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 3d7l_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXKILLIG ASGTLGSAVK ERLEKKAEVI TAGRHSGDVT VDITNIDSIK DATA SEQUENCE KXYEQVGKVD AIVSATGSAT FSPLTELTPE KNAVTISSKL GGQINLVLLG DATA SEQUENCE IDSLNDKGSF TLTTGIXXED PIVQGASAAX ANGAVTAFAK SAAIEXPRGI DATA SEQUENCE RINTVSPNVL EESWDKLEPF FEGFLPVPAA KVARAFEKSV FGAQTGESYQ DATA SEQUENCE VY 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.604 174.600 0.007 0.000 1.055 -2 S CA 0.000 58.204 58.200 0.006 0.000 1.107 -2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 -1 N N 2.317 121.022 118.700 0.009 0.000 2.280 -1 N HA 0.444 5.184 4.740 -0.000 0.000 0.192 -1 N C 0.668 176.187 175.510 0.016 0.000 1.109 -1 N CA 0.547 53.602 53.050 0.010 0.000 0.855 -1 N CB -0.295 38.197 38.487 0.008 0.000 0.974 -1 N HN 0.504 nan 8.380 nan 0.000 0.482 3 I N 3.719 124.285 120.570 -0.007 0.000 2.382 3 I HA 0.231 4.401 4.170 -0.000 0.000 0.286 3 I C -0.676 175.445 176.117 0.007 0.000 1.002 3 I CA -1.102 60.191 61.300 -0.013 0.000 1.135 3 I CB 1.374 39.370 38.000 -0.006 0.000 1.288 3 I HN 0.359 nan 8.210 nan 0.000 0.448 4 L N 8.148 129.381 121.223 0.017 0.000 2.283 4 L HA 0.341 4.681 4.340 -0.000 0.000 0.287 4 L C -0.790 176.098 176.870 0.030 0.000 1.073 4 L CA -0.148 54.710 54.840 0.031 0.000 0.822 4 L CB 0.790 42.889 42.059 0.065 0.000 1.186 4 L HN 0.471 nan 8.230 nan 0.000 0.436 5 L N 7.224 128.453 121.223 0.009 0.000 2.272 5 L HA 0.504 4.844 4.340 -0.000 0.000 0.284 5 L C -0.574 176.285 176.870 -0.018 0.000 1.045 5 L CA 0.031 54.868 54.840 -0.005 0.000 0.842 5 L CB 0.414 42.459 42.059 -0.023 0.000 1.224 5 L HN 0.514 nan 8.230 nan 0.000 0.430 6 I N 5.357 125.922 120.570 -0.008 0.000 2.325 6 I HA 0.502 4.672 4.170 -0.000 0.000 0.291 6 I C 1.218 177.315 176.117 -0.032 0.000 1.019 6 I CA 0.088 61.373 61.300 -0.025 0.000 1.302 6 I CB 1.051 39.040 38.000 -0.017 0.000 1.401 6 I HN 0.800 nan 8.210 nan 0.000 0.485 7 G N 4.214 112.987 108.800 -0.044 0.000 2.130 7 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 7 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 7 G C 0.921 175.787 174.900 -0.056 0.000 0.999 7 G CA 0.100 45.172 45.100 -0.048 0.000 0.686 7 G HN 0.865 nan 8.290 nan 0.000 0.515 8 A N 0.336 123.125 122.820 -0.052 0.000 2.076 8 A HA 0.234 4.554 4.320 -0.000 0.000 0.220 8 A C 2.484 180.042 177.584 -0.043 0.000 1.160 8 A CA 2.586 54.591 52.037 -0.053 0.000 0.653 8 A CB -0.397 18.579 19.000 -0.040 0.000 0.801 8 A HN 1.807 nan 8.150 nan 0.000 0.455 9 S N -1.040 114.641 115.700 -0.032 0.000 2.556 9 S HA 0.375 4.845 4.470 -0.000 0.000 0.216 9 S C 1.030 175.618 174.600 -0.022 0.000 0.970 9 S CA 0.250 58.438 58.200 -0.021 0.000 0.912 9 S CB -0.397 62.799 63.200 -0.007 0.000 0.790 9 S HN 0.633 nan 8.310 nan 0.000 0.504 10 G N 0.885 109.666 108.800 -0.032 0.000 2.599 10 G HA2 0.383 4.343 3.960 -0.000 0.000 0.264 10 G HA3 0.383 4.343 3.960 -0.000 0.000 0.264 10 G C 0.740 175.619 174.900 -0.034 0.000 1.200 10 G CA -0.028 45.054 45.100 -0.031 0.000 0.896 10 G HN 0.224 nan 8.290 nan 0.000 0.536 11 T N 0.633 115.171 114.554 -0.027 0.000 2.665 11 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 11 T C 2.297 176.978 174.700 -0.033 0.000 1.035 11 T CA 1.685 63.772 62.100 -0.022 0.000 1.151 11 T CB -0.255 68.606 68.868 -0.011 0.000 0.862 11 T HN 0.245 nan 8.240 nan 0.000 0.438 12 L N 1.164 122.361 121.223 -0.043 0.000 2.068 12 L HA 0.307 4.647 4.340 -0.000 0.000 0.204 12 L C 2.633 179.413 176.870 -0.149 0.000 1.076 12 L CA 1.913 56.711 54.840 -0.070 0.000 0.753 12 L CB -1.240 40.794 42.059 -0.042 0.000 0.910 12 L HN 0.266 nan 8.230 nan 0.000 0.439 13 G N -1.399 107.315 108.800 -0.143 0.000 2.442 13 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.219 13 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.219 13 G C 1.705 176.531 174.900 -0.124 0.000 1.141 13 G CA 1.039 46.040 45.100 -0.166 0.000 0.763 13 G HN 0.474 nan 8.290 nan 0.000 0.554 14 S N 0.553 116.204 115.700 -0.080 0.000 2.355 14 S HA 0.079 4.549 4.470 -0.000 0.000 0.222 14 S C 2.754 177.324 174.600 -0.051 0.000 1.031 14 S CA 1.542 59.710 58.200 -0.053 0.000 0.993 14 S CB -0.451 62.729 63.200 -0.034 0.000 0.859 14 S HN 0.549 nan 8.310 nan 0.000 0.453 15 A N 0.778 123.566 122.820 -0.054 0.000 1.933 15 A HA -0.000 4.320 4.320 -0.000 0.000 0.218 15 A C 2.284 179.839 177.584 -0.049 0.000 1.175 15 A CA 1.694 53.709 52.037 -0.038 0.000 0.628 15 A CB -0.937 18.049 19.000 -0.023 0.000 0.814 15 A HN 0.449 nan 8.150 nan 0.000 0.444 16 V N 0.329 120.175 119.914 -0.114 0.000 2.343 16 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 16 V C 2.527 178.586 176.094 -0.058 0.000 1.051 16 V CA 2.350 64.570 62.300 -0.134 0.000 1.036 16 V CB -0.664 30.933 31.823 -0.377 0.000 0.654 16 V HN 0.668 nan 8.190 nan 0.000 0.451 17 K N 0.147 120.510 120.400 -0.060 0.000 2.026 17 K HA -0.271 4.049 4.320 -0.000 0.000 0.208 17 K C 2.248 178.846 176.600 -0.004 0.000 1.048 17 K CA 2.055 58.327 56.287 -0.024 0.000 0.929 17 K CB -0.178 32.305 32.500 -0.029 0.000 0.713 17 K HN 0.560 nan 8.250 nan 0.000 0.439 18 E N 0.258 120.452 120.200 -0.010 0.000 2.097 18 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 18 E C 2.036 178.639 176.600 0.005 0.000 1.000 18 E CA 1.420 57.818 56.400 -0.003 0.000 0.804 18 E CB 0.155 29.851 29.700 -0.007 0.000 0.740 18 E HN 0.289 nan 8.360 nan 0.000 0.454 19 R N -0.257 120.252 120.500 0.015 0.000 2.075 19 R HA -0.003 4.337 4.340 -0.000 0.000 0.226 19 R C 2.617 178.946 176.300 0.048 0.000 1.114 19 R CA 0.845 56.960 56.100 0.025 0.000 0.972 19 R CB -0.230 30.096 30.300 0.045 0.000 0.869 19 R HN 0.246 nan 8.270 nan 0.000 0.437 20 L N 0.817 122.093 121.223 0.089 0.000 2.093 20 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 20 L C 2.512 179.454 176.870 0.119 0.000 1.085 20 L CA 1.212 56.151 54.840 0.165 0.000 0.755 20 L CB -0.463 41.691 42.059 0.158 0.000 0.904 20 L HN 0.286 nan 8.230 nan 0.000 0.435 21 E N 0.949 121.186 120.200 0.062 0.000 2.219 21 E HA -0.254 4.096 4.350 -0.000 0.000 0.198 21 E C 1.876 178.492 176.600 0.026 0.000 0.998 21 E CA 1.259 57.683 56.400 0.039 0.000 0.818 21 E CB 0.144 29.856 29.700 0.019 0.000 0.741 21 E HN 0.446 nan 8.360 nan 0.000 0.477 22 K N -0.221 120.184 120.400 0.008 0.000 2.365 22 K HA -0.071 4.249 4.320 -0.000 0.000 0.199 22 K C 1.225 177.805 176.600 -0.033 0.000 1.045 22 K CA 1.096 57.371 56.287 -0.020 0.000 0.962 22 K CB 0.196 32.671 32.500 -0.043 0.000 0.759 22 K HN 0.118 nan 8.250 nan 0.000 0.469 23 K N -1.327 119.065 120.400 -0.013 0.000 2.582 23 K HA 0.369 4.689 4.320 -0.000 0.000 