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 2i2w_1_D DATA FIRST_RESID 1 DATA SEQUENCE MYQDLIRNEL NEAAETLANF LKDDANIHAI QRAAVLLADS FKAGGKVLSC DATA SEQUENCE GNGGSHCDAM HFAEELTGRY RENRPGYPAI AISXXXXXXX XXXXXXXNDI DATA SEQUENCE FSRYVEAVGR EGDVLLGIST SGNSANVIKA IAAAREKGMK VITLTGKDGG DATA SEQUENCE KMAGTADIEI RVPHFGYADR IQEIHIKVIH ILIQLIEKEM VK 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 0.000 176.132 176.300 -0.281 0.000 1.140 1 M CA 0.000 55.110 55.300 -0.317 0.000 0.988 1 M CB 0.000 32.331 32.600 -0.448 0.000 1.302 2 Y N -0.369 119.932 120.300 0.002 0.000 4.762 2 Y HA -0.342 4.208 4.550 0.000 0.000 0.299 2 Y C 1.210 177.111 175.900 0.002 0.000 0.852 2 Y CA 0.813 58.914 58.100 0.001 0.000 1.577 2 Y CB -1.251 37.209 38.460 -0.001 0.000 0.910 2 Y HN 0.686 nan 8.280 nan 0.000 0.431 3 Q N 0.895 120.786 119.800 0.153 0.000 2.152 3 Q HA -0.212 4.128 4.340 0.000 0.000 0.206 3 Q C 1.183 177.226 176.000 0.071 0.000 0.985 3 Q CA 2.021 57.878 55.803 0.089 0.000 0.863 3 Q CB -0.086 28.683 28.738 0.052 0.000 0.904 3 Q HN 0.503 nan 8.270 nan 0.000 0.422 4 D N 0.311 120.755 120.400 0.073 0.000 2.137 4 D HA -0.092 4.548 4.640 0.000 0.000 0.202 4 D C 1.862 178.201 176.300 0.065 0.000 0.970 4 D CA 0.438 54.473 54.000 0.058 0.000 0.837 4 D CB -0.157 40.673 40.800 0.049 0.000 0.981 4 D HN 0.182 nan 8.370 nan 0.000 0.475 5 L N 0.886 122.164 121.223 0.092 0.000 2.012 5 L HA -0.187 4.153 4.340 0.000 0.000 0.210 5 L C 2.307 179.202 176.870 0.042 0.000 1.073 5 L CA 1.172 56.055 54.840 0.072 0.000 0.748 5 L CB -0.241 41.870 42.059 0.087 0.000 0.891 5 L HN -0.043 nan 8.230 nan 0.000 0.431 6 I N -0.273 120.324 120.570 0.044 0.000 2.151 6 I HA -0.377 3.793 4.170 0.000 0.000 0.243 6 I C 2.766 178.896 176.117 0.022 0.000 1.080 6 I CA 1.628 62.942 61.300 0.022 0.000 1.339 6 I CB -0.415 37.602 38.000 0.028 0.000 1.039 6 I HN 0.278 nan 8.210 nan 0.000 0.409 7 R N 0.226 120.745 120.500 0.032 0.000 2.090 7 R HA -0.152 4.188 4.340 0.000 0.000 0.228 7 R C 2.138 178.454 176.300 0.027 0.000 1.110 7 R CA 1.589 57.706 56.100 0.027 0.000 0.973 7 R CB -0.496 29.821 30.300 0.029 0.000 0.869 7 R HN 0.371 nan 8.270 nan 0.000 0.440 8 N N 1.012 119.732 118.700 0.033 0.000 2.043 8 N HA -0.202 4.538 4.740 0.000 0.000 0.193 8 N C 1.587 177.118 175.510 0.035 0.000 1.037 8 N CA 1.567 54.640 53.050 0.037 0.000 0.851 8 N CB 0.039 38.552 38.487 0.044 0.000 1.027 8 N HN 0.081 nan 8.380 nan 0.000 0.422 9 E N 0.364 120.580 120.200 0.028 0.000 2.077 9 E HA -0.132 4.218 4.350 0.000 0.000 0.193 9 E C 2.210 178.815 176.600 0.008 0.000 0.989 9 E CA 0.709 57.120 56.400 0.020 0.000 0.800 9 E CB -0.471 29.230 29.700 0.003 0.000 0.746 9 E HN 0.494 nan 8.360 nan 0.000 0.452 10 L N 1.270 122.496 121.223 0.006 0.000 2.042 10 L HA -0.212 4.128 4.340 0.000 0.000 0.210 10 L C 2.172 179.047 176.870 0.010 0.000 1.076 10 L CA 1.077 55.919 54.840 0.003 0.000 0.749 10 L CB -0.562 41.500 42.059 0.005 0.000 0.893 10 L HN 0.091 nan 8.230 nan 0.000 0.432 11 N N -0.157 118.554 118.700 0.019 0.000 2.188 11 N HA -0.206 4.534 4.740 0.000 0.000 0.184 11 N C 1.805 177.333 175.510 0.030 0.000 1.018 11 N CA 1.108 54.173 53.050 0.025 0.000 0.858 11 N CB -0.046 38.459 38.487 0.029 0.000 0.989 11 N HN 0.443 nan 8.380 nan 0.000 0.426 12 E N 0.748 120.968 120.200 0.033 0.000 2.110 12 E HA -0.091 4.259 4.350 0.000 0.000 0.193 12 E C 1.760 178.367 176.600 0.012 0.000 0.988 12 E CA 0.842 57.269 56.400 0.046 0.000 0.804 12 E CB 0.060 29.797 29.700 0.061 0.000 0.745 12 E HN 0.292 nan 8.360 nan 0.000 0.458 13 A N 1.187 123.999 122.820 -0.014 0.000 1.902 13 A HA -0.094 4.226 4.320 0.000 0.000 0.217 13 A C 2.376 179.953 177.584 -0.012 0.000 1.181 13 A CA 1.717 53.728 52.037 -0.044 0.000 0.623 13 A CB -0.689 18.284 19.000 -0.045 0.000 0.818 13 A HN 0.402 nan 8.150 nan 0.000 0.443 14 A N -0.144 122.681 122.820 0.009 0.000 1.898 14 A HA -0.162 4.158 4.320 0.000 0.000 0.216 14 A C 1.894 179.502 177.584 0.040 0.000 1.181 14 A CA 1.646 53.698 52.037 0.025 0.000 0.620 14 A CB -0.564 18.452 19.000 0.026 0.000 0.819 14 A HN 0.623 nan 8.150 nan 0.000 0.442 15 E N -0.813 119.415 120.200 0.045 0.000 2.085 15 E HA -0.144 4.206 4.350 0.000 0.000 0.194 15 E C 2.057 178.707 176.600 0.083 0.000 0.994 15 E CA 1.700 58.139 56.400 0.065 0.000 0.801 15 E CB -0.293 29.450 29.700 0.072 0.000 0.743 15 E HN 0.608 nan 8.360 nan 0.000 0.453 16 T N 1.410 116.002 114.554 0.064 0.000 2.737 16 T HA -0.121 4.229 4.350 0.000 0.000 0.265 16 T C 1.780 176.540 174.700 0.100 0.000 1.038 16 T CA 0.721 62.863 62.100 0.070 0.000 1.144 16 T CB -0.229 68.610 68.868 -0.048 0.000 0.866 16 T HN 0.032 nan 8.240 nan 0.000 0.434 17 L N 1.702 122.968 121.223 0.072 0.000 2.042 17 L HA 0.026 4.366 4.340 0.000 0.000 0.210 17 L C 2.538 179.505 176.870 0.162 0.000 1.076 17 L CA 1.925 56.841 54.840 0.127 0.000 0.749 17 L CB -1.193 40.913 42.059 0.078 0.000 0.893 17 L HN 0.227 nan 8.230 nan 0.000 0.432 18 A N -0.594 122.292 122.820 0.110 0.000 1.898 18 A HA -0.177 4.143 4.320 0.000 0.000 0.216 18 A C 2.046 179.690 177.584 0.101 0.000 1.181 18 A CA 1.696 53.787 52.037 0.090 0.000 0.620 18 A CB -0.686 18.354 19.000 0.067 0.000 0.819 18 A HN 0.591 nan 8.150 nan 0.000 0.442 19 N N -1.193 117.582 118.700 0.124 0.000 2.331 19 N HA -0.068 4.672 4.740 0.000 0.000 0.180 19 N C 1.325 176.932 175.510 0.161 0.000 1.019 19 N CA 1.071 54.197 53.050 0.127 0.000 0.881 19 N CB -0.493 38.083 38.487 0.148 0.000 0.972 19 N HN 0.524 nan 8.380 nan 0.000 0.435 20 F N 1.940 121.919 119.950 0.048 0.000 2.113 20 F HA -0.034 4.493 4.527 0.000 0.000 0.297 20 F C 2.034 177.859 175.800 0.041 0.000 1.103 20 F CA 0.750 58.776 58.000 0.044 0.000 1.248 20 F CB -0.511 38.509 39.000 0.034 0.000 0.999 20 F HN -0.006 nan 8.300 nan 0.000 0.475 21 L N 1.339 122.567 121.223 0.009 0.000 2.217 21 L HA -0.069 4.271 4.340 0.000 0.000 0.211 21 L C 2.249 179.062 176.870 -0.094 0.000 1.107 21 L CA 1.987 56.765 54.840 -0.103 0.000 0.783 21 L CB -1.150 40.928 42.059 0.033 0.000 0.919 21 L HN 0.260 nan 8.230 nan 0.000 0.442 22 K N -0.604 119.774 120.400 -0.037 0.000 2.365 22 K HA -0.127 4.193 4.320 0.000 0.000 0.199 22 K C 0.195 176.766 176.600 -0.048 0.000 1.045 