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 2i54_1_B DATA FIRST_RESID 4 DATA SEQUENCE KAILLFDVDG TLTPPRNPET HDMKEALLKA RAAGFKLGVV GGSDFAKQKE DATA SEQUENCE QLGESILEDF DYVFSENGLL AYKDGKEFHR NSLLRALGNE KVVAFVKKCL DATA SEQUENCE HLIADLDIPV QRGTFVEFRN GMFNVSPIGR NCSQQERDEF ENLDKERHIR DATA SEQUENCE EKLIRELKEA FPDYQLAYSV GGQISFDVFP KGWDKTYCLQ FVENDFETIH DATA SEQUENCE FFGDKTSEGG NDYEIFTDSR TIGHSVKTYK DTIAILEALL ED 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.811 176.600 0.352 0.000 0.988 4 K CA 0.000 56.409 56.287 0.203 0.000 0.838 4 K CB 0.000 32.573 32.500 0.122 0.000 1.064 5 A N 3.528 126.535 122.820 0.312 0.000 2.355 5 A HA 0.833 5.154 4.320 0.002 0.000 0.317 5 A C -0.943 176.727 177.584 0.143 0.000 1.094 5 A CA -0.767 51.444 52.037 0.291 0.000 0.764 5 A CB 1.198 20.397 19.000 0.331 0.000 1.230 5 A HN 0.623 nan 8.150 nan 0.000 0.448 6 I N 2.325 122.819 120.570 -0.127 0.000 2.569 6 I HA 0.576 4.748 4.170 0.002 0.000 0.296 6 I C -1.428 174.699 176.117 0.017 0.000 1.028 6 I CA -1.229 59.878 61.300 -0.322 0.000 1.082 6 I CB 1.546 38.874 38.000 -1.119 0.000 1.264 6 I HN 0.595 nan 8.210 nan 0.000 0.429 7 L N 7.899 129.158 121.223 0.058 0.000 2.280 7 L HA 0.503 4.845 4.340 0.002 0.000 0.287 7 L C -0.891 175.897 176.870 -0.137 0.000 1.023 7 L CA -0.539 54.285 54.840 -0.027 0.000 0.819 7 L CB 1.222 43.217 42.059 -0.107 0.000 1.212 7 L HN 0.446 nan 8.230 nan 0.000 0.420 8 L N 3.645 124.784 121.223 -0.140 0.000 2.317 8 L HA 0.609 4.950 4.340 0.002 0.000 0.281 8 L C -0.973 175.778 176.870 -0.199 0.000 1.024 8 L CA -0.393 54.462 54.840 0.026 0.000 0.810 8 L CB 1.561 43.774 42.059 0.257 0.000 1.240 8 L HN 0.373 nan 8.230 nan 0.000 0.427 9 F N -0.012 120.068 119.950 0.217 0.000 2.556 9 F HA 0.312 4.840 4.527 0.002 0.000 0.314 9 F C 0.272 176.136 175.800 0.107 0.000 1.106 9 F CA -0.996 57.042 58.000 0.065 0.000 0.911 9 F CB 1.418 40.421 39.000 0.005 0.000 1.190 9 F HN 0.370 nan 8.300 nan 0.000 0.448 10 D N 0.987 121.542 120.400 0.258 0.000 2.362 10 D HA 0.171 4.813 4.640 0.002 0.000 0.238 10 D C 0.617 177.024 176.300 0.180 0.000 1.212 10 D CA 0.207 54.374 54.000 0.279 0.000 0.902 10 D CB 1.438 42.410 40.800 0.287 0.000 1.180 10 D HN 0.238 nan 8.370 nan 0.000 0.445 11 V N 0.933 120.920 119.914 0.122 0.000 2.785 11 V HA 0.012 4.133 4.120 0.002 0.000 0.226 11 V C 0.536 176.654 176.094 0.041 0.000 1.127 11 V CA 0.444 62.768 62.300 0.039 0.000 1.193 11 V CB -0.720 31.102 31.823 -0.002 0.000 0.926 11 V HN 0.641 nan 8.190 nan 0.000 0.507 12 D N -0.064 120.367 120.400 0.052 0.000 2.450 12 D HA 0.357 4.998 4.640 0.002 0.000 0.247 12 D C 1.111 177.454 176.300 0.073 0.000 1.162 12 D CA 1.371 55.399 54.000 0.047 0.000 0.879 12 D CB 0.655 41.486 40.800 0.052 0.000 1.163 12 D HN 0.654 nan 8.370 nan 0.000 0.472 13 G N 2.561 111.402 108.800 0.068 0.000 2.212 13 G HA2 -0.333 3.628 3.960 0.002 0.000 0.266 13 G HA3 -0.333 3.628 3.960 0.002 0.000 0.266 13 G C 1.106 176.075 174.900 0.115 0.000 0.978 13 G CA 0.774 45.931 45.100 0.095 0.000 0.632 13 G HN 0.585 nan 8.290 nan 0.000 0.537 14 T N -0.473 114.145 114.554 0.107 0.000 3.056 14 T HA 0.331 4.682 4.350 0.002 0.000 0.243 14 T C 2.069 176.819 174.700 0.084 0.000 0.995 14 T CA 0.906 63.079 62.100 0.121 0.000 1.091 14 T CB 0.139 69.092 68.868 0.140 0.000 0.990 14 T HN 0.193 nan 8.240 nan 0.000 0.464 15 L N 1.695 122.926 121.223 0.013 0.000 2.616 15 L HA 0.315 4.656 4.340 0.002 0.000 0.229 15 L C 0.955 177.749 176.870 -0.127 0.000 1.110 15 L CA 0.127 54.918 54.840 -0.082 0.000 0.884 15 L CB 0.298 42.264 42.059 -0.155 0.000 1.115 15 L HN 0.319 nan 8.230 nan 0.000 0.481 16 T N -3.812 110.692 114.554 -0.082 0.000 2.883 16 T HA 0.549 4.900 4.350 0.002 0.000 0.296 16 T C -2.923 171.743 174.700 -0.057 0.000 1.117 16 T CA -2.193 59.798 62.100 -0.182 0.000 1.006 16 T CB 2.250 71.054 68.868 -0.107 0.000 1.191 16 T HN -0.343 nan 8.240 nan 0.000 0.508 17 P HA 0.339 nan 4.420 nan 0.000 0.271 17 P C -2.652 174.668 177.300 0.034 0.000 1.218 17 P CA -1.217 61.917 63.100 0.057 0.000 0.780 17 P CB -0.644 31.077 31.700 0.036 0.000 0.901 18 P HA 0.115 nan 4.420 nan 0.000 0.268 18 P C -0.086 177.233 177.300 0.032 0.000 1.204 18 P CA 0.191 63.320 63.100 0.048 0.000 0.768 18 P CB 0.177 31.912 31.700 0.059 0.000 0.842 19 R N -0.653 119.862 120.500 0.026 0.000 4.000 19 R HA -0.172 4.169 4.340 0.002 0.000 0.362 19 R C 0.123 176.422 176.300 -0.001 0.000 1.183 19 R CA 0.859 56.968 56.100 0.016 0.000 1.011 19 R CB -2.165 28.149 30.300 0.024 0.000 1.501 19 R HN 0.579 nan 8.270 nan 0.000 0.553 20 N N -0.197 118.495 118.700 -0.013 0.000 2.405 20 N HA 0.430 5.171 4.740 0.002 0.000 0.285 20 N C -2.814 172.660 175.510 -0.059 0.000 1.262 20 N CA -1.740 51.290 53.050 -0.033 0.000 0.773 20 N CB 2.423 40.892 38.487 -0.031 0.000 1.490 20 N HN -0.213 nan 8.380 nan 0.000 0.486 21 P HA 0.111 nan 4.420 nan 0.000 0.281 21 P C -0.447 176.772 177.300 -0.134 0.000 1.249 21 P CA -0.155 62.891 63.100 -0.089 0.000 0.810 21 P CB 1.140 32.796 31.700 -0.073 0.000 1.008 22 E N 0.690 120.807 120.200 -0.138 0.000 2.467 22 E HA 0.016 4.368 4.350 0.002 0.000 0.264 22 E C -0.459 176.034 176.600 -0.179 0.000 1.020 22 E CA 0.549 56.839 56.400 -0.185 0.000 0.945 22 E CB 0.375 30.004 29.700 -0.118 0.000 0.942 22 E HN 0.308 nan 8.360 nan 0.000 0.449 23 T N 1.624 116.030 114.554 -0.247 0.000 2.950 23 T HA 0.092 4.443 4.350 0.002 0.000 0.288 23 T C 0.784 175.445 174.700 -0.064 0.000 1.035 23 T CA -0.535 61.459 62.100 -0.177 0.000 1.028 23 T CB 1.137 69.805 68.868 -0.334 0.000 1.109 23 T HN 0.624 nan 8.240 nan 0.000 0.514 24 H N 0.977 119.996 119.070 -0.086 0.000 2.387 24 H HA -0.084 4.473 4.556 0.002 0.000 0.299 24 H C 0.930 176.231 175.328 -0.045 0.000 1.090 24 H CA 1.747 57.759 56.048 -0.060 0.000 1.332 24 H CB 0.343 30.080 29.762 -0.041 0.000 1.386 24 H HN 0.531 nan 8.280 nan 0.000 0.516 25 D N 0.504 120.823 120.400 -0.135 0.000 2.144 25 D HA -0.143 4.498 4.640 0.002 0.000 0.200 25 D C 2.258 178.485 176.300 -0.122 0.000 0.978 25 D CA 0.800 54.713 54.000 -0.145 0.000 0.833 25 D CB -0.246 40.571 40.800 0.029 0.000 0.961 25 D HN 0.365 nan 8.370 nan 0.000 0.470 26 M N 1.023 120.576 119.600 -0.079 0.000 2.099 26 M HA -0.111 4.370 4.480 0.002 0.000 0.262 26 M C 1.769 177.964 176.300 -0.174 0.000 1.067 26 M CA 1.584 56.822 55.300 -0.103 0.000 1.124 26 M CB -0.030 32.487 32.600 -0.138 0.000 1.353 26 M HN -0.225 nan 8.290 nan 0.000 0.410 27 K N -0.320 119.978 120.400 -0.169 0.000 2.044 27 K HA -0.197 4.124 4.320 0.002 0.000 0.210 27 K C 1.976 178.456 176.600 -0.199 0.000 1.049 27 K CA 1.709 57.895 56.287 -0.168 0.000 0.927 27 K CB -0.345 32.097 32.500 -0.097 0.000 0.713 27 K HN 0.396 nan 8.250 nan 0.000 0.443 28 E N 0.210 120.252 120.200 -0.264 0.000 2.106 28 E HA -0.130 4.221 4.350 0.002 0.000 0.192 28 E C 2.040 178.534 176.600 -0.176 0.000 0.984 28 E CA 0.977 57.229 56.400 -0.247 0.000 0.806 28 E CB -0.082 29.391 29.700 -0.378 0.000 0.750 28 E HN 0.324 nan 8.360 nan 0.000 0.458 29 A N 1.146 123.862 122.820 -0.174 0.000 1.933 29 A HA -0.126 4.195 4.320 0.002 0.000 0.218 