0.204 23 K C -0.268 176.413 176.600 0.134 0.000 1.221 23 K CA -0.232 56.045 56.287 -0.016 0.000 1.048 23 K CB 1.511 33.870 32.500 -0.235 0.000 1.011 23 K HN -0.003 nan 8.250 nan 0.000 0.597 24 A N 1.550 124.468 122.820 0.164 0.000 2.593 24 A HA 0.395 4.715 4.320 -0.000 0.000 0.290 24 A C -1.604 176.034 177.584 0.089 0.000 1.126 24 A CA -0.639 51.495 52.037 0.161 0.000 0.695 24 A CB 1.516 20.651 19.000 0.226 0.000 1.290 24 A HN 0.201 nan 8.150 nan 0.000 0.414 25 E N 1.002 121.239 120.200 0.062 0.000 2.180 25 E HA 0.426 4.776 4.350 -0.000 0.000 0.283 25 E C -1.196 175.425 176.600 0.035 0.000 1.061 25 E CA -0.216 56.208 56.400 0.039 0.000 0.861 25 E CB 0.552 30.269 29.700 0.028 0.000 1.056 25 E HN 0.350 nan 8.360 nan 0.000 0.407 26 V N 7.150 127.083 119.914 0.031 0.000 2.364 26 V HA 0.240 4.360 4.120 -0.000 0.000 0.272 26 V C 0.211 176.313 176.094 0.012 0.000 1.036 26 V CA -0.479 61.835 62.300 0.023 0.000 0.880 26 V CB 0.861 32.698 31.823 0.023 0.000 0.991 26 V HN 0.618 nan 8.190 nan 0.000 0.460 27 I N 5.160 125.736 120.570 0.010 0.000 2.304 27 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 27 I C 0.823 176.938 176.117 -0.003 0.000 1.018 27 I CA -0.023 61.280 61.300 0.004 0.000 1.260 27 I CB 1.513 39.518 38.000 0.008 0.000 1.390 27 I HN 0.702 nan 8.210 nan 0.000 0.475 28 T N 3.272 117.821 114.554 -0.009 0.000 2.889 28 T HA 0.819 5.169 4.350 -0.000 0.000 0.291 28 T C -0.227 174.458 174.700 -0.026 0.000 0.995 28 T CA -0.719 61.371 62.100 -0.017 0.000 1.092 28 T CB 1.722 70.580 68.868 -0.016 0.000 0.954 28 T HN 0.663 nan 8.240 nan 0.000 0.506 29 A N 1.502 124.301 122.820 -0.036 0.000 2.449 29 A HA 0.990 5.310 4.320 -0.000 0.000 0.302 29 A C 0.038 177.589 177.584 -0.055 0.000 1.048 29 A CA -0.452 51.554 52.037 -0.052 0.000 0.708 29 A CB 1.756 20.713 19.000 -0.071 0.000 1.274 29 A HN 1.523 nan 8.150 nan 0.000 0.410 30 G N -0.242 108.518 108.800 -0.066 0.000 2.600 30 G HA2 0.454 4.414 3.960 -0.000 0.000 0.293 30 G HA3 0.454 4.414 3.960 -0.000 0.000 0.293 30 G C 0.209 175.033 174.900 -0.126 0.000 1.408 30 G CA -0.498 44.555 45.100 -0.079 0.000 0.782 30 G HN 0.604 nan 8.290 nan 0.000 0.482 31 R N -1.169 119.211 120.500 -0.201 0.000 2.075 31 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 31 R C 1.511 177.527 176.300 -0.472 0.000 1.126 31 R CA 1.407 57.277 56.100 -0.384 0.000 0.963 31 R CB -0.077 29.893 30.300 -0.550 0.000 0.858 31 R HN 0.660 nan 8.270 nan 0.000 0.435 32 H N -2.382 116.673 119.070 -0.024 0.000 2.800 32 H HA 0.324 4.880 4.556 -0.000 0.000 0.257 32 H C 0.256 175.572 175.328 -0.020 0.000 0.967 32 H CA 0.046 56.081 56.048 -0.021 0.000 1.192 32 H CB 0.871 30.621 29.762 -0.019 0.000 1.441 32 H HN -0.058 nan 8.280 nan 0.000 0.461 33 S N -0.789 114.957 115.700 0.076 0.000 2.634 33 S HA 0.663 5.133 4.470 -0.000 0.000 0.296 33 S C 0.016 174.618 174.600 0.003 0.000 1.104 33 S CA 0.019 58.241 58.200 0.036 0.000 0.920 33 S CB 2.694 65.914 63.200 0.035 0.000 1.111 33 S HN 0.739 nan 8.310 nan 0.000 0.493 34 G N 1.133 109.932 108.800 -0.001 0.000 2.347 34 G HA2 0.049 4.009 3.960 -0.000 0.000 0.477 34 G HA3 0.049 4.009 3.960 -0.000 0.000 0.477 34 G C -0.459 174.435 174.900 -0.010 0.000 1.349 34 G CA -0.536 44.557 45.100 -0.011 0.000 1.000 34 G HN 0.538 nan 8.290 nan 0.000 0.605 35 D N -1.195 119.198 120.400 -0.012 0.000 2.144 35 D HA -0.016 4.624 4.640 -0.000 0.000 0.199 35 D C 1.620 177.912 176.300 -0.014 0.000 0.984 35 D CA 2.502 56.496 54.000 -0.009 0.000 0.834 35 D CB 0.065 40.861 40.800 -0.007 0.000 0.955 35 D HN 1.001 nan 8.370 nan 0.000 0.465 36 V N -1.545 118.354 119.914 -0.024 0.000 2.823 36 V HA 0.649 4.769 4.120 -0.000 0.000 0.312 36 V C -0.179 175.887 176.094 -0.048 0.000 1.072 36 V CA -0.877 61.402 62.300 -0.035 0.000 0.937 36 V CB 1.900 33.696 31.823 -0.045 0.000 1.013 36 V HN 0.054 nan 8.190 nan 0.000 0.430 37 T N 0.641 115.165 114.554 -0.050 0.000 2.895 37 T HA 0.809 5.159 4.350 -0.000 0.000 0.283 37 T C -0.626 174.023 174.700 -0.085 0.000 1.014 37 T CA -0.700 61.361 62.100 -0.065 0.000 1.037 37 T CB 1.657 70.496 68.868 -0.049 0.000 1.006 37 T HN 1.594 nan 8.240 nan 0.000 0.468 38 V N 1.389 121.239 119.914 -0.107 0.000 2.851 38 V HA 0.511 4.631 4.120 -0.000 0.000 0.307 38 V C -1.825 174.199 176.094 -0.117 0.000 1.129 38 V CA -0.804 61.428 62.300 -0.113 0.000 0.932 38 V CB 2.258 33.999 31.823 -0.136 0.000 1.024 38 V HN 1.108 nan 8.190 nan 0.000 0.426 39 D N 4.973 125.315 120.400 -0.096 0.000 2.485 39 D HA 0.279 4.919 4.640 -0.000 0.000 0.229 39 D C 1.308 177.567 176.300 -0.068 0.000 1.101 39 D CA -0.238 53.711 54.000 -0.085 0.000 0.906 39 D CB 0.938 41.699 40.800 -0.066 0.000 1.019 39 D HN 0.628 nan 8.370 nan 0.000 0.516 40 I N 1.062 121.590 120.570 -0.069 0.000 2.850 40 I HA -0.129 4.041 4.170 -0.000 0.000 0.266 40 I C 1.494 177.586 176.117 -0.041 0.000 1.257 40 I CA 1.297 62.565 61.300 -0.053 0.000 1.465 40 I CB -0.511 37.461 38.000 -0.046 0.000 1.091 40 I HN 0.263 nan 8.210 nan 0.000 0.467 41 T N -2.000 112.531 114.554 -0.039 0.000 3.113 41 T HA 0.033 4.383 4.350 -0.000 0.000 0.256 41 T C 0.799 175.483 174.700 -0.026 0.000 1.131 41 T CA -0.025 62.057 62.100 -0.030 0.000 1.074 41 T CB -0.480 68.373 68.868 -0.026 0.000 0.944 41 T HN 0.469 nan 8.240 nan 0.000 0.516 42 N N 1.611 120.295 118.700 -0.028 0.000 2.524 42 N HA 0.175 4.915 4.740 -0.000 0.000 0.261 42 N C 1.094 176.594 175.510 -0.017 0.000 0.998 42 N CA -0.494 52.543 53.050 -0.021 0.000 0.915 42 N CB 1.555 40.029 38.487 -0.022 0.000 1.187 42 N HN 0.238 nan 8.380 nan 0.000 0.507 43 I N 1.112 121.677 120.570 -0.008 0.000 2.493 43 I HA -0.090 4.080 4.170 -0.000 0.000 0.254 43 I C 1.165 177.290 176.117 0.013 0.000 1.160 43 I CA 1.443 62.746 61.300 0.005 0.000 1.445 43 I CB -0.611 37.394 38.000 0.009 0.000 1.086 43 I HN 0.352 nan 8.210 nan 0.000 0.433 44 D N 1.049 121.453 120.400 0.006 0.000 2.178 44 D HA -0.181 4.459 4.640 -0.000 0.000 0.202 44 D C 2.335 178.636 176.300 0.001 0.000 0.974 44 D CA 1.445 55.451 54.000 0.009 0.000 0.841 44 D CB 0.149 40.952 40.800 0.006 0.000 0.953 44 D HN 0.393 nan 8.370 nan 0.000 0.478 45 S N -0.967 114.724 115.700 -0.014 0.000 2.368 45 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 45 S C 2.080 176.650 174.600 -0.052 0.000 1.029 45 S CA 0.760 58.941 58.200 -0.032 0.000 0.988 45 S CB -0.332 62.842 63.200 -0.042 0.000 0.838 45 S HN 0.326 nan 8.310 nan 0.000 0.462 46 I N 1.200 121.742 120.570 -0.045 0.000 2.179 46 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 46 I C 2.616 178.724 176.117 -0.015 0.000 1.088 46 I CA 1.331 62.585 61.300 -0.078 0.000 1.357 46 I CB -0.330 37.664 38.000 -0.010 0.000 1.051 46 I HN 0.269 nan 8.210 nan 0.000 0.409 47 K N 0.871 121.314 120.400 0.072 0.000 2.032 47 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 47 K C 1.053 177.705 176.600 0.087 0.000 1.048 47 K CA 1.159 57.521 56.287 0.125 0.000 0.927 47 K CB -0.155 32.395 32.500 0.083 0.000 0.712 47 K HN 0.270 nan 8.250 nan 0.000 0.441 51 E N 1.042 121.340 120.200 0.164 0.000 2.058 51 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 51 E C 1.564 178.202 176.600 0.063 0.000 0.997 51 E CA 1.960 58.415 56.400 0.092 0.000 0.801 51 E CB 0.078 29.818 29.700 0.066 0.000 0.746 51 E HN 0.560 nan 8.360 nan 0.000 0.450 52 Q N -0.294 119.533 119.800 0.046 0.000 2.050 52 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 52 Q C 2.263 178.284 176.000 0.034 0.000 0.980 52 Q CA 1.519 57.338 55.803 0.027 0.000 0.840 52 Q CB 0.153 28.895 28.738 0.007 0.000 0.898 52 Q HN 0.204 nan 8.270 nan 0.000 0.424 53 V N -0.407 119.538 119.914 0.051 0.000 2.591 53 V HA -0.056 4.064 4.120 -0.000 0.000 0.249 53 V C 1.262 177.393 176.094 0.062 0.000 1.053 53 V CA 1.240 63.573 62.300 0.056 0.000 1.068 53 V CB -0.765 31.103 31.823 0.076 0.000 0.689 53 V HN 0.695 nan 8.190 nan 0.000 0.462 54 G N 0.372 109.218 108.800 0.077 0.000 2.539 54 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.256 54 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.256 54 G C -0.152 174.782 174.900 0.057 0.000 1.233 54 G CA 0.036 45.170 45.100 0.056 0.000 0.936 54 G HN 0.419 nan 8.290 nan 0.000 0.571 55 K N 0.253 120.668 120.400 0.025 0.000 2.143 55 K HA 0.621 4.941 4.320 -0.000 0.000 0.272 55 K C 0.408 177.008 176.600 0.001 0.000 1.001 55 K CA -0.097 56.192 56.287 0.004 0.000 0.915 55 K CB 2.027 34.519 32.500 -0.014 0.000 1.047 55 K HN 1.136 nan 8.250 nan 0.000 0.458 56 V N -1.769 118.134 119.914 -0.018 0.000 3.158 56 V HA 0.357 4.477 4.120 -0.000 0.000 0.311 56 V C -0.130 175.921 176.094 -0.072 0.000 1.181 56 V CA -0.738 61.545 62.300 -0.029 0.000 1.054 56 V CB 1.986 33.805 31.823 -0.006 0.000 1.085 56 V HN 0.676 nan 8.190 nan 0.000 0.446 57 D N 0.709 121.061 120.400 -0.080 0.000 2.338 57 D HA 0.441 5.081 4.640 -0.000 0.000 0.208 57 D C 0.615 176.817 176.300 -0.162 0.000 0.997 57 D CA 1.516 55.447 54.000 -0.113 0.000 0.880 57 D CB 1.257 41.999 40.800 -0.096 0.000 0.980 57 D HN 0.955 nan 8.370 nan 0.000 0.509 58 A N 0.566 123.298 122.820 -0.146 0.000 2.486 58 A HA 0.640 4.960 4.320 -0.000 0.000 0.300 58 A C -1.176 176.348 177.584 -0.100 0.000 1.048 58 A CA -0.553 51.386 52.037 -0.164 0.000 0.696 58 A CB 1.474 20.382 19.000 -0.154 0.000 1.278 58 A HN 0.001 nan 8.150 nan 0.000 0.405 59 I N 2.074 122.580 120.570 -0.108 0.000 2.389 59 I HA 0.480 4.650 4.170 -0.000 0.000 0.288 59 I C -0.852 175.358 176.117 0.156 0.000 0.999 59 I CA -0.822 60.516 61.300 0.063 0.000 1.129 59 I CB 1.941 40.041 38.000 0.166 0.000 1.288 59 I HN 0.325 nan 8.210 nan 0.000 0.444 60 V N 4.786 124.790 119.914 0.150 0.000 2.487 60 V HA 0.369 4.489 4.120 -0.000 0.000 0.298 60 V C -0.141 176.053 176.094 0.166 0.000 1.028 60 V CA -0.522 61.894 62.300 0.192 0.000 0.860 60 V CB 1.899 33.816 31.823 0.156 0.000 0.991 60 V HN 0.739 nan 8.190 nan 0.000 0.427 61 S N 3.882 119.716 115.700 0.223 0.000 2.520 61 S HA 0.669 5.139 4.470 -0.000 0.000 0.324 61 S C 0.259 174.964 174.600 0.175 0.000 1.069 61 S CA 0.038 58.333 58.200 0.158 0.000 1.121 61 S CB 1.015 64.308 63.200 0.156 0.000 0.971 61 S HN 1.041 nan 8.310 nan 0.000 0.463 62 A N 4.471 127.319 122.820 0.047 0.000 3.106 62 A HA 0.574 4.894 4.320 -0.000 0.000 0.306 62 A C 0.480 178.068 177.584 0.006 0.000 1.192 62 A CA -0.430 51.607 52.037 -0.000 0.000 0.994 62 A CB -0.460 18.412 19.000 -0.212 0.000 1.107 62 A HN 0.793 nan 8.150 nan 0.000 0.585 63 T N -3.125 111.449 114.554 0.034 0.000 2.669 63 T HA 0.860 5.210 4.350 -0.000 0.000 0.283 63 T C 0.114 174.830 174.700 0.026 0.000 1.019 63 T CA -0.551 61.556 62.100 0.013 0.000 1.039 63 T CB 1.388 70.251 68.868 -0.009 0.000 1.374 63 T HN 1.866 nan 8.240 nan 0.000 0.523 64 G N 0.560 109.364 108.800 0.007 0.000 3.069 64 G HA2 0.391 4.351 3.960 -0.000 0.000 0.686 64 G HA3 0.391 4.351 3.960 -0.000 0.000 0.686 64 G C -0.530 174.375 174.900 0.008 0.000 1.161 64 G CA -0.436 44.670 45.100 0.010 0.000 0.804 64 G HN 1.600 nan 8.290 nan 0.000 0.608 65 S N 0.411 116.112 115.700 0.001 0.000 2.566 65 S HA 1.007 5.477 4.470 -0.000 0.000 0.298 65 S C 0.125 174.739 174.600 0.024 0.000 1.083 65 S CA 0.051 58.249 58.200 -0.002 0.000 0.978 65 S CB 2.435 65.617 63.200 -0.031 0.000 1.073 65 S HN 2.399 nan 8.310 nan 0.000 0.491 66 A N 1.441 124.291 122.820 0.050 0.000 2.350 66 A HA 0.753 5.073 4.320 -0.000 0.000 0.324 66 A C 0.158 177.825 177.584 0.138 0.000 1.118 66 A CA -0.800 51.303 52.037 0.110 0.000 0.783 66 A CB 0.775 19.887 19.000 0.187 0.000 1.236 66 A HN 0.803 nan 8.150 nan 0.000 0.457 67 T N 2.420 117.054 114.554 0.133 0.000 2.902 67 T HA 0.294 4.644 4.350 -0.000 0.000 0.301 67 T C -0.695 174.208 174.700 0.338 0.000 1.012 67 T CA 1.121 63.314 62.100 0.155 0.000 1.151 67 T CB -0.504 68.420 68.868 0.095 0.000 0.946 67 T HN 0.279 nan 8.240 nan 0.000 0.542 68 F N 2.528 122.453 119.950 -0.041 0.000 2.411 68 F HA 0.579 5.106 4.527 -0.000 0.000 0.352 68 F C 0.650 176.464 175.800 0.023 0.000 1.123 68 F CA -0.961 57.016 58.000 -0.039 0.000 1.044 68 F CB 1.486 40.400 39.000 -0.143 0.000 1.135 68 F HN 0.481 nan 8.300 nan 0.000 0.461 69 S N 5.318 121.091 115.700 0.122 0.000 2.543 69 S HA 0.594 5.064 4.470 -0.000 0.000 0.273 69 S C -3.140 171.479 174.600 0.031 0.000 1.152 69 S CA -1.424 56.829 58.200 0.089 0.000 0.910 69 S CB 1.766 65.005 63.200 0.066 0.000 1.105 69 S HN 0.150 nan 8.310 nan 0.000 0.465 70 P HA 0.079 nan 4.420 nan 0.000 0.264 70 P C 1.059 178.356 177.300 -0.006 0.000 1.183 70 P CA -0.279 62.822 63.100 0.002 0.000 0.763 70 P CB 0.372 32.075 31.700 0.005 0.000 0.807 71 L N 4.103 125.315 121.223 -0.019 0.000 2.051 71 L HA -0.220 4.120 4.340 -0.000 0.000 0.214 71 L C 1.906 178.771 176.870 -0.008 0.000 1.076 71 L CA 2.307 57.137 54.840 -0.017 0.000 0.758 71 L CB -1.520 40.526 42.059 -0.022 0.000 0.890 71 L HN 0.329 nan 8.230 nan 0.000 0.433 72 T N -0.749 113.801 114.554 -0.007 0.000 3.051 72 T HA -0.103 4.247 4.350 -0.000 0.000 0.269 72 T C 1.367 176.068 174.700 0.001 0.000 1.127 72 T CA 1.465 63.563 62.100 -0.004 0.000 1.107 72 T CB -0.202 68.662 68.868 -0.006 0.000 0.898 72 T HN 0.541 nan 8.240 nan 0.000 0.517 73 E N -0.041 120.162 120.200 0.005 0.000 2.498 73 E HA 0.167 4.517 4.350 -0.000 0.000 0.203 73 E C -0.092 176.516 176.600 0.014 0.000 1.013 