22 K CA 0.848 57.118 56.287 -0.028 0.000 0.962 22 K CB -0.416 32.088 32.500 0.007 0.000 0.759 22 K HN 0.372 nan 8.250 nan 0.000 0.469 23 D N 1.648 121.999 120.400 -0.082 0.000 2.347 23 D HA 0.054 4.694 4.640 0.000 0.000 0.235 23 D C -0.191 176.047 176.300 -0.104 0.000 1.149 23 D CA -0.387 53.570 54.000 -0.070 0.000 0.850 23 D CB 1.396 42.164 40.800 -0.053 0.000 1.061 23 D HN -0.006 nan 8.370 nan 0.000 0.487 24 D N 3.030 123.391 120.400 -0.064 0.000 2.133 24 D HA -0.200 4.440 4.640 0.000 0.000 0.195 24 D C 1.864 178.150 176.300 -0.024 0.000 0.997 24 D CA 1.675 55.645 54.000 -0.050 0.000 0.840 24 D CB -0.136 40.640 40.800 -0.040 0.000 0.947 24 D HN 0.567 nan 8.370 nan 0.000 0.452 25 A N 0.432 123.243 122.820 -0.014 0.000 1.986 25 A HA -0.289 4.031 4.320 0.000 0.000 0.220 25 A C 1.905 179.488 177.584 -0.001 0.000 1.171 25 A CA 1.979 54.031 52.037 0.025 0.000 0.640 25 A CB -0.849 18.165 19.000 0.025 0.000 0.811 25 A HN 0.359 nan 8.150 nan 0.000 0.451 26 N N -0.515 118.122 118.700 -0.105 0.000 2.250 26 N HA -0.027 4.713 4.740 0.000 0.000 0.181 26 N C 1.432 176.832 175.510 -0.184 0.000 1.017 26 N CA 0.973 53.901 53.050 -0.205 0.000 0.866 26 N CB -0.107 38.010 38.487 -0.617 0.000 0.985 26 N HN 0.319 nan 8.380 nan 0.000 0.429 27 I N 1.126 121.594 120.570 -0.169 0.000 2.226 27 I HA -0.248 3.922 4.170 0.000 0.000 0.245 27 I C 2.201 178.332 176.117 0.023 0.000 1.100 27 I CA 1.552 62.807 61.300 -0.075 0.000 1.374 27 I CB -1.451 36.518 38.000 -0.052 0.000 1.057 27 I HN 0.354 nan 8.210 nan 0.000 0.413 28 H N 0.901 119.939 119.070 -0.054 0.000 2.395 28 H HA -0.026 4.530 4.556 0.000 0.000 0.299 28 H C 2.147 177.464 175.328 -0.018 0.000 1.070 28 H CA 1.241 57.271 56.048 -0.029 0.000 1.356 28 H CB 0.618 30.363 29.762 -0.028 0.000 1.401 28 H HN 0.253 nan 8.280 nan 0.000 0.524 29 A N 1.168 123.942 122.820 -0.077 0.000 1.902 29 A HA -0.110 4.210 4.320 0.000 0.000 0.217 29 A C 2.528 180.060 177.584 -0.086 0.000 1.181 29 A CA 1.157 53.133 52.037 -0.103 0.000 0.623 29 A CB -0.670 18.320 19.000 -0.018 0.000 0.818 29 A HN 0.411 nan 8.150 nan 0.000 0.443 30 I N -0.676 119.877 120.570 -0.028 0.000 2.179 30 I HA -0.321 3.849 4.170 0.000 0.000 0.242 30 I C 2.830 178.930 176.117 -0.027 0.000 1.088 30 I CA 1.919 63.225 61.300 0.009 0.000 1.357 30 I CB -0.361 37.677 38.000 0.063 0.000 1.051 30 I HN 0.548 nan 8.210 nan 0.000 0.409 31 Q N 1.148 120.917 119.800 -0.052 0.000 2.050 31 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 31 Q C 2.396 178.331 176.000 -0.107 0.000 0.980 31 Q CA 1.577 57.348 55.803 -0.053 0.000 0.840 31 Q CB 0.014 28.732 28.738 -0.033 0.000 0.898 31 Q HN 0.404 nan 8.270 nan 0.000 0.424 32 R N -0.082 120.293 120.500 -0.208 0.000 2.096 32 R HA -0.098 4.242 4.340 0.000 0.000 0.235 32 R C 2.369 178.595 176.300 -0.123 0.000 1.127 32 R CA 1.016 56.998 56.100 -0.196 0.000 0.968 32 R CB -0.476 29.665 30.300 -0.265 0.000 0.861 32 R HN 0.322 nan 8.270 nan 0.000 0.440 33 A N 1.676 124.434 122.820 -0.103 0.000 1.883 33 A HA -0.154 4.166 4.320 0.000 0.000 0.217 33 A C 2.436 179.980 177.584 -0.067 0.000 1.186 33 A CA 1.875 53.865 52.037 -0.078 0.000 0.624 33 A CB -0.641 18.324 19.000 -0.059 0.000 0.822 33 A HN 0.400 nan 8.150 nan 0.000 0.444 34 A N -0.746 122.048 122.820 -0.044 0.000 1.898 34 A HA 0.045 4.365 4.320 0.000 0.000 0.216 34 A C 2.222 179.760 177.584 -0.077 0.000 1.181 34 A CA 1.664 53.681 52.037 -0.032 0.000 0.620 34 A CB -0.913 18.090 19.000 0.006 0.000 0.819 34 A HN 0.397 nan 8.150 nan 0.000 0.442 35 V N -0.203 119.667 119.914 -0.073 0.000 2.332 35 V HA -0.234 3.886 4.120 0.000 0.000 0.248 35 V C 2.496 178.525 176.094 -0.107 0.000 1.055 35 V CA 2.019 64.272 62.300 -0.078 0.000 1.038 35 V CB -0.732 31.055 31.823 -0.059 0.000 0.651 35 V HN 0.609 nan 8.190 nan 0.000 0.450 36 L N -0.668 120.487 121.223 -0.113 0.000 2.156 36 L HA -0.030 4.310 4.340 0.000 0.000 0.208 36 L C 2.100 178.850 176.870 -0.200 0.000 1.095 36 L CA 1.615 56.379 54.840 -0.128 0.000 0.770 36 L CB -0.474 41.522 42.059 -0.106 0.000 0.914 36 L HN 0.185 nan 8.230 nan 0.000 0.439 37 L N -0.452 120.623 121.223 -0.246 0.000 1.994 37 L HA -0.185 4.155 4.340 0.000 0.000 0.208 37 L C 2.715 179.133 176.870 -0.753 0.000 1.071 37 L CA 1.345 55.897 54.840 -0.481 0.000 0.745 37 L CB -1.012 40.835 42.059 -0.354 0.000 0.892 37 L HN 0.365 nan 8.230 nan 0.000 0.431 38 A N -0.258 122.295 122.820 -0.446 0.000 1.908 38 A HA -0.248 4.072 4.320 0.000 0.000 0.218 38 A C 1.952 179.417 177.584 -0.200 0.000 1.181 38 A CA 2.122 53.981 52.037 -0.296 0.000 0.627 38 A CB -0.570 18.344 19.000 -0.143 0.000 0.818 38 A HN 0.368 nan 8.150 nan 0.000 0.445 39 D N -0.246 120.052 120.400 -0.170 0.000 2.117 39 D HA -0.063 4.577 4.640 0.000 0.000 0.198 39 D C 2.363 178.612 176.300 -0.084 0.000 0.982 39 D CA 1.473 55.416 54.000 -0.096 0.000 0.828 39 D CB -0.321 40.430 40.800 -0.081 0.000 0.967 39 D HN 0.384 nan 8.370 nan 0.000 0.464 40 S N 0.506 116.119 115.700 -0.146 0.000 2.353 40 S HA -0.155 4.315 4.470 0.000 0.000 0.222 40 S C 1.825 176.455 174.600 0.050 0.000 1.035 40 S CA 0.766 58.917 58.200 -0.083 0.000 1.025 40 S CB -0.404 62.701 63.200 -0.159 0.000 0.902 40 S HN 0.171 nan 8.310 nan 0.000 0.440 41 F N 1.854 121.767 119.950 -0.060 0.000 2.095 41 F HA -0.060 4.467 4.527 0.000 0.000 0.298 41 F C 2.199 177.949 175.800 -0.083 0.000 1.104 41 F CA 0.679 58.625 58.000 -0.089 0.000 1.232 41 F CB -1.050 37.841 39.000 -0.182 0.000 0.987 41 F HN 0.174 nan 8.300 nan 0.000 0.475 42 K N -0.171 120.290 120.400 0.101 0.000 2.152 42 K HA -0.089 4.231 4.320 0.000 0.000 0.206 42 K C 1.978 178.599 176.600 0.034 0.000 1.048 42 K CA 1.240 57.550 56.287 0.039 0.000 0.933 42 K CB -0.391 32.112 32.500 0.006 0.000 0.721 42 K HN 0.201 nan 8.250 nan 0.000 0.447 43 A N 0.043 122.885 122.820 0.037 0.000 2.238 43 A HA 0.211 4.531 4.320 0.000 0.000 0.208 43 A C 1.263 178.872 177.584 0.041 0.000 1.177 43 A CA 0.769 52.823 52.037 0.028 0.000 0.804 43 A CB -0.165 18.844 19.000 0.015 0.000 0.823 43 A HN 0.411 nan 8.150 nan 0.000 0.482 44 G N -2.115 106.723 108.800 0.063 0.000 2.144 44 G HA2 0.001 3.961 3.960 0.000 0.000 0.218 44 G HA3 0.001 3.961 3.960 0.000 0.000 0.218 44 G C 0.624 