1.058 13 V CB -0.613 31.224 31.823 0.022 0.000 0.689 13 V HN 0.432 nan 8.190 nan 0.000 0.461 14 R N -0.043 120.439 120.500 -0.031 0.000 2.081 14 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 14 R C 2.550 178.815 176.300 -0.060 0.000 1.131 14 R CA 1.408 57.484 56.100 -0.040 0.000 0.960 14 R CB -0.293 29.986 30.300 -0.034 0.000 0.856 14 R HN 0.440 nan 8.270 nan 0.000 0.436 15 R N -0.385 120.076 120.500 -0.065 0.000 2.075 15 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 15 R C 2.387 178.645 176.300 -0.071 0.000 1.126 15 R CA 1.315 57.375 56.100 -0.066 0.000 0.963 15 R CB -0.431 29.831 30.300 -0.064 0.000 0.858 15 R HN 0.321 nan 8.270 nan 0.000 0.435 16 G N 1.014 109.761 108.800 -0.088 0.000 2.418 16 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 16 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 16 G C 1.248 176.110 174.900 -0.063 0.000 1.158 16 G CA 0.285 45.335 45.100 -0.083 0.000 0.771 16 G HN 0.060 nan 8.290 nan 0.000 0.545 17 L N 0.568 121.756 121.223 -0.058 0.000 2.083 17 L HA 0.029 4.369 4.340 -0.000 0.000 0.209 17 L C 3.078 179.917 176.870 -0.052 0.000 1.083 17 L CA 0.771 55.583 54.840 -0.047 0.000 0.752 17 L CB -0.733 41.303 42.059 -0.039 0.000 0.899 17 L HN 0.103 nan 8.230 nan 0.000 0.433 18 V N -0.386 119.493 119.914 -0.058 0.000 2.343 18 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 18 V C 2.196 178.261 176.094 -0.049 0.000 1.051 18 V CA 1.683 63.947 62.300 -0.059 0.000 1.036 18 V CB -0.490 31.295 31.823 -0.064 0.000 0.654 18 V HN 0.396 nan 8.190 nan 0.000 0.451 19 D N -0.151 120.221 120.400 -0.047 0.000 2.104 19 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 19 D C 2.103 178.381 176.300 -0.037 0.000 0.994 19 D CA 1.237 55.212 54.000 -0.041 0.000 0.830 19 D CB -0.359 40.415 40.800 -0.042 0.000 0.959 19 D HN 0.313 nan 8.370 nan 0.000 0.452 20 L N 0.015 121.214 121.223 -0.039 0.000 1.970 20 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 20 L C 2.260 179.108 176.870 -0.036 0.000 1.071 20 L CA 1.154 55.972 54.840 -0.036 0.000 0.751 20 L CB -0.211 41.826 42.059 -0.038 0.000 0.889 20 L HN 0.050 nan 8.230 nan 0.000 0.432 21 L N -0.213 120.986 121.223 -0.039 0.000 2.275 21 L HA -0.086 4.254 4.340 -0.000 0.000 0.215 21 L C 2.513 179.363 176.870 -0.034 0.000 1.119 21 L CA 1.480 56.297 54.840 -0.038 0.000 0.790 21 L CB -1.077 40.957 42.059 -0.041 0.000 0.919 21 L HN 0.285 nan 8.230 nan 0.000 0.443 22 G N -1.024 107.756 108.800 -0.035 0.000 2.432 22 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 22 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 22 G C 1.655 176.539 174.900 -0.026 0.000 1.135 22 G CA 0.650 45.732 45.100 -0.031 0.000 0.767 22 G HN 0.467 nan 8.290 nan 0.000 0.550 23 A N -0.469 122.335 122.820 -0.026 0.000 2.168 23 A HA 0.112 4.432 4.320 -0.000 0.000 0.215 23 A C 1.033 178.604 177.584 -0.021 0.000 1.152 23 A CA 0.605 52.629 52.037 -0.022 0.000 0.716 23 A CB 0.019 19.006 19.000 -0.022 0.000 0.794 23 A HN 0.265 nan 8.150 nan 0.000 0.465 24 D N 0.024 120.409 120.400 -0.024 0.000 2.412 24 D HA 0.232 4.872 4.640 -0.000 0.000 0.224 24 D C -1.885 174.402 176.300 -0.020 0.000 1.093 24 D CA -1.753 52.234 54.000 -0.022 0.000 0.850 24 D CB 1.413 42.197 40.800 -0.026 0.000 1.046 24 D HN 0.093 nan 8.370 nan 0.000 0.507 25 P HA -0.099 nan 4.420 nan 0.000 0.234 25 P C 0.831 178.123 177.300 -0.014 0.000 1.167 25 P CA 0.603 63.694 63.100 -0.015 0.000 0.763 25 P CB 0.481 32.174 31.700 -0.013 0.000 0.835 26 E N -0.847 119.344 120.200 -0.016 0.000 2.385 26 E HA 0.021 4.371 4.350 -0.000 0.000 0.194 26 E C 0.316 176.906 176.600 -0.015 0.000 1.013 26 E CA 0.258 56.649 56.400 -0.015 0.000 0.866 26 E CB -0.114 29.576 29.700 -0.016 0.000 0.832 26 E HN 0.014 nan 8.360 nan 0.000 0.500 27 L N 1.150 122.362 121.223 -0.018 0.000 2.344 27 L HA 0.432 4.772 4.340 -0.000 0.000 0.272 27 L C -0.848 176.012 176.870 -0.017 0.000 1.035 27 L CA -0.542 54.287 54.840 -0.019 0.000 0.807 27 L CB 1.680 43.723 42.059 -0.026 0.000 1.237 27 L HN -0.016 nan 8.230 nan 0.000 0.442 28 D N 1.019 121.411 120.400 -0.014 0.000 2.386 28 D HA 0.219 4.859 4.640 -0.000 0.000 0.247 28 D C -1.151 175.139 176.300 -0.016 0.000 1.336 28 D CA -0.357 53.635 54.000 -0.014 0.000 0.976 28 D CB 1.266 42.063 40.800 -0.005 0.000 1.257 28 D HN 0.122 nan 8.370 nan 0.000 0.570 29 V N 4.360 124.254 119.914 -0.034 0.000 2.409 29 V HA 0.022 4.141 4.120 -0.000 0.000 0.270 29 V C 1.756 177.813 176.094 -0.061 0.000 1.019 29 V CA 0.191 62.456 62.300 -0.058 0.000 1.066 29 V CB 0.625 32.398 31.823 -0.083 0.000 1.021 29 V HN 0.563 nan 8.190 nan 0.000 0.476 30 V N 2.233 122.123 119.914 -0.039 0.000 3.647 30 V HA 0.743 4.862 4.120 -0.000 0.000 0.279 30 V C 0.774 176.841 176.094 -0.045 0.000 1.314 30 V CA 0.677 62.975 62.300 -0.004 0.000 1.125 30 V CB -0.303 31.562 31.823 0.070 0.000 0.907 30 V HN 0.974 nan 8.190 nan 0.000 0.434 31 G N 0.448 109.068 108.800 -0.300 0.000 2.325 31 G HA2 0.521 4.481 3.960 -0.000 0.000 0.297 31 G HA3 0.521 4.481 3.960 -0.000 0.000 0.297 31 G C -1.643 172.437 174.900 -1.367 0.000 1.448 31 G CA -0.165 44.554 45.100 -0.636 0.000 0.838 31 G HN 0.680 nan 8.290 nan 0.000 0.579 32 E N -1.112 118.466 120.200 -1.037 0.000 2.383 32 E HA 0.789 5.139 4.350 -0.000 0.000 0.275 32 E C -0.712 175.759 176.600 -0.216 0.000 0.918 32 E CA -1.054 54.902 56.400 -0.740 0.000 0.764 32 E CB 2.395 31.888 29.700 -0.346 0.000 1.252 32 E HN 1.644 nan 8.360 nan 0.000 0.449 33 A N 0.481 123.333 122.820 0.053 0.000 2.549 33 A HA 0.731 5.051 4.320 -0.000 0.000 0.297 33 A C -0.088 177.553 177.584 0.094 0.000 1.061 33 A CA -0.360 51.782 52.037 0.175 0.000 0.690 33 A CB 1.789 20.997 19.000 0.348 0.000 1.287 33 A HN 0.765 nan 8.150 nan 0.000 0.402 34 G N 0.129 108.964 108.800 0.059 0.000 3.774 34 G HA2 0.514 4.474 3.960 -0.000 0.000 0.287 34 G HA3 0.514 4.474 3.960 -0.000 0.000 0.287 34 G C 0.122 175.029 174.900 0.012 0.000 1.030 34 G CA 0.726 45.839 45.100 0.022 0.000 0.824 34 G HN 1.873 nan 8.290 nan 0.000 0.518 35 S N -2.322 113.397 115.700 0.032 0.000 2.627 35 S HA 0.241 4.711 4.470 -0.000 0.000 0.268 35 S C 0.567 175.184 174.600 0.028 0.000 1.130 35 S CA -0.026 58.186 58.200 0.019 0.000 0.819 35 S CB 1.063 64.272 63.200 0.014 0.000 1.100 35 S HN 0.068 nan 8.310 nan 0.000 0.465 36 V N 1.578 121.501 119.914 0.015 0.000 2.295 36 V HA -0.081 4.039 4.120 -0.000 0.000 0.246 36 V C 3.097 179.194 176.094 0.004 0.000 1.049 36 V CA 2.688 64.993 62.300 0.009 0.000 1.024 36 V CB -1.657 30.168 31.823 0.003 0.000 0.648 36 V HN 1.049 nan 8.190 nan 0.000 0.447 37 A N -0.126 122.698 122.820 0.006 0.000 1.883 37 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 37 A C 2.164 179.754 177.584 0.010 0.000 1.186 37 A CA 2.018 54.057 52.037 0.004 0.000 0.624 37 A CB -0.534 18.470 19.000 0.006 0.000 0.822 37 A HN 0.646 nan 8.150 nan 0.000 0.444 38 E N -0.202 120.014 120.200 0.028 0.000 2.058 38 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 38 E C 2.284 178.915 176.600 0.052 0.000 0.997 38 E CA 1.064 57.495 56.400 