73 E CA -0.258 56.148 56.400 0.011 0.000 0.927 73 E CB 0.329 30.040 29.700 0.017 0.000 1.012 73 E HN 0.162 nan 8.360 nan 0.000 0.482 74 L N 3.245 124.474 121.223 0.010 0.000 2.462 74 L HA 0.082 4.422 4.340 -0.000 0.000 0.283 74 L C 0.206 177.081 176.870 0.008 0.000 1.166 74 L CA 0.218 55.065 54.840 0.011 0.000 0.964 74 L CB -0.543 41.518 42.059 0.003 0.000 1.294 74 L HN -0.043 nan 8.230 nan 0.000 0.449 75 T N 2.416 116.977 114.554 0.011 0.000 2.849 75 T HA 0.369 4.719 4.350 -0.000 0.000 0.284 75 T C -1.623 173.081 174.700 0.008 0.000 1.004 75 T CA -1.511 60.594 62.100 0.008 0.000 1.021 75 T CB 0.712 69.585 68.868 0.009 0.000 1.013 75 T HN 0.356 nan 8.240 nan 0.000 0.527 76 P HA -0.115 nan 4.420 nan 0.000 0.216 76 P C 1.261 178.565 177.300 0.006 0.000 1.150 76 P CA 1.135 64.237 63.100 0.005 0.000 0.843 76 P CB 0.042 31.744 31.700 0.003 0.000 0.787 77 E N -0.254 119.950 120.200 0.007 0.000 2.058 77 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 77 E C 1.941 178.548 176.600 0.011 0.000 0.997 77 E CA 1.336 57.740 56.400 0.008 0.000 0.801 77 E CB -0.511 29.194 29.700 0.007 0.000 0.746 77 E HN 0.255 nan 8.360 nan 0.000 0.450 78 K N 0.325 120.734 120.400 0.014 0.000 2.026 78 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 78 K C 2.093 178.706 176.600 0.022 0.000 1.048 78 K CA 1.144 57.444 56.287 0.021 0.000 0.929 78 K CB -0.222 32.294 32.500 0.027 0.000 0.713 78 K HN 0.130 nan 8.250 nan 0.000 0.439 79 N N 0.440 119.151 118.700 0.017 0.000 2.272 79 N HA -0.153 4.586 4.740 -0.000 0.000 0.185 79 N C 1.597 177.114 175.510 0.012 0.000 1.014 79 N CA 0.758 53.817 53.050 0.015 0.000 0.870 79 N CB 0.064 38.557 38.487 0.010 0.000 0.975 79 N HN 0.168 nan 8.380 nan 0.000 0.433 80 A N 0.388 123.213 122.820 0.008 0.000 2.015 80 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 80 A C 2.322 179.909 177.584 0.004 0.000 1.163 80 A CA 0.739 52.779 52.037 0.004 0.000 0.646 80 A CB -0.395 18.606 19.000 0.002 0.000 0.806 80 A HN 0.162 nan 8.150 nan 0.000 0.448 81 V N -0.183 119.736 119.914 0.009 0.000 2.237 81 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 81 V C 2.754 178.855 176.094 0.011 0.000 1.046 81 V CA 2.569 64.875 62.300 0.010 0.000 1.007 81 V CB -1.426 30.406 31.823 0.015 0.000 0.638 81 V HN 0.597 nan 8.190 nan 0.000 0.445 82 T N 0.391 114.958 114.554 0.021 0.000 2.699 82 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 82 T C 1.816 176.522 174.700 0.010 0.000 1.036 82 T CA 2.030 64.145 62.100 0.026 0.000 1.147 82 T CB -0.386 68.506 68.868 0.039 0.000 0.862 82 T HN 0.344 nan 8.240 nan 0.000 0.446 83 I N 1.743 122.315 120.570 0.003 0.000 2.226 83 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 83 I C 2.768 178.873 176.117 -0.019 0.000 1.100 83 I CA 1.510 62.805 61.300 -0.009 0.000 1.374 83 I CB -0.408 37.586 38.000 -0.010 0.000 1.057 83 I HN 0.342 nan 8.210 nan 0.000 0.413 84 S N -1.427 114.264 115.700 -0.014 0.000 2.453 84 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 84 S C 1.724 176.311 174.600 -0.022 0.000 1.005 84 S CA 1.159 59.347 58.200 -0.020 0.000 0.949 84 S CB 0.050 63.241 63.200 -0.014 0.000 0.774 84 S HN 0.442 nan 8.310 nan 0.000 0.510 85 S N 1.114 116.804 115.700 -0.016 0.000 3.128 85 S HA 0.301 4.771 4.470 -0.000 0.000 0.171 85 S C 1.551 176.145 174.600 -0.010 0.000 0.707 85 S CA 0.327 58.518 58.200 -0.015 0.000 0.851 85 S CB -0.360 62.834 63.200 -0.010 0.000 0.872 85 S HN 0.306 nan 8.310 nan 0.000 0.724 86 K N 1.067 121.470 120.400 0.005 0.000 2.089 86 K HA -0.073 4.247 4.320 -0.000 0.000 0.210 86 K C 1.989 178.592 176.600 0.005 0.000 1.048 86 K CA 1.900 58.198 56.287 0.018 0.000 0.926 86 K CB -0.627 31.898 32.500 0.042 0.000 0.714 86 K HN 0.448 nan 8.250 nan 0.000 0.448 87 L N -1.646 119.571 121.223 -0.009 0.000 2.121 87 L HA 0.138 4.478 4.340 -0.000 0.000 0.200 87 L C 2.213 179.037 176.870 -0.076 0.000 1.132 87 L CA 1.335 56.156 54.840 -0.033 0.000 0.782 87 L CB -0.875 41.170 42.059 -0.024 0.000 0.940 87 L HN 0.334 nan 8.230 nan 0.000 0.458 88 G N -0.923 107.835 108.800 -0.071 0.000 2.422 88 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 88 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 88 G C 1.400 176.245 174.900 -0.091 0.000 1.146 88 G CA 0.667 45.711 45.100 -0.093 0.000 0.769 88 G HN 0.600 nan 8.290 nan 0.000 0.547 89 G N 0.172 108.936 108.800 -0.060 0.000 2.433 89 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 89 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 89 G C 1.787 176.658 174.900 -0.048 0.000 1.186 89 G CA 1.059 46.131 45.100 -0.047 0.000 0.779 89 G HN 0.484 nan 8.290 nan 0.000 0.543 90 Q N -0.284 119.489 119.800 -0.045 0.000 2.061 90 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 90 Q C 2.694 178.629 176.000 -0.109 0.000 0.984 90 Q CA 1.031 56.812 55.803 -0.036 0.000 0.846 90 Q CB -0.220 28.515 28.738 -0.004 0.000 0.902 90 Q HN 0.410 nan 8.270 nan 0.000 0.421 91 I N 1.499 121.937 120.570 -0.220 0.000 2.208 91 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 91 I C 1.698 177.625 176.117 -0.316 0.000 1.097 91 I CA 1.201 62.227 61.300 -0.458 0.000 1.363 91 I CB -1.263 36.342 38.000 -0.659 0.000 1.051 91 I HN 0.237 nan 8.210 nan 0.000 0.413 92 N N 1.164 119.759 118.700 -0.175 0.000 2.244 92 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 92 N C 2.031 177.545 175.510 0.006 0.000 1.016 92 N CA 0.838 53.838 53.050 -0.083 0.000 0.866 92 N CB -0.389 38.069 38.487 -0.047 0.000 0.980 92 N HN 0.358 nan 8.380 nan 0.000 0.430 93 L N 0.177 121.419 121.223 0.032 0.000 2.127 93 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 93 L C 2.052 179.019 176.870 0.160 0.000 1.089 93 L CA 0.770 55.722 54.840 0.187 0.000 0.757 93 L CB -0.346 41.815 42.059 0.169 0.000 0.899 93 L HN -0.000 nan 8.230 nan 0.000 0.434 94 V N -0.182 119.649 119.914 -0.137 0.000 2.302 94 V HA -0.220 3.900 4.120 -0.000 0.000 0.243 94 V C 2.280 178.231 176.094 -0.238 0.000 1.036 94 V CA 1.380 63.358 62.300 -0.537 0.000 1.020 94 V CB -0.361 31.111 31.823 -0.585 0.000 0.657 94 V HN 0.326 nan 8.190 nan 0.000 0.453 95 L N -0.445 120.711 121.223 -0.112 0.000 2.191 95 L HA -0.118 4.222 4.340 -0.000 0.000 0.212 95 L C 2.115 178.983 176.870 -0.003 0.000 1.103 95 L CA 1.325 56.145 54.840 -0.033 0.000 0.769 95 L CB -0.490 41.546 42.059 -0.037 0.000 0.908 95 L HN 0.304 nan 8.230 nan 0.000 0.438 96 L N -0.947 120.295 121.223 0.032 0.000 2.592 96 L HA 0.152 4.492 4.340 -0.000 0.000 0.227 96 L C 2.044 178.824 176.870 -0.149 0.000 1.127 96 L CA 0.371 55.243 54.840 0.054 0.000 0.884 96 L CB -0.166 42.009 42.059 0.193 0.000 1.065 96 L HN 