175.573 174.900 0.082 0.000 0.988 44 G CA 0.179 45.313 45.100 0.056 0.000 0.659 44 G HN 1.305 nan 8.290 nan 0.000 0.522 45 G N -0.345 108.530 108.800 0.125 0.000 2.522 45 G HA2 0.766 4.726 3.960 0.000 0.000 0.304 45 G HA3 0.766 4.726 3.960 0.000 0.000 0.304 45 G C -0.021 175.021 174.900 0.236 0.000 1.210 45 G CA -0.003 45.181 45.100 0.139 0.000 0.960 45 G HN 0.961 nan 8.290 nan 0.000 0.497 46 K N -2.038 118.494 120.400 0.220 0.000 2.433 46 K HA 0.747 5.067 4.320 0.000 0.000 0.252 46 K C -1.698 175.079 176.600 0.294 0.000 1.015 46 K CA -0.952 55.512 56.287 0.295 0.000 0.860 46 K CB 2.363 34.981 32.500 0.197 0.000 1.359 46 K HN 0.468 nan 8.250 nan 0.000 0.452 47 V N 2.543 122.680 119.914 0.371 0.000 2.495 47 V HA 0.460 4.580 4.120 0.000 0.000 0.298 47 V C -1.297 174.938 176.094 0.236 0.000 1.031 47 V CA -0.948 61.523 62.300 0.286 0.000 0.871 47 V CB 1.231 33.281 31.823 0.379 0.000 0.988 47 V HN 0.681 nan 8.190 nan 0.000 0.432 48 L N 6.777 128.091 121.223 0.152 0.000 2.282 48 L HA 0.668 5.008 4.340 0.000 0.000 0.288 48 L C 0.120 177.001 176.870 0.018 0.000 1.033 48 L CA -0.257 54.646 54.840 0.104 0.000 0.807 48 L CB 1.900 44.030 42.059 0.119 0.000 1.209 48 L HN 0.813 nan 8.230 nan 0.000 0.423 49 S N 1.848 117.535 115.700 -0.022 0.000 2.532 49 S HA 0.844 5.314 4.470 0.000 0.000 0.301 49 S C -0.492 173.954 174.600 -0.258 0.000 1.083 49 S CA -0.761 57.360 58.200 -0.132 0.000 1.025 49 S CB 1.962 65.129 63.200 -0.056 0.000 1.056 49 S HN 0.819 nan 8.310 nan 0.000 0.494 50 C N -0.530 118.538 119.300 -0.387 0.000 3.239 50 C HA 1.040 5.500 4.460 0.000 0.000 0.329 50 C C 0.020 174.732 174.990 -0.462 0.000 1.252 50 C CA 0.069 58.671 59.018 -0.694 0.000 1.323 50 C CB 0.831 27.642 27.740 -1.549 0.000 1.663 50 C HN 1.581 nan 8.230 nan 0.000 0.487 51 G N 1.791 110.446 108.800 -0.241 0.000 2.547 51 G HA2 0.569 4.529 3.960 0.000 0.000 0.291 51 G HA3 0.569 4.529 3.960 0.000 0.000 0.291 51 G C -2.170 172.896 174.900 0.277 0.000 1.471 51 G CA -0.626 44.499 45.100 0.042 0.000 0.798 51 G HN 0.919 nan 8.290 nan 0.000 0.504 52 N N -0.015 118.830 118.700 0.242 0.000 2.456 52 N HA 0.615 5.355 4.740 0.000 0.000 0.296 52 N C 0.996 176.587 175.510 0.135 0.000 1.102 52 N CA 0.690 53.853 53.050 0.190 0.000 0.924 52 N CB 1.842 40.409 38.487 0.133 0.000 1.186 52 N HN 1.513 nan 8.380 nan 0.000 0.492 53 G N 1.585 110.448 108.800 0.105 0.000 2.561 53 G HA2 -0.359 3.601 3.960 0.000 0.000 0.289 53 G HA3 -0.359 3.601 3.960 0.000 0.000 0.289 53 G C 0.974 175.933 174.900 0.099 0.000 1.169 53 G CA 0.407 45.553 45.100 0.077 0.000 0.980 53 G HN 0.699 nan 8.290 nan 0.000 0.550 54 G N -0.528 108.308 108.800 0.061 0.000 2.471 54 G HA2 0.147 4.107 3.960 0.000 0.000 0.219 54 G HA3 0.147 4.107 3.960 0.000 0.000 0.219 54 G C 2.001 176.934 174.900 0.055 0.000 1.125 54 G CA 2.007 47.135 45.100 0.047 0.000 0.775 54 G HN 1.082 nan 8.290 nan 0.000 0.548 55 S N -0.273 115.474 115.700 0.077 0.000 2.428 55 S HA -0.047 4.423 4.470 0.000 0.000 0.230 55 S C 1.952 176.596 174.600 0.073 0.000 1.014 55 S CA 0.921 59.164 58.200 0.072 0.000 0.957 55 S CB -0.264 62.988 63.200 0.087 0.000 0.784 55 S HN 0.670 nan 8.310 nan 0.000 0.499 56 H N 1.123 120.210 119.070 0.028 0.000 2.319 56 H HA -0.094 4.462 4.556 0.000 0.000 0.299 56 H C 2.160 177.499 175.328 0.018 0.000 1.092 56 H CA 1.780 57.843 56.048 0.024 0.000 1.302 56 H CB -0.896 28.899 29.762 0.055 0.000 1.373 56 H HN 0.335 nan 8.280 nan 0.000 0.497 57 C N 0.723 119.969 119.300 -0.091 0.000 2.398 57 C HA -0.173 4.287 4.460 0.000 0.000 0.276 57 C C 2.495 177.438 174.990 -0.078 0.000 1.222 57 C CA 1.390 60.330 59.018 -0.131 0.000 1.746 57 C CB -0.768 26.954 27.740 -0.030 0.000 2.039 57 C HN 0.690 nan 8.230 nan 0.000 0.470 58 D N 0.692 121.072 120.400 -0.034 0.000 2.123 58 D HA -0.112 4.528 4.640 0.000 0.000 0.196 58 D C 2.270 178.583 176.300 0.022 0.000 0.992 58 D CA 1.801 55.803 54.000 0.003 0.000 0.833 58 D CB -0.595 40.193 40.800 -0.020 0.000 0.954 58 D HN 0.526 nan 8.370 nan 0.000 0.455 59 A N 0.416 123.199 122.820 -0.062 0.000 1.933 59 A HA -0.158 4.162 4.320 0.000 0.000 0.218 59 A C 2.261 179.835 177.584 -0.018 0.000 1.175 59 A CA 1.250 53.248 52.037 -0.066 0.000 0.628 59 A CB -0.479 18.438 19.000 -0.137 0.000 0.814 59 A HN 0.159 nan 8.150 nan 0.000 0.444 60 M N -1.945 117.565 119.600 -0.151 0.000 2.099 60 M HA -0.145 4.335 4.480 0.000 0.000 0.262 60 M C 2.274 178.579 176.300 0.009 0.000 1.067 60 M CA 2.062 57.284 55.300 -0.129 0.000 1.124 60 M CB -0.561 31.879 32.600 -0.267 0.000 1.353 60 M HN 0.736 nan 8.290 nan 0.000 0.410 61 H N 0.089 119.147 119.070 -0.021 0.000 2.357 61 H HA -0.181 4.375 4.556 0.000 0.000 0.301 61 H C 1.754 177.123 175.328 0.068 0.000 1.082 61 H CA 1.964 58.027 56.048 0.026 0.000 1.342 61 H CB -0.284 29.508 29.762 0.049 0.000 1.389 61 H HN 0.300 nan 8.280 nan 0.000 0.511 62 F N 0.941 120.855 119.950 -0.060 0.000 2.065 62 F HA -0.244 4.283 4.527 0.000 0.000 0.298 62 F C 2.498 178.249 175.800 -0.081 0.000 1.112 62 F CA 2.159 60.112 58.000 -0.078 0.000 1.212 62 F CB -0.934 38.052 39.000 -0.024 0.000 0.975 62 F HN 0.268 nan 8.300 nan 0.000 0.476 63 A N -0.012 122.816 122.820 0.014 0.000 1.898 63 A HA -0.162 4.158 4.320 0.000 0.000 0.216 63 A C 2.128 179.623 177.584 -0.149 0.000 1.181 63 A CA 1.748 53.744 52.037 -0.068 0.000 0.620 63 A CB -0.891 18.136 19.000 0.045 0.000 0.819 63 A HN 0.596 nan 8.150 nan 0.000 0.442 64 E N -0.412 119.707 120.200 -0.137 0.000 2.072 64 E HA -0.160 4.190 4.350 0.000 0.000 0.191 64 E C 1.986 178.476 176.600 -0.183 0.000 0.985 64 E CA 0.964 57.286 56.400 -0.131 0.000 0.801 64 E CB -0.152 29.497 29.700 -0.086 0.000 0.750 64 E HN 0.525 nan 8.360 nan 0.000 0.452 65 E N 0.989 121.016 120.200 -0.288 0.000 2.038 65 E HA -0.187 4.163 4.350 0.000 0.000 0.195 65 E C 2.339 178.784 176.600 -0.258 0.000 1.000 65 E CA 0.871 57.089 56.400 -0.303 0.000 0.803 65 E CB -0.308 29.139 29.700 -0.422 0.000 0.750 65 E HN 0.283 nan 8.360 nan 0.000 0.448 66 L N 0.432 121.490 121.223 -0.276 0.000 1.989 66 L HA -0.192 4.148 4.340 0.000 0.000 0.211 66 L C 2.666 179.443 176.870 -0.155 0.000 1.071 66 L CA 1.629 56.369 54.840 -0.167 0.000 0.749 66 L CB -0.821 41.120 42.059 -0.196 0.000 0.890 66 L HN 0.122 nan 8.230 nan 0.000 0.431 67 T N -0.323 114.149 114.554 -0.136 0.000 2.788 67 T HA -0.132 4.218 4.350 0.000 0.000 0.268 67 T C 1.778 176.422 174.700 -0.093 0.000 1.044 67 T CA 1.286 63.348 62.100 -0.062 0.000 1.139 67 T CB -0.483 68.403 68.868 0.030 0.000 0.867 67 T HN 0.598 nan 8.240 nan 0.000 0.454 68 G N 1.284 110.006 108.800 -0.130 0.000 2.418 68 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 68 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 68 G C 1.741 176.505 174.900 -0.227 0.000 1.158 68 G CA 0.340 45.355 45.100 -0.141 0.000 0.771 68 G HN 0.423 nan 8.290 nan 0.000 0.545 69 R N -1.139 119.134 120.500 -0.380 0.000 2.093 69 R HA 0.072 4.412 4.340 0.000 0.000 0.224 69 R C 1.721 177.560 176.300 -0.769 0.000 1.101 69 R CA 0.957 56.672 56.100 -0.642 0.000 0.979 69 R CB -0.130 29.551 30.300 -1.030 0.000 0.877 69 R HN 0.551 nan 8.270 nan 0.000 0.441 70 Y N 0.087 120.300 120.300 -0.145 0.000 2.467 70 Y HA 0.156 4.706 4.550 0.000 0.000 0.250 70 Y C 2.010 177.815 175.900 -0.158 0.000 1.155 70 Y CA -0.506 57.496 58.100 -0.163 0.000 1.249 70 Y CB 0.213 38.516 38.460 -0.262 0.000 1.146 70 Y HN -0.008 nan 8.280 nan 0.000 0.524 71 R N 0.130 120.591 120.500 -0.065 0.000 2.091 71 R HA -0.090 4.250 4.340 0.000 0.000 0.238 71 R C 0.217 176.473 176.300 -0.073 0.000 1.136 71 R CA 1.066 57.120 56.100 -0.076 0.000 0.959 71 R CB -0.495 29.756 30.300 -0.080 0.000 0.856 71 R HN -0.049 nan 8.270 nan 0.000 0.437 72 E N 2.161 122.321 120.200 -0.065 0.000 2.465 72 E HA -0.044 4.306 4.350 0.000 0.000 0.260 72 E C -0.153 176.425 176.600 -0.036 0.000 0.980 72 E CA 0.342 56.709 56.400 -0.054 0.000 0.927 72 E CB 0.082 29.750 29.700 -0.052 0.000 0.934 72 E HN 0.344 nan 8.360 nan 0.000 0.459 73 N N 2.144 120.820 118.700 -0.040 0.000 2.725 73 N HA -0.262 4.478 4.740 0.000 0.000 0.249 73 N C -0.296 175.196 175.510 -0.030 0.000 1.103 73 N CA 1.008 54.040 53.050 -0.030 0.000 0.707 73 N CB -0.754 37.723 38.487 -0.018 0.000 1.043 73 N HN 0.488 nan 8.380 nan 0.000 0.553 74 R N 0.146 120.617 120.500 -0.047 0.000 2.535 74 R HA 0.351 4.691 4.340 0.000 0.000 0.274 74 R C -2.788 173.467 176.300 -0.075 0.000 1.090 74 R CA -1.129 54.943 56.100 -0.048 0.000 0.930 74 R CB 1.714 31.989 30.300 -0.041 0.000 1.223 74 R HN -0.214 nan 8.270 nan 0.000 0.441 75 P HA 0.273 nan 4.420 nan 0.000 0.272 75 P C 0.028 177.261 177.300 -0.110 0.000 1.230 75 P CA 0.571 63.620 63.100 -0.084 0.000 0.788 75 P CB 0.731 32.401 31.700 -0.051 0.000 0.949 76 G N 0.014 108.718 108.800 -0.161 0.000 2.645 76 G HA2 -0.195 3.765 3.960 0.000 0.000 0.239 76 G HA3 -0.195 3.765 3.960 0.000 0.000 0.239 76 G C -1.348 173.382 174.900 -0.283 0.000 1.331 76 G CA -0.596 44.403 45.100 -0.168 0.000 0.890 76 G HN 0.460 nan 8.290 nan 0.000 0.572 77 Y N 0.480 120.768 120.300 -0.019 0.000 2.364 77 Y HA 0.486 5.036 4.550 0.000 0.000 0.340 77 Y C -1.162 174.694 175.900 -0.074 0.000 0.975 77 Y CA -1.442 56.635 58.100 -0.039 0.000 1.089 77 Y CB 2.373 40.832 38.460 -0.002 0.000 1.192 77 Y HN 0.293 nan 8.280 nan 0.000 0.454 78 P HA -0.081 nan 4.420 nan 0.000 0.216 78 P C -0.594 176.673 177.300 -0.054 0.000 1.153 78 P CA 1.302 64.220 63.100 -0.303 0.000 0.848 78 P CB 0.472 31.847 31.700 -0.541 0.000 0.787 79 A N -1.040 121.804 122.820 0.040 0.000 2.455 79 A HA 0.675 4.995 4.320 0.000 0.000 0.300 79 A C -1.180 176.435 177.584 0.050 0.000 1.040 79 A CA -0.455 51.647 52.037 0.110 0.000 0.697 79 A CB 0.960 19.996 19.000 0.059 0.000 1.265 79 A HN -0.088 nan 8.150 nan 0.000 0.407 80 I N 1.435 122.045 120.570 0.067 0.000 2.582 80 I HA 0.598 4.768 4.170 0.000 0.000 0.292 80 I C 0.371 176.472 176.117 -0.028 0.000 1.066 80 I CA -0.698 60.581 61.300 -0.036 0.000 1.053 80 I CB 2.252 40.246 38.000 -0.010 0.000 1.241 80 I HN 0.770 nan 8.210 nan 0.000 0.421 81 A N 7.069 129.840 122.820 -0.082 0.000 2.290 81 A HA 0.701 5.022 4.320 0.000 0.000 0.310 81 A C -0.351 177.137 177.584 -0.160 0.000 1.202 81 A CA -0.466 51.517 52.037 -0.089 0.000 0.837 81 A CB 0.299 19.250 19.000 -0.081 0.000 1.139 81 A HN 0.668 nan 8.150 nan 0.000 0.509 82 I N 2.608 123.049 120.570 -0.215 0.000 2.452 82 I HA 0.332 4.502 4.170 0.000 0.000 0.287 82 I C 0.449 176.550 176.117 -0.026 0.000 1.079 82 I CA 0.849 61.965 61.300 -0.307 0.000 1.387 82 I CB -0.158 37.677 38.000 -0.275 0.000 1.404 82 I HN 0.833 nan 8.210 nan 0.000 0.522 99 D N 0.255 120.605 120.400 -0.084 0.000 2.424 99 D HA 0.154 4.794 4.640 0.000 0.000 0.220 99 D C 1.519 177.796 176.300 -0.040 0.000 1.150 99 D CA -0.391 53.589 54.000 -0.035 0.000 0.831 99 D CB 0.065 40.860 40.800 -0.009 0.000 0.981 99 D HN 0.238 nan 8.370 nan 0.000 0.500 100 I N -0.870 119.606 120.570 -0.157 0.000 2.394 100 I HA -0.066 4.104 4.170 0.000 0.000 0.251 100 I C 1.418 177.574 176.117 0.066 0.000 1.136 100 I CA 1.361 62.579 61.300 -0.137 0.000 1.425 100 I CB -0.168 37.626 38.000 -0.344 0.000 1.079 100 I HN -0.027 nan 8.210 nan 0.000 0.425 101 F N -0.068 119.903 119.950 0.035 0.000 2.317 101 F HA -0.065 4.462 4.527 0.000 0.000 0.293 101 F C 2.694 178.550 175.800 0.094 0.000 1.085 101 F CA 0.457 58.492 58.000 0.058 0.000 1.390 101 F CB -0.499 38.520 39.000 0.031 0.000 1.077 101 F HN 0.154 nan 8.300 nan 0.000 0.517 102 S N 0.769 116.613 115.700 0.241 0.000 2.383 102 S HA -0.145 4.325 4.470 0.000 0.000 0.227 102 S C 1.860 176.543 174.600 0.137 0.000 1.026 102 S CA 0.588 58.882 58.200 0.157 0.000 0.981 102 S CB -0.576 62.682 63.200 0.097 0.000 0.818 102 S HN 0.310 nan 8.310 nan 0.000 0.472 103 R N -0.558 120.020 120.500 0.130 0.000 2.120 103 R HA -0.026 4.314 4.340 0.000 0.000 0.234 103 R C 2.186 178.562 176.300 0.127 0.000 1.123 103 R CA 1.475 57.638 56.100 0.103 0.000 0.975 103 R CB -0.473 29.880 30.300 0.088 0.000 0.866 103 R HN 0.535 nan 8.270 nan 0.000 0.446 104 Y N 0.811 121.160 120.300 0.081 0.000 2.200 104 Y HA -0.192 4.358 4.550 0.000 0.000 0.290 104 Y C 2.187 178.125 175.900 0.063 0.000 1.137 104 Y CA 1.074 59.219 58.100 0.075 0.000 1.163 104 Y CB -0.088 38.433 38.460 0.102 0.000 0.988 104 Y HN -0.238 nan 8.280 nan 0.000 0.518 105 V N 0.333 120.367 119.914 0.199 0.000 2.287 105 V HA -0.337 3.783 4.120 0.000 0.000 0.248 105 V C 