0.052 0.000 0.801 38 E CB -0.344 29.402 29.700 0.076 0.000 0.746 38 E HN 0.616 nan 8.360 nan 0.000 0.450 39 A N 1.079 123.923 122.820 0.040 0.000 1.972 39 A HA -0.153 4.166 4.320 -0.000 0.000 0.219 39 A C 2.110 179.613 177.584 -0.135 0.000 1.169 39 A CA 1.146 53.155 52.037 -0.047 0.000 0.635 39 A CB -0.229 18.763 19.000 -0.013 0.000 0.810 39 A HN 0.109 nan 8.150 nan 0.000 0.446 40 M N -0.627 118.931 119.600 -0.069 0.000 2.254 40 M HA 0.014 4.494 4.480 -0.000 0.000 0.265 40 M C 2.376 178.634 176.300 -0.070 0.000 1.066 40 M CA 1.358 56.614 55.300 -0.072 0.000 1.123 40 M CB -1.379 31.197 32.600 -0.041 0.000 1.388 40 M HN 0.481 nan 8.290 nan 0.000 0.425 41 A N 0.047 122.840 122.820 -0.045 0.000 1.903 41 A HA -0.066 4.254 4.320 -0.000 0.000 0.213 41 A C 2.329 179.890 177.584 -0.039 0.000 1.185 41 A CA 0.970 52.990 52.037 -0.029 0.000 0.628 41 A CB -0.295 18.704 19.000 -0.002 0.000 0.830 41 A HN 0.437 nan 8.150 nan 0.000 0.446 42 R N -0.810 119.663 120.500 -0.046 0.000 2.100 42 R HA 0.064 4.404 4.340 -0.000 0.000 0.220 42 R C 1.931 178.090 176.300 -0.235 0.000 1.091 42 R CA 1.043 57.129 56.100 -0.022 0.000 0.986 42 R CB -0.377 30.054 30.300 0.218 0.000 0.888 42 R HN 0.323 nan 8.270 nan 0.000 0.444 43 V N 1.741 121.333 119.914 -0.537 0.000 2.307 43 V HA -0.121 3.999 4.120 -0.000 0.000 0.245 43 V C -1.014 174.909 176.094 -0.285 0.000 1.045 43 V CA 1.722 63.607 62.300 -0.691 0.000 1.024 43 V CB -0.906 30.490 31.823 -0.711 0.000 0.651 43 V HN 0.196 nan 8.190 nan 0.000 0.449 44 P HA -0.033 nan 4.420 nan 0.000 0.226 44 P C 1.392 178.655 177.300 -0.061 0.000 1.153 44 P CA 1.438 64.478 63.100 -0.100 0.000 0.777 44 P CB -0.033 31.620 31.700 -0.078 0.000 0.794 45 A N 0.099 122.886 122.820 -0.054 0.000 1.898 45 A HA 0.116 4.436 4.320 -0.000 0.000 0.214 45 A C 2.208 179.800 177.584 0.013 0.000 1.183 45 A CA 1.530 53.560 52.037 -0.010 0.000 0.622 45 A CB -1.304 17.701 19.000 0.010 0.000 0.824 45 A HN 0.183 nan 8.150 nan 0.000 0.444 46 A N -0.903 121.933 122.820 0.027 0.000 2.072 46 A HA 0.144 4.464 4.320 -0.000 0.000 0.216 46 A C 0.925 178.539 177.584 0.050 0.000 1.156 46 A CA 0.291 52.379 52.037 0.085 0.000 0.701 46 A CB -0.200 18.946 19.000 0.244 0.000 0.816 46 A HN 0.411 nan 8.150 nan 0.000 0.458 47 R N -0.966 119.534 120.500 -0.000 0.000 3.092 47 R HA -0.133 4.207 4.340 -0.000 0.000 0.245 47 R C -2.503 173.810 176.300 0.021 0.000 0.881 47 R CA 0.906 57.002 56.100 -0.006 0.000 0.614 47 R CB -2.445 27.854 30.300 -0.001 0.000 1.128 47 R HN 0.503 nan 8.270 nan 0.000 0.483 48 P HA 0.112 nan 4.420 nan 0.000 0.274 48 P C 0.310 177.629 177.300 0.031 0.000 1.256 48 P CA -0.326 62.812 63.100 0.064 0.000 0.795 48 P CB 0.721 32.497 31.700 0.127 0.000 1.038 49 D N -0.861 119.559 120.400 0.032 0.000 2.162 49 D HA 0.007 4.647 4.640 -0.000 0.000 0.203 49 D C 0.448 176.759 176.300 0.019 0.000 0.967 49 D CA 1.155 55.165 54.000 0.017 0.000 0.840 49 D CB 0.297 41.104 40.800 0.012 0.000 0.972 49 D HN 0.107 nan 8.370 nan 0.000 0.482 50 V N -0.227 119.709 119.914 0.036 0.000 2.760 50 V HA 0.658 4.778 4.120 -0.000 0.000 0.309 50 V C -1.730 174.409 176.094 0.076 0.000 1.077 50 V CA -0.854 61.469 62.300 0.039 0.000 0.910 50 V CB 1.913 33.748 31.823 0.019 0.000 1.008 50 V HN 0.053 nan 8.190 nan 0.000 0.424 51 A N 5.881 128.744 122.820 0.071 0.000 2.288 51 A HA 0.817 5.137 4.320 -0.000 0.000 0.320 51 A C -0.836 176.806 177.584 0.098 0.000 1.217 51 A CA -0.495 51.608 52.037 0.110 0.000 0.840 51 A CB 1.396 20.436 19.000 0.067 0.000 1.179 51 A HN 1.121 nan 8.150 nan 0.000 0.504 52 V N 3.995 123.978 119.914 0.114 0.000 2.398 52 V HA 0.555 4.675 4.120 -0.000 0.000 0.286 52 V C -0.308 175.847 176.094 0.102 0.000 1.026 52 V CA -0.251 62.102 62.300 0.089 0.000 0.868 52 V CB 1.130 32.985 31.823 0.052 0.000 0.982 52 V HN 0.816 nan 8.190 nan 0.000 0.443 53 L N 3.693 124.976 121.223 0.100 0.000 2.445 53 L HA 0.606 4.946 4.340 -0.000 0.000 0.262 53 L C -1.115 175.811 176.870 0.092 0.000 0.974 53 L CA -0.405 54.493 54.840 0.095 0.000 0.822 53 L CB 2.501 44.613 42.059 0.088 0.000 1.339 53 L HN 0.601 nan 8.230 nan 0.000 0.409 54 D N 1.750 122.199 120.400 0.082 0.000 2.175 54 D HA 0.234 4.873 4.640 -0.000 0.000 0.248 54 D C 0.621 176.960 176.300 0.064 0.000 1.047 54 D CA -0.323 53.725 54.000 0.080 0.000 0.883 54 D CB 2.408 43.257 40.800 0.081 0.000 1.180 54 D HN 0.236 nan 8.370 nan 0.000 0.438 55 V N 3.163 123.114 119.914 0.061 0.000 2.667 55 V HA -0.034 4.085 4.120 -0.000 0.000 0.252 55 V C 1.509 177.626 176.094 0.038 0.000 1.065 55 V CA 0.970 63.299 62.300 0.048 0.000 1.083 55 V CB -0.416 31.434 31.823 0.045 0.000 0.692 55 V HN 0.453 nan 8.190 nan 0.000 0.468 56 R N 0.857 121.381 120.500 0.041 0.000 2.202 56 R HA 0.528 4.868 4.340 -0.000 0.000 0.334 56 R C -1.169 175.132 176.300 0.001 0.000 1.036 56 R CA -0.084 56.032 56.100 0.026 0.000 0.878 56 R CB 0.422 30.746 30.300 0.039 0.000 1.067 56 R HN 0.321 nan 8.270 nan 0.000 0.457 57 L N 5.454 126.675 121.223 -0.004 0.000 2.350 57 L HA 0.461 4.801 4.340 -0.000 0.000 0.260 57 L C -1.719 175.140 176.870 -0.018 0.000 1.015 57 L CA -2.163 52.667 54.840 -0.016 0.000 0.821 57 L CB 2.611 44.670 42.059 -0.000 0.000 1.370 57 L HN 0.456 nan 8.230 nan 0.000 0.416 58 P HA -0.039 nan 4.420 nan 0.000 0.229 58 P C -0.147 177.148 177.300 -0.008 0.000 1.160 58 P CA 0.759 63.848 63.100 -0.018 0.000 0.777 58 P CB 0.135 31.823 31.700 -0.020 0.000 0.814 59 D N -1.930 118.467 120.400 -0.005 0.000 2.740 59 D HA 0.375 5.015 4.640 -0.000 0.000 0.301 59 D C 0.748 177.048 176.300 -0.001 0.000 1.408 59 D CA -0.493 53.505 54.000 -0.002 0.000 0.808 59 D CB 0.297 41.097 40.800 -0.001 0.000 1.128 59 D HN 0.151 nan 8.370 nan 0.000 0.465 60 G N 0.531 109.331 108.800 0.000 0.000 2.470 60 G HA2 0.243 4.203 3.960 -0.000 0.000 0.145 60 G HA3 0.243 4.203 3.960 -0.000 0.000 0.145 60 G C -1.581 173.322 174.900 0.006 0.000 1.223 60 G CA -0.142 44.960 45.100 0.003 0.000 1.058 60 G HN 0.624 nan 8.290 nan 0.000 0.469 61 N N -1.839 116.866 118.700 0.009 0.000 2.927 61 N HA 0.545 5.285 4.740 -0.000 0.000 0.248 61 N C 0.983 176.504 175.510 0.018 0.000 1.443 61 N CA 0.539 53.598 53.050 0.014 0.000 0.870 61 N CB 0.920 39.417 38.487 0.017 0.000 1.444 61 N HN 1.179 nan 8.380 nan 0.000 0.519 62 G N -0.355 108.460 108.800 0.025 0.000 2.443 62 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.219 62 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.219 62 G C 0.821 175.738 174.900 0.028 0.000 1.131 62 G CA 0.731 45.849 45.100 0.030 0.000 0.775 62 G HN 0.525 nan 8.290 nan 0.000 0.547 63 I N 1.082 121.667 120.570 0.026 0.000 2.163 63 I HA -0.109 4.060 4.170 -0.000 0.000 0.240 63 I C 2.471 178.598 176.117 0.017 0.000 1.081 63 I CA 1.159 62.473 61.300 0.023 0.000 1.353 63 I CB -1.264 36.749 38.000 0.023 0.000 1.054 63 I HN 0.341 nan 8.210 nan 0.000 0.407 64 E N 1.236 121.444 120.200 0.014 0.000 2.049 64 E HA -0.291 4.059 4.350 -0.000 0.000 0.198 64 E C 2.337 178.940 176.600 0.005 0.000 1.007 64 E CA 1.785 58.190 56.400 0.008 0.000 0.809 64 