0.219 nan 8.230 nan 0.000 0.457 97 G N -0.683 108.009 108.800 -0.180 0.000 2.848 97 G HA2 0.084 4.044 3.960 -0.000 0.000 0.213 97 G HA3 0.084 4.044 3.960 -0.000 0.000 0.213 97 G C 1.410 176.269 174.900 -0.068 0.000 1.101 97 G CA -0.151 44.635 45.100 -0.524 0.000 0.778 97 G HN 0.121 nan 8.290 nan 0.000 0.536 98 I N 1.452 122.134 120.570 0.187 0.000 2.151 98 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 98 I C 2.024 178.146 176.117 0.008 0.000 1.080 98 I CA 1.305 62.734 61.300 0.215 0.000 1.339 98 I CB 0.008 38.111 38.000 0.172 0.000 1.039 98 I HN -0.005 nan 8.210 nan 0.000 0.409 99 D N 0.194 120.566 120.400 -0.046 0.000 2.263 99 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 99 D C 2.079 178.321 176.300 -0.097 0.000 0.971 99 D CA 0.997 54.960 54.000 -0.062 0.000 0.867 99 D CB -0.051 40.717 40.800 -0.053 0.000 0.929 99 D HN 0.217 nan 8.370 nan 0.000 0.492 100 S N -0.426 115.165 115.700 -0.180 0.000 2.575 100 S HA 0.155 4.625 4.470 -0.000 0.000 0.215 100 S C 0.837 175.355 174.600 -0.136 0.000 0.966 100 S CA -0.181 57.918 58.200 -0.168 0.000 0.911 100 S CB 0.671 63.695 63.200 -0.293 0.000 0.780 100 S HN 0.179 nan 8.310 nan 0.000 0.514 101 L N 2.572 123.703 121.223 -0.153 0.000 2.309 101 L HA 0.371 4.711 4.340 -0.000 0.000 0.282 101 L C -0.149 176.652 176.870 -0.114 0.000 1.036 101 L CA -0.797 53.937 54.840 -0.177 0.000 0.806 101 L CB 0.875 42.754 42.059 -0.302 0.000 1.220 101 L HN 0.111 nan 8.230 nan 0.000 0.429 102 N N 1.585 120.225 118.700 -0.099 0.000 2.415 102 N HA 0.022 4.762 4.740 -0.000 0.000 0.248 102 N C -0.648 174.819 175.510 -0.072 0.000 1.271 102 N CA -0.389 52.619 53.050 -0.070 0.000 0.913 102 N CB 0.393 38.845 38.487 -0.057 0.000 1.129 102 N HN 0.434 nan 8.380 nan 0.000 0.444 103 D N 1.444 121.815 120.400 -0.049 0.000 2.548 103 D HA -0.053 4.587 4.640 -0.000 0.000 0.231 103 D C 0.733 177.004 176.300 -0.049 0.000 1.142 103 D CA 0.720 54.696 54.000 -0.042 0.000 0.866 103 D CB 0.278 41.062 40.800 -0.028 0.000 1.190 103 D HN 0.329 nan 8.370 nan 0.000 0.469 104 K N -0.475 119.898 120.400 -0.045 0.000 3.274 104 K HA -0.134 4.186 4.320 -0.000 0.000 0.300 104 K C 0.744 177.300 176.600 -0.073 0.000 1.230 104 K CA 0.936 57.195 56.287 -0.046 0.000 0.884 104 K CB -1.855 30.626 32.500 -0.033 0.000 1.242 104 K HN 0.678 nan 8.250 nan 0.000 0.467 105 G N 0.784 109.522 108.800 -0.103 0.000 2.631 105 G HA2 0.382 4.342 3.960 -0.000 0.000 0.271 105 G HA3 0.382 4.342 3.960 -0.000 0.000 0.271 105 G C 0.015 174.808 174.900 -0.177 0.000 1.302 105 G CA 0.395 45.399 45.100 -0.160 0.000 1.002 105 G HN 0.410 nan 8.290 nan 0.000 0.519 106 S N -1.743 113.808 115.700 -0.247 0.000 2.556 106 S HA 0.710 5.180 4.470 -0.000 0.000 0.271 106 S C -1.319 173.090 174.600 -0.319 0.000 1.135 106 S CA -0.890 57.191 58.200 -0.197 0.000 0.858 106 S CB 1.606 64.751 63.200 -0.092 0.000 1.114 106 S HN 0.357 nan 8.310 nan 0.000 0.468 107 F N 0.936 120.901 119.950 0.025 0.000 2.450 107 F HA 0.696 5.223 4.527 -0.000 0.000 0.332 107 F C 0.583 176.422 175.800 0.065 0.000 1.093 107 F CA -0.325 57.711 58.000 0.059 0.000 1.003 107 F CB 2.544 41.590 39.000 0.076 0.000 1.151 107 F HN 0.634 nan 8.300 nan 0.000 0.474 108 T N 4.353 119.089 114.554 0.303 0.000 2.937 108 T HA 0.580 4.930 4.350 -0.000 0.000 0.297 108 T C -1.041 173.819 174.700 0.266 0.000 0.991 108 T CA -0.487 61.750 62.100 0.227 0.000 0.990 108 T CB 1.188 70.198 68.868 0.237 0.000 0.991 108 T HN 0.099 nan 8.240 nan 0.000 0.440 109 L N 2.292 123.625 121.223 0.183 0.000 2.322 109 L HA 0.704 5.044 4.340 -0.000 0.000 0.269 109 L C 0.535 177.505 176.870 0.167 0.000 1.012 109 L CA -0.454 54.499 54.840 0.189 0.000 0.815 109 L CB 1.815 43.957 42.059 0.139 0.000 1.295 109 L HN 0.595 nan 8.230 nan 0.000 0.438 110 T N 0.507 115.185 114.554 0.208 0.000 2.795 110 T HA 0.601 4.951 4.350 -0.000 0.000 0.282 110 T C 0.532 175.316 174.700 0.141 0.000 0.980 110 T CA -0.293 61.935 62.100 0.214 0.000 1.012 110 T CB 1.300 70.347 68.868 0.299 0.000 0.936 110 T HN 0.844 nan 8.240 nan 0.000 0.457 111 T N 0.533 115.162 114.554 0.124 0.000 1.944 111 T HA 0.832 5.182 4.350 -0.000 0.000 0.177 111 T C 0.577 175.369 174.700 0.154 0.000 0.694 111 T CA -0.027 62.146 62.100 0.121 0.000 1.337 111 T CB 0.310 69.239 68.868 0.101 0.000 3.196 111 T HN 1.050 nan 8.240 nan 0.000 0.405 112 G N 0.110 109.022 108.800 0.186 0.000 2.343 112 G HA2 0.372 4.332 3.960 -0.000 0.000 0.298 112 G HA3 0.372 4.332 3.960 -0.000 0.000 0.298 112 G C -0.851 174.193 174.900 0.241 0.000 1.644 112 G CA -0.543 44.690 45.100 0.222 0.000 0.958 112 G HN 0.865 nan 8.290 nan 0.000 0.702 117 D N 1.777 122.199 120.400 0.037 0.000 2.468 117 D HA 0.254 4.894 4.640 -0.000 0.000 0.272 117 D C -2.606 173.798 176.300 0.173 0.000 1.221 117 D CA -1.698 52.338 54.000 0.061 0.000 0.860 117 D CB 1.184 41.989 40.800 0.009 0.000 1.190 117 D HN 0.035 nan 8.370 nan 0.000 0.509 118 P HA 0.324 nan 4.420 nan 0.000 0.274 118 P C 0.052 177.383 177.300 0.053 0.000 1.231 118 P CA -0.400 62.733 63.100 0.055 0.000 0.790 118 P CB 1.155 32.862 31.700 0.012 0.000 0.951 119 I N -1.734 118.799 120.570 -0.062 0.000 2.892 119 I HA 0.511 4.681 4.170 -0.000 0.000 0.306 119 I C -0.280 175.740 176.117 -0.162 0.000 1.078 119 I CA -1.625 59.594 61.300 -0.136 0.000 1.032 119 I CB 1.787 39.543 38.000 -0.407 0.000 1.229 119 I HN -0.057 nan 8.210 nan 0.000 0.435 120 V N 4.173 124.011 119.914 -0.128 0.000 2.673 120 V HA 0.059 4.179 4.120 -0.000 0.000 0.303 120 V C 0.739 176.751 176.094 -0.135 0.000 1.046 120 V CA 0.604 62.839 62.300 -0.108 0.000 1.126 120 V CB 0.294 32.070 31.823 -0.078 0.000 0.934 120 V HN 1.051 nan 8.190 nan 0.000 0.487 121 Q N 2.039 121.763 119.800 -0.126 0.000 2.342 121 Q HA -0.190 4.150 4.340 -0.000 0.000 0.196 121 Q C 1.302 177.065 176.000 -0.396 0.000 0.629 121 Q CA 1.023 56.734 55.803 -0.153 0.000 1.365 121 Q CB -1.747 27.005 28.738 0.024 0.000 1.406 121 Q HN 1.053 nan 8.270 nan 0.000 0.840 122 G N -0.436 108.124 108.800 -0.400 0.000 3.088 122 G HA2 0.397 4.357 3.960 -0.000 0.000 0.217 122 G HA3 0.397 4.357 3.960 -0.000 0.000 0.217 122 G C 1.198 175.946 174.900 -0.253 0.000 1.159 122 G CA 0.661 45.461 45.100 -0.500 0.000 0.760 122 G HN 0.410 nan 8.290 nan 0.000 0.550 123 A N 0.632 123.355 122.820 -0.162 0.000 1.933 123 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 123 A C 2.540 180.094 177.584 -0.050 0.000 1.175 123 A CA 2.144 54.133 52.037 -0.081 0.000 0.628 123 A CB -0.547 18.419 19.000 -0.056 0.000 0.814 123 A HN 0.363 nan 8.150 nan 0.000 0.444 124 S N -0.575 115.096 115.700 -0.048 0.000 2.355 124 S HA -0.002 4.468 4.470 -0.000 0.000 0.222 124 S C 2.250 176.859 174.600 0.015 0.000 1.031 124 S CA 1.452 59.649 58.200 -0.005 0.000 0.993 124 S CB -0.488 62.723 63.200 0.018 0.000 0.859 124 S HN 0.796 nan 8.310 nan 0.000 0.453 125 A N 1.952 124.779 122.820 0.012 0.000 1.883 125 A HA 0.274 4.594 4.320 -0.000 0.000 0.217 125 A C 1.500 179.113 177.584 0.048 0.000 1.186 125 A CA 1.475 53.552 52.037 0.067 0.000 0.624 125 A CB -1.489 17.578 19.000 0.111 0.000 0.822 125 A HN 0.764 nan 8.150 nan 0.000 0.444 129 N N 1.452 120.191 118.700 0.065 0.000 2.142 129 N HA -0.032 4.708 4.740 -0.000 0.000 0.186 129 N C 1.798 177.351 175.510 0.072 0.000 1.023 129 N CA 1.844 54.941 53.050 0.079 0.000 0.852 129 N CB -0.588 37.959 38.487 0.101 0.000 0.998 129 N HN 0.537 nan 8.380 nan 0.000 0.424 130 G N 0.679 109.516 108.800 0.061 0.000 2.421 130 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.216 130 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.216 130 G C 1.663 176.596 174.900 0.056 0.000 1.171 130 G CA 1.226 46.359 45.100 0.055 0.000 0.775 130 G HN 0.437 nan 8.290 nan 0.000 0.543 131 A N 0.097 122.947 122.820 0.051 0.000 1.883 131 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 131 A C 2.618 180.255 177.584 0.089 0.000 1.186 131 A CA 2.090 54.159 52.037 0.054 0.000 0.624 131 A CB -0.741 18.273 19.000 0.023 0.000 0.822 131 A HN 0.289 nan 8.150 nan 0.000 0.444 132 V N -0.427 119.532 119.914 0.076 0.000 2.358 132 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 132 V C 2.727 178.901 176.094 0.134 0.000 1.047 132 V CA 2.345 64.709 62.300 0.107 0.000 1.035 132 V CB -1.226 30.638 31.823 0.069 0.000 0.658 132 V HN 0.618 nan 8.190 nan 0.000 0.452 133 T N 0.718 115.323 114.554 0.084 0.000 2.652 133 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 133 T C 2.053 176.777 174.700 0.039 0.000 1.039 133 T CA 1.849 63.978 62.100 0.048 0.000 1.153 133 T CB -0.451 68.440 68.868 0.039 0.000 0.863 133 T HN 0.564 nan 8.240 nan 0.000 0.428 134 A N 0.774 123.629 122.820 0.058 0.000 1.930 134 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 134 A C 2.011 179.622 177.584 0.045 0.000 1.175 134 A CA 1.126 53.186 52.037 0.038 0.000 0.627 134 A CB -0.901 18.127 19.000 0.046 0.000 0.815 134 A HN 0.489 nan 8.150 nan 0.000 0.443 135 F N 1.215 121.148 119.950 -0.030 0.000 2.095 135 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 135 F C 2.435 178.205 175.800 -0.051 0.000 1.104 135 F CA 1.386 59.361 58.000 -0.041 0.000 1.232 135 F CB -0.466 38.506 39.000 -0.046 0.000 0.987 135 F HN 0.234 nan 8.300 nan 0.000 0.475 136 A N 0.188 122.930 122.820 -0.130 0.000 1.898 136 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 136 A C 2.283 179.732 177.584 -0.225 0.000 1.181 136 A CA 1.686 53.594 52.037 -0.215 0.000 0.620 136 A CB -0.870 18.117 19.000 -0.021 0.000 0.819 136 A HN 0.490 nan 8.150 nan 0.000 0.442 137 K N -0.393 119.916 120.400 -0.152 0.000 2.063 137 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 137 K C 2.301 178.807 176.600 -0.156 0.000 1.048 137 K CA 1.851 58.059 56.287 -0.132 0.000 0.928 137 K CB -0.224 32.224 32.500 -0.087 0.000 0.713 137 K HN 0.418 nan 8.250 nan 0.000 0.442 138 S N -0.660 114.920 115.700 -0.199 0.000 2.388 138 S HA 0.047 4.517 4.470 -0.000 0.000 0.223 138 S C 1.924 176.369 174.600 -0.258 0.000 1.034 138 S CA 0.769 58.854 58.200 -0.191 0.000 0.963 138 S CB -0.228 62.876 63.200 -0.159 0.000 0.827 138 S HN 0.462 nan 8.310 nan 0.000 0.481 139 A N 1.535 124.080 122.820 -0.458 0.000 1.978 139 A HA 0.104 4.424 4.320 -0.000 0.000 0.220 139 A C 2.385 179.824 177.584 -0.241 0.000 1.170 139 A CA 1.842 53.596 52.037 -0.471 0.000 0.636 139 A CB -1.284 17.201 19.000 -0.857 0.000 0.810 139 A HN 0.762 nan 8.150 nan 0.000 0.448 140 A N 0.577 123.279 122.820 -0.198 0.000 1.978 140 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 140 A C 2.026 179.564 177.584 -0.077 0.000 1.170 140 A CA 1.569 53.541 52.037 -0.107 0.000 0.636 140 A CB -0.806 18.135 19.000 -0.098 0.000 0.810 140 A HN 1.086 nan 8.150 nan 0.000 0.448 141 I N -3.835 116.682 120.570 -0.088 0.000 3.578 141 I HA 0.182 4.352 4.170 -0.000 0.000 0.295 141 I C 0.534 176.620 176.117 -0.051 0.000 1.280 141 I CA 0.166 61.430 61.300 -0.060 0.000 1.347 141 I CB -0.005 37.960 38.000 -0.058 0.000 1.051 141 I HN 0.177 nan 8.210 nan 0.000 0.460 145 R N 0.025 120.524 120.500 -0.003 0.000 3.758 145 R HA -0.028 4.312 4.340 -0.000 0.000 0.299 145 R C 0.948 177.240 176.300 -0.014 0.000 1.182 145 R CA 1.252 57.346 56.100 -0.010 0.000 0.809 145 R CB -2.235 28.056 30.300 -0.014 0.000 1.249 145 R HN 1.339 nan 8.270 nan 0.000 0.497 146 G N -0.002 108.792 108.800 -0.010 0.000 2.153 146 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.252 146 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.252 146 G C 0.311 175.202 174.900 -0.016 0.000 0.994 146 G CA 0.340 45.433 45.100 -0.012 0.000 0.698 146 G HN 0.413 nan 8.290 nan 0.000 0.521 147 I N 0.431 120.995 120.570 -0.010 0.000 2.634 147 I HA 0.316 4.486 4.170 -0.000 0.000 0.284 147 I C 1.205 177.331 176.117 0.016 0.000 1.124 147 I CA 0.019 61.312 61.300 -0.012 0.000 1.417 147 I CB 0.540 38.541 38.000 0.002 0.000 1.396 147 I HN 0.112 nan 8.210 nan 0.000 0.571 148 R N 5.961 126.468 120.500 0.012 0.000 2.787 148 R HA 0.784 5.124 4.340 -0.000 0.000 0.271 148 R C -0.965 175.391 176.300 0.093 0.000 0.993 148 R CA -1.001 55.117 56.100 0.031 0.000 0.993 148 R CB 2.459 32.766 30.300 0.011 0.000 1.155 148 R HN 0.551 nan 8.270 nan 0.000 0.486 149 I N 1.323 121.940 120.570 0.079 0.000 2.571 149 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 149 I C -1.576 174.550 176.117 0.015 0.000 1.115 149 I CA -0.526 60.847 61.300 0.122 0.000 1.045 149 I CB 1.644 39.725 38.000 0.135 0.000 1.238 149 I HN 0.617 nan 8.210 nan 0.000 0.424 150 N N 3.901 122.609 118.700 0.014 0.000 2.509 150 N HA 0.587 5.327 4.740 -0.000 0.000 0.280 150 N C -1.257 174.202 175.510 -0.085 0.000 1.306 150 N CA -0.482 52.500 53.050 -0.113 0.000 0.782 150 N CB 2.345 40.716 38.487 -0.192 0.000 1.493 150 N HN 0.631 nan 8.380 nan 0.000 0.498 151 T N -2.763 111.685 114.554 -0.178 0.000 2.924 151 T HA 0.683 5.033 4.350 -0.000 0.000 0.291 151 T C -0.653 173.934 174.700 -0.189 0.000 1.045 151 T CA -0.631 61.396 62.100 -0.122 0.000 1.015 151 T CB 1.274 70.109 68.868 -0.055 0.000 1.103 151 T HN 0.112 nan 8.240 nan 0.000 0.496 152 V N 1.796 121.586 119.914 -0.207 0.000 2.487 152 V HA 0.655 4.775 4.120 -0.000 0.000 0.298 152 V C 0.007 176.060 176.094 -0.068 0.000 1.028 152 V CA -0.778 61.379 62.300 -0.238 0.000 0.860 152 V CB 1.691 33.059 31.823 -0.758 0.000 