29 A C 2.336 179.828 177.584 -0.153 0.000 1.175 29 A CA 0.964 52.912 52.037 -0.148 0.000 0.628 29 A CB -0.615 18.296 19.000 -0.148 0.000 0.814 29 A HN 0.154 nan 8.150 nan 0.000 0.444 30 L N -0.683 120.424 121.223 -0.192 0.000 2.093 30 L HA -0.136 4.205 4.340 0.002 0.000 0.208 30 L C 2.503 179.288 176.870 -0.141 0.000 1.085 30 L CA 0.807 55.532 54.840 -0.192 0.000 0.755 30 L CB -0.514 41.372 42.059 -0.288 0.000 0.904 30 L HN 0.351 nan 8.230 nan 0.000 0.435 31 L N -0.261 120.876 121.223 -0.143 0.000 2.042 31 L HA -0.257 4.084 4.340 0.002 0.000 0.210 31 L C 2.665 179.505 176.870 -0.051 0.000 1.076 31 L CA 1.513 56.293 54.840 -0.099 0.000 0.749 31 L CB -0.481 41.522 42.059 -0.094 0.000 0.893 31 L HN 0.240 nan 8.230 nan 0.000 0.432 32 K N -0.152 120.217 120.400 -0.052 0.000 2.057 32 K HA -0.139 4.182 4.320 0.002 0.000 0.207 32 K C 2.245 178.863 176.600 0.030 0.000 1.049 32 K CA 1.337 57.614 56.287 -0.016 0.000 0.931 32 K CB -0.288 32.194 32.500 -0.031 0.000 0.714 32 K HN 0.286 nan 8.250 nan 0.000 0.440 33 A N 1.941 124.770 122.820 0.015 0.000 1.902 33 A HA -0.211 4.110 4.320 0.002 0.000 0.217 33 A C 2.129 179.843 177.584 0.216 0.000 1.181 33 A CA 1.680 53.775 52.037 0.097 0.000 0.623 33 A CB -0.524 18.458 19.000 -0.029 0.000 0.818 33 A HN 0.312 nan 8.150 nan 0.000 0.443 34 R N -0.268 120.297 120.500 0.107 0.000 2.115 34 R HA 0.014 4.355 4.340 0.002 0.000 0.230 34 R C 1.996 178.347 176.300 0.085 0.000 1.111 34 R CA 1.358 57.520 56.100 0.104 0.000 0.976 34 R CB -0.388 29.927 30.300 0.026 0.000 0.870 34 R HN 0.368 nan 8.270 nan 0.000 0.445 35 A N 0.394 123.250 122.820 0.060 0.000 2.119 35 A HA 0.133 4.454 4.320 0.002 0.000 0.217 35 A C 1.985 179.603 177.584 0.057 0.000 1.153 35 A CA 1.033 53.095 52.037 0.043 0.000 0.692 35 A CB -0.221 18.793 19.000 0.023 0.000 0.799 35 A HN 0.492 nan 8.150 nan 0.000 0.458 36 A N -1.845 121.038 122.820 0.106 0.000 2.307 36 A HA 0.449 4.771 4.320 0.002 0.000 0.218 36 A C 1.607 179.188 177.584 -0.005 0.000 1.228 36 A CA 1.046 53.140 52.037 0.094 0.000 0.857 36 A CB -0.668 18.456 19.000 0.206 0.000 0.897 36 A HN 1.696 nan 8.150 nan 0.000 0.495 37 G N -1.782 107.028 108.800 0.017 0.000 2.176 37 G HA2 -0.223 3.738 3.960 0.002 0.000 0.232 37 G HA3 -0.223 3.738 3.960 0.002 0.000 0.232 37 G C -0.009 174.850 174.900 -0.069 0.000 0.986 37 G CA -0.118 44.951 45.100 -0.053 0.000 0.643 37 G HN 0.309 nan 8.290 nan 0.000 0.522 38 F N 2.130 122.124 119.950 0.073 0.000 2.443 38 F HA 0.488 5.017 4.527 0.002 0.000 0.353 38 F C 1.212 177.067 175.800 0.092 0.000 1.101 38 F CA -0.189 57.861 58.000 0.082 0.000 1.226 38 F CB 0.804 39.842 39.000 0.064 0.000 1.140 38 F HN -0.210 nan 8.300 nan 0.000 0.557 39 K N 4.039 124.600 120.400 0.268 0.000 2.118 39 K HA 0.544 4.866 4.320 0.002 0.000 0.264 39 K C -0.647 176.088 176.600 0.225 0.000 1.000 39 K CA -0.440 55.982 56.287 0.224 0.000 0.929 39 K CB 1.389 34.024 32.500 0.225 0.000 1.021 39 K HN 0.560 nan 8.250 nan 0.000 0.463 40 L N 0.366 121.763 121.223 0.291 0.000 2.362 40 L HA 0.633 4.975 4.340 0.002 0.000 0.271 40 L C 0.358 177.551 176.870 0.539 0.000 1.002 40 L CA -0.910 54.179 54.840 0.416 0.000 0.818 40 L CB 2.272 44.557 42.059 0.377 0.000 1.298 40 L HN 0.685 nan 8.230 nan 0.000 0.420 41 G N 1.074 110.208 108.800 0.557 0.000 2.659 41 G HA2 0.653 4.615 3.960 0.002 0.000 0.296 41 G HA3 0.653 4.615 3.960 0.002 0.000 0.296 41 G C -1.272 173.867 174.900 0.398 0.000 1.369 41 G CA -0.557 44.835 45.100 0.487 0.000 0.937 41 G HN 0.475 nan 8.290 nan 0.000 0.485 42 V N -1.191 118.817 119.914 0.156 0.000 2.667 42 V HA 0.884 5.006 4.120 0.002 0.000 0.308 42 V C -0.520 175.763 176.094 0.315 0.000 1.048 42 V CA -1.213 61.145 62.300 0.097 0.000 0.928 42 V CB 1.429 33.072 31.823 -0.300 0.000 1.004 42 V HN 1.098 nan 8.190 nan 0.000 0.444 43 V N 3.188 123.310 119.914 0.347 0.000 2.668 43 V HA 0.985 5.106 4.120 0.002 0.000 0.304 43 V C 0.042 176.300 176.094 0.273 0.000 1.071 43 V CA 0.755 63.281 62.300 0.376 0.000 0.894 43 V CB 1.364 33.416 31.823 0.382 0.000 1.008 43 V HN 1.618 nan 8.190 nan 0.000 0.425 44 G N 3.248 112.176 108.800 0.212 0.000 2.690 44 G HA2 0.534 4.495 3.960 0.002 0.000 0.293 44 G HA3 0.534 4.495 3.960 0.002 0.000 0.293 44 G C 0.543 175.520 174.900 0.129 0.000 1.399 44 G CA -0.010 45.188 45.100 0.164 0.000 0.890 44 G HN 1.209 nan 8.290 nan 0.000 0.485 45 G N -0.203 108.671 108.800 0.123 0.000 2.572 45 G HA2 0.227 4.189 3.960 0.002 0.000 0.216 45 G HA3 0.227 4.189 3.960 0.002 0.000 0.216 45 G C 1.199 176.155 174.900 0.093 0.000 1.133 45 G CA 1.304 46.469 45.100 0.107 0.000 0.791 45 G HN 1.215 nan 8.290 nan 0.000 0.538 46 S N 0.928 116.681 115.700 0.089 0.000 2.614 46 S HA 0.352 4.824 4.470 0.002 0.000 0.265 46 S C 0.077 174.719 174.600 0.069 0.000 1.303 46 S CA -0.241 58.000 58.200 0.068 0.000 1.000 46 S CB 1.270 64.500 63.200 0.049 0.000 0.935 46 S HN 0.296 nan 8.310 nan 0.000 0.551 47 D N 0.236 120.671 120.400 0.059 0.000 2.377 47 D HA 0.085 4.726 4.640 0.002 0.000 0.245 47 D C 0.687 177.056 176.300 0.116 0.000 1.196 47 D CA -0.794 53.259 54.000 0.089 0.000 0.962 47 D CB -0.048 40.793 40.800 0.069 0.000 1.127 47 D HN 0.432 nan 8.370 nan 0.000 0.471 48 F N 0.867 120.837 119.950 0.034 0.000 2.134 48 F HA -0.094 4.434 4.527 0.002 0.000 0.299 48 F C 2.314 178.105 175.800 -0.014 0.000 1.097 48 F CA 2.046 60.059 58.000 0.022 0.000 1.264 48 F CB -0.680 38.358 39.000 0.062 0.000 1.001 48 F HN 0.434 nan 8.300 nan 0.000 0.479 49 A N 0.125 122.879 122.820 -0.110 0.000 1.908 49 A HA -0.282 4.039 4.320 0.002 0.000 0.218 49 A C 2.167 179.631 177.584 -0.201 0.000 1.181 49 A CA 2.134 54.055 52.037 -0.193 0.000 0.627 49 A CB -0.841 18.135 19.000 -0.040 0.000 0.818 49 A HN 0.398 nan 8.150 nan 0.000 0.445 50 K N 0.013 120.342 120.400 -0.117 0.000 2.057 50 K HA -0.123 4.199 4.320 0.002 0.000 0.206 50 K C 2.114 178.634 176.600 -0.133 0.000 1.050 50 K CA 1.912 58.142 56.287 -0.095 0.000 0.935 50 K CB -0.412 32.065 32.500 -0.038 0.000 0.715 50 K HN 0.638 nan 8.250 nan 0.000 0.439 51 Q N 0.104 119.804 119.800 -0.167 0.000 2.084 51 Q HA -0.173 4.168 4.340 0.002 0.000 0.202 51 Q C 2.068 177.910 176.000 -0.263 0.000 0.978 51 Q CA 1.786 57.479 55.803 -0.184 0.000 0.844 51 Q CB -0.187 28.462 28.738 -0.148 0.000 0.898 51 Q HN 0.299 nan 8.270 nan 0.000 0.426 52 K N 1.134 121.266 120.400 -0.447 0.000 2.057 52 K HA -0.228 4.093 4.320 0.002 0.000 0.207 52 K C 1.972 178.438 176.600 -0.223 0.000 1.049 52 K CA 1.382 57.424 56.287 -0.408 0.000 0.931 52 K CB 0.007 32.136 32.500 -0.618 0.000 0.714 52 K HN 0.166 nan 8.250 nan 0.000 0.440 53 E N 0.376 120.463 120.200 -0.189 0.000 2.097 53 E HA -0.260 4.091 4.350 0.002 0.000 0.196 53 E C 1.959 178.500 176.600 -0.098 0.000 1.000 53 E CA 1.516 57.844 56.400 -0.120 0.000 0.804 53 E CB 0.123 29.766 29.700 -0.096 0.000 0.740 53 E HN 0.425 nan 8.360 nan 0.000 0.454 54 Q N -0.454 119.284 119.800 -0.103 0.000 2.123 54 Q HA 0.012 4.353 4.340 0.002 0.000 0.196 54 Q C 2.203 178.156 176.000 -0.079 0.000 0.958 54 Q CA 0.784 56.536 55.803 -0.084 0.000 0.841 54 Q CB 0.257 28.950 28.738 -0.075 0.000 0.915 54 Q HN 0.343 nan 8.270 nan 0.000 0.455 55 L N -0.537 120.639 121.223 -0.078 0.000 2.567 55 L HA 0.225 4.566 4.340 0.002 0.000 0.225 55 L C 0.746 177.610 176.870 -0.010 0.000 1.119 55 L CA 0.170 54.996 54.840 -0.023 0.000 0.871 55 L CB 0.183 42.251 42.059 0.015 0.000 1.036 55 L HN 0.248 nan 8.230 nan 0.000 0.459 56 G N -0.036 108.732 108.800 -0.052 0.000 2.663 56 G HA2 -0.184 3.777 3.960 0.002 0.000 0.686 56 G HA3 -0.184 3.777 3.960 0.002 0.000 0.686 56 G C 0.262 175.128 174.900 -0.057 0.000 1.288 56 G CA -0.573 44.498 45.100 -0.048 0.000 0.836 56 G HN -0.027 nan 8.290 nan 0.000 0.584 57 E N -0.036 120.135 120.200 -0.050 0.000 2.118 57 E HA -0.142 4.210 4.350 0.002 0.000 0.195 57 E C 2.727 179.316 176.600 -0.017 0.000 0.992 57 E CA 1.841 58.216 56.400 -0.043 0.000 0.804 57 E CB -0.352 29.330 29.700 -0.030 0.000 0.741 57 E HN 0.923 nan 8.360 nan 0.000 0.458 58 S N 0.247 115.943 115.700 -0.007 0.000 2.754 58 S HA 0.073 4.544 4.470 0.002 0.000 0.223 58 S C 1.807 176.433 174.600 0.043 0.000 0.951 58 S CA -0.155 58.050 58.200 0.008 0.000 0.954 58 S CB -0.467 62.727 63.200 -0.010 0.000 0.780 58 S HN 0.257 nan 8.310 nan 0.000 0.509 59 I N 1.131 121.742 120.570 0.069 0.000 2.185 59 I HA -0.249 3.922 4.170 0.002 0.000 0.246 59 I C 1.867 178.130 176.117 0.243 0.000 1.088 59 I CA 1.696 63.104 61.300 0.180 0.000 1.347 59 I CB -0.092 37.951 38.000 0.072 0.000 1.041 59 I HN 0.388 nan 8.210 nan 0.000 0.415 60 L N 0.176 121.490 121.223 0.152 0.000 2.291 60 L HA -0.149 4.193 4.340 0.002 0.000 0.214 60 L C 2.030 178.939 176.870 0.064 0.000 1.120 60 L CA 0.878 55.780 54.840 0.104 0.000 0.799 60 L CB -0.432 41.637 42.059 0.017 0.000 0.925 60 L HN 0.240 nan 8.230 nan 0.000 0.446 61 E N -0.631 119.591 120.200 0.038 0.000 2.385 61 E HA -0.092 4.259 4.350 0.002 0.000 0.194 61 E C 1.274 177.844 176.600 -0.050 0.000 1.013 61 E CA 0.371 56.768 56.400 -0.005 0.000 0.866 61 E CB 0.080 29.771 29.700 -0.014 0.000 0.832 61 E HN 0.302 nan 8.360 nan 0.000 0.500 62 D N -0.748 119.609 120.400 -0.072 0.000 2.305 62 D HA 0.051 4.692 4.640 0.002 0.000 0.206 62 D C -0.314 175.601 176.300 -0.641 0.000 0.974 62 D CA 0.548 54.357 54.000 -0.318 0.000 0.871 62 D CB 0.300 40.889 40.800 -0.353 0.000 0.947 62 D HN 0.076 nan 8.370 nan 0.000 0.516 63 F N 0.543 120.512 119.950 0.033 0.000 2.551 63 F HA 0.271 4.799 4.527 0.002 0.000 0.316 63 F C 1.301 177.131 175.800 0.051 0.000 1.089 63 F CA -1.040 57.004 58.000 0.073 0.000 0.915 63 F CB 1.814 40.876 39.000 0.104 0.000 1.186 63 F HN -0.344 nan 8.300 nan 0.000 0.456 64 D N 0.897 121.436 120.400 0.231 0.000 2.123 64 D HA -0.137 4.504 4.640 0.002 0.000 0.200 64 D C -0.320 175.910 176.300 -0.116 0.000 0.976 64 D CA 1.802 55.840 54.000 0.063 0.000 0.831 64 D CB 0.111 40.996 40.800 0.141 0.000 0.974 64 D HN 0.298 nan 8.370 nan 0.000 0.469 65 Y N -0.195 120.171 120.300 0.110 0.000 2.409 65 Y HA 0.408 4.959 4.550 0.002 0.000 0.343 65 Y C -0.162 175.659 175.900 -0.132 0.000 0.973 65 Y CA -0.891 57.147 58.100 -0.103 0.000 1.064 65 Y CB 2.349 40.662 38.460 -0.245 0.000 1.207 65 Y HN -0.392 nan 8.280 nan 0.000 0.452 66 V N 4.534 124.406 119.914 -0.071 0.000 2.380 66 V HA 0.324 4.445 4.120 0.002 0.000 0.286 66 V C -1.072 175.003 176.094 -0.032 0.000 1.015 66 V CA -0.979 61.331 62.300 0.015 0.000 0.834 66 V CB 0.565 32.494 31.823 0.177 0.000 1.009 66 V HN 0.579 nan 8.190 nan 0.000 0.428 67 F N 3.641 123.752 119.950 0.269 0.000 2.303 67 F HA 0.433 4.961 4.527 0.002 0.000 0.368 67 F C 1.020 176.919 175.800 0.165 0.000 1.105 67 F CA -0.380 57.743 58.000 0.205 0.000 1.153 67 F CB 1.409 40.533 39.000 0.206 0.000 1.362 67 F HN 0.517 nan 8.300 nan 0.000 0.511 68 S N 1.616 117.497 115.700 0.302 0.000 2.616 68 S HA 0.315 4.786 4.470 0.002 0.000 0.277 68 S C 0.132 174.803 174.600 0.119 0.000 1.234 68 S CA -0.551 57.786 58.200 0.229 0.000 1.028 68 S CB 0.944 64.330 63.200 0.309 0.000 0.988 68 S HN 0.745 nan 8.310 nan 0.000 0.522 69 E N 1.655 121.897 120.200 0.069 0.000 2.297 69 E HA -0.233 4.118 4.350 0.002 0.000 0.228 69 E C -0.300 176.237 176.600 -0.104 0.000 1.213 69 E CA 0.430 56.814 56.400 -0.026 0.000 0.712 69 E CB -1.859 27.793 29.700 -0.081 0.000 1.202 69 E HN 0.781 nan 8.360 nan 0.000 0.376 70 N N -2.427 116.256 118.700 -0.028 0.000 2.863 70 N HA -0.252 4.489 4.740 0.002 0.000 0.245 70 N C 0.770 176.286 175.510 0.009 0.000 1.001 70 N CA 2.224 55.235 53.050 -0.065 0.000 0.901 70 N CB -1.530 36.796 38.487 -0.268 0.000 1.124 70 N HN 0.917 nan 8.380 nan 0.000 0.582 71 G N -1.000 107.879 108.800 0.132 0.000 2.176 71 G HA2 -0.300 3.661 3.960 0.002 0.000 0.232 71 G HA3 -0.300 3.661 3.960 0.002 0.000 0.232 71 G C 0.797 175.827 174.900 0.217 0.000 0.986 71 G CA 0.357 45.652 45.100 0.325 0.000 0.643 71 G HN 0.372 nan 8.290 nan 0.000 0.522 72 L N -0.485 120.636 121.223 -0.169 0.000 2.376 72 L HA 0.348 4.689 4.340 0.002 0.000 0.219 72 L C 1.298 178.012 176.870 -0.261 0.000 1.133 72 L CA 0.766 55.369 54.840 -0.396 0.000 0.816 72 L CB 0.117 41.768 42.059 -0.680 0.000 0.933 72 L HN 0.321 nan 8.230 nan 0.000 0.449 73 L N 0.665 121.789 121.223 -0.165 0.000 2.406 73 L HA 0.683 5.025 4.340 0.002 0.000 0.270 73 L C -0.946 175.789 176.870 -0.225 0.000 0.982 73 L CA -0.367 54.321 54.840 -0.253 0.000 0.843 73 L CB 1.623 43.565 42.059 -0.196 0.000 1.225 73 L HN -0.089 nan 8.230 nan 0.000 0.412 74 A N 4.259 126.804 122.820 -0.458 0.000 2.365 74 A HA 0.786 5.107 4.320 0.002 0.000 0.318 74 A C -1.936 175.275 177.584 -0.623 0.000 1.091 74 A CA -0.342 51.454 52.037 -0.401 0.000 0.763 74 A CB 1.233 19.952 19.000 -0.469 0.000 1.248 74 A HN 0.632 nan 8.150 nan 0.000 0.442 75 Y N 0.566 120.801 120.300 -0.109 0.000 2.468 75 Y HA 0.688 5.239 4.550 0.002 0.000 0.342 75 Y C 0.247 176.214 175.900 0.111 0.000 1.021 75 Y CA -0.536 57.574 58.100 0.016 0.000 1.079 75 Y CB 2.325 40.706 38.460 -0.132 0.000 1.226 75 Y HN 0.695 nan 8.280 nan 0.000 0.460 76 K N 1.677 122.190 120.400 0.188 0.000 2.513 76 K HA 0.281 4.602 4.320 0.002 0.000 0.251 76 K C -1.370 175.118 176.600 -0.186 0.000 0.939 76 K CA -0.518 55.612 56.287 -0.262 0.000 0.793 76 K CB 1.188 33.255 32.500 -0.722 0.000 1.241 76 K HN 0.747 nan 8.250 nan 0.000 0.431 77 D N 3.107 123.374 120.400 -0.222 0.000 2.708 77 D HA -0.190 4.452 4.640 0.002 0.000 0.236 77 D C 0.635 176.906 176.300 -0.048 0.000 1.146 77 D CA 1.935 55.860 54.000 -0.125 0.000 0.662 77 D CB -1.237 39.483 40.800 -0.134 0.000 1.059 77 D HN 1.104 nan 8.370 nan 0.000 0.428 78 G N -0.824 107.969 108.800 -0.012 0.000 2.162 78 G HA2 -0.369 3.592 3.960 0.002 0.000 0.260 78 G HA3 -0.369 3.592 3.960 0.002 0.000 0.260 78 G C 0.237 175.174 174.900 0.061 0.000 0.976 78 G CA 0.836 45.943 45.100 0.012 0.000 0.655 78 G HN 0.507 nan 8.290 nan 0.000 0.533 79 K N 0.286 120.752 120.400 0.111 0.000 2.378 79 K HA 0.470 4.791 4.320 0.002 0.000 0.252 79 K C -0.064 176.645 176.600 0.181 0.000 0.931 79 K CA -0.757 55.610 56.287 0.133 0.000 0.794 79 K CB 2.057 34.589 32.500 0.052 0.000 1.181 79 K HN 0.265 nan 8.250 nan 0.000 0.425 80 E N 2.917 123.155 120.200 0.064 0.000 