E CB -0.173 29.531 29.700 0.007 0.000 0.749 64 E HN 0.279 nan 8.360 nan 0.000 0.450 65 L N 1.207 122.434 121.223 0.006 0.000 2.012 65 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 65 L C 2.703 179.571 176.870 -0.004 0.000 1.073 65 L CA 2.201 57.041 54.840 -0.000 0.000 0.748 65 L CB -1.049 41.013 42.059 0.006 0.000 0.891 65 L HN 0.445 nan 8.230 nan 0.000 0.431 66 C N 0.006 119.310 119.300 0.007 0.000 2.413 66 C HA -0.197 4.263 4.460 -0.000 0.000 0.276 66 C C 3.066 178.056 174.990 0.002 0.000 1.236 66 C CA 1.345 60.367 59.018 0.007 0.000 1.735 66 C CB -0.945 26.807 27.740 0.020 0.000 2.031 66 C HN 0.707 nan 8.230 nan 0.000 0.474 67 R N 0.209 120.712 120.500 0.004 0.000 2.091 67 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 67 R C 1.733 178.030 176.300 -0.005 0.000 1.136 67 R CA 2.474 58.575 56.100 0.002 0.000 0.959 67 R CB -0.487 29.816 30.300 0.005 0.000 0.856 67 R HN 0.557 nan 8.270 nan 0.000 0.437 68 D N 0.308 120.703 120.400 -0.008 0.000 2.149 68 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 68 D C 1.935 178.221 176.300 -0.023 0.000 0.972 68 D CA 0.881 54.873 54.000 -0.014 0.000 0.835 68 D CB -0.056 40.735 40.800 -0.015 0.000 0.966 68 D HN 0.262 nan 8.370 nan 0.000 0.476 69 L N 0.050 121.255 121.223 -0.029 0.000 2.109 69 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 69 L C 2.318 179.168 176.870 -0.033 0.000 1.086 69 L CA 0.516 55.330 54.840 -0.043 0.000 0.760 69 L CB -0.141 41.884 42.059 -0.056 0.000 0.910 69 L HN 0.033 nan 8.230 nan 0.000 0.437 70 L N -0.671 120.540 121.223 -0.021 0.000 2.217 70 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 70 L C 2.740 179.603 176.870 -0.013 0.000 1.107 70 L CA 1.208 56.039 54.840 -0.014 0.000 0.783 70 L CB -0.326 41.730 42.059 -0.005 0.000 0.919 70 L HN 0.367 nan 8.230 nan 0.000 0.442 71 S N -0.675 115.017 115.700 -0.013 0.000 2.436 71 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 71 S C 2.032 176.624 174.600 -0.014 0.000 1.014 71 S CA 0.311 58.505 58.200 -0.011 0.000 0.950 71 S CB -0.080 63.115 63.200 -0.009 0.000 0.784 71 S HN 0.356 nan 8.310 nan 0.000 0.504 72 R N 0.018 120.506 120.500 -0.020 0.000 2.140 72 R HA 0.376 4.716 4.340 -0.000 0.000 0.213 72 R C 0.226 176.511 176.300 -0.025 0.000 1.059 72 R CA 0.733 56.819 56.100 -0.023 0.000 1.000 72 R CB 0.016 30.298 30.300 -0.031 0.000 0.910 72 R HN 0.410 nan 8.270 nan 0.000 0.455 73 M N 0.530 120.114 119.600 -0.027 0.000 1.986 73 M HA 0.256 4.736 4.480 -0.000 0.000 0.247 73 M C -2.200 174.088 176.300 -0.020 0.000 0.851 73 M CA -1.729 53.555 55.300 -0.026 0.000 0.785 73 M CB 2.324 34.901 32.600 -0.038 0.000 1.554 73 M HN -0.204 nan 8.290 nan 0.000 0.361 74 P HA -0.094 nan 4.420 nan 0.000 0.220 74 P C 0.301 177.596 177.300 -0.008 0.000 1.148 74 P CA 1.230 64.324 63.100 -0.009 0.000 0.803 74 P CB 0.254 31.949 31.700 -0.007 0.000 0.782 75 D N -1.258 119.136 120.400 -0.009 0.000 2.339 75 D HA 0.057 4.696 4.640 -0.000 0.000 0.217 75 D C 0.604 176.899 176.300 -0.008 0.000 1.050 75 D CA -0.120 53.875 54.000 -0.007 0.000 0.856 75 D CB -0.312 40.484 40.800 -0.007 0.000 0.922 75 D HN 0.104 nan 8.370 nan 0.000 0.518 76 L N 1.565 122.782 121.223 -0.011 0.000 2.490 76 L HA 0.079 4.418 4.340 -0.000 0.000 0.274 76 L C 0.188 177.056 176.870 -0.004 0.000 1.201 76 L CA 0.138 54.972 54.840 -0.010 0.000 0.869 76 L CB 0.347 42.394 42.059 -0.020 0.000 1.123 76 L HN -0.208 nan 8.230 nan 0.000 0.484 77 R N 4.332 124.832 120.500 0.001 0.000 2.265 77 R HA 0.443 4.783 4.340 -0.000 0.000 0.319 77 R C -1.075 175.235 176.300 0.017 0.000 1.006 77 R CA -0.581 55.521 56.100 0.004 0.000 0.880 77 R CB 0.689 30.989 30.300 -0.001 0.000 1.077 77 R HN 0.614 nan 8.270 nan 0.000 0.454 78 C N 5.032 124.346 119.300 0.023 0.000 2.301 78 C HA 0.457 4.917 4.460 -0.000 0.000 0.323 78 C C -0.177 174.855 174.990 0.069 0.000 1.265 78 C CA -0.844 58.199 59.018 0.042 0.000 1.503 78 C CB 0.113 27.875 27.740 0.035 0.000 2.195 78 C HN 0.655 nan 8.230 nan 0.000 0.477 79 L N 5.124 126.406 121.223 0.098 0.000 2.316 79 L HA 0.495 4.835 4.340 -0.000 0.000 0.280 79 L C -0.257 176.725 176.870 0.186 0.000 1.006 79 L CA -0.435 54.513 54.840 0.179 0.000 0.836 79 L CB 0.840 42.990 42.059 0.152 0.000 1.221 79 L HN 0.504 nan 8.230 nan 0.000 0.418 80 I N 3.868 124.553 120.570 0.191 0.000 2.471 80 I HA 0.009 4.179 4.170 -0.000 0.000 0.286 80 I C 1.421 177.662 176.117 0.207 0.000 1.079 80 I CA -0.013 61.376 61.300 0.149 0.000 1.398 80 I CB 1.546 39.603 38.000 0.094 0.000 1.403 80 I HN 0.724 nan 8.210 nan 0.000 0.530 81 L N 4.596 125.921 121.223 0.170 0.000 2.043 81 L HA -0.237 4.102 4.340 -0.000 0.000 0.212 81 L C 2.259 179.243 176.870 0.189 0.000 1.075 81 L CA 1.884 56.834 54.840 0.183 0.000 0.752 81 L CB -0.458 41.677 42.059 0.128 0.000 0.891 81 L HN 0.801 nan 8.230 nan 0.000 0.432 82 T N -5.670 108.958 114.554 0.123 0.000 3.129 82 T HA 0.039 4.388 4.350 -0.000 0.000 0.251 82 T C 1.606 176.321 174.700 0.024 0.000 1.117 82 T CA 0.432 62.581 62.100 0.081 0.000 1.034 82 T CB 0.218 69.126 68.868 0.065 0.000 0.968 82 T HN 0.055 nan 8.240 nan 0.000 0.526 83 S N 0.413 116.100 115.700 -0.021 0.000 2.562 83 S HA 0.239 4.709 4.470 -0.000 0.000 0.221 83 S C -0.489 173.800 174.600 -0.518 0.000 0.975 83 S CA -0.097 57.956 58.200 -0.244 0.000 0.918 83 S CB -0.205 62.809 63.200 -0.310 0.000 0.772 83 S HN 0.647 nan 8.310 nan 0.000 0.531 84 Y N 0.321 120.662 120.300 0.067 0.000 2.429 84 Y HA 0.271 4.821 4.550 -0.000 0.000 0.342 84 Y C 1.618 177.545 175.900 0.045 0.000 1.004 84 Y CA -1.019 57.115 58.100 0.057 0.000 1.075 84 Y CB 1.018 39.505 38.460 0.045 0.000 1.214 84 Y HN 0.000 nan 8.280 nan 0.000 0.455 85 T N -2.605 112.047 114.554 0.163 0.000 3.035 85 T HA 0.095 4.445 4.350 -0.000 0.000 0.268 85 T C 0.390 175.153 174.700 0.105 0.000 1.109 85 T CA 0.841 63.003 62.100 0.104 0.000 1.119 85 T CB -0.250 68.664 68.868 0.077 0.000 0.900 85 T HN 0.555 nan 8.240 nan 0.000 0.503 86 S N -0.865 114.915 115.700 0.134 0.000 2.588 86 S HA 0.418 4.888 4.470 -0.000 0.000 0.269 86 S C -0.563 174.082 174.600 0.075 0.000 1.157 86 S CA -0.766 57.486 58.200 0.087 0.000 0.824 86 S CB 1.452 64.687 63.200 0.057 0.000 1.126 86 S HN -0.086 nan 8.310 nan 0.000 0.464 87 D N 0.959 121.380 120.400 0.034 0.000 2.218 87 D HA -0.002 4.638 4.640 -0.000 0.000 0.204 87 D C 1.436 177.711 176.300 -0.041 0.000 0.976 87 D CA 1.359 55.355 54.000 -0.007 0.000 0.853 87 D CB -0.092 40.703 40.800 -0.010 0.000 0.939 87 D HN 0.671 nan 8.370 nan 0.000 0.481 88 E N 0.751 120.939 120.200 -0.019 0.000 2.047 88 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 88 E C 2.082 178.657 176.600 -0.042 0.000 0.987 88 E CA 1.189 57.574 56.400 -0.026 0.000 0.799 88 E CB -0.303 29.393 29.700 -0.005 0.000 0.752 88 E HN 0.215 nan 8.360 nan 0.000 0.449 89 A N 0.715 123.529 122.820 -0.009 0.000 1.902 89 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 89 A C 2.196 179.659 177.584 -0.202 0.000 1.181 89 A CA 1.679 53.720 52.037 0.006 0.000 0.623 89 A CB -0.565 18.532 19.000 0.162 0.000 