2.087 178.195 176.094 0.023 0.000 1.053 105 V CA 2.382 64.748 62.300 0.109 0.000 1.027 105 V CB -0.593 31.299 31.823 0.115 0.000 0.646 105 V HN 0.414 nan 8.190 nan 0.000 0.447 106 E N 0.127 120.342 120.200 0.026 0.000 2.085 106 E HA -0.219 4.131 4.350 0.000 0.000 0.194 106 E C 2.223 178.800 176.600 -0.039 0.000 0.994 106 E CA 1.441 57.842 56.400 0.003 0.000 0.801 106 E CB -0.328 29.379 29.700 0.013 0.000 0.743 106 E HN 0.619 nan 8.360 nan 0.000 0.453 107 A N 0.549 123.314 122.820 -0.091 0.000 2.016 107 A HA -0.039 4.281 4.320 0.000 0.000 0.217 107 A C 2.161 179.637 177.584 -0.180 0.000 1.162 107 A CA 1.327 53.279 52.037 -0.142 0.000 0.662 107 A CB 0.140 19.019 19.000 -0.202 0.000 0.812 107 A HN 0.249 nan 8.150 nan 0.000 0.450 108 V N -4.457 115.329 119.914 -0.213 0.000 3.426 108 V HA 0.458 4.578 4.120 0.000 0.000 0.279 108 V C 0.938 177.000 176.094 -0.054 0.000 1.544 108 V CA 0.356 62.557 62.300 -0.166 0.000 1.017 108 V CB -0.581 31.067 31.823 -0.291 0.000 0.821 108 V HN 0.406 nan 8.190 nan 0.000 0.432 109 G N 1.161 109.946 108.800 -0.025 0.000 2.483 109 G HA2 0.580 4.540 3.960 0.000 0.000 0.248 109 G HA3 0.580 4.540 3.960 0.000 0.000 0.248 109 G C -0.338 174.571 174.900 0.015 0.000 1.248 109 G CA -0.388 44.723 45.100 0.019 0.000 0.838 109 G HN 0.567 nan 8.290 nan 0.000 0.566 110 R N 0.123 120.639 120.500 0.027 0.000 2.837 110 R HA 0.296 4.636 4.340 0.000 0.000 0.271 110 R C -0.247 176.067 176.300 0.024 0.000 0.993 110 R CA -0.893 55.220 56.100 0.022 0.000 0.931 110 R CB 2.143 32.459 30.300 0.026 0.000 1.206 110 R HN 0.722 nan 8.270 nan 0.000 0.474 111 E N 0.333 120.543 120.200 0.018 0.000 2.442 111 E HA 0.025 4.375 4.350 0.000 0.000 0.262 111 E C 0.523 177.134 176.600 0.019 0.000 1.004 111 E CA 1.466 57.876 56.400 0.015 0.000 0.928 111 E CB 0.350 30.056 29.700 0.011 0.000 0.937 111 E HN 0.740 nan 8.360 nan 0.000 0.446 112 G N 3.926 112.735 108.800 0.016 0.000 2.268 112 G HA2 -0.237 3.723 3.960 0.000 0.000 0.240 112 G HA3 -0.237 3.723 3.960 0.000 0.000 0.240 112 G C 0.142 175.058 174.900 0.026 0.000 1.010 112 G CA 0.233 45.343 45.100 0.016 0.000 0.618 112 G HN 0.653 nan 8.290 nan 0.000 0.516 113 D N -0.196 120.228 120.400 0.040 0.000 2.346 113 D HA 0.550 5.190 4.640 0.000 0.000 0.249 113 D C 0.530 176.853 176.300 0.037 0.000 1.308 113 D CA 0.446 54.481 54.000 0.059 0.000 0.987 113 D CB 1.177 42.019 40.800 0.069 0.000 1.114 113 D HN 0.404 nan 8.370 nan 0.000 0.529 114 V N 0.683 120.627 119.914 0.051 0.000 2.808 114 V HA 0.254 4.374 4.120 0.000 0.000 0.308 114 V C -0.777 175.333 176.094 0.027 0.000 1.099 114 V CA -0.907 61.403 62.300 0.018 0.000 0.920 114 V CB 2.139 33.954 31.823 -0.013 0.000 1.014 114 V HN 0.299 nan 8.190 nan 0.000 0.425 115 L N 5.196 126.416 121.223 -0.004 0.000 2.282 115 L HA 0.709 5.049 4.340 0.000 0.000 0.288 115 L C -0.793 176.028 176.870 -0.082 0.000 1.033 115 L CA -0.205 54.620 54.840 -0.026 0.000 0.807 115 L CB 1.313 43.361 42.059 -0.019 0.000 1.209 115 L HN 0.677 nan 8.230 nan 0.000 0.423 116 L N 5.651 126.794 121.223 -0.132 0.000 2.262 116 L HA 0.783 5.123 4.340 0.000 0.000 0.288 116 L C 0.058 176.783 176.870 -0.241 0.000 1.035 116 L CA 0.128 54.825 54.840 -0.240 0.000 0.820 116 L CB 0.976 42.767 42.059 -0.446 0.000 1.204 116 L HN 0.684 nan 8.230 nan 0.000 0.424 117 G N 6.373 115.056 108.800 -0.195 0.000 2.368 117 G HA2 0.602 4.562 3.960 0.000 0.000 0.320 117 G HA3 0.602 4.562 3.960 0.000 0.000 0.320 117 G C -0.811 173.986 174.900 -0.172 0.000 1.158 117 G CA -0.511 44.487 45.100 -0.170 0.000 0.912 117 G HN 0.600 nan 8.290 nan 0.000 0.456 118 I N 1.499 121.973 120.570 -0.159 0.000 2.378 118 I HA 0.519 4.689 4.170 0.000 0.000 0.291 118 I C -0.079 176.026 176.117 -0.019 0.000 0.992 118 I CA -0.606 60.608 61.300 -0.144 0.000 1.154 118 I CB 2.141 40.048 38.000 -0.154 0.000 1.315 118 I HN 0.455 nan 8.210 nan 0.000 0.448 119 S N 2.875 118.596 115.700 0.035 0.000 2.652 119 S HA 0.189 4.659 4.470 0.000 0.000 0.273 119 S C 0.651 175.319 174.600 0.115 0.000 1.172 119 S CA -0.364 57.881 58.200 0.075 0.000 1.009 119 S CB 1.185 64.415 63.200 0.050 0.000 1.094 119 S HN 0.825 nan 8.310 nan 0.000 0.471 120 T N 1.414 116.026 114.554 0.097 0.000 2.867 120 T HA -0.078 4.272 4.350 0.000 0.000 0.268 120 T C 1.750 176.446 174.700 -0.007 0.000 1.057 120 T CA 1.676 63.793 62.100 0.028 0.000 1.136 120 T CB -0.461 68.377 68.868 -0.049 0.000 0.874 120 T HN 0.769 nan 8.240 nan 0.000 0.466 121 S N 0.200 115.904 115.700 0.007 0.000 2.503 121 S HA 0.460 4.930 4.470 0.000 0.000 0.215 121 S C 1.988 176.586 174.600 -0.004 0.000 1.003 121 S CA 0.456 58.649 58.200 -0.011 0.000 0.910 121 S CB -0.390 62.815 63.200 0.008 0.000 0.790 121 S HN 1.230 nan 8.310 nan 0.000 0.514 122 G N 1.878 110.687 108.800 0.016 0.000 2.159 122 G HA2 -0.238 3.722 3.960 0.000 0.000 0.256 122 G HA3 -0.238 3.722 3.960 0.000 0.000 0.256 122 G C 0.437 175.351 174.900 0.023 0.000 0.977 122 G CA 0.337 45.447 45.100 0.018 0.000 0.652 122 G HN 0.536 nan 8.290 nan 0.000 0.531 123 N N 0.213 118.928 118.700 0.026 0.000 2.177 123 N HA 0.163 4.903 4.740 0.000 0.000 0.218 123 N C 0.454 175.983 175.510 0.031 0.000 1.182 123 N CA 0.358 53.424 53.050 0.026 0.000 0.882 123 N CB 0.647 39.148 38.487 0.022 0.000 1.052 123 N HN 0.292 nan 8.380 nan 0.000 0.519 124 S N 1.171 116.896 115.700 0.042 0.000 2.670 124 S HA 0.089 4.559 4.470 0.000 0.000 0.308 124 S C 1.527 176.158 174.600 0.051 0.000 1.232 124 S CA -0.079 58.153 58.200 0.054 0.000 1.126 124 S CB 0.982 64.235 63.200 0.089 0.000 0.897 124 S HN 0.380 nan 8.310 nan 0.000 0.508 125 A N 4.534 127.371 122.820 0.027 0.000 1.902 125 A HA -0.197 4.123 4.320 0.000 0.000 0.217 125 A C 2.087 179.685 177.584 0.023 0.000 1.181 125 A CA 1.696 53.743 52.037 0.017 0.000 0.623 125 A CB -0.630 18.367 19.000 -0.004 0.000 0.818 125 A HN 0.857 nan 8.150 nan 0.000 0.443 126 N N 0.388 119.088 118.700 0.000 0.000 2.309 126 N HA -0.096 4.644 4.740 0.000 0.000 0.182 126 N C 1.215 176.862 175.510 0.229 0.000 1.018 126 N CA 1.849 54.889 53.050 -0.017 0.000 0.876 126 N CB -0.954 37.349 38.487 -0.305 0.000 0.972 126 N HN 0.245 nan 8.380 nan 0.000 0.434 127 V N 0.963 121.033 119.914 0.260 0.000 2.453 127 V