2.415 80 E HA -0.037 4.314 4.350 0.002 0.000 0.263 80 E C -0.416 176.112 176.600 -0.121 0.000 0.995 80 E CA 0.195 56.369 56.400 -0.377 0.000 0.915 80 E CB 0.353 29.761 29.700 -0.487 0.000 0.951 80 E HN 0.607 nan 8.360 nan 0.000 0.449 81 F N 2.595 122.369 119.950 -0.292 0.000 2.856 81 F HA 0.367 4.896 4.527 0.002 0.000 0.338 81 F C -0.463 175.259 175.800 -0.129 0.000 1.100 81 F CA -0.686 57.213 58.000 -0.168 0.000 1.150 81 F CB 0.395 39.324 39.000 -0.119 0.000 1.101 81 F HN 0.433 nan 8.300 nan 0.000 0.548 82 H N 1.079 119.562 119.070 -0.979 0.000 3.029 82 H HA 0.611 5.169 4.556 0.002 0.000 0.358 82 H C -1.533 173.458 175.328 -0.561 0.000 1.129 82 H CA -0.943 54.649 56.048 -0.760 0.000 1.230 82 H CB 1.567 30.649 29.762 -1.135 0.000 1.827 82 H HN 0.227 nan 8.280 nan 0.000 0.530 83 R N 4.705 124.668 120.500 -0.895 0.000 2.531 83 R HA 0.294 4.635 4.340 0.002 0.000 0.293 83 R C -1.280 174.612 176.300 -0.679 0.000 1.124 83 R CA -0.495 55.211 56.100 -0.657 0.000 0.945 83 R CB 0.956 31.009 30.300 -0.412 0.000 1.195 83 R HN 0.853 nan 8.270 nan 0.000 0.433 84 N N 0.273 118.591 118.700 -0.636 0.000 2.448 84 N HA 0.297 5.038 4.740 0.002 0.000 0.274 84 N C -1.262 174.077 175.510 -0.284 0.000 1.239 84 N CA -0.346 52.439 53.050 -0.442 0.000 0.982 84 N CB 1.461 39.617 38.487 -0.552 0.000 1.199 84 N HN 0.338 nan 8.380 nan 0.000 0.576 85 S N 1.284 116.921 115.700 -0.104 0.000 2.733 85 S HA 0.198 4.669 4.470 0.002 0.000 0.294 85 S C 0.455 175.147 174.600 0.152 0.000 1.149 85 S CA -0.677 57.516 58.200 -0.013 0.000 1.034 85 S CB 1.010 64.212 63.200 0.004 0.000 1.015 85 S HN 0.563 nan 8.310 nan 0.000 0.486 86 L N 6.150 127.421 121.223 0.079 0.000 2.043 86 L HA -0.016 4.326 4.340 0.002 0.000 0.212 86 L C 1.981 178.863 176.870 0.019 0.000 1.075 86 L CA 1.918 56.757 54.840 -0.001 0.000 0.752 86 L CB -0.571 41.261 42.059 -0.380 0.000 0.891 86 L HN 0.867 nan 8.230 nan 0.000 0.432 87 L N -0.598 120.706 121.223 0.136 0.000 2.017 87 L HA -0.264 4.077 4.340 0.002 0.000 0.208 87 L C 2.815 179.729 176.870 0.073 0.000 1.073 87 L CA 1.960 56.902 54.840 0.170 0.000 0.745 87 L CB -0.330 41.855 42.059 0.210 0.000 0.894 87 L HN 0.403 nan 8.230 nan 0.000 0.432 88 R N -0.276 120.267 120.500 0.071 0.000 2.092 88 R HA -0.146 4.195 4.340 0.002 0.000 0.231 88 R C 2.194 178.517 176.300 0.039 0.000 1.119 88 R CA 1.343 57.474 56.100 0.052 0.000 0.970 88 R CB -0.208 30.128 30.300 0.060 0.000 0.864 88 R HN 0.444 nan 8.270 nan 0.000 0.440 89 A N 0.846 123.694 122.820 0.047 0.000 1.873 89 A HA -0.082 4.239 4.320 0.002 0.000 0.215 89 A C 2.102 179.621 177.584 -0.109 0.000 1.186 89 A CA 1.178 53.195 52.037 -0.034 0.000 0.616 89 A CB -0.365 18.532 19.000 -0.173 0.000 0.823 89 A HN 0.350 nan 8.150 nan 0.000 0.442 90 L N -1.749 119.403 121.223 -0.118 0.000 2.298 90 L HA 0.289 4.630 4.340 0.002 0.000 0.209 90 L C 1.279 178.077 176.870 -0.120 0.000 1.084 90 L CA 0.497 55.241 54.840 -0.160 0.000 0.816 90 L CB -0.877 41.093 42.059 -0.148 0.000 0.967 90 L HN 0.641 nan 8.230 nan 0.000 0.460 91 G N 0.832 109.602 108.800 -0.050 0.000 2.705 91 G HA2 -0.296 3.666 3.960 0.002 0.000 0.686 91 G HA3 -0.296 3.666 3.960 0.002 0.000 0.686 91 G C 0.084 174.976 174.900 -0.013 0.000 1.285 91 G CA 0.063 45.145 45.100 -0.030 0.000 0.800 91 G HN 0.240 nan 8.290 nan 0.000 0.611 92 N N -0.017 118.682 118.700 -0.003 0.000 2.149 92 N HA -0.128 4.613 4.740 0.002 0.000 0.188 92 N C 1.991 177.511 175.510 0.016 0.000 1.019 92 N CA 2.459 55.511 53.050 0.002 0.000 0.857 92 N CB -0.083 38.400 38.487 -0.007 0.000 0.997 92 N HN 0.819 nan 8.380 nan 0.000 0.426 93 E N 0.166 120.372 120.200 0.010 0.000 2.051 93 E HA -0.188 4.163 4.350 0.002 0.000 0.192 93 E C 1.589 178.218 176.600 0.049 0.000 0.991 93 E CA 1.116 57.535 56.400 0.031 0.000 0.799 93 E CB 0.008 29.725 29.700 0.027 0.000 0.748 93 E HN 0.343 nan 8.360 nan 0.000 0.449 94 K N 0.102 120.488 120.400 -0.024 0.000 2.148 94 K HA -0.070 4.251 4.320 0.002 0.000 0.204 94 K C 2.184 178.841 176.600 0.095 0.000 1.050 94 K CA 1.083 57.325 56.287 -0.075 0.000 0.942 94 K CB 0.077 32.258 32.500 -0.532 0.000 0.724 94 K HN 0.053 nan 8.250 nan 0.000 0.446 95 V N 1.138 121.122 119.914 0.117 0.000 2.261 95 V HA -0.238 3.883 4.120 0.002 0.000 0.246 95 V C 2.288 178.520 176.094 0.231 0.000 1.047 95 V CA 1.585 64.052 62.300 0.278 0.000 1.015 95 V CB -0.335 31.624 31.823 0.227 0.000 0.642 95 V HN 0.071 nan 8.190 nan 0.000 0.446 96 V N 0.233 120.226 119.914 0.131 0.000 2.343 96 V HA -0.252 3.869 4.120 0.002 0.000 0.247 96 V C 2.709 178.880 176.094 0.129 0.000 1.051 96 V CA 1.977 64.339 62.300 0.103 0.000 1.036 96 V CB -1.183 30.678 31.823 0.063 0.000 0.654 96 V HN 0.562 nan 8.190 nan 0.000 0.451 97 A N -0.520 122.397 122.820 0.162 0.000 1.908 97 A HA -0.266 4.055 4.320 0.002 0.000 0.218 97 A C 2.129 179.815 177.584 0.170 0.000 1.181 97 A CA 2.190 54.358 52.037 0.217 0.000 0.627 97 A CB -0.735 18.453 19.000 0.313 0.000 0.818 97 A HN 0.531 nan 8.150 nan 0.000 0.445 98 F N 0.954 120.816 119.950 -0.146 0.000 2.113 98 F HA -0.177 4.351 4.527 0.002 0.000 0.297 98 F C 2.405 178.109 175.800 -0.159 0.000 1.103 98 F CA 2.227 60.001 58.000 -0.378 0.000 1.248 98 F CB -0.208 38.495 39.000 -0.494 0.000 0.999 98 F HN 0.133 nan 8.300 nan 0.000 0.475 99 V N -1.414 118.534 119.914 0.057 0.000 2.358 99 V HA -0.226 3.895 4.120 0.002 0.000 0.246 99 V C 2.215 178.286 176.094 -0.037 0.000 1.047 99 V CA 1.956 64.266 62.300 0.017 0.000 1.035 99 V CB -1.080 30.823 31.823 0.133 0.000 0.658 99 V HN 0.298 nan 8.190 nan 0.000 0.452 100 K N 0.534 120.936 120.400 0.004 0.000 2.057 100 K HA -0.205 4.117 4.320 0.002 0.000 0.207 100 K C 2.314 178.919 176.600 0.009 0.000 1.049 100 K CA 1.942 58.215 56.287 -0.023 0.000 0.931 100 K CB -0.263 32.276 32.500 0.066 0.000 0.714 100 K HN 0.430 nan 8.250 nan 0.000 0.440 101 K N 1.220 121.670 120.400 0.083 0.000 2.026 101 K HA -0.118 4.203 4.320 0.002 0.000 0.208 101 K C 1.956 178.530 176.600 -0.042 0.000 1.048 101 K CA 1.546 57.882 56.287 0.082 0.000 0.929 101 K CB -0.568 32.019 32.500 0.145 0.000 0.713 101 K HN 0.133 nan 8.250 nan 0.000 0.439 102 C N 0.382 119.578 119.300 -0.174 0.000 2.398 102 C HA -0.096 4.365 4.460 0.002 0.000 0.276 102 C C 2.534 177.475 174.990 -0.081 0.000 1.222 102 C CA 0.831 59.763 59.018 -0.143 0.000 1.746 102 C CB -1.035 26.601 27.740 -0.172 0.000 2.039 102 C HN 0.480 nan 8.230 nan 0.000 0.470 103 L N -0.667 120.489 121.223 -0.111 0.000 2.056 103 L HA -0.168 4.173 4.340 0.002 0.000 0.207 103 L C 2.486 179.255 176.870 -0.168 0.000 1.078 103 L CA 1.786 56.530 54.840 -0.160 0.000 0.749 103 L CB -0.892 41.043 42.059 -0.207 0.000 0.901 103 L HN 0.500 nan 8.230 nan 0.000 0.433 104 H N -0.382 118.645 119.070 -0.071 0.000 2.319 104 H HA -0.167 4.390 4.556 0.002 0.000 0.299 104 H C 2.359 177.642 175.328 -0.074 0.000 1.092 104 H CA 1.457 57.464 56.048 -0.068 0.000 1.302 104 H CB 0.035 29.762 29.762 -0.057 0.000 1.373 104 H HN 0.176 nan 8.280 nan 0.000 0.497 105 L N -0.082 121.173 121.223 0.054 0.000 2.017 105 L HA -0.170 4.171 4.340 0.002 0.000 0.208 105 L C 2.220 