0.818 89 A HN 0.299 nan 8.150 nan 0.000 0.443 90 M N -1.096 118.280 119.600 -0.374 0.000 2.080 90 M HA -0.169 4.311 4.480 -0.000 0.000 0.260 90 M C 1.828 177.858 176.300 -0.450 0.000 1.068 90 M CA 1.737 56.547 55.300 -0.816 0.000 1.109 90 M CB -0.212 32.088 32.600 -0.500 0.000 1.342 90 M HN 0.342 nan 8.290 nan 0.000 0.405 91 L N 0.763 121.845 121.223 -0.234 0.000 2.046 91 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 91 L C 1.997 178.792 176.870 -0.125 0.000 1.077 91 L CA 1.761 56.513 54.840 -0.147 0.000 0.747 91 L CB -1.123 40.882 42.059 -0.091 0.000 0.896 91 L HN 0.311 nan 8.230 nan 0.000 0.432 92 D N -0.430 119.902 120.400 -0.114 0.000 2.104 92 D HA -0.193 4.446 4.640 -0.000 0.000 0.194 92 D C 2.228 178.477 176.300 -0.084 0.000 0.994 92 D CA 1.564 55.520 54.000 -0.074 0.000 0.830 92 D CB -0.197 40.579 40.800 -0.039 0.000 0.959 92 D HN 0.336 nan 8.370 nan 0.000 0.452 93 A N 1.035 123.770 122.820 -0.141 0.000 1.883 93 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 93 A C 2.436 179.958 177.584 -0.103 0.000 1.186 93 A CA 1.131 53.098 52.037 -0.116 0.000 0.624 93 A CB -0.847 18.037 19.000 -0.192 0.000 0.822 93 A HN 0.199 nan 8.150 nan 0.000 0.444 94 I N -0.295 120.192 120.570 -0.139 0.000 2.091 94 I HA -0.327 3.843 4.170 -0.000 0.000 0.239 94 I C 2.443 178.525 176.117 -0.057 0.000 1.061 94 I CA 1.633 62.880 61.300 -0.088 0.000 1.317 94 I CB -0.489 37.458 38.000 -0.089 0.000 1.031 94 I HN 0.312 nan 8.210 nan 0.000 0.401 95 L N 0.445 121.634 121.223 -0.057 0.000 2.127 95 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 95 L C 2.637 179.490 176.870 -0.029 0.000 1.089 95 L CA 1.259 56.076 54.840 -0.038 0.000 0.757 95 L CB -0.659 41.379 42.059 -0.036 0.000 0.899 95 L HN 0.292 nan 8.230 nan 0.000 0.434 96 A N -0.565 122.236 122.820 -0.032 0.000 2.167 96 A HA 0.190 4.510 4.320 -0.000 0.000 0.214 96 A C 1.770 179.341 177.584 -0.020 0.000 1.151 96 A CA 0.876 52.901 52.037 -0.021 0.000 0.735 96 A CB -0.432 18.559 19.000 -0.015 0.000 0.802 96 A HN 0.545 nan 8.150 nan 0.000 0.467 97 G N -1.870 106.915 108.800 -0.026 0.000 2.136 97 G HA2 0.098 4.058 3.960 -0.000 0.000 0.242 97 G HA3 0.098 4.058 3.960 -0.000 0.000 0.242 97 G C 0.399 175.282 174.900 -0.028 0.000 0.989 97 G CA 0.309 45.395 45.100 -0.023 0.000 0.682 97 G HN 1.590 nan 8.290 nan 0.000 0.522 98 A N -0.049 122.751 122.820 -0.034 0.000 2.498 98 A HA 0.681 5.001 4.320 -0.000 0.000 0.239 98 A C 1.518 179.074 177.584 -0.047 0.000 1.068 98 A CA 1.255 53.263 52.037 -0.048 0.000 0.766 98 A CB 0.480 19.455 19.000 -0.041 0.000 1.003 98 A HN 0.894 nan 8.150 nan 0.000 0.497 99 S N 0.686 116.345 115.700 -0.067 0.000 2.458 99 S HA 0.395 4.865 4.470 -0.000 0.000 0.223 99 S C 0.964 175.535 174.600 -0.048 0.000 1.019 99 S CA 1.013 59.184 58.200 -0.048 0.000 0.937 99 S CB -0.313 62.861 63.200 -0.043 0.000 0.788 99 S HN 2.277 nan 8.310 nan 0.000 0.511 100 G N 0.108 108.840 108.800 -0.113 0.000 2.907 100 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.686 100 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.686 100 G C -0.164 174.650 174.900 -0.143 0.000 1.115 100 G CA -0.629 44.409 45.100 -0.104 0.000 0.760 100 G HN 0.180 nan 8.290 nan 0.000 0.620 101 Y N 1.211 121.521 120.300 0.018 0.000 2.274 101 Y HA -0.021 4.529 4.550 0.000 0.000 0.290 101 Y C 3.031 178.931 175.900 0.001 0.000 1.145 101 Y CA 1.645 59.744 58.100 -0.002 0.000 1.203 101 Y CB -0.503 37.939 38.460 -0.029 0.000 0.984 101 Y HN 0.671 nan 8.280 nan 0.000 0.533 102 V N -0.691 119.308 119.914 0.141 0.000 2.469 102 V HA -0.228 3.891 4.120 -0.000 0.000 0.251 102 V C 2.000 178.130 176.094 0.061 0.000 1.064 102 V CA 1.627 63.980 62.300 0.088 0.000 1.066 102 V CB -0.581 31.283 31.823 0.068 0.000 0.667 102 V HN 0.283 nan 8.190 nan 0.000 0.461 103 V N 0.083 120.025 119.914 0.047 0.000 2.261 103 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 103 V C 2.474 178.589 176.094 0.034 0.000 1.047 103 V CA 2.674 64.991 62.300 0.029 0.000 1.015 103 V CB -0.839 30.991 31.823 0.013 0.000 0.642 103 V HN 0.579 nan 8.190 nan 0.000 0.446 104 K N -0.272 120.157 120.400 0.047 0.000 2.063 104 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 104 K C 1.892 178.522 176.600 0.049 0.000 1.048 104 K CA 1.929 58.247 56.287 0.051 0.000 0.928 104 K CB -0.258 32.288 32.500 0.078 0.000 0.713 104 K HN 0.478 nan 8.250 nan 0.000 0.442 105 D N 0.809 121.245 120.400 0.060 0.000 2.104 105 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 105 D C 1.878 178.195 176.300 0.029 0.000 0.994 105 D CA 0.973 54.999 54.000 0.043 0.000 0.830 105 D CB -0.121 40.707 40.800 0.047 0.000 0.959 105 D HN 0.176 nan 8.370 nan 0.000 0.452 106 I N 1.148 121.736 120.570 0.029 0.000 2.179 106 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 106 I C 2.119 178.245 176.117 0.016 0.000 1.088 106 I CA 1.171 62.483 61.300 0.020 0.000 1.357 106 I CB -0.799 37.212 38.000 0.018 0.000 1.051 106 I HN 0.054 nan 8.210 nan 0.000 0.409 107 K N 0.557 120.968 120.400 0.017 0.000 2.057 107 K HA -0.101 4.218 4.320 -0.000 0.000 0.207 107 K C 2.203 178.811 176.600 0.013 0.000 1.049 107 K CA 1.367 57.663 56.287 0.014 0.000 0.931 107 K CB -0.561 31.948 32.500 0.014 0.000 0.714 107 K HN 0.416 nan 8.250 nan 0.000 0.440 108 G N 1.851 110.661 108.800 0.016 0.000 2.446 108 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 108 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 108 G C 1.469 176.375 174.900 0.010 0.000 1.168 108 G CA 1.000 46.108 45.100 0.014 0.000 0.771 108 G HN 0.230 nan 8.290 nan 0.000 0.551 109 M N 0.251 119.858 119.600 0.011 0.000 2.159 109 M HA -0.049 4.431 4.480 -0.000 0.000 0.263 109 M C 2.427 178.732 176.300 0.008 0.000 1.063 109 M CA 1.854 57.159 55.300 0.009 0.000 1.110 109 M CB -0.143 32.464 32.600 0.011 0.000 1.374 109 M HN 0.333 nan 8.290 nan 0.000 0.411 110 E N 0.150 120.355 120.200 0.008 0.000 2.150 110 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 110 E C 1.885 178.488 176.600 0.006 0.000 0.985 110 E CA 0.927 57.331 56.400 0.007 0.000 0.814 110 E CB -0.089 29.614 29.700 0.006 0.000 0.752 110 E HN 0.356 nan 8.360 nan 0.000 0.466 111 L N 0.768 121.995 121.223 0.006 0.000 2.046 111 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 111 L C 2.283 179.156 176.870 0.005 0.000 1.077 111 L CA 1.877 56.720 54.840 0.005 0.000 0.747 111 L CB -1.009 41.053 42.059 0.006 0.000 0.896 111 L HN 0.087 nan 8.230 nan 0.000 0.432 112 A N -1.270 121.553 122.820 0.005 0.000 1.929 112 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 112 A C 2.343 179.930 177.584 0.005 0.000 1.176 112 A CA 0.837 52.877 52.037 0.004 0.000 0.628 112 A CB -0.305 18.698 19.000 0.004 0.000 0.816 112 A HN 0.237 nan 8.150 nan 0.000 0.444 113 R N -0.067 120.437 120.500 0.006 0.000 2.105 113 R HA -0.103 4.237 4.340 -0.000 0.000 0.239 113 R C 2.354 178.657 176.300 0.005 0.000 1.135 113 R CA 1.422 57.526 56.100 0.006 0.000 0.967 113 R CB -1.167 29.137 30.300 0.007 0.000 0.861 113 R HN 0.531 nan 8.270 nan 0.000 0.442 114 A N 0.625 123.448 