0.991 152 V HN 1.064 nan 8.190 nan 0.000 0.427 153 S N 7.158 122.850 115.700 -0.013 0.000 2.532 153 S HA 0.539 5.009 4.470 -0.000 0.000 0.318 153 S C -2.516 172.206 174.600 0.203 0.000 1.083 153 S CA -1.413 56.858 58.200 0.118 0.000 1.131 153 S CB 0.963 64.251 63.200 0.147 0.000 0.973 153 S HN 0.597 nan 8.310 nan 0.000 0.468 154 P HA 0.231 nan 4.420 nan 0.000 0.282 154 P C -0.205 177.280 177.300 0.308 0.000 1.249 154 P CA -0.662 62.588 63.100 0.251 0.000 0.806 154 P CB 0.602 32.416 31.700 0.191 0.000 0.984 155 N N 0.910 119.796 118.700 0.310 0.000 2.288 155 N HA 0.016 4.756 4.740 -0.000 0.000 0.237 155 N C -0.333 175.170 175.510 -0.012 0.000 1.311 155 N CA -0.293 52.851 53.050 0.156 0.000 0.909 155 N CB 0.319 38.908 38.487 0.171 0.000 1.167 155 N HN 0.134 nan 8.380 nan 0.000 0.476 156 V N 1.795 121.576 119.914 -0.222 0.000 2.788 156 V HA 0.037 4.157 4.120 -0.000 0.000 0.307 156 V C 0.066 176.085 176.094 -0.126 0.000 1.069 156 V CA 0.093 62.179 62.300 -0.357 0.000 1.173 156 V CB -0.064 31.292 31.823 -0.779 0.000 0.925 156 V HN 0.358 nan 8.190 nan 0.000 0.492 157 L N 6.307 127.493 121.223 -0.062 0.000 2.326 157 L HA 0.380 4.720 4.340 -0.000 0.000 0.278 157 L C 1.451 178.334 176.870 0.021 0.000 1.092 157 L CA -0.243 54.590 54.840 -0.011 0.000 0.810 157 L CB 0.727 42.792 42.059 0.010 0.000 1.153 157 L HN 0.727 nan 8.230 nan 0.000 0.439 158 E N 1.364 121.552 120.200 -0.019 0.000 2.114 158 E HA -0.276 4.074 4.350 -0.000 0.000 0.199 158 E C 1.360 178.018 176.600 0.097 0.000 1.008 158 E CA 1.816 58.215 56.400 -0.002 0.000 0.810 158 E CB 0.146 29.821 29.700 -0.041 0.000 0.739 158 E HN 0.639 nan 8.360 nan 0.000 0.456 159 E N -0.157 120.081 120.200 0.063 0.000 2.268 159 E HA -0.063 4.287 4.350 -0.000 0.000 0.195 159 E C 1.462 178.111 176.600 0.082 0.000 0.995 159 E CA 0.796 57.234 56.400 0.064 0.000 0.836 159 E CB 0.198 29.918 29.700 0.033 0.000 0.763 159 E HN 0.010 nan 8.360 nan 0.000 0.491 160 S N -0.672 115.088 115.700 0.099 0.000 2.539 160 S HA 0.047 4.517 4.470 -0.000 0.000 0.221 160 S C 0.919 175.619 174.600 0.167 0.000 0.987 160 S CA -0.651 57.603 58.200 0.090 0.000 0.929 160 S CB -0.125 63.096 63.200 0.034 0.000 0.832 160 S HN 0.436 nan 8.310 nan 0.000 0.492 161 W N 2.656 123.950 121.300 -0.010 0.000 2.342 161 W HA -0.181 4.479 4.660 -0.000 0.000 0.297 161 W C 0.497 177.043 176.519 0.045 0.000 1.213 161 W CA 1.106 58.460 57.345 0.015 0.000 1.251 161 W CB -0.017 29.455 29.460 0.019 0.000 1.136 161 W HN 0.263 nan 8.180 nan 0.000 0.526 162 D N -0.096 120.357 120.400 0.089 0.000 2.371 162 D HA -0.120 4.520 4.640 -0.000 0.000 0.221 162 D C 1.932 178.204 176.300 -0.047 0.000 0.986 162 D CA 1.090 55.074 54.000 -0.028 0.000 0.899 162 D CB -0.032 40.791 40.800 0.037 0.000 0.902 162 D HN 0.232 nan 8.370 nan 0.000 0.530 163 K N -0.440 119.953 120.400 -0.013 0.000 2.350 163 K HA 0.141 4.461 4.320 -0.000 0.000 0.196 163 K C 1.379 178.013 176.600 0.057 0.000 1.084 163 K CA 0.170 56.463 56.287 0.011 0.000 0.967 163 K CB 0.391 32.901 32.500 0.017 0.000 0.950 163 K HN 0.061 nan 8.250 nan 0.000 0.512 164 L N 1.068 122.324 121.223 0.055 0.000 2.590 164 L HA 0.118 4.458 4.340 -0.000 0.000 0.227 164 L C 2.217 179.203 176.870 0.192 0.000 1.099 164 L CA 0.012 54.983 54.840 0.217 0.000 0.872 164 L CB 0.087 42.254 42.059 0.181 0.000 1.088 164 L HN 0.291 nan 8.230 nan 0.000 0.479 165 E N 1.979 121.989 120.200 -0.315 0.000 2.086 165 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 165 E C -0.694 175.760 176.600 -0.243 0.000 1.012 165 E CA 1.830 57.761 56.400 -0.782 0.000 0.812 165 E CB -0.888 28.026 29.700 -1.310 0.000 0.743 165 E HN 0.292 nan 8.360 nan 0.000 0.453 166 P HA -0.102 nan 4.420 nan 0.000 0.221 166 P C 0.807 177.972 177.300 -0.225 0.000 1.145 166 P CA 1.103 64.091 63.100 -0.187 0.000 0.795 166 P CB -0.273 31.277 31.700 -0.249 0.000 0.775 167 F N -3.316 116.613 119.950 -0.035 0.000 2.664 167 F HA 0.193 4.720 4.527 -0.000 0.000 0.296 167 F C 1.035 176.585 175.800 -0.416 0.000 1.125 167 F CA 0.576 58.477 58.000 -0.164 0.000 1.444 167 F CB -0.114 38.841 39.000 -0.074 0.000 1.114 167 F HN -0.218 nan 8.300 nan 0.000 0.576 168 F N 0.254 120.236 119.950 0.052 0.000 2.818 168 F HA 0.232 4.759 4.527 -0.000 0.000 0.369 168 F C 0.160 176.154 175.800 0.323 0.000 1.327 168 F CA -0.892 57.072 58.000 -0.059 0.000 1.211 168 F CB -0.184 38.701 39.000 -0.191 0.000 1.036 168 F HN -0.239 nan 8.300 nan 0.000 0.510 169 E N 0.446 120.848 120.200 0.336 0.000 2.415 169 E HA 0.302 4.652 4.350 -0.000 0.000 0.260 169 E C 1.227 178.088 176.600 0.435 0.000 1.016 169 E CA 0.944 57.532 56.400 0.315 0.000 0.924 169 E CB 0.455 30.240 29.700 0.141 0.000 0.961 169 E HN 0.650 nan 8.360 nan 0.000 0.459 170 G N 3.272 112.337 108.800 0.441 0.000 2.179 170 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 170 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 170 G C 0.063 175.154 174.900 0.319 0.000 0.977 170 G CA -0.320 44.971 45.100 0.317 0.000 0.641 170 G HN 0.486 nan 8.290 nan 0.000 0.533 171 F N -0.730 119.408 119.950 0.313 0.000 2.403 171 F HA 0.611 5.138 4.527 -0.000 0.000 0.320 171 F C 0.703 176.510 175.800 0.012 0.000 1.176 171 F CA -0.678 57.446 58.000 0.207 0.000 1.206 171 F CB 0.878 40.079 39.000 0.336 0.000 1.235 171 F HN 0.066 nan 8.300 nan 0.000 0.565 172 L N 5.329 126.593 121.223 0.068 0.000 2.318 172 L HA 0.483 4.823 4.340 -0.000 0.000 0.277 172 L C -2.325 174.415 176.870 -0.217 0.000 1.008 172 L CA -2.143 52.604 54.840 -0.156 0.000 0.846 172 L CB 0.583 42.588 42.059 -0.090 0.000 1.220 172 L HN 0.196 nan 8.230 nan 0.000 0.423 173 P HA 0.231 nan 4.420 nan 0.000 0.272 173 P C -0.991 176.191 177.300 -0.197 0.000 1.240 173 P CA -0.225 62.657 63.100 -0.363 0.000 0.791 173 P CB 1.130 32.482 31.700 -0.580 0.000 0.978 174 V N -2.923 116.934 119.914 -0.095 0.000 2.815 174 V HA 0.619 4.739 4.120 -0.000 0.000 0.314 174 V C -2.758 173.319 176.094 -0.028 0.000 1.064 174 V CA -3.229 59.047 62.300 -0.039 0.000 0.952 174 V CB 1.264 33.100 31.823 0.023 0.000 1.020 174 V HN 0.304 nan 8.190 nan 0.000 0.439 175 P HA 0.305 nan 4.420 nan 0.000 0.271 175 P C 0.758 178.069 177.300 0.017 0.000 1.216 175 P CA 0.266 63.364 63.100 -0.004 0.000 0.771 175 P CB 1.250 32.947 31.700 -0.005 0.000 0.864 176 A N 4.107 126.939 122.820 0.020 0.000 1.958 176 A HA -0.253 4.067 4.320 -0.000 0.000 0.221 176 A C 2.121 179.727 177.584 0.038 0.000 1.178 176 A CA 2.439 54.494 52.037 0.031 0.000 0.642 176 A CB -1.662 17.347 19.000 0.015 0.000 0.816 176 A HN 0.561 nan 8.150 nan 0.000 0.453 177 A N -0.721 122.114 122.820 0.024 0.000 1.969 177 