179.085 176.870 -0.009 0.000 1.073 105 L CA 1.105 55.951 54.840 0.010 0.000 0.745 105 L CB -0.270 41.788 42.059 -0.001 0.000 0.894 105 L HN 0.319 nan 8.230 nan 0.000 0.432 106 I N -0.334 120.211 120.570 -0.042 0.000 2.353 106 I HA -0.226 3.945 4.170 0.002 0.000 0.248 106 I C 2.749 178.774 176.117 -0.154 0.000 1.119 106 I CA 0.938 62.185 61.300 -0.088 0.000 1.417 106 I CB -0.377 37.542 38.000 -0.136 0.000 1.078 106 I HN 0.180 nan 8.210 nan 0.000 0.421 107 A N 0.283 123.005 122.820 -0.163 0.000 1.972 107 A HA -0.230 4.092 4.320 0.002 0.000 0.219 107 A C 1.836 179.377 177.584 -0.072 0.000 1.169 107 A CA 1.925 53.873 52.037 -0.148 0.000 0.635 107 A CB -0.453 18.479 19.000 -0.113 0.000 0.810 107 A HN 0.330 nan 8.150 nan 0.000 0.446 108 D N -0.811 119.567 120.400 -0.036 0.000 2.347 108 D HA 0.082 4.723 4.640 0.002 0.000 0.213 108 D C 0.036 176.329 176.300 -0.010 0.000 0.985 108 D CA 0.081 54.071 54.000 -0.016 0.000 0.879 108 D CB -0.166 40.629 40.800 -0.007 0.000 0.919 108 D HN 0.189 nan 8.370 nan 0.000 0.526 109 L N 1.468 122.686 121.223 -0.009 0.000 2.499 109 L HA 0.007 4.348 4.340 0.002 0.000 0.273 109 L C 0.450 177.335 176.870 0.024 0.000 1.195 109 L CA 0.237 55.088 54.840 0.019 0.000 0.882 109 L CB 0.472 42.557 42.059 0.043 0.000 1.133 109 L HN -0.210 nan 8.230 nan 0.000 0.483 110 D N 4.676 125.095 120.400 0.030 0.000 2.631 110 D HA 0.256 4.897 4.640 0.002 0.000 0.227 110 D C -0.367 175.964 176.300 0.051 0.000 1.146 110 D CA -0.095 53.924 54.000 0.031 0.000 1.009 110 D CB -0.283 40.529 40.800 0.020 0.000 1.057 110 D HN 0.364 nan 8.370 nan 0.000 0.509 111 I N -0.908 119.706 120.570 0.073 0.000 2.646 111 I HA 0.573 4.744 4.170 0.002 0.000 0.299 111 I C -1.636 174.539 176.117 0.095 0.000 1.036 111 I CA -1.987 59.377 61.300 0.107 0.000 1.074 111 I CB 2.277 40.393 38.000 0.193 0.000 1.258 111 I HN -0.172 nan 8.210 nan 0.000 0.430 112 P HA 0.043 nan 4.420 nan 0.000 0.222 112 P C 0.276 177.625 177.300 0.083 0.000 1.153 112 P CA 0.695 63.839 63.100 0.073 0.000 0.798 112 P CB 0.464 32.202 31.700 0.063 0.000 0.796 113 V N 1.016 120.998 119.914 0.113 0.000 2.487 113 V HA 0.346 4.468 4.120 0.002 0.000 0.298 113 V C -0.378 175.789 176.094 0.121 0.000 1.028 113 V CA -0.458 61.906 62.300 0.106 0.000 0.860 113 V CB 1.834 33.720 31.823 0.105 0.000 0.991 113 V HN 0.030 nan 8.190 nan 0.000 0.427 114 Q N 4.020 123.897 119.800 0.128 0.000 2.345 114 Q HA 0.611 4.952 4.340 0.002 0.000 0.275 114 Q C -0.456 175.665 176.000 0.203 0.000 1.063 114 Q CA -0.893 55.041 55.803 0.219 0.000 0.819 114 Q CB 3.379 32.276 28.738 0.265 0.000 1.356 114 Q HN 0.529 nan 8.270 nan 0.000 0.418 115 R N 0.263 120.853 120.500 0.150 0.000 2.450 115 R HA 0.584 4.925 4.340 0.002 0.000 0.149 115 R C 0.177 176.433 176.300 -0.074 0.000 1.895 115 R CA 0.491 56.600 56.100 0.014 0.000 1.488 115 R CB 0.069 30.315 30.300 -0.089 0.000 1.316 115 R HN 0.744 nan 8.270 nan 0.000 0.474 116 G N -0.738 107.728 108.800 -0.556 0.000 2.632 116 G HA2 0.370 4.331 3.960 0.002 0.000 0.292 116 G HA3 0.370 4.331 3.960 0.002 0.000 0.292 116 G C -1.281 173.137 174.900 -0.803 0.000 1.465 116 G CA -0.059 44.679 45.100 -0.603 0.000 0.824 116 G HN 0.120 nan 8.290 nan 0.000 0.509 117 T N 0.479 114.723 114.554 -0.517 0.000 3.574 117 T HA -0.208 4.143 4.350 0.002 0.000 0.406 117 T C 0.731 175.194 174.700 -0.395 0.000 0.765 117 T CA 1.384 63.305 62.100 -0.299 0.000 2.116 117 T CB -1.466 67.290 68.868 -0.186 0.000 1.724 117 T HN 0.620 nan 8.240 nan 0.000 0.738 118 F N -0.412 119.523 119.950 -0.024 0.000 2.387 118 F HA 0.284 4.812 4.527 0.001 0.000 0.294 118 F C 1.430 177.211 175.800 -0.032 0.000 1.093 118 F CA 0.094 58.068 58.000 -0.044 0.000 1.420 118 F CB 0.660 39.635 39.000 -0.041 0.000 1.086 118 F HN 0.313 nan 8.300 nan 0.000 0.531 119 V N 0.808 120.833 119.914 0.184 0.000 2.398 119 V HA 0.213 4.334 4.120 0.002 0.000 0.282 119 V C -0.614 175.594 176.094 0.190 0.000 1.014 119 V CA -1.052 61.349 62.300 0.168 0.000 0.838 119 V CB 1.465 33.392 31.823 0.173 0.000 1.018 119 V HN 0.061 nan 8.190 nan 0.000 0.432 120 E N 4.078 124.383 120.200 0.175 0.000 2.174 120 E HA 0.434 4.785 4.350 0.002 0.000 0.282 120 E C -1.473 175.291 176.600 0.272 0.000 0.992 120 E CA -0.670 55.837 56.400 0.178 0.000 0.803 120 E CB 1.226 30.977 29.700 0.085 0.000 1.090 120 E HN 0.509 nan 8.360 nan 0.000 0.396 121 F N 5.476 125.505 119.950 0.132 0.000 2.371 121 F HA 0.377 4.905 4.527 0.002 0.000 0.363 121 F C -0.170 175.632 175.800 0.003 0.000 1.122 121 F CA -0.445 57.602 58.000 0.079 0.000 1.129 121 F CB 0.378 39.435 39.000 0.094 0.000 1.173 121 F HN 0.437 nan 8.300 nan 0.000 0.489 122 R N 3.743 123.981 120.500 -0.437 0.000 2.867 122 R HA 0.355 4.696 4.340 0.002 0.000 0.227 122 R C 0.911 176.892 176.300 -0.532 0.000 1.372 122 R CA -0.818 55.096 56.100 -0.311 0.000 1.083 122 R CB 0.421 30.615 30.300 -0.177 0.000 1.596 122 R HN 0.552 nan 8.270 nan 0.000 0.522 123 N N -0.218 118.301 118.700 -0.302 0.000 2.069 123 N HA -0.134 4.607 4.740 0.002 0.000 0.191 123 N C 1.377 176.691 175.510 -0.327 0.000 1.031 123 N CA 1.789 54.670 53.050 -0.280 0.000 0.852 123 N CB -0.075 38.290 38.487 -0.203 0.000 1.018 123 N HN 0.715 nan 8.380 nan 0.000 0.423 124 G N -0.914 107.713 108.800 -0.289 0.000 3.228 124 G HA2 0.371 4.332 3.960 0.002 0.000 0.245 124 G HA3 0.371 4.332 3.960 0.002 0.000 0.245 124 G C -0.003 174.871 174.900 -0.044 0.000 1.051 124 G CA -0.137 44.862 45.100 -0.168 0.000 0.809 124 G HN 0.249 nan 8.290 nan 0.000 0.531 125 M N -1.935 117.503 119.600 -0.270 0.000 2.643 125 M HA 0.638 5.119 4.480 0.002 0.000 0.276 125 M C -1.951 174.115 176.300 -0.390 0.000 1.200 125 M CA -0.917 54.269 55.300 -0.191 0.000 0.863 125 M CB 1.268 33.944 32.600 0.126 0.000 1.711 125 M HN -0.185 nan 8.290 nan 0.000 0.492 126 F N 1.258 121.163 119.950 -0.074 0.000 2.379 126 F HA 0.523 5.051 4.527 0.002 0.000 0.332 126 F C 0.509 176.317 175.800 0.013 0.000 1.096 126 F CA -0.295 57.696 58.000 -0.015 0.000 1.105 126 F CB 0.936 39.967 39.000 0.052 0.000 1.189 126 F HN 0.626 nan 8.300 nan 0.000 0.515 127 N N 1.750 120.568 118.700 0.196 0.000 2.399 127 N HA 0.447 5.188 4.740 0.002 0.000 0.280 127 N C -1.976 173.514 175.510 -0.033 0.000 1.008 127 N CA -0.190 52.895 53.050 0.059 0.000 0.894 127 N CB 1.746 40.258 38.487 0.042 0.000 1.273 127 N HN 0.372 nan 8.380 nan 0.000 0.486 128 V N 1.953 121.684 119.914 -0.304 0.000 2.448 128 V HA 0.440 4.561 4.120 0.002 0.000 0.295 128 V C -0.011 175.812 176.094 -0.452 0.000 1.025 128 V CA -0.693 61.357 62.300 -0.418 0.000 0.859 128 V CB 1.346 32.774 31.823 -0.658 0.000 0.988 128 V HN 0.677 nan 8.190 nan 0.000 0.431 129 S N 5.555 121.152 115.700 -0.173 0.000 2.605 129 S HA 0.551 5.022 4.470 0.002 0.000 0.308 129 S C -1.949 172.663 174.600 0.021 0.000 1.113 129 S CA -1.461 56.668 58.200 -0.118 0.000 1.049 129 S CB 2.197 65.299 63.200 -0.164 0.000 1.001 129 S HN 0.495 nan 8.310 nan 0.000 0.480 130 P HA -0.018 nan 4.420 nan 0.000 0.217 130 P C 1.295 178.643 177.300 0.080 0.000 1.150 130 P CA 0.708 63.858 63.100 0.084 0.000 0.832 130 P CB 0.130 31.915 