122.820 0.005 0.000 1.933 114 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 114 A C 2.489 180.076 177.584 0.004 0.000 1.175 114 A CA 1.440 53.480 52.037 0.004 0.000 0.628 114 A CB -0.527 18.475 19.000 0.004 0.000 0.814 114 A HN 0.099 nan 8.150 nan 0.000 0.444 115 V N 0.134 120.050 119.914 0.004 0.000 2.332 115 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 115 V C 2.478 178.574 176.094 0.004 0.000 1.055 115 V CA 2.486 64.788 62.300 0.003 0.000 1.038 115 V CB -0.684 31.141 31.823 0.003 0.000 0.651 115 V HN 0.564 nan 8.190 nan 0.000 0.450 116 K N -0.343 120.059 120.400 0.005 0.000 2.025 116 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 116 K C 1.986 178.589 176.600 0.005 0.000 1.049 116 K CA 1.674 57.964 56.287 0.005 0.000 0.933 116 K CB -0.339 32.165 32.500 0.007 0.000 0.714 116 K HN 0.431 nan 8.250 nan 0.000 0.438 117 D N 0.521 120.925 120.400 0.005 0.000 2.104 117 D HA -0.146 4.493 4.640 -0.000 0.000 0.194 117 D C 1.994 178.296 176.300 0.004 0.000 0.994 117 D CA 1.068 55.071 54.000 0.005 0.000 0.830 117 D CB -0.319 40.484 40.800 0.005 0.000 0.959 117 D HN -0.066 nan 8.370 nan 0.000 0.452 118 V N 1.025 120.941 119.914 0.004 0.000 2.358 118 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 118 V C 2.583 178.678 176.094 0.003 0.000 1.047 118 V CA 1.973 64.274 62.300 0.003 0.000 1.035 118 V CB -1.058 30.767 31.823 0.003 0.000 0.658 118 V HN 0.241 nan 8.190 nan 0.000 0.452 119 G N -0.125 108.677 108.800 0.003 0.000 2.513 119 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.219 119 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.219 119 G C 1.687 176.589 174.900 0.003 0.000 1.160 119 G CA 1.265 46.367 45.100 0.003 0.000 0.767 119 G HN 0.641 nan 8.290 nan 0.000 0.571 120 A N 0.062 122.885 122.820 0.004 0.000 2.016 120 A HA 0.363 4.683 4.320 -0.000 0.000 0.217 120 A C 2.390 179.976 177.584 0.004 0.000 1.162 120 A CA 1.669 53.709 52.037 0.005 0.000 0.662 120 A CB -0.260 18.744 19.000 0.006 0.000 0.812 120 A HN 0.615 nan 8.150 nan 0.000 0.450 121 G N -0.309 108.494 108.800 0.004 0.000 3.337 121 G HA2 0.153 4.113 3.960 -0.000 0.000 0.246 121 G HA3 0.153 4.113 3.960 -0.000 0.000 0.246 121 G C 1.251 176.152 174.900 0.003 0.000 1.131 121 G CA 0.360 45.462 45.100 0.003 0.000 0.773 121 G HN 0.653 nan 8.290 nan 0.000 0.544 122 R N 0.452 120.953 120.500 0.003 0.000 2.189 122 R HA -0.012 4.328 4.340 -0.000 0.000 0.218 122 R C 1.915 178.216 176.300 0.002 0.000 1.074 122 R CA 1.396 57.497 56.100 0.002 0.000 0.991 122 R CB -0.466 29.835 30.300 0.002 0.000 0.883 122 R HN 0.255 nan 8.270 nan 0.000 0.457 123 S N 0.380 116.082 115.700 0.002 0.000 2.727 123 S HA 0.066 4.535 4.470 -0.000 0.000 0.226 123 S C 1.564 176.165 174.600 0.002 0.000 0.963 123 S CA 0.175 58.376 58.200 0.002 0.000 0.950 123 S CB -0.174 63.027 63.200 0.002 0.000 0.779 123 S HN 0.363 nan 8.310 nan 0.000 0.532 124 L N 0.019 121.243 121.223 0.002 0.000 2.316 124 L HA 0.381 4.720 4.340 -0.000 0.000 0.207 124 L C 0.953 177.824 176.870 0.001 0.000 1.070 124 L CA 0.236 55.077 54.840 0.002 0.000 0.820 124 L CB -0.078 41.982 42.059 0.002 0.000 0.992 124 L HN 0.437 nan 8.230 nan 0.000 0.466 125 L N -3.106 118.118 121.223 0.001 0.000 2.376 125 L HA 0.542 4.882 4.340 -0.000 0.000 0.267 125 L C -0.370 176.501 176.870 0.001 0.000 1.035 125 L CA -1.125 53.716 54.840 0.001 0.000 0.800 125 L CB 0.174 42.234 42.059 0.001 0.000 1.290 125 L HN -0.224 nan 8.230 nan 0.000 0.462 126 D N 0.954 121.355 120.400 0.001 0.000 2.478 126 D HA -0.036 4.604 4.640 -0.000 0.000 0.234 126 D C 1.075 177.376 176.300 0.001 0.000 1.154 126 D CA 0.168 54.169 54.000 0.001 0.000 0.874 126 D CB 0.640 41.440 40.800 0.001 0.000 1.198 126 D HN 0.618 nan 8.370 nan 0.000 0.455 127 N N 3.159 121.859 118.700 0.001 0.000 2.043 127 N HA -0.211 4.529 4.740 -0.000 0.000 0.193 127 N C 1.379 176.890 175.510 0.000 0.000 1.037 127 N CA 1.279 54.330 53.050 0.000 0.000 0.851 127 N CB -0.234 38.253 38.487 0.000 0.000 1.027 127 N HN 0.400 nan 8.380 nan 0.000 0.422 128 R N 0.624 121.125 120.500 0.000 0.000 2.148 128 R HA 0.193 4.533 4.340 -0.000 0.000 0.223 128 R C 2.281 178.581 176.300 0.001 0.000 1.088 128 R CA 0.908 57.008 56.100 0.000 0.000 0.985 128 R CB -0.197 30.104 30.300 0.000 0.000 0.880 128 R HN 0.277 nan 8.270 nan 0.000 0.451 129 A N 1.234 124.054 122.820 0.001 0.000 1.968 129 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 129 A C 2.314 179.898 177.584 0.001 0.000 1.169 129 A CA 1.287 53.325 52.037 0.001 0.000 0.638 129 A CB -0.399 18.601 19.000 0.001 0.000 0.812 129 A HN 0.339 nan 8.150 nan 0.000 0.446 130 A N -0.024 122.796 122.820 0.001 0.000 1.898 130 A HA 0.230 4.549 4.320 -0.000 0.000 0.216 130 A C 2.452 180.036 177.584 0.001 0.000 1.181 130 A CA 1.824 53.861 52.037 0.001 0.000 0.620 130 A CB -0.905 18.096 19.000 0.001 0.000 0.819 130 A HN 0.976 nan 8.150 nan 0.000 0.442 131 A N -0.306 122.514 122.820 0.001 0.000 1.969 131 A HA 0.263 4.583 4.320 -0.000 0.000 0.218 131 A C 2.413 179.998 177.584 0.001 0.000 1.169 131 A CA 1.743 53.780 52.037 0.001 0.000 0.635 131 A CB -0.779 18.221 19.000 0.000 0.000 0.810 131 A HN 0.920 nan 8.150 nan 0.000 0.445 132 A N -0.357 122.463 122.820 0.001 0.000 1.873 132 A HA 0.011 4.331 4.320 -0.000 0.000 0.215 132 A C 2.118 179.702 177.584 0.001 0.000 1.186 132 A CA 1.629 53.666 52.037 0.001 0.000 0.616 132 A CB -0.612 18.388 19.000 0.001 0.000 0.823 132 A HN 0.611 nan 8.150 nan 0.000 0.442 133 L N -1.434 119.790 121.223 0.001 0.000 2.027 133 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 133 L C 2.438 179.308 176.870 0.001 0.000 1.074 133 L CA 2.418 57.259 54.840 0.001 0.000 0.745 133 L CB -0.469 41.591 42.059 0.001 0.000 0.898 133 L HN 0.388 nan 8.230 nan 0.000 0.433 134 M N -0.436 119.165 119.600 0.001 0.000 2.108 134 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 134 M C 2.175 178.476 176.300 0.001 0.000 1.066 134 M CA 2.045 57.346 55.300 0.001 0.000 1.107 134 M CB -0.719 31.882 32.600 0.001 0.000 1.356 134 M HN 0.364 nan 8.290 nan 0.000 0.406 135 A N -0.324 122.496 122.820 0.001 0.000 1.873 135 A HA -0.091 4.228 4.320 -0.000 0.000 0.215 135 A C 2.351 179.936 177.584 0.001 0.000 1.186 135 A CA 2.634 54.671 52.037 0.001 0.000 0.616 135 A CB -1.296 17.704 19.000 0.001 0.000 0.823 135 A HN 0.508 nan 8.150 nan 0.000 0.442 136 K N -0.228 120.172 120.400 0.001 0.000 2.209 136 K HA 0.144 4.463 4.320 -0.000 0.000 0.204 136 K C 1.943 178.544 176.600 0.002 0.000 1.048 136 K CA 1.450 57.738 56.287 0.001 0.000 0.940 136 K CB -0.977 31.523 32.500 0.001 0.000 0.729 136 K HN 0.491 nan 8.250 nan 0.000 0.451 137 L N 0.048 121.272 121.223 0.002 0.000 2.044 137 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 137 L C 2.939 179.811 176.870 0.002 0.000 1.075 137 L CA 1.290 56.131 54.840 0.002 0.000 0.747 137 L CB -0.142 41.919 42.059 0.002 0.000 0.903 137 L HN 0.376 nan 8.230 nan 0.000 0.435 138 R N -0.437 120.064 120.500 0.002 0.000 2.096 138 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 138 R C 