HA -0.031 4.089 4.120 0.000 0.000 0.247 127 V C 2.381 178.550 176.094 0.126 0.000 1.048 127 V CA 0.887 63.328 62.300 0.235 0.000 1.049 127 V CB -0.454 31.459 31.823 0.150 0.000 0.672 127 V HN 0.212 nan 8.190 nan 0.000 0.457 128 I N -0.241 120.383 120.570 0.089 0.000 2.179 128 I HA -0.232 3.938 4.170 0.000 0.000 0.242 128 I C 2.571 178.724 176.117 0.060 0.000 1.088 128 I CA 1.522 62.857 61.300 0.058 0.000 1.357 128 I CB -0.386 37.638 38.000 0.041 0.000 1.051 128 I HN 0.235 nan 8.210 nan 0.000 0.409 129 K N 0.815 121.256 120.400 0.068 0.000 2.148 129 K HA -0.078 4.242 4.320 0.000 0.000 0.204 129 K C 2.203 178.854 176.600 0.084 0.000 1.050 129 K CA 1.401 57.725 56.287 0.062 0.000 0.942 129 K CB -0.285 32.246 32.500 0.052 0.000 0.724 129 K HN 0.322 nan 8.250 nan 0.000 0.446 130 A N 1.821 124.718 122.820 0.127 0.000 1.898 130 A HA -0.109 4.211 4.320 0.000 0.000 0.216 130 A C 2.185 179.815 177.584 0.076 0.000 1.181 130 A CA 1.024 53.141 52.037 0.135 0.000 0.620 130 A CB -0.540 18.566 19.000 0.176 0.000 0.819 130 A HN 0.156 nan 8.150 nan 0.000 0.442 131 I N -0.220 120.385 120.570 0.058 0.000 2.264 131 I HA -0.322 3.848 4.170 0.000 0.000 0.248 131 I C 2.929 179.064 176.117 0.030 0.000 1.111 131 I CA 1.154 62.473 61.300 0.032 0.000 1.382 131 I CB -0.319 37.695 38.000 0.023 0.000 1.060 131 I HN 0.383 nan 8.210 nan 0.000 0.418 132 A N 0.611 123.452 122.820 0.035 0.000 1.897 132 A HA -0.071 4.249 4.320 0.000 0.000 0.215 132 A C 2.559 180.161 177.584 0.030 0.000 1.181 132 A CA 1.556 53.609 52.037 0.028 0.000 0.620 132 A CB -0.747 18.270 19.000 0.029 0.000 0.821 132 A HN 0.411 nan 8.150 nan 0.000 0.443 133 A N 0.061 122.905 122.820 0.040 0.000 1.902 133 A HA 0.132 4.452 4.320 0.000 0.000 0.217 133 A C 2.505 180.110 177.584 0.035 0.000 1.181 133 A CA 2.145 54.206 52.037 0.041 0.000 0.623 133 A CB -1.061 17.974 19.000 0.058 0.000 0.818 133 A HN 1.055 nan 8.150 nan 0.000 0.443 134 A N -0.158 122.683 122.820 0.036 0.000 1.883 134 A HA -0.213 4.107 4.320 0.000 0.000 0.217 134 A C 2.203 179.799 177.584 0.019 0.000 1.186 134 A CA 1.745 53.799 52.037 0.028 0.000 0.624 134 A CB -0.488 18.525 19.000 0.022 0.000 0.822 134 A HN 0.419 nan 8.150 nan 0.000 0.444 135 R N -0.355 120.155 120.500 0.017 0.000 2.096 135 R HA -0.124 4.216 4.340 0.000 0.000 0.235 135 R C 2.025 178.333 176.300 0.012 0.000 1.127 135 R CA 1.468 57.575 56.100 0.012 0.000 0.968 135 R CB -0.914 29.392 30.300 0.011 0.000 0.861 135 R HN 0.853 nan 8.270 nan 0.000 0.440 136 E N 0.831 121.040 120.200 0.015 0.000 2.153 136 E HA -0.136 4.214 4.350 0.000 0.000 0.194 136 E C 0.946 177.553 176.600 0.012 0.000 0.988 136 E CA 0.934 57.342 56.400 0.013 0.000 0.811 136 E CB 0.261 29.970 29.700 0.015 0.000 0.746 136 E HN 0.014 nan 8.360 nan 0.000 0.466 137 K N -0.675 119.734 120.400 0.014 0.000 2.404 137 K HA 0.076 4.396 4.320 0.000 0.000 0.194 137 K C 0.824 177.431 176.600 0.012 0.000 1.023 137 K CA 0.721 57.015 56.287 0.013 0.000 1.094 137 K CB 0.913 33.422 32.500 0.016 0.000 0.841 137 K HN 0.290 nan 8.250 nan 0.000 0.523 138 G N 1.926 110.733 108.800 0.010 0.000 2.137 138 G HA2 -0.275 3.685 3.960 0.000 0.000 0.237 138 G HA3 -0.275 3.685 3.960 0.000 0.000 0.237 138 G C 0.064 174.969 174.900 0.008 0.000 1.002 138 G CA 0.184 45.289 45.100 0.008 0.000 0.702 138 G HN 0.215 nan 8.290 nan 0.000 0.515 139 M N 0.080 119.686 119.600 0.010 0.000 2.342 139 M HA 0.469 4.949 4.480 0.000 0.000 0.332 139 M C 0.748 177.048 176.300 0.001 0.000 1.166 139 M CA -0.654 54.651 55.300 0.010 0.000 1.086 139 M CB 1.012 33.623 32.600 0.019 0.000 1.541 139 M HN -0.091 nan 8.290 nan 0.000 0.462 140 K N 1.159 121.555 120.400 -0.007 0.000 2.102 140 K HA 0.622 4.942 4.320 0.000 0.000 0.244 140 K C -0.973 175.614 176.600 -0.023 0.000 1.021 140 K CA -0.427 55.849 56.287 -0.018 0.000 0.913 140 K CB 1.091 33.573 32.500 -0.030 0.000 1.062 140 K HN 0.450 nan 8.250 nan 0.000 0.485 141 V N 2.392 122.287 119.914 -0.033 0.000 2.612 141 V HA 0.405 4.525 4.120 0.000 0.000 0.301 141 V C -0.466 175.593 176.094 -0.058 0.000 1.059 141 V CA -0.738 61.538 62.300 -0.040 0.000 0.886 141 V CB 1.597 33.404 31.823 -0.027 0.000 1.007 141 V HN 0.549 nan 8.190 nan 0.000 0.426 142 I N 4.341 124.861 120.570 -0.083 0.000 2.433 142 I HA 0.723 4.893 4.170 0.000 0.000 0.292 142 I C 0.045 176.084 176.117 -0.130 0.000 1.001 142 I CA -0.336 60.900 61.300 -0.107 0.000 1.119 142 I CB 2.471 40.393 38.000 -0.130 0.000 1.289 142 I HN 0.748 nan 8.210 nan 0.000 0.438 143 T N 4.016 118.499 114.554 -0.119 0.000 2.900 143 T HA 0.676 5.026 4.350 0.000 0.000 0.295 143 T C -0.776 173.822 174.700 -0.170 0.000 1.044 143 T CA -0.862 61.155 62.100 -0.139 0.000 0.995 143 T CB 1.738 70.556 68.868 -0.083 0.000 1.072 143 T HN 0.334 nan 8.240 nan 0.000 0.473 144 L N 3.329 124.391 121.223 -0.269 0.000 2.298 144 L HA 0.625 4.965 4.340 0.000 0.000 0.284 144 L C 0.685 177.389 176.870 -0.276 0.000 1.013 144 L CA -0.646 53.922 54.840 -0.455 0.000 0.824 144 L CB 1.375 42.895 42.059 -0.899 0.000 1.221 144 L HN 1.123 nan 8.230 nan 0.000 0.418 145 T N -0.312 114.251 114.554 0.015 0.000 2.645 145 T HA 0.918 5.268 4.350 0.000 0.000 0.273 145 T C -0.105 174.698 174.700 0.172 0.000 0.960 145 T CA -0.506 61.672 62.100 0.129 0.000 1.051 145 T CB 2.348 71.236 68.868 0.032 0.000 1.366 145 T HN 0.594 nan 8.240 nan 0.000 0.536 146 G N -1.292 107.514 108.800 0.009 0.000 2.687 146 G HA2 0.601 4.561 3.960 0.000 0.000 0.291 146 G HA3 0.601 4.561 3.960 0.000 0.000 0.291 146 G C -0.903 173.848 174.900 -0.248 0.000 1.420 146 G CA -0.655 44.373 45.100 -0.119 0.000 0.796 146 G HN 0.892 nan 8.290 nan 0.000 0.485 147 K N -1.279 118.778 120.400 -0.572 0.000 2.020 147 K HA -0.267 4.053 4.320 0.000 0.000 0.142 147 K C 0.976 177.210 176.600 -0.610 0.000 1.458 147 K CA 1.985 57.581 56.287 -1.153 0.000 0.544 147 K CB -0.956 31.229 32.500 -0.526 0.000 0.566 147 K HN 0.731 nan 8.250 nan 0.000 0.927 148 D N 0.825 121.159 120.400 -0.109 0.000 2.349 148 D HA 0.141 4.781 4.640 0.000 0.000 0.224 148 D C 1.181 177.510 176.300 0.048 0.000 1.029 148 D CA 1.051 55.136 54.000 0.141 0.000 0.879 148 D CB 0.227 41.167 40.800 0.234 0.000 0.906 148 D HN 0.884 nan 8.370 nan 0.000 