31.700 0.141 0.000 0.787 131 I N -2.299 118.117 120.570 -0.257 0.000 2.585 131 I HA 0.215 4.387 4.170 0.002 0.000 0.254 131 I C 0.436 176.466 176.117 -0.145 0.000 1.129 131 I CA 0.937 62.120 61.300 -0.195 0.000 1.455 131 I CB -0.141 37.536 38.000 -0.538 0.000 1.111 131 I HN 0.046 nan 8.210 nan 0.000 0.433 132 G N 0.937 109.539 108.800 -0.329 0.000 2.911 132 G HA2 -0.163 3.798 3.960 0.002 0.000 0.686 132 G HA3 -0.163 3.798 3.960 0.002 0.000 0.686 132 G C 0.113 174.782 174.900 -0.386 0.000 1.136 132 G CA -0.405 44.307 45.100 -0.647 0.000 0.764 132 G HN 0.283 nan 8.290 nan 0.000 0.626 133 R N 0.920 121.229 120.500 -0.319 0.000 2.237 133 R HA -0.034 4.307 4.340 0.002 0.000 0.219 133 R C 1.537 177.739 176.300 -0.164 0.000 1.080 133 R CA 1.062 57.049 56.100 -0.188 0.000 0.995 133 R CB -0.033 30.188 30.300 -0.133 0.000 0.875 133 R HN 0.474 nan 8.270 nan 0.000 0.462 134 N N 1.088 119.662 118.700 -0.211 0.000 2.449 134 N HA -0.029 4.712 4.740 0.002 0.000 0.191 134 N C 0.659 176.101 175.510 -0.114 0.000 1.161 134 N CA 0.291 53.254 53.050 -0.146 0.000 0.863 134 N CB -0.216 38.182 38.487 -0.147 0.000 0.980 134 N HN 0.296 nan 8.380 nan 0.000 0.458 135 C N 0.611 119.838 119.300 -0.122 0.000 2.604 135 C HA 0.551 5.013 4.460 0.002 0.000 0.396 135 C C 1.543 176.506 174.990 -0.045 0.000 1.282 135 C CA -1.477 57.495 59.018 -0.076 0.000 2.292 135 C CB 0.176 27.870 27.740 -0.078 0.000 2.633 135 C HN 0.395 nan 8.230 nan 0.000 0.620 136 S N 1.352 117.039 115.700 -0.022 0.000 2.596 136 S HA 0.117 4.588 4.470 0.002 0.000 0.260 136 S C 0.928 175.528 174.600 0.001 0.000 1.336 136 S CA 0.484 58.678 58.200 -0.009 0.000 0.993 136 S CB 0.687 63.886 63.200 -0.001 0.000 0.923 136 S HN 0.974 nan 8.310 nan 0.000 0.567 137 Q N 1.000 120.803 119.800 0.005 0.000 2.124 137 Q HA -0.198 4.144 4.340 0.002 0.000 0.202 137 Q C 2.323 178.339 176.000 0.027 0.000 0.977 137 Q CA 2.479 58.290 55.803 0.015 0.000 0.850 137 Q CB -0.684 28.061 28.738 0.011 0.000 0.901 137 Q HN 0.971 nan 8.270 nan 0.000 0.429 138 Q N -0.794 119.020 119.800 0.024 0.000 2.167 138 Q HA -0.128 4.213 4.340 0.002 0.000 0.202 138 Q C 1.727 177.753 176.000 0.044 0.000 0.970 138 Q CA 1.570 57.392 55.803 0.031 0.000 0.855 138 Q CB -0.288 28.464 28.738 0.024 0.000 0.911 138 Q HN 0.435 nan 8.270 nan 0.000 0.438 139 E N 0.892 121.117 120.200 0.043 0.000 2.150 139 E HA -0.113 4.238 4.350 0.002 0.000 0.193 139 E C 2.079 178.737 176.600 0.097 0.000 0.985 139 E CA 0.814 57.250 56.400 0.061 0.000 0.814 139 E CB 0.087 29.810 29.700 0.037 0.000 0.752 139 E HN 0.355 nan 8.360 nan 0.000 0.466 140 R N 0.793 121.340 120.500 0.078 0.000 2.066 140 R HA -0.121 4.220 4.340 0.002 0.000 0.232 140 R C 1.861 178.249 176.300 0.147 0.000 1.131 140 R CA 1.498 57.667 56.100 0.115 0.000 0.955 140 R CB -0.151 30.191 30.300 0.070 0.000 0.851 140 R HN 0.142 nan 8.270 nan 0.000 0.432 141 D N 0.770 121.226 120.400 0.094 0.000 2.123 141 D HA -0.169 4.473 4.640 0.002 0.000 0.196 141 D C 1.708 178.051 176.300 0.072 0.000 0.992 141 D CA 1.313 55.357 54.000 0.073 0.000 0.833 141 D CB -0.177 40.652 40.800 0.048 0.000 0.954 141 D HN 0.356 nan 8.370 nan 0.000 0.455 142 E N -0.307 119.943 120.200 0.084 0.000 2.077 142 E HA -0.150 4.201 4.350 0.002 0.000 0.193 142 E C 1.868 178.522 176.600 0.090 0.000 0.989 142 E CA 0.532 56.977 56.400 0.074 0.000 0.800 142 E CB -0.201 29.548 29.700 0.081 0.000 0.746 142 E HN 0.225 nan 8.360 nan 0.000 0.452 143 F N 1.865 121.828 119.950 0.021 0.000 2.146 143 F HA -0.130 4.399 4.527 0.003 0.000 0.298 143 F C 2.249 178.063 175.800 0.023 0.000 1.096 143 F CA 1.594 59.611 58.000 0.027 0.000 1.275 143 F CB -0.034 38.990 39.000 0.040 0.000 1.008 143 F HN -0.063 nan 8.300 nan 0.000 0.480 144 E N 0.292 120.521 120.200 0.048 0.000 2.065 144 E HA -0.316 4.036 4.350 0.002 0.000 0.201 144 E C 1.968 178.480 176.600 -0.147 0.000 1.016 144 E CA 1.906 58.285 56.400 -0.036 0.000 0.818 144 E CB -0.255 29.477 29.700 0.053 0.000 0.749 144 E HN 0.384 nan 8.360 nan 0.000 0.453 145 N N 0.830 119.470 118.700 -0.099 0.000 2.094 145 N HA -0.190 4.552 4.740 0.002 0.000 0.191 145 N C 1.788 177.190 175.510 -0.179 0.000 1.023 145 N CA 0.888 53.874 53.050 -0.108 0.000 0.857 145 N CB -0.530 37.920 38.487 -0.060 0.000 1.013 145 N HN 0.243 nan 8.380 nan 0.000 0.426 146 L N 1.111 122.188 121.223 -0.242 0.000 2.056 146 L HA -0.160 4.181 4.340 0.002 0.000 0.207 146 L C 1.576 178.214 176.870 -0.387 0.000 1.078 146 L CA 1.834 56.507 54.840 -0.279 0.000 0.749 146 L CB -0.734 41.163 42.059 -0.270 0.000 0.901 146 L HN 0.079 nan 8.230 nan 0.000 0.433 147 D N -0.356 119.700 120.400 -0.573 0.000 2.183 147 D HA -0.158 4.483 4.640 0.002 0.000 0.203 147 D C 2.129 178.206 176.300 -0.372 0.000 0.969 147 D CA 1.009 54.700 54.000 -0.515 0.000 0.842 147 D CB 0.240 40.676 40.800 -0.607 0.000 0.957 147 D HN 0.215 nan 8.370 nan 0.000 0.484 148 K N 0.076 120.294 120.400 -0.303 0.000 2.211 148 K HA -0.133 4.188 4.320 0.002 0.000 0.203 148 K C 1.990 178.343 176.600 -0.412 0.000 1.050 148 K CA 0.914 57.035 56.287 -0.277 0.000 0.945 148 K CB 0.023 32.437 32.500 -0.144 0.000 0.732 148 K HN 0.357 nan 8.250 nan 0.000 0.451 149 E N 1.134 121.127 120.200 -0.345 0.000 2.051 149 E HA -0.103 4.248 4.350 0.002 0.000 0.189 149 E C 1.776 178.148 176.600 -0.379 0.000 0.979 149 E CA 0.774 57.002 56.400 -0.288 0.000 0.803 149 E CB 0.290 29.889 29.700 -0.168 0.000 0.761 149 E HN 0.129 nan 8.360 nan 0.000 0.451 150 R N -1.175 119.101 120.500 -0.374 0.000 2.335 150 R HA 0.130 4.471 4.340 0.002 0.000 0.210 150 R C -0.150 176.088 176.300 -0.103 0.000 0.892 150 R CA 0.387 56.372 56.100 -0.191 0.000 1.048 150 R CB 0.391 30.625 30.300 -0.111 0.000 1.067 150 R HN 0.286 nan 8.270 nan 0.000 0.524 151 H N -0.461 118.572 119.070 -0.062 0.000 2.826 151 H HA -0.161 4.397 4.556 0.002 0.000 0.306 151 H C 0.992 176.310 175.328 -0.017 0.000 1.235 151 H CA 0.929 56.952 56.048 -0.042 0.000 1.150 151 H CB -2.054 27.684 29.762 -0.041 0.000 1.409 151 H HN 0.276 nan 8.280 nan 0.000 0.420 152 I N 0.113 120.715 120.570 0.054 0.000 2.226 152 I HA -0.243 3.928 4.170 0.002 0.000 0.245 152 I C 2.745 178.965 176.117 0.171 0.000 1.100 152 I CA 1.371 62.742 61.300 0.118 0.000 1.374 152 I CB -0.190 37.908 38.000 0.163 0.000 1.057 152 I HN 0.209 nan 8.210 nan 0.000 0.413 153 R N 0.276 120.902 120.500 0.210 0.000 2.075 153 R HA -0.187 4.154 4.340 0.002 0.000 0.232 153 R C 2.250 178.527 176.300 -0.038 0.000 1.126 153 R CA 1.428 57.657 56.100 0.214 0.000 0.963 153 R CB -0.286 30.208 30.300 0.324 0.000 0.858 153 R HN 0.396 nan 8.270 nan 0.000 0.435 154 E N 0.716 120.910 120.200 -0.010 0.000 2.077 154 E HA -0.210 4.141 4.350 0.002 0.000 0.193 154 E C 1.931 178.463 176.600 -0.113 0.000 0.989 154 E CA 1.076 57.429 56.400 -0.079 0.000 0.800 154 E CB 0.205 29.906 29.700 0.002 0.000 0.746 154 E HN -0.021 nan 8.360 nan 0.000 0.452 155 K N 0.562 120.936 120.400 -0.043 0.000 2.026 155 K HA -0.148 4.173 4.320 0.002 0.000 0.208 155 K C 2.173 178.723 176.600 -0.083 0.000 1.048 155 K CA 0.723 56.979 56.287 -0.051 0.000 0.929 155 K CB -0.510 31.991 32.500 0.001 0.000 0.713 155 K HN 0.160 nan 8.250 nan 0.000 0.439 156 L N 1.396 122.589 121.223 -0.050 0.000 2.017 156 L HA -0.116 4.226 4.340 0.002 0.000 0.208 156 L C 2.293 179.060 176.870 -0.172 0.000 1.073 156 L CA 1.379 56.202 54.840 -0.028 0.000 0.745 156 L CB -0.533 41.618 42.059 0.153 0.000 0.894 156 L HN 0.144 nan 8.230 nan 0.000 0.432 157 I N -1.207 119.120 120.570 -0.405 0.000 2.163 157 I HA -0.358 3.813 4.170 0.002 0.000 0.243 157 I C 2.722 178.529 176.117 -0.517 0.000 1.085 157 I CA 1.321 62.247 61.300 -0.623 0.000 1.347 157 I CB -0.340 37.244 38.000 -0.693 0.000 1.044 157 I HN 0.272 nan 8.210 nan 0.000 0.408 158 R N 1.019 121.317 120.500 -0.336 0.000 2.080 158 R HA -0.227 4.114 4.340 0.002 0.000 0.236 158 R C 2.193 178.355 176.300 -0.230 0.000 1.137 158 R CA 1.980 57.925 56.100 -0.258 0.000 0.943 158 R CB -0.163 30.030 30.300 -0.178 0.000 0.846 158 R HN 0.396 nan 8.270 nan 0.000 0.431 159 E N 0.010 120.095 120.200 -0.191 0.000 2.085 159 E HA -0.210 4.141 4.350 0.002 0.000 0.194 159 E C 1.957 178.437 176.600 -0.201 0.000 0.994 159 E CA 1.050 57.349 56.400 -0.169 0.000 0.801 159 E CB -0.031 29.594 29.700 -0.125 0.000 0.743 159 E HN 0.175 nan 8.360 nan 0.000 0.453 160 L N 1.330 122.443 121.223 -0.184 0.000 2.046 160 L HA -0.176 4.165 4.340 0.002 0.000 0.208 160 L C 1.987 178.826 176.870 -0.051 0.000 1.077 160 L CA 1.750 56.542 54.840 -0.080 0.000 0.747 160 L CB -0.647 41.476 42.059 0.106 0.000 0.896 160 L HN 0.026 nan 8.230 nan 0.000 0.432 161 K N -0.573 119.688 120.400 -0.232 0.000 2.097 161 K HA -0.165 4.156 4.320 0.002 0.000 0.206 161 K C 1.923 178.464 176.600 -0.098 0.000 1.049 161 K CA 1.238 57.447 56.287 -0.130 0.000 0.933 161 K CB -0.045 32.312 32.500 -0.238 0.000 0.717 161 K HN 0.411 nan 8.250 nan 0.000 0.442 162 E N 0.439 120.543 120.200 -0.161 0.000 2.106 162 E HA -0.141 4.210 4.350 0.002 0.000 0.192 162 E C 1.987 178.444 176.600 -0.237 0.000 0.984 162 E CA 0.963 57.265 56.400 -0.164 0.000 0.806 162 E CB -0.027 29.576 29.700 -0.162 0.000 0.750 162 E HN 0.318 nan 8.360 nan 0.000 0.458 163 A N 0.352 122.943 122.820 -0.382 0.000 1.968 163 A HA -0.039 4.282 4.320 0.002 0.000 0.217 163 A C 0.979 178.024 177.584 -0.898 0.000 1.169 163 A CA 0.803 52.405 52.037 -0.725 0.000 0.638 163 A CB -0.046 18.322 19.000 -1.054 0.000 0.812 163 A HN 0.211 nan 8.150 nan 0.000 0.446 164 F N -0.854 118.984 119.950 -0.187 0.000 2.623 164 F HA 0.266 4.795 4.527 0.002 0.000 0.361 164 F C -1.675 174.064 175.800 -0.102 0.000 1.469 164 F CA -1.511 56.289 58.000 -0.334 0.000 1.126 164 F CB 1.243 39.855 39.000 -0.647 0.000 1.221 164 F HN 0.091 nan 8.300 nan 0.000 0.536 165 P HA -0.173 nan 4.420 nan 0.000 0.218 165 P C 1.008 178.409 177.300 0.167 0.000 1.149 165 P CA 1.490 64.655 63.100 0.110 0.000 0.817 165 P CB 0.138 31.866 31.700 0.046 0.000 0.785 166 D N -1.612 118.911 120.400 0.205 0.000 2.350 166 D HA -0.181 4.460 4.640 0.002 0.000 0.216 166 D C 1.377 177.894 176.300 0.361 0.000 0.968 166 D CA 0.760 54.910 54.000 0.250 0.000 0.894 166 D CB -1.091 39.862 40.800 0.255 0.000 0.909 166 D HN 0.159 nan 8.370 nan 0.000 0.520 167 Y N 0.734 121.122 120.300 0.147 0.000 2.561 167 Y HA 0.024 4.576 4.550 0.002 0.000 0.291 167 Y C 0.809 176.721 175.900 0.021 0.000 1.141 167 Y CA -0.112 58.036 58.100 0.081 0.000 1.303 167 Y CB -0.421 38.091 38.460 0.088 0.000 1.015 167 Y HN -0.066 nan 8.280 nan 0.000 0.547 168 Q N 0.076 119.994 119.800 0.197 0.000 2.453 168 Q HA -0.214 4.128 4.340 0.002 0.000 0.330 168 Q C -0.866 175.149 176.000 0.025 0.000 1.417 168 Q CA 0.664 56.523 55.803 0.093 0.000 0.902 168 Q CB -2.132 26.631 28.738 0.041 0.000 1.154 168 Q HN 0.458 nan 8.270 nan 0.000 0.395 169 L N -0.433 120.823 121.223 0.054 0.000 2.331 169 L HA 0.811 5.152 4.340 0.002 0.000 0.275 169 L C 0.542 177.330 176.870 -0.137 0.000 1.022 169 L CA -0.742 54.020 54.840 -0.131 0.000 0.812 169 L CB 1.737 43.650 42.059 -0.243 0.000 1.257 169 L HN 0.314 nan 8.230 nan 0.000 0.435 170 A N 2.086 124.713 122.820 -0.323 0.000 2.312 170 A HA 0.741 5.062 4.320 0.002 0.000 0.328 170 A C -1.581 175.602 177.584 -0.668 0.000 1.158 170 A CA -0.274 51.593 52.037 -0.284 0.000 0.821 170 A CB 0.667 19.572 19.000 -0.158 0.000 1.170 170 A HN 0.578 nan 8.150 nan 0.000 0.490 171 Y N 0.443 120.608 120.300 -0.226 0.000 2.338 171 Y HA 0.541 5.092 4.550 0.002 0.000 0.333 171 Y C 0.403 176.257 175.900 -0.076 0.000 0.968 171 Y CA -0.257 57.765 58.100 -0.130 0.000 1.123 171 Y CB 2.466 40.873 38.460 -0.089 0.000 1.165 171 Y HN 0.561 nan 8.280 nan 0.000 0.452 172 S N 3.458 119.231 115.700 0.122 0.000 2.707 172 S HA 0.444 4.915 4.470 0.002 0.000 0.312 172 S C -1.171 173.591 174.600 0.271 0.000 1.116 172 S CA -0.693 57.618 58.200 0.186 0.000 1.078 172 S CB 0.453 63.801 63.200 0.247 0.000 0.997 172 S HN 0.601 nan 8.310 nan 0.000 0.477 173 V N 4.658 124.707 119.914 0.224 0.000 2.530 173 V HA 0.931 5.052 4.120 0.002 0.000 0.282 173 V C 0.305 176.531 176.094 0.219 0.000 1.048 173 V CA 0.595 63.049 62.300 0.256 0.000 0.997 173 V CB 0.590 32.531 31.823 0.197 0.000 0.987 173 V HN 0.965 nan 8.190 nan 0.000 0.477 174 G N 3.344 112.280 108.800 0.228 0.000 2.733 174 G HA2 0.723 4.684 3.960 0.002 0.000 0.297 174 G HA3 0.723 4.684 3.960 0.002 0.000 0.297 174 G C -0.056 174.945 174.900 0.169 0.000 1.422 174 G CA 0.112 45.323 45.100 0.186 0.000 0.942 174 G HN 2.030 nan 8.290 nan 0.000 0.510 175 G N 0.420 109.304 108.800 0.141 0.000 2.697 175 G HA2 -0.216 3.745 3.960 0.002 0.000 0.240 175 G HA3 -0.216 3.745 3.960 0.002 0.000 0.240 175 G C 0.784 175.771 174.900 0.146 0.000 1.346 175 G CA 0.718 45.893 45.100 0.126 0.000 0.887 175 G HN 0.904 nan 8.290 nan 0.000 0.569 176 Q N -0.639 119.248 119.800 0.146 0.000 2.302 176 Q HA 0.268 4.609 4.340 0.002 0.000 0.202 176 Q C 2.437 178.621 176.000 0.307 0.000 0.936 176 Q CA 1.576 57.493 55.803 0.190 0.000 0.886 176 Q CB 0.309 29.145 28.738 0.165 0.000 0.986 176 Q HN 0.876 nan 8.270 nan 0.000 0.487 177 I N -3.791 116.911 120.570 0.220 0.000 4.439 177 I HA 0.323 4.494 4.170 0.002 0.000 0.331 177 I C 0.369 176.526 176.117 0.066 0.000 1.345 177 I CA -0.487 60.891 61.300 0.129 0.000 1.193 177 I CB 1.025 38.984 38.000 -0.068 0.000 1.221 177 I HN -0.059 nan 8.210 nan 0.000 0.429 178 S N 1.098 116.883 115.700 0.142 0.000 2.685 178 S HA 0.821 5.292 4.470 0.002 0.000 0.282 178 S C -0.872 173.883 174.600 0.257 0.000 1.159 178 S CA -0.634 57.615 58.200 0.082 0.000 0.833 178 S CB 2.091 65.280 63.200 -0.017 0.000 1.151 178 S HN 0.352 nan 8.310 nan 0.000 0.485 179 F N -0.879 119.167 119.950 0.159 0.000 2.601 179 F HA 0.777 5.306 4.527 0.003 0.000 0.309 179 F C -1.247 174.661 175.800 0.180 0.000 1.089 179 F CA -0.991 57.112 58.000 0.173 0.000 0.940 179 F CB 0.814 39.928 39.000 0.190 0.000 1.273 179 F HN 0.375 nan 8.300 nan 0.000 0.450 180 D N 1.922 122.520 120.400 0.331 0.000 2.264 180 D HA 0.552 5.193 4.640 0.002 0.000 0.249 180 D C -0.672 175.715 176.300 0.146 0.000 1.070 180 D CA -0.143 54.011 54.000 0.256 0.000 0.912 180 D CB 2.323 43.348 40.800 0.376 0.000 1.193 180 D HN 0.449 