2.279 178.580 176.300 0.001 0.000 1.127 138 R CA 1.155 57.256 56.100 0.001 0.000 0.968 138 R CB -0.871 29.430 30.300 0.001 0.000 0.861 138 R HN 0.395 nan 8.270 nan 0.000 0.440 139 G N 1.365 110.166 108.800 0.001 0.000 2.440 139 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.218 139 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.218 139 G C 1.612 176.513 174.900 0.002 0.000 1.154 139 G CA 0.832 45.933 45.100 0.002 0.000 0.767 139 G HN 0.415 nan 8.290 nan 0.000 0.552 140 A N 0.935 123.757 122.820 0.003 0.000 1.930 140 A HA 0.388 4.708 4.320 -0.000 0.000 0.217 140 A C 2.729 180.315 177.584 0.004 0.000 1.175 140 A CA 2.031 54.070 52.037 0.003 0.000 0.627 140 A CB -0.588 18.414 19.000 0.003 0.000 0.815 140 A HN 0.754 nan 8.150 nan 0.000 0.443 141 A N -1.001 121.821 122.820 0.003 0.000 2.067 141 A HA 0.252 4.571 4.320 -0.000 0.000 0.217 141 A C 2.013 179.599 177.584 0.003 0.000 1.156 141 A CA 1.771 53.811 52.037 0.004 0.000 0.683 141 A CB -0.644 18.358 19.000 0.003 0.000 0.808 141 A HN 0.672 nan 8.150 nan 0.000 0.455 142 E N 0.574 120.775 120.200 0.002 0.000 2.230 142 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 142 E C 1.945 178.547 176.600 0.002 0.000 0.987 142 E CA 1.110 57.511 56.400 0.001 0.000 0.841 142 E CB -0.394 29.306 29.700 0.001 0.000 0.783 142 E HN 0.499 nan 8.360 nan 0.000 0.481 143 K N 0.219 120.621 120.400 0.003 0.000 2.031 143 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 143 K C 0.724 177.328 176.600 0.006 0.000 1.049 143 K CA 0.694 56.983 56.287 0.004 0.000 0.939 143 K CB 0.165 32.668 32.500 0.005 0.000 0.717 143 K HN 0.301 nan 8.250 nan 0.000 0.438 144 Q N 1.862 121.666 119.800 0.007 0.000 2.569 144 Q HA 0.152 4.492 4.340 -0.000 0.000 0.226 144 Q C -1.071 174.934 176.000 0.009 0.000 1.136 144 Q CA 0.083 55.892 55.803 0.009 0.000 0.947 144 Q CB 0.821 29.565 28.738 0.010 0.000 1.218 144 Q HN 0.021 nan 8.270 nan 0.000 0.547 145 D N 2.616 123.021 120.400 0.008 0.000 2.441 145 D HA 0.216 4.856 4.640 -0.000 0.000 0.287 145 D C -1.674 174.629 176.300 0.005 0.000 1.198 145 D CA -1.635 52.368 54.000 0.005 0.000 0.894 145 D CB 1.201 42.002 40.800 0.001 0.000 1.070 145 D HN 0.120 nan 8.370 nan 0.000 0.499 146 P HA 0.049 nan 4.420 nan 0.000 0.241 146 P C 1.065 178.365 177.300 -0.000 0.000 1.191 146 P CA 0.236 63.343 63.100 0.012 0.000 0.771 146 P CB 0.595 32.312 31.700 0.029 0.000 0.929 147 L N -0.242 120.980 121.223 -0.002 0.000 2.640 147 L HA 0.074 4.414 4.340 -0.000 0.000 0.230 147 L C 2.339 179.201 176.870 -0.014 0.000 1.123 147 L CA 0.454 55.289 54.840 -0.009 0.000 0.900 147 L CB -0.492 41.565 42.059 -0.004 0.000 1.146 147 L HN -0.008 nan 8.230 nan 0.000 0.484 148 S N 0.350 116.043 115.700 -0.012 0.000 2.413 148 S HA -0.221 4.249 4.470 -0.000 0.000 0.237 148 S C 1.954 176.541 174.600 -0.021 0.000 1.044 148 S CA 1.555 59.746 58.200 -0.014 0.000 1.024 148 S CB -0.899 62.294 63.200 -0.012 0.000 0.829 148 S HN 0.477 nan 8.310 nan 0.000 0.475 149 G N 1.106 109.890 108.800 -0.027 0.000 2.598 149 G HA2 0.237 4.197 3.960 -0.000 0.000 0.215 149 G HA3 0.237 4.197 3.960 -0.000 0.000 0.215 149 G C 0.509 175.387 174.900 -0.037 0.000 1.131 149 G CA 0.066 45.146 45.100 -0.034 0.000 0.785 149 G HN 0.513 nan 8.290 nan 0.000 0.539 150 L N 1.458 122.660 121.223 -0.035 0.000 2.399 150 L HA 0.349 4.689 4.340 -0.000 0.000 0.266 150 L C 1.251 178.098 176.870 -0.040 0.000 1.114 150 L CA -0.861 53.955 54.840 -0.040 0.000 0.804 150 L CB 1.169 43.208 42.059 -0.034 0.000 1.146 150 L HN 0.080 nan 8.230 nan 0.000 0.451 151 T N -3.040 111.483 114.554 -0.052 0.000 2.726 151 T HA 0.041 4.391 4.350 -0.000 0.000 0.294 151 T C 0.688 175.365 174.700 -0.040 0.000 1.013 151 T CA -0.602 61.468 62.100 -0.050 0.000 0.996 151 T CB 0.848 69.672 68.868 -0.073 0.000 1.016 151 T HN 0.515 nan 8.240 nan 0.000 0.529 152 D N -0.303 120.078 120.400 -0.031 0.000 2.097 152 D HA -0.117 4.522 4.640 -0.000 0.000 0.195 152 D C 2.133 178.423 176.300 -0.016 0.000 0.989 152 D CA 1.526 55.514 54.000 -0.019 0.000 0.827 152 D CB -0.415 40.377 40.800 -0.012 0.000 0.966 152 D HN 0.811 nan 8.370 nan 0.000 0.456 153 Q N 0.493 120.276 119.800 -0.028 0.000 2.096 153 Q HA -0.187 4.152 4.340 -0.000 0.000 0.204 153 Q C 1.798 177.783 176.000 -0.026 0.000 0.982 153 Q CA 1.437 57.227 55.803 -0.021 0.000 0.850 153 Q CB 0.079 28.788 28.738 -0.048 0.000 0.901 153 Q HN 0.315 nan 8.270 nan 0.000 0.422 154 E N -0.261 119.905 120.200 -0.057 0.000 2.106 154 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 154 E C 2.181 178.772 176.600 -0.016 0.000 0.984 154 E CA 0.708 57.080 56.400 -0.046 0.000 0.806 154 E CB 0.042 29.701 29.700 -0.068 0.000 0.750 154 E HN 0.300 nan 8.360 nan 0.000 0.458 155 R N 0.195 120.687 120.500 -0.014 0.000 2.083 155 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 155 R C 2.444 178.748 176.300 0.007 0.000 1.137 155 R CA 1.677 57.775 56.100 -0.003 0.000 0.951 155 R CB -0.544 29.753 30.300 -0.005 0.000 0.851 155 R HN 0.146 nan 8.270 nan 0.000 0.434 156 T N 1.948 116.510 114.554 0.012 0.000 2.674 156 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 156 T C 1.759 176.477 174.700 0.030 0.000 1.039 156 T CA 1.264 63.378 62.100 0.024 0.000 1.150 156 T CB -0.293 68.595 68.868 0.032 0.000 0.864 156 T HN 0.087 nan 8.240 nan 0.000 0.427 157 L N 1.265 122.509 121.223 0.036 0.000 2.042 157 L HA -0.002 4.338 4.340 -0.000 0.000 0.210 157 L C 2.181 179.071 176.870 0.034 0.000 1.076 157 L CA 1.549 56.417 54.840 0.047 0.000 0.749 157 L CB -1.000 41.099 42.059 0.066 0.000 0.893 157 L HN 0.210 nan 8.230 nan 0.000 0.432 158 L N -0.040 121.197 121.223 0.023 0.000 2.046 158 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 158 L C 2.351 179.232 176.870 0.018 0.000 1.077 158 L CA 2.130 56.981 54.840 0.019 0.000 0.747 158 L CB -1.516 40.550 42.059 0.012 0.000 0.896 158 L HN 0.311 nan 8.230 nan 0.000 0.432 159 G N -0.297 108.513 108.800 0.017 0.000 2.476 159 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 159 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 159 G C 1.473 176.382 174.900 0.017 0.000 1.164 159 G CA 1.108 46.218 45.100 0.016 0.000 0.768 159 G HN 0.365 nan 8.290 nan 0.000 0.560 160 L N 0.336 121.571 121.223 0.020 0.000 2.093 160 L HA 0.153 4.493 4.340 -0.000 0.000 0.208 160 L C 2.895 179.774 176.870 0.016 0.000 1.085 160 L CA 0.786 55.637 54.840 0.018 0.000 0.755 160 L CB -0.924 41.148 42.059 0.022 0.000 0.904 160 L HN 0.188 nan 8.230 nan 0.000 0.435 161 L N -0.693 120.542 121.223 0.020 0.000 2.042 161 L HA -0.246 4.093 4.340 -0.000 0.000 0.210 161 L C 2.596 179.475 176.870 0.015 0.000 1.076 161 L CA 1.674 56.525 54.840 0.018 0.000 0.749 161 L CB -0.572 41.501 42.059 0.023 0.000 0.893 161 L HN 0.459 nan 8.230 nan 0.000 0.432 162 S N -0.943 114.766 115.700 0.014 0.000 2.469 162 S HA -0.172 4.298 4.470 -0.000 0.000 0.238 162 S C 1.469 176.074 174.600 0.009 0.000 0.998 162 S CA 1.001 59.208 58.200 0.012 0.000 0.957 162 S CB -0.320 62.887 63.200 0.012 0.000 0.764 162 S HN 0.523 nan 8.310 nan 