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 177 A C 2.107 179.712 177.584 0.035 0.000 1.169 177 A CA 1.873 53.925 52.037 0.025 0.000 0.635 177 A CB -0.383 18.624 19.000 0.012 0.000 0.810 177 A HN 0.585 nan 8.150 nan 0.000 0.445 178 K N -0.142 120.278 120.400 0.033 0.000 2.057 178 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 178 K C 1.762 178.398 176.600 0.060 0.000 1.050 178 K CA 1.451 57.757 56.287 0.033 0.000 0.935 178 K CB -0.198 32.314 32.500 0.020 0.000 0.715 178 K HN 0.250 nan 8.250 nan 0.000 0.439 179 V N 1.482 121.452 119.914 0.093 0.000 2.343 179 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 179 V C 2.446 178.704 176.094 0.273 0.000 1.051 179 V CA 1.930 64.329 62.300 0.166 0.000 1.036 179 V CB -0.815 31.128 31.823 0.200 0.000 0.654 179 V HN 0.453 nan 8.190 nan 0.000 0.451 180 A N 0.055 123.000 122.820 0.209 0.000 1.986 180 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 180 A C 2.377 180.092 177.584 0.218 0.000 1.171 180 A CA 1.888 54.053 52.037 0.213 0.000 0.640 180 A CB -0.535 18.510 19.000 0.075 0.000 0.811 180 A HN 0.540 nan 8.150 nan 0.000 0.451 181 R N -0.703 119.872 120.500 0.125 0.000 2.120 181 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 181 R C 2.391 178.712 176.300 0.036 0.000 1.123 181 R CA 1.161 57.300 56.100 0.065 0.000 0.975 181 R CB -0.400 29.907 30.300 0.012 0.000 0.866 181 R HN 0.531 nan 8.270 nan 0.000 0.446 182 A N 0.416 123.253 122.820 0.028 0.000 1.968 182 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 182 A C 1.805 179.333 177.584 -0.093 0.000 1.169 182 A CA 0.832 52.791 52.037 -0.131 0.000 0.638 182 A CB -0.437 18.484 19.000 -0.131 0.000 0.812 182 A HN 0.165 nan 8.150 nan 0.000 0.446 183 F N 0.142 120.121 119.950 0.049 0.000 2.102 183 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 183 F C 2.382 178.232 175.800 0.083 0.000 1.105 183 F CA 1.822 59.871 58.000 0.082 0.000 1.239 183 F CB -0.304 38.742 39.000 0.076 0.000 0.991 183 F HN 0.349 nan 8.300 nan 0.000 0.474 184 E N 0.727 121.092 120.200 0.274 0.000 2.085 184 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 184 E C 2.303 179.036 176.600 0.221 0.000 0.994 184 E CA 1.355 57.927 56.400 0.286 0.000 0.801 184 E CB -0.139 29.694 29.700 0.221 0.000 0.743 184 E HN 0.328 nan 8.360 nan 0.000 0.453 185 K N 0.177 120.604 120.400 0.045 0.000 2.044 185 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 185 K C 2.341 178.937 176.600 -0.006 0.000 1.049 185 K CA 1.594 57.834 56.287 -0.079 0.000 0.927 185 K CB -0.262 32.000 32.500 -0.396 0.000 0.713 185 K HN 0.004 nan 8.250 nan 0.000 0.443 186 S N -0.202 115.536 115.700 0.064 0.000 2.368 186 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 186 S C 1.884 176.526 174.600 0.071 0.000 1.029 186 S CA 1.303 59.617 58.200 0.189 0.000 0.988 186 S CB -0.110 63.222 63.200 0.220 0.000 0.838 186 S HN 0.205 nan 8.310 nan 0.000 0.462 187 V N 0.391 120.316 119.914 0.018 0.000 2.323 187 V HA -0.015 4.105 4.120 -0.000 0.000 0.244 187 V C 1.854 177.720 176.094 -0.380 0.000 1.041 187 V CA 1.706 63.877 62.300 -0.216 0.000 1.025 187 V CB -0.732 30.887 31.823 -0.339 0.000 0.656 187 V HN 0.524 nan 8.190 nan 0.000 0.451 188 F N 0.237 120.204 119.950 0.028 0.000 2.746 188 F HA 0.433 4.960 4.527 -0.000 0.000 0.297 188 F C 1.646 177.451 175.800 0.008 0.000 1.113 188 F CA 0.166 58.174 58.000 0.013 0.000 1.367 188 F CB -0.502 38.502 39.000 0.006 0.000 1.111 188 F HN 0.158 nan 8.300 nan 0.000 0.590 189 G N -0.435 108.442 108.800 0.129 0.000 2.535 189 G HA2 0.451 4.411 3.960 -0.000 0.000 0.282 189 G HA3 0.451 4.411 3.960 -0.000 0.000 0.282 189 G C 0.351 175.288 174.900 0.061 0.000 1.350 189 G CA 0.069 45.220 45.100 0.085 0.000 1.039 189 G HN 0.196 nan 8.290 nan 0.000 0.509 190 A N -1.204 121.650 122.820 0.057 0.000 2.589 190 A HA 0.418 4.738 4.320 -0.000 0.000 0.283 190 A C 0.716 178.327 177.584 0.046 0.000 1.187 190 A CA -0.133 51.929 52.037 0.041 0.000 0.957 190 A CB 0.133 19.152 19.000 0.032 0.000 1.175 190 A HN 0.542 nan 8.150 nan 0.000 0.532 191 Q N -0.501 119.346 119.800 0.078 0.000 2.221 191 Q HA 0.593 4.933 4.340 -0.000 0.000 0.242 191 Q C -0.485 175.542 176.000 0.044 0.000 0.940 191 Q CA -0.144 55.704 55.803 0.076 0.000 0.896 191 Q CB 1.508 30.333 28.738 0.145 0.000 1.226 191 Q HN 0.209 nan 8.270 nan 0.000 0.463 192 T N -1.369 113.185 114.554 -0.000 0.000 2.900 192 T HA 0.510 4.860 4.350 -0.000 0.000 0.303 192 T C 0.144 174.798 174.700 -0.076 0.000 1.142 192 T CA 0.447 62.528 62.100 -0.032 0.000 1.007 192 T CB 1.202 70.060 68.868 -0.017 0.000 1.156 192 T HN 0.831 nan 8.240 nan 0.000 0.490 193 G N 2.420 111.159 108.800 -0.102 0.000 2.155 193 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.257 193 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.257 193 G C -0.064 174.734 174.900 -0.170 0.000 0.983 193 G CA 0.408 45.434 45.100 -0.124 0.000 0.676 193 G HN 0.701 nan 8.290 nan 0.000 0.528 194 E N 0.086 120.126 120.200 -0.267 0.000 2.283 194 E HA 0.546 4.896 4.350 -0.000 0.000 0.267 194 E C -0.141 176.151 176.600 -0.512 0.000 1.045 194 E CA -0.196 55.955 56.400 -0.415 0.000 0.884 194 E CB 1.668 30.982 29.700 -0.643 0.000 1.106 194 E HN 0.205 nan 8.360 nan 0.000 0.408 195 S N 1.868 117.317 115.700 -0.419 0.000 2.566 195 S HA 0.325 4.795 4.470 -0.000 0.000 0.324 195 S C -1.341 173.087 174.600 -0.287 0.000 1.081 195 S CA -0.639 57.370 58.200 -0.317 0.000 1.105 195 S CB -0.118 62.996 63.200 -0.143 0.000 0.981 195 S HN 0.266 nan 8.310 nan 0.000 0.464 196 Y N 3.862 124.079 120.300 -0.138 0.000 2.535 196 Y HA 0.321 4.871 4.550 -0.000 0.000 0.349 196 Y C 0.858 176.617 175.900 -0.234 0.000 0.992 196 Y CA -0.778 57.221 58.100 -0.169 0.000 1.248 196 Y CB 0.335 38.693 38.460 -0.170 0.000 1.124 196 Y HN 0.554 nan 8.280 nan 0.000 0.520 197 Q N 2.097 121.787 119.800 -0.184 0.000 2.286 197 Q HA 0.481 4.821 4.340 -0.000 0.000 0.257 197 Q C -0.739 175.003 176.000 -0.431 0.000 0.941 197 Q CA -0.531 54.919 55.803 -0.588 0.000 0.912 197 Q CB 1.486 29.604 28.738 -1.034 0.000 1.192 197 Q HN 0.403 nan 8.270 nan 0.000 0.410 198 V N 4.378 124.098 119.914 -0.323 0.000 2.276 198 V HA 0.275 4.395 4.120 -0.000 0.000 0.268 198 V C -1.047 175.133 176.094 0.144 0.000 1.032 198 V CA -0.639 61.619 62.300 -0.071 0.000 0.810 198 V CB -0.602 31.232 31.823 0.018 0.000 1.060 198 V HN 0.630 nan 8.190 nan 0.000 0.446 199 Y N 0.000 120.326 120.300 0.043 0.000 2.660 199 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 199 Y CA 0.000 58.130 58.100 0.050 0.000 1.940 199 Y CB 0.000 38.494 38.460 0.056 0.000 1.050 199 Y HN 0.000 nan 8.280 nan 0.000 0.758