0.528 149 G N -0.506 108.288 108.800 -0.010 0.000 2.217 149 G HA2 -0.147 3.813 3.960 0.000 0.000 0.246 149 G HA3 -0.147 3.813 3.960 0.000 0.000 0.246 149 G C 1.038 175.947 174.900 0.016 0.000 0.990 149 G CA 0.447 45.553 45.100 0.009 0.000 0.627 149 G HN 1.139 nan 8.290 nan 0.000 0.522 150 G N 0.206 109.020 108.800 0.023 0.000 2.582 150 G HA2 -0.339 3.621 3.960 0.000 0.000 0.300 150 G HA3 -0.339 3.621 3.960 0.000 0.000 0.300 150 G C 0.894 175.809 174.900 0.026 0.000 1.300 150 G CA 1.281 46.397 45.100 0.026 0.000 0.959 150 G HN 1.074 nan 8.290 nan 0.000 0.548 151 K N -0.512 119.902 120.400 0.023 0.000 2.211 151 K HA 0.107 4.427 4.320 0.000 0.000 0.203 151 K C 2.826 179.438 176.600 0.020 0.000 1.050 151 K CA 1.630 57.930 56.287 0.022 0.000 0.945 151 K CB -0.144 32.369 32.500 0.021 0.000 0.732 151 K HN 0.466 nan 8.250 nan 0.000 0.451 152 M N 0.778 120.390 119.600 0.019 0.000 2.394 152 M HA -0.021 4.459 4.480 0.000 0.000 0.264 152 M C 0.669 176.978 176.300 0.014 0.000 1.073 152 M CA 0.225 55.535 55.300 0.016 0.000 1.111 152 M CB -0.023 32.585 32.600 0.014 0.000 1.401 152 M HN 0.016 nan 8.290 nan 0.000 0.448 153 A N 0.505 123.336 122.820 0.018 0.000 2.565 153 A HA 0.336 4.656 4.320 0.000 0.000 0.237 153 A C 1.399 178.993 177.584 0.018 0.000 1.053 153 A CA 0.823 52.873 52.037 0.020 0.000 0.755 153 A CB -0.627 18.390 19.000 0.028 0.000 0.980 153 A HN 0.792 nan 8.150 nan 0.000 0.506 154 G N 1.272 110.081 108.800 0.015 0.000 2.268 154 G HA2 -0.295 3.665 3.960 0.000 0.000 0.240 154 G HA3 -0.295 3.665 3.960 0.000 0.000 0.240 154 G C 0.994 175.899 174.900 0.008 0.000 1.010 154 G CA 1.226 46.333 45.100 0.012 0.000 0.618 154 G HN 2.065 nan 8.290 nan 0.000 0.516 155 T N -1.461 113.097 114.554 0.007 0.000 3.122 155 T HA 0.711 5.061 4.350 0.000 0.000 0.250 155 T C 0.914 175.613 174.700 -0.002 0.000 1.067 155 T CA 1.360 63.463 62.100 0.004 0.000 0.966 155 T CB 0.645 69.518 68.868 0.008 0.000 1.002 155 T HN 1.652 nan 8.240 nan 0.000 0.542 156 A N 0.793 123.609 122.820 -0.007 0.000 2.294 156 A HA 0.591 4.911 4.320 0.000 0.000 0.330 156 A C 0.710 178.284 177.584 -0.017 0.000 1.133 156 A CA -0.693 51.333 52.037 -0.018 0.000 0.836 156 A CB 0.876 19.859 19.000 -0.029 0.000 1.190 156 A HN 0.141 nan 8.150 nan 0.000 0.492 157 D N 0.012 120.397 120.400 -0.025 0.000 2.194 157 D HA 0.080 4.720 4.640 0.000 0.000 0.204 157 D C 0.008 176.289 176.300 -0.031 0.000 0.964 157 D CA 1.684 55.669 54.000 -0.025 0.000 0.846 157 D CB 0.181 40.963 40.800 -0.031 0.000 0.962 157 D HN 0.476 nan 8.370 nan 0.000 0.490 158 I N 0.557 121.103 120.570 -0.041 0.000 2.548 158 I HA 0.157 4.327 4.170 0.000 0.000 0.287 158 I C -0.650 175.440 176.117 -0.044 0.000 1.103 158 I CA -0.576 60.696 61.300 -0.046 0.000 1.049 158 I CB 2.967 40.927 38.000 -0.067 0.000 1.232 158 I HN -0.280 nan 8.210 nan 0.000 0.429 159 E N 7.328 127.513 120.200 -0.025 0.000 2.187 159 E HA 0.573 4.923 4.350 0.000 0.000 0.268 159 E C -1.407 175.197 176.600 0.007 0.000 0.896 159 E CA -0.651 55.737 56.400 -0.019 0.000 0.766 159 E CB 1.804 31.504 29.700 -0.001 0.000 1.142 159 E HN 0.520 nan 8.360 nan 0.000 0.408 160 I N 4.990 125.564 120.570 0.007 0.000 2.330 160 I HA 0.338 4.508 4.170 0.000 0.000 0.286 160 I C 0.070 176.265 176.117 0.130 0.000 1.025 160 I CA -0.490 60.861 61.300 0.086 0.000 1.197 160 I CB 1.008 39.055 38.000 0.078 0.000 1.358 160 I HN 0.329 nan 8.210 nan 0.000 0.467 161 R N 6.017 126.625 120.500 0.180 0.000 2.387 161 R HA 0.570 4.910 4.340 0.000 0.000 0.314 161 R C -1.288 175.149 176.300 0.229 0.000 0.958 161 R CA -0.595 55.598 56.100 0.155 0.000 0.846 161 R CB 1.773 32.129 30.300 0.094 0.000 1.147 161 R HN 0.372 nan 8.270 nan 0.000 0.447 162 V N 7.177 127.163 119.914 0.118 0.000 2.408 162 V HA 0.223 4.343 4.120 0.000 0.000 0.267 162 V C -1.718 174.396 176.094 0.033 0.000 1.047 162 V CA -1.415 60.918 62.300 0.055 0.000 0.937 162 V CB 1.273 32.989 31.823 -0.179 0.000 0.999 162 V HN 0.762 nan 8.190 nan 0.000 0.472 163 P HA 0.097 nan 4.420 nan 0.000 0.230 163 P C -0.386 176.990 177.300 0.127 0.000 1.791 163 P CA 0.327 63.512 63.100 0.142 0.000 1.020 163 P CB -0.204 31.651 31.700 0.258 0.000 1.977 164 H N 1.366 120.297 119.070 -0.232 0.000 2.589 164 H HA 0.284 4.840 4.556 0.000 0.000 0.351 164 H C -0.944 174.134 175.328 -0.417 0.000 1.074 164 H CA -0.649 55.315 56.048 -0.140 0.000 1.203 164 H CB 1.204 30.893 29.762 -0.121 0.000 1.558 164 H HN 0.008 nan 8.280 nan 0.000 0.522 165 F N 2.513 122.110 119.950 -0.589 0.000 2.683 165 F HA 0.264 4.791 4.527 0.000 0.000 0.306 165 F C 1.383 176.896 175.800 -0.479 0.000 1.102 165 F CA 0.111 57.893 58.000 -0.363 0.000 1.244 165 F CB 1.130 39.995 39.000 -0.226 0.000 1.029 165 F HN 0.565 nan 8.300 nan 0.000 0.545 166 G N -0.754 107.582 108.800 -0.774 0.000 2.975 166 G HA2 0.180 4.140 3.960 0.000 0.000 0.159 166 G HA3 0.180 4.140 3.960 0.000 0.000 0.159 166 G C -0.768 174.015 174.900 -0.194 0.000 1.525 166 G CA -0.366 44.453 45.100 -0.469 0.000 1.075 166 G HN 0.054 nan 8.290 nan 0.000 0.574 167 Y N 0.144 120.572 120.300 0.214 0.000 2.379 167 Y HA 0.335 4.885 4.550 0.000 0.000 0.337 167 Y C 1.824 177.785 175.900 0.103 0.000 1.238 167 Y CA -0.049 58.123 58.100 0.120 0.000 1.405 167 Y CB 1.319 39.819 38.460 0.067 0.000 1.310 167 Y HN 0.426 nan 8.280 nan 0.000 0.569 168 A N 1.353 124.295 122.820 0.203 0.000 1.940 168 A HA -0.242 4.078 4.320 0.000 0.000 0.219 168 A C 1.811 179.370 177.584 -0.040 0.000 1.176 168 A CA 2.007 54.073 52.037 0.049 0.000 0.631 168 A CB -0.578 18.443 19.000 0.035 0.000 0.814 168 A HN 0.920 nan 8.150 nan 0.000 0.446 169 D N -0.370 120.021 120.400 -0.016 0.000 2.191 169 D HA -0.198 4.442 4.640 0.000 0.000 0.190 169 D C 2.083 178.281 176.300 -0.170 0.000 1.007 169 D CA 1.385 55.340 54.000 -0.075 0.000 0.865 169 D CB -0.235 40.539 40.800 -0.044 0.000 0.929 169 D HN 0.253 nan 8.370 nan 0.000 0.447 170 R N 0.017 120.364 120.500 -0.255 0.000 2.115 170 R HA 0.017 4.357 4.340 0.000 0.000 0.230 170 R C 2.582 178.627 176.300 -0.425 0.000 1.111 170 R CA 0.264 56.115 56.100 -0.415 0.000 0.976 170 R CB -0.660 29.122 30.300 -0.863 0.000 0.870 170 R HN 0.374 nan 8.270 nan 0.000 0.445 171 I N 0.868 121.193 120.570 -0.409 0.000 2.202 171 I HA -0.261 3.909 4.170 0.000 0.000 0.242 171 I C 2.815 178.553 176.117 -0.633 0.000 1.091 171 I CA 1.052 62.060 61.300 -0.486 0.000 1.368 171 I CB -0.334 37.431 38.000 -0.391 0.000 1.058 171 I HN 0.128 nan 8.210 nan 0.000 0.410 172 Q N 1.444 120.988 119.800 -0.427 0.000 2.112 172 Q HA -0.277 4.063 4.340 0.000 0.000 0.206 172 Q C 1.863 177.735 176.000 -0.214 0.000 0.987 172 Q CA 1.959 57.592 55.803 -0.282 0.000 0.858 172 Q CB -0.139 28.520 28.738 -0.133 0.000 0.905 172 Q HN 0.568 nan 8.270 nan 0.000 0.420 173 E N -0.332 119.739 120.200 -0.216 0.000 2.204 173 E HA -0.114 4.236 4.350 0.000 0.000 0.194 173 E C 1.978 178.471 176.600 -0.177 0.000 0.989 173 E CA 0.659 56.962 56.400 -0.163 0.000 0.824 173 E CB 0.090 29.701 29.700 -0.150 0.000 0.756 173 E HN 0.343 nan 8.360 nan 0.000 0.477 174 I N 0.465 120.878 120.570 -0.263 0.000 2.406 174 I HA -0.165 4.005 4.170 0.000 0.000 0.249 174 I C 1.982 177.972 176.117 -0.212 0.000 1.122 174 I CA 1.379 62.495 61.300 -0.306 0.000 1.431 174 I CB -1.243 36.425 38.000 -0.554 0.000 1.087 174 I HN 0.238 nan 8.210 nan 0.000 0.424 175 H N 0.157 119.062 119.070 -0.275 0.000 2.353 175 H HA -0.210 4.346 4.556 0.000 0.000 0.298 175 H C 2.217 177.427 175.328 -0.197 0.000 1.103 175 H CA 1.327 57.244 56.048 -0.219 0.000 1.293 175 H CB 0.153 29.811 29.762 -0.173 0.000 1.372 175 H HN 0.155 nan 8.280 nan 0.000 0.501 176 I N 1.490 122.003 120.570 -0.094 0.000 2.493 176 I HA -0.190 3.980 4.170 0.000 0.000 0.254 176 I C 1.822 177.704 176.117 -0.392 0.000 1.160 176 I CA 1.373 62.514 61.300 -0.265 0.000 1.445 176 I CB -0.167 37.671 38.000 -0.271 0.000 1.086 176 I HN 0.055 nan 8.210 nan 0.000 0.433 177 K N -0.457 119.838 120.400 -0.174 0.000 2.057 177 K HA -0.090 4.230 4.320 0.000 0.000 0.206 177 K C 2.044 178.665 176.600 0.035 0.000 1.050 177 K CA 1.599 57.870 56.287 -0.026 0.000 0.935 177 K CB -0.305 32.208 32.500 0.023 0.000 0.715 177 K HN 0.219 nan 8.250 nan 0.000 0.439 178 V N 2.057 121.977 119.914 0.010 0.000 2.287 178 V HA -0.274 3.846 4.120 0.000 0.000 0.248 178 V C 2.208 178.348 176.094 0.077 0.000 1.053 178 V CA 1.720 64.061 62.300 0.068 0.000 1.027 178 V CB -0.447 31.397 31.823 0.034 0.000 0.646 178 V HN 0.278 nan 8.190 nan 0.000 0.447 179 I N -0.587 120.000 120.570 0.028 0.000 2.163 179 I HA -0.318 3.852 4.170 0.000 0.000 0.243 179 I C 2.423 178.687 176.117 0.245 0.000 1.085 179 I CA 2.020 63.402 61.300 0.136 0.000 1.347 179 I CB -0.586 37.488 38.000 0.123 0.000 1.044 179 I HN 0.416 nan 8.210 nan 0.000 0.408 180 H N 0.158 119.331 119.070 0.172 0.000 2.387 180 H HA -0.111 4.445 4.556 0.000 0.000 0.299 180 H C 2.328 177.729 175.328 0.123 0.000 1.090 180 H CA 1.167 57.307 56.048 0.153 0.000 1.332 180 H CB 0.133 29.961 29.762 0.110 0.000 1.386 180 H HN 0.319 nan 8.280 nan 0.000 0.516 181 I N 0.329 121.046 120.570 0.245 0.000 2.406 181 I HA -0.204 3.966 4.170 0.000 0.000 0.249 181 I C 1.961 178.167 176.117 0.149 0.000 1.122 181 I CA 0.543 61.945 61.300 0.169 0.000 1.431 181 I CB -0.050 38.041 38.000 0.150 0.000 1.087 181 I HN 0.203 nan 8.210 nan 0.000 0.424 182 L N 0.597 121.919 121.223 0.165 0.000 2.012 182 L HA -0.255 4.085 4.340 0.000 0.000 0.210 182 L C 2.551 179.518 176.870 0.161 0.000 1.073 182 L CA 1.677 56.615 54.840 0.164 0.000 0.748 182 L CB -0.516 41.683 42.059 0.234 0.000 0.891 182 L HN 0.214 nan 8.230 nan 0.000 0.431 183 I N -0.800 119.875 120.570 0.176 0.000 2.226 183 I HA -0.294 3.876 4.170 0.000 0.000 0.245 183 I C 2.760 178.950 176.117 0.121 0.000 1.100 183 I CA 1.006 62.382 61.300 0.127 0.000 1.374 183 I CB -0.285 37.779 38.000 0.107 0.000 1.057 183 I HN 0.372 nan 8.210 nan 0.000 0.413 184 Q N 0.521 120.390 119.800 0.116 0.000 2.061 184 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 184 Q C 2.352 178.404 176.000 0.088 0.000 0.984 184 Q CA 1.662 57.521 55.803 0.092 0.000 0.846 184 Q CB -0.623 28.165 28.738 0.083 0.000 0.902 184 Q HN 0.537 nan 8.270 nan 0.000 0.421 185 L N -0.206 121.069 121.223 0.086 0.000 2.156 185 L HA -0.087 4.254 4.340 0.000 0.000 0.208 185 L C 2.404 179.312 176.870 0.064 0.000 1.095 185 L CA 0.574 55.454 54.840 0.067 0.000 0.770 185 L CB -0.379 41.713 42.059 0.055 0.000 0.914 185 L HN 0.122 nan 8.230 nan 0.000 0.439 186 I N -0.086 120.535 120.570 0.084 0.000 2.315 186 I HA -0.235 3.935 4.170 0.000 0.000 0.248 186 I C 2.631 178.815 176.117 0.111 0.000 1.117 186 I CA 0.862 62.207 61.300 0.074 0.000 1.404 186 I CB -0.086 37.985 38.000 0.117 0.000 1.071 186 I HN 0.255 nan 8.210 nan 0.000 0.419 187 E N 1.753 122.054 120.200 0.167 0.000 2.085 187 E HA -0.239 4.111 4.350 0.000 0.000 0.194 187 E C 2.030 178.701 176.600 0.118 0.000 0.994 187 E CA 1.700 58.217 56.400 0.195 0.000 0.801 187 E CB -0.057 29.731 29.700 0.148 0.000 0.743 187 E HN 0.282 nan 8.360 nan 0.000 0.453 188 K N 0.129 120.577 120.400 0.079 0.000 2.026 188 K HA -0.132 4.188 4.320 0.000 0.000 0.208 188 K C 2.100 178.725 176.600 0.040 0.000 1.048 188 K CA 1.361 57.680 56.287 0.054 0.000 0.929 188 K CB -0.159 32.367 32.500 0.044 0.000 0.713 188 K HN 0.163 nan 8.250 nan 0.000 0.439 189 E N 0.428 120.646 120.200 0.030 0.000 2.118 189 E HA -0.164 4.187 4.350 0.000 0.000 0.195 189 E C 1.937 178.538 176.600 0.003 0.000 0.992 189 E CA 1.099 57.503 56.400 0.007 0.000 0.804 189 E CB -0.049 29.642 29.700 -0.015 0.000 0.741 189 E HN 0.276 nan 8.360 nan 0.000 0.458 190 M N 0.111 119.718 119.600 0.012 0.000 2.349 190 M HA -0.060 4.420 4.480 0.000 0.000 0.266 190 M C 2.227 178.551 176.300 0.040 0.000 1.076 190 M CA 0.742 56.039 55.300 -0.006 0.000 1.126 190 M CB -0.607 31.960 32.600 -0.055 0.000 1.392 190 M HN 0.015 nan 8.290 nan 0.000 0.440 191 V N -2.855 117.095 119.914 0.060 0.000 3.633 191 V HA 0.155 4.275 4.120 0.000 0.000 0.283 191 V C 0.978 177.092 176.094 0.033 0.000 1.305 191 V CA -0.134 62.199 62.300 0.054 0.000 1.153 191 V CB -0.979 30.879 31.823 0.058 0.000 0.950 191 V HN 0.150 nan 8.190 nan 0.000 0.432 192 K N 0.000 120.415 120.400 0.025 0.000 2.780 192 K HA 0.000 4.320 4.320 0.000 0.000 0.191 192 K CA 0.000 56.297 56.287 0.016 0.000 0.838 192 K CB 0.000 32.507 32.500 0.012 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543