0.000 0.514 163 E N 0.640 120.845 120.200 0.008 0.000 2.442 163 E HA 0.261 4.611 4.350 -0.000 0.000 0.195 163 E C 1.242 177.844 176.600 0.004 0.000 1.030 163 E CA 0.181 56.584 56.400 0.006 0.000 0.869 163 E CB -0.208 29.496 29.700 0.006 0.000 0.857 163 E HN 0.698 nan 8.360 nan 0.000 0.505 164 G N 1.674 110.477 108.800 0.005 0.000 2.137 164 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.237 164 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.237 164 G C 0.153 175.053 174.900 0.001 0.000 1.002 164 G CA -0.162 44.940 45.100 0.004 0.000 0.702 164 G HN 0.145 nan 8.290 nan 0.000 0.515 165 L N 1.463 122.687 121.223 0.002 0.000 2.461 165 L HA 0.406 4.746 4.340 -0.000 0.000 0.272 165 L C 1.760 178.628 176.870 -0.003 0.000 1.197 165 L CA 0.336 55.174 54.840 -0.002 0.000 0.836 165 L CB 0.542 42.600 42.059 -0.002 0.000 1.105 165 L HN 0.465 nan 8.230 nan 0.000 0.477 166 T N -1.523 113.026 114.554 -0.008 0.000 2.788 166 T HA 0.101 4.451 4.350 -0.000 0.000 0.287 166 T C 1.081 175.774 174.700 -0.012 0.000 1.007 166 T CA -0.745 61.350 62.100 -0.009 0.000 1.005 166 T CB 0.725 69.585 68.868 -0.013 0.000 1.012 166 T HN 0.480 nan 8.240 nan 0.000 0.530 167 N N 0.416 119.109 118.700 -0.012 0.000 2.149 167 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 167 N C 1.719 177.212 175.510 -0.029 0.000 1.019 167 N CA 1.392 54.432 53.050 -0.016 0.000 0.857 167 N CB -0.446 38.031 38.487 -0.016 0.000 0.997 167 N HN 0.790 nan 8.380 nan 0.000 0.426 168 K N 1.059 121.440 120.400 -0.032 0.000 2.057 168 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 168 K C 1.900 178.469 176.600 -0.052 0.000 1.050 168 K CA 1.127 57.388 56.287 -0.043 0.000 0.935 168 K CB 0.037 32.515 32.500 -0.037 0.000 0.715 168 K HN 0.193 nan 8.250 nan 0.000 0.439 169 Q N 0.394 120.168 119.800 -0.042 0.000 2.084 169 Q HA -0.125 4.214 4.340 -0.000 0.000 0.202 169 Q C 2.180 178.151 176.000 -0.048 0.000 0.978 169 Q CA 1.780 57.556 55.803 -0.046 0.000 0.844 169 Q CB -0.120 28.600 28.738 -0.030 0.000 0.898 169 Q HN 0.387 nan 8.270 nan 0.000 0.426 170 I N 0.654 121.205 120.570 -0.031 0.000 2.163 170 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 170 I C 2.455 178.550 176.117 -0.036 0.000 1.085 170 I CA 1.036 62.325 61.300 -0.019 0.000 1.347 170 I CB -0.503 37.498 38.000 0.002 0.000 1.044 170 I HN 0.180 nan 8.210 nan 0.000 0.408 171 A N 0.567 123.354 122.820 -0.054 0.000 1.908 171 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 171 A C 1.911 179.408 177.584 -0.145 0.000 1.181 171 A CA 2.309 54.300 52.037 -0.077 0.000 0.627 171 A CB -0.643 18.311 19.000 -0.077 0.000 0.818 171 A HN 0.363 nan 8.150 nan 0.000 0.445 172 D N -1.243 119.054 120.400 -0.171 0.000 2.178 172 D HA -0.075 4.565 4.640 -0.000 0.000 0.202 172 D C 2.105 178.156 176.300 -0.414 0.000 0.974 172 D CA 1.122 54.951 54.000 -0.286 0.000 0.841 172 D CB -0.166 40.518 40.800 -0.193 0.000 0.953 172 D HN 0.319 nan 8.370 nan 0.000 0.478 173 R N -0.467 119.905 120.500 -0.212 0.000 2.161 173 R HA 0.234 4.574 4.340 -0.000 0.000 0.213 173 R C 1.673 177.975 176.300 0.005 0.000 1.055 173 R CA 0.623 56.656 56.100 -0.111 0.000 0.996 173 R CB 0.095 30.375 30.300 -0.032 0.000 0.901 173 R HN 0.123 nan 8.270 nan 0.000 0.456 174 M N -0.949 118.657 119.600 0.010 0.000 2.356 174 M HA 0.221 4.701 4.480 -0.000 0.000 0.262 174 M C -0.631 175.830 176.300 0.268 0.000 1.097 174 M CA -0.131 55.264 55.300 0.157 0.000 0.991 174 M CB 0.676 33.345 32.600 0.114 0.000 1.450 174 M HN -0.039 nan 8.290 nan 0.000 0.495 175 F N 0.976 120.934 119.950 0.012 0.000 2.943 175 F HA -0.254 4.273 4.527 -0.000 0.000 0.258 175 F C -0.423 175.378 175.800 0.002 0.000 0.995 175 F CA 0.279 58.283 58.000 0.006 0.000 0.896 175 F CB -1.820 37.186 39.000 0.010 0.000 0.821 175 F HN 0.147 nan 8.300 nan 0.000 0.828 176 L N -0.089 121.170 121.223 0.059 0.000 2.341 176 L HA 0.854 5.193 4.340 -0.000 0.000 0.267 176 L C 0.571 177.413 176.870 -0.046 0.000 1.009 176 L CA -1.147 53.696 54.840 0.004 0.000 0.819 176 L CB 1.723 43.760 42.059 -0.037 0.000 1.323 176 L HN 0.157 nan 8.230 nan 0.000 0.425 177 A N 0.650 123.432 122.820 -0.063 0.000 2.445 177 A HA 0.077 4.397 4.320 -0.000 0.000 0.242 177 A C 1.085 178.615 177.584 -0.091 0.000 1.075 177 A CA -0.008 51.988 52.037 -0.068 0.000 0.777 177 A CB 0.302 19.263 19.000 -0.065 0.000 1.013 177 A HN 0.959 nan 8.150 nan 0.000 0.493 178 E N 1.340 121.496 120.200 -0.073 0.000 2.118 178 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 178 E C 1.559 178.110 176.600 -0.082 0.000 0.992 178 E CA 1.905 58.262 56.400 -0.071 0.000 0.804 178 E CB -0.067 29.601 29.700 -0.053 0.000 0.741 178 E HN 0.754 nan 8.360 nan 0.000 0.458 179 K N -0.551 119.800 120.400 -0.082 0.000 2.057 179 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 179 K C 2.176 178.694 176.600 -0.136 0.000 1.049 179 K CA 1.703 57.940 56.287 -0.084 0.000 0.931 179 K CB -0.052 32.409 32.500 -0.065 0.000 0.714 179 K HN 0.116 nan 8.250 nan 0.000 0.440 180 T N 0.868 115.300 114.554 -0.204 0.000 2.746 180 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 180 T C 1.935 176.317 174.700 -0.531 0.000 1.039 180 T CA 1.184 63.039 62.100 -0.409 0.000 1.142 180 T CB -0.173 68.420 68.868 -0.458 0.000 0.866 180 T HN -0.050 nan 8.240 nan 0.000 0.444 181 V N 1.426 121.162 119.914 -0.296 0.000 2.287 181 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 181 V C 2.473 178.534 176.094 -0.055 0.000 1.053 181 V CA 1.653 63.866 62.300 -0.145 0.000 1.027 181 V CB -0.488 31.294 31.823 -0.068 0.000 0.646 181 V HN 0.464 nan 8.190 nan 0.000 0.447 182 K N 0.079 120.443 120.400 -0.059 0.000 2.103 182 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 182 K C 2.203 178.808 176.600 0.009 0.000 1.048 182 K CA 1.562 57.839 56.287 -0.017 0.000 0.930 182 K CB -0.342 32.144 32.500 -0.024 0.000 0.716 182 K HN 0.455 nan 8.250 nan 0.000 0.444 183 N N 0.209 118.900 118.700 -0.015 0.000 2.142 183 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 183 N C 1.607 177.238 175.510 0.201 0.000 1.023 183 N CA 1.327 54.410 53.050 0.055 0.000 0.852 183 N CB 0.020 38.516 38.487 0.015 0.000 0.998 183 N HN 0.165 nan 8.380 nan 0.000 0.424 184 Y N 1.109 121.411 120.300 0.003 0.000 2.293 184 Y HA -0.023 4.527 4.550 -0.001 0.000 0.291 184 Y C 2.561 178.462 175.900 0.003 0.000 1.137 184 Y CA 0.150 58.252 58.100 0.004 0.000 1.202 184 Y CB -0.820 37.644 38.460 0.006 0.000 0.990 184 Y HN -0.117 nan 8.280 nan 0.000 0.537 185 V N -1.071 118.944 119.914 0.168 0.000 2.358 185 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 185 V C 2.565 178.699 176.094 0.066 0.000 1.047 185 V CA 2.027 64.382 62.300 0.092 0.000 1.035 185 V CB -0.847 31.013 31.823 0.062 0.000 0.658 185 V HN 0.393 nan 8.190 nan 0.000 0.452 186 S N -0.395 115.345 115.700 0.067 0.000 2.368 186 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 186 S C 2.229 176.854 174.600 0.041 0.000 1.029 186 S CA 1.640 59.868 58.200 0.048 0.000 0.988 186 S CB -0.338 62.888 63.200 0.044 0.000 0.838 186 S HN 0.520 nan 8.310 nan 0.000 0.462 187 R N 0.047 120.581 120.500 0.058 0.000 2.083 187 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 187 R C 2.372 178.674 176.300 0.004 0.000 1.137 187 R CA 1.836 57.954 56.100 0.031 0.000 0.951 187 R CB -0.554 29.770 30.300 0.040 0.000 0.851 187 R HN 0.501 nan 8.270 nan 0.000 0.434 188 L N 0.976 122.206 121.223 0.012 0.000 2.027 188 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 188 L C 2.075 178.943 176.870 -0.004 0.000 1.074 188 L CA 1.586 56.423 54.840 -0.004 0.000 0.745 188 L CB -0.352 41.712 42.059 0.009 0.000 0.898 188 L HN 0.218 nan 8.230 nan 0.000 0.433 189 L N -0.467 120.762 121.223 0.009 0.000 2.083 189 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 189 L C 2.710 179.575 176.870 -0.009 0.000 1.083 189 L CA 1.138 55.981 54.840 0.005 0.000 0.752 189 L CB -1.100 40.970 42.059 0.017 0.000 0.899 189 L HN 0.418 nan 8.230 nan 0.000 0.433 190 A N 0.311 123.126 122.820 -0.008 0.000 1.858 190 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 190 A C 2.375 179.936 177.584 -0.039 0.000 1.190 190 A CA 1.984 54.010 52.037 -0.019 0.000 0.617 190 A CB -0.507 18.487 19.000 -0.010 0.000 0.827 190 A HN 0.277 nan 8.150 nan 0.000 0.443 191 K N -0.473 119.904 120.400 -0.038 0.000 2.113 191 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 191 K C 1.363 177.919 176.600 -0.073 0.000 1.047 191 K CA 1.481 57.736 56.287 -0.053 0.000 0.928 191 K CB -0.322 32.149 32.500 -0.048 0.000 0.716 191 K HN 0.516 nan 8.250 nan 0.000 0.446 192 L N -0.634 120.552 121.223 -0.063 0.000 2.612 192 L HA 0.143 4.483 4.340 -0.000 0.000 0.230 192 L C 0.980 177.782 176.870 -0.114 0.000 1.140 192 L CA 0.369 55.163 54.840 -0.077 0.000 0.896 192 L CB 0.150 42.189 42.059 -0.034 0.000 1.065 192 L HN 0.510 nan 8.230 nan 0.000 0.447 193 G N 0.038 108.769 108.800 -0.116 0.000 2.132 193 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.234 193 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.234 193 G C 0.555 175.400 174.900 -0.090 0.000 0.989 193 G CA 0.266 45.281 45.100 -0.142 0.000 0.676 193 G HN 0.366 nan 8.290 nan 0.000 0.522 194 M N -0.287 119.283 119.600 -0.050 0.000 2.356 194 M HA 0.269 4.748 4.480 -0.000 0.000 0.262 194 M C 1.009 177.305 176.300 -0.007 0.000 1.097 194 M CA 0.335 55.622 55.300 -0.022 0.000 0.991 194 M CB 0.479 33.081 32.600 0.003 0.000 1.450 194 M HN 0.205 nan 8.290 nan 0.000 0.495 195 E N 0.145 120.336 120.200 -0.014 0.000 2.989 195 E HA 0.178 4.528 4.350 -0.000 0.000 0.207 195 E C 0.825 177.424 176.600 -0.002 0.000 0.989 195 E CA -0.137 56.264 56.400 0.001 0.000 1.186 195 E CB 0.568 30.271 29.700 0.005 0.000 1.141 195 E HN 0.359 nan 8.360 nan 0.000 0.454 196 R N 1.067 121.560 120.500 -0.011 0.000 2.189 196 R HA -0.045 4.295 4.340 -0.000 0.000 0.223 196 R C 0.890 177.201 176.300 0.019 0.000 1.092 196 R CA 1.140 57.237 56.100 -0.006 0.000 0.989 196 R CB 0.057 30.341 30.300 -0.026 0.000 0.876 196 R HN 0.165 nan 8.270 nan 0.000 0.457 197 R N -0.864 119.655 120.500 0.033 0.000 2.774 197 R HA 0.306 4.646 4.340 -0.000 0.000 0.272 197 R C -0.720 175.608 176.300 0.046 0.000 1.000 197 R CA -0.845 55.281 56.100 0.043 0.000 0.906 197 R CB 0.975 31.311 30.300 0.059 0.000 1.227 197 R HN -0.162 nan 8.270 nan 0.000 0.468 198 T N -1.546 113.035 114.554 0.045 0.000 2.816 198 T HA 0.038 4.388 4.350 -0.000 0.000 0.282 198 T C 0.946 175.685 174.700 0.065 0.000 0.993 198 T CA -0.451 61.677 62.100 0.046 0.000 0.994 198 T CB 1.313 70.203 68.868 0.035 0.000 1.025 198 T HN 0.686 nan 8.240 nan 0.000 0.529 199 Q N 0.661 120.502 119.800 0.068 0.000 2.124 199 Q HA 0.068 4.408 4.340 -0.000 0.000 0.202 199 Q C 2.408 178.469 176.000 0.101 0.000 0.977 199 Q CA 2.013 57.874 55.803 0.096 0.000 0.850 199 Q CB -0.999 27.795 28.738 0.094 0.000 0.901 199 Q HN 0.921 nan 8.270 nan 0.000 0.429 200 A N -0.317 122.537 122.820 0.057 0.000 1.969 200 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 200 A C 2.145 179.787 177.584 0.095 0.000 1.169 200 A CA 1.488 53.551 52.037 0.043 0.000 0.635 200 A CB -0.743 18.254 19.000 -0.005 0.000 0.810 200 A HN 0.428 nan 8.150 nan 0.000 0.445 201 A N -0.662 122.206 122.820 0.079 0.000 1.968 201 A HA 0.128 4.448 4.320 -0.000 0.000 0.217 201 A C 2.159 179.796 177.584 0.089 0.000 1.169 201 A CA 1.387 53.469 52.037 0.076 0.000 0.638 201 A CB -0.660 18.374 19.000 0.057 0.000 0.812 201 A HN 0.294 nan 8.150 nan 0.000 0.446 202 V N -1.244 118.733 119.914 0.105 0.000 2.261 202 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 202 V C 2.222 178.375 176.094 0.098 0.000 1.047 202 V CA 2.209 64.569 62.300 0.100 0.000 1.015 202 V CB -0.892 31.002 31.823 0.118 0.000 0.642 202 V HN 0.619 nan 8.190 nan 0.000 0.446 203 F N 1.056 120.999 119.950 -0.012 0.000 2.065 203 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 203 F C 2.337 178.115 175.800 -0.036 0.000 1.112 203 F CA 1.871 59.841 58.000 -0.050 0.000 1.212 203 F CB -0.477 38.453 39.000 -0.117 0.000 0.975 203 F HN 0.094 nan 8.300 nan 0.000 0.476 204 A N -1.004 121.947 122.820 0.218 0.000 1.933 204 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 204 A C 2.162 179.763 177.584 0.029 0.000 1.175 204 A CA 2.253 54.364 52.037 0.125 0.000 0.628 204 A CB -1.354 17.707 19.000 0.102 0.000 0.814 204 A HN 0.434 nan 8.150 nan 0.000 0.444 205 T N -0.064 114.502 114.554 0.019 0.000 2.708 205 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 205 T C 1.839 176.509 174.700 -0.049 0.000 1.037 205 T CA 1.577 63.673 62.100 -0.006 0.000 1.146 205 T CB -0.224 68.650 68.868 0.009 0.000 0.865 205 T HN 0.473 nan 8.240 nan 0.000 0.435 206 E N 1.030 121.173 120.200 -0.095 0.000 2.150 206 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 206 E C 2.117 178.610 176.600 -0.178 0.000 0.985 206 E CA 0.400 56.716 56.400 -0.140 0.000 0.814 206 E CB -0.643 28.951 29.700 -0.177 0.000 0.752 206 E HN 0.325 nan 8.360 nan 0.000 0.466 207 L N 1.251 122.335 121.223 -0.233 0.000 2.201 207 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 207 L C 2.047 178.863 176.870 -0.090 0.000 1.105 207 L CA 1.657 56.377 54.840 -0.199 0.000 0.775 207 L CB -0.135 41.821 42.059 -0.173 0.000 0.913 207 L HN -0.063 nan 8.230 nan 0.000 0.440 208 K N -0.414 119.950 120.400 -0.060 0.000 2.432 208 K HA -0.000 4.320 4.320 -0.000 0.000 0.196 208 K C 1.073 177.651 176.600 -0.037 0.000 1.038 208 K CA 0.325 56.592 56.287 -0.033 0.000 0.986 208 K CB 0.094 32.584 32.500 -0.016 0.000 0.782 208 K HN 0.305 nan 8.250 nan 0.000 0.485 209 R N 1.110 121.579 120.500 -0.052 0.000 3.298 209 R HA 0.033 4.372 4.340 -0.000 0.000 0.249 209 R C -0.154 176.117 176.300 -0.049 0.000 1.563 209 R CA 0.047 56.118 56.100 -0.047 0.000 1.378 209 R CB -0.030 30.238 30.300 -0.052 0.000 1.250 209 R HN 0.126 nan 8.270 nan 0.000 0.580 210 S N 0.000 115.673 115.700 -0.044 0.000 2.498 210 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 210 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 210 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 210 S HN 0.000 nan 8.310 nan 0.000 0.517