nan 8.370 nan 0.000 0.427 181 V N 2.739 122.698 119.914 0.076 0.000 2.588 181 V HA 0.656 4.778 4.120 0.002 0.000 0.304 181 V C -0.515 175.468 176.094 -0.185 0.000 1.042 181 V CA -0.829 61.331 62.300 -0.234 0.000 0.877 181 V CB 0.898 32.711 31.823 -0.016 0.000 0.996 181 V HN 0.517 nan 8.190 nan 0.000 0.425 182 F N 2.808 122.665 119.950 -0.155 0.000 2.713 182 F HA 0.788 5.317 4.527 0.002 0.000 0.311 182 F C -3.173 172.450 175.800 -0.295 0.000 1.141 182 F CA -2.987 54.906 58.000 -0.178 0.000 0.939 182 F CB 1.248 40.260 39.000 0.021 0.000 1.325 182 F HN 0.225 nan 8.300 nan 0.000 0.453 183 P HA 0.015 nan 4.420 nan 0.000 0.264 183 P C -0.915 176.295 177.300 -0.149 0.000 1.183 183 P CA 0.003 62.806 63.100 -0.494 0.000 0.763 183 P CB 0.493 31.434 31.700 -1.265 0.000 0.807 184 K N 2.420 122.779 120.400 -0.069 0.000 2.530 184 K HA 0.133 4.454 4.320 0.002 0.000 0.280 184 K C 1.415 178.088 176.600 0.122 0.000 1.004 184 K CA 1.393 57.724 56.287 0.073 0.000 1.071 184 K CB -0.565 31.965 32.500 0.051 0.000 0.876 184 K HN 0.850 nan 8.250 nan 0.000 0.487 185 G N 2.549 111.497 108.800 0.247 0.000 2.194 185 G HA2 -0.179 3.782 3.960 0.002 0.000 0.236 185 G HA3 -0.179 3.782 3.960 0.002 0.000 0.236 185 G C -0.149 175.034 174.900 0.471 0.000 0.987 185 G CA -0.287 44.986 45.100 0.288 0.000 0.635 185 G HN 0.651 nan 8.290 nan 0.000 0.520 186 W N 3.610 124.949 121.300 0.065 0.000 3.305 186 W HA 0.331 4.992 4.660 0.002 0.000 0.392 186 W C 1.011 177.084 176.519 -0.744 0.000 1.121 186 W CA -0.876 56.302 57.345 -0.279 0.000 1.909 186 W CB -0.441 28.803 29.460 -0.361 0.000 1.065 186 W HN 0.524 nan 8.180 nan 0.000 0.714 187 D N -0.463 119.862 120.400 -0.126 0.000 2.380 187 D HA -0.004 4.637 4.640 0.002 0.000 0.254 187 D C 0.989 177.225 176.300 -0.107 0.000 1.288 187 D CA -0.147 53.775 54.000 -0.131 0.000 1.008 187 D CB 1.089 42.012 40.800 0.205 0.000 1.099 187 D HN -0.001 nan 8.370 nan 0.000 0.537 188 K N -0.891 119.471 120.400 -0.063 0.000 2.286 188 K HA -0.139 4.182 4.320 0.002 0.000 0.203 188 K C 2.137 178.663 176.600 -0.123 0.000 1.045 188 K CA 1.757 57.995 56.287 -0.081 0.000 0.935 188 K CB -0.459 31.991 32.500 -0.083 0.000 0.737 188 K HN 0.638 nan 8.250 nan 0.000 0.460 189 T N -1.699 112.791 114.554 -0.106 0.000 2.929 189 T HA -0.226 4.125 4.350 0.002 0.000 0.271 189 T C 1.718 176.327 174.700 -0.151 0.000 1.085 189 T CA 0.769 62.784 62.100 -0.142 0.000 1.125 189 T CB -0.493 68.308 68.868 -0.111 0.000 0.874 189 T HN 0.276 nan 8.240 nan 0.000 0.494 190 Y N 1.868 122.040 120.300 -0.214 0.000 2.241 190 Y HA -0.261 4.290 4.550 0.002 0.000 0.286 190 Y C 2.771 178.456 175.900 -0.359 0.000 1.166 190 Y CA 1.331 59.273 58.100 -0.262 0.000 1.203 190 Y CB -0.723 37.584 38.460 -0.255 0.000 0.977 190 Y HN 0.608 nan 8.280 nan 0.000 0.529 191 C N -0.978 118.171 119.300 -0.252 0.000 2.448 191 C HA -0.028 4.433 4.460 0.002 0.000 0.280 191 C C 2.375 177.030 174.990 -0.558 0.000 1.398 191 C CA 0.326 59.023 59.018 -0.535 0.000 1.774 191 C CB -1.680 25.435 27.740 -1.042 0.000 1.888 191 C HN 0.580 nan 8.230 nan 0.000 0.519 192 L N 1.878 122.839 121.223 -0.436 0.000 2.201 192 L HA -0.176 4.165 4.340 0.002 0.000 0.212 192 L C 3.242 179.905 176.870 -0.345 0.000 1.105 192 L CA 1.932 56.577 54.840 -0.325 0.000 0.775 192 L CB -0.746 41.161 42.059 -0.253 0.000 0.913 192 L HN 0.575 nan 8.230 nan 0.000 0.440 193 Q N -0.194 119.266 119.800 -0.567 0.000 2.234 193 Q HA -0.214 4.127 4.340 0.002 0.000 0.206 193 Q C 1.597 177.293 176.000 -0.508 0.000 0.980 193 Q CA 1.750 57.177 55.803 -0.626 0.000 0.869 193 Q CB -0.442 27.735 28.738 -0.934 0.000 0.912 193 Q HN 0.413 nan 8.270 nan 0.000 0.436 194 F N 0.812 120.690 119.950 -0.120 0.000 2.797 194 F HA 0.105 4.633 4.527 0.002 0.000 0.302 194 F C 1.819 177.691 175.800 0.120 0.000 1.130 194 F CA 0.256 58.313 58.000 0.094 0.000 1.387 194 F CB 0.503 39.730 39.000 0.378 0.000 1.107 194 F HN 0.105 nan 8.300 nan 0.000 0.577 195 V N -3.177 116.828 119.914 0.152 0.000 3.539 195 V HA 0.109 4.230 4.120 0.002 0.000 0.262 195 V C 1.693 177.892 176.094 0.174 0.000 1.381 195 V CA 0.551 62.965 62.300 0.190 0.000 1.060 195 V CB -0.330 31.553 31.823 0.100 0.000 0.842 195 V HN 0.275 nan 8.190 nan 0.000 0.445 196 E N 1.679 121.900 120.200 0.035 0.000 2.204 196 E HA -0.206 4.146 4.350 0.002 0.000 0.195 196 E C 1.446 178.046 176.600 -0.001 0.000 0.990 196 E CA 1.743 58.146 56.400 0.005 0.000 0.821 196 E CB -0.497 29.160 29.700 -0.070 0.000 0.750 196 E HN 0.617 nan 8.360 nan 0.000 0.477 197 N N 0.760 119.449 118.700 -0.018 0.000 2.424 197 N HA -0.034 4.707 4.740 0.002 0.000 0.178 197 N C 0.517 175.974 175.510 -0.088 0.000 1.060 197 N CA 0.744 53.768 53.050 -0.044 0.000 0.901 197 N CB 0.286 38.748 38.487 -0.041 0.000 0.979 197 N HN 0.262 nan 8.380 nan 0.000 0.451 198 D N -0.719 119.598 120.400 -0.138 0.000 2.407 198 D HA 0.121 4.762 4.640 0.002 0.000 0.208 198 D C -0.495 175.338 176.300 -0.779 0.000 1.083 198 D CA 0.214 53.961 54.000 -0.422 0.000 0.844 198 D CB 0.513 41.018 40.800 -0.491 0.000 0.967 198 D HN 0.054 nan 8.370 nan 0.000 0.506 199 F N 0.840 120.803 119.950 0.021 0.000 2.547 199 F HA 0.248 4.776 4.527 0.002 0.000 0.316 199 F C 1.425 177.230 175.800 0.008 0.000 1.121 199 F CA -0.959 57.058 58.000 0.028 0.000 0.911 199 F CB 2.055 41.082 39.000 0.044 0.000 1.179 199 F HN -0.371 nan 8.300 nan 0.000 0.443 200 E N 0.730 121.027 120.200 0.163 0.000 2.077 200 E HA -0.112 4.239 4.350 0.002 0.000 0.193 200 E C 0.557 177.212 176.600 0.092 0.000 0.989 200 E CA 1.418 57.874 56.400 0.093 0.000 0.800 200 E CB 0.235 29.977 29.700 0.069 0.000 0.746 200 E HN 0.633 nan 8.360 nan 0.000 0.452 201 T N -1.542 113.097 114.554 0.142 0.000 2.881 201 T HA 0.633 4.984 4.350 0.002 0.000 0.290 201 T C -0.301 174.444 174.700 0.074 0.000 1.000 201 T CA -0.770 61.369 62.100 0.065 0.000 0.978 201 T CB 1.336 70.240 68.868 0.061 0.000 0.997 201 T HN -0.069 nan 8.240 nan 0.000 0.443 202 I N 4.065 124.610 120.570 -0.041 0.000 2.411 202 I HA 0.333 4.505 4.170 0.002 0.000 0.284 202 I C 0.190 176.233 176.117 -0.123 0.000 1.012 202 I CA -0.943 60.335 61.300 -0.037 0.000 1.119 202 I CB 1.172 39.152 38.000 -0.034 0.000 1.261 202 I HN 0.613 nan 8.210 nan 0.000 0.448 203 H N 5.616 124.682 119.070 -0.006 0.000 2.487 203 H HA 0.358 4.915 4.556 0.002 0.000 0.333 203 H C -1.259 174.032 175.328 -0.062 0.000 1.114 203 H CA -0.152 55.861 56.048 -0.058 0.000 1.310 203 H CB 2.397 32.149 29.762 -0.016 0.000 1.462 203 H HN 0.426 nan 8.280 nan 0.000 0.516 204 F N 3.075 122.930 119.950 -0.158 0.000 2.529 204 F HA 0.385 4.913 4.527 0.002 0.000 0.320 204 F C -1.847 173.857 175.800 -0.160 0.000 1.118 204 F CA -1.031 56.911 58.000 -0.097 0.000 0.915 204 F CB 0.893 39.869 39.000 -0.040 0.000 1.161 204 F HN 0.285 nan 8.300 nan 0.000 0.445 205 F N 3.868 123.159 119.950 -1.098 0.000 2.482 205 F HA 0.794 5.322 4.527 0.002 0.000 0.331 205 F C 0.433 175.688 175.800 -0.908 0.000 1.115 205 F CA -0.754 56.875 58.000 -0.618 0.000 0.955 205 F CB 2.133 41.031 39.000 -0.170 0.000 1.136 205 F HN 0.715 nan 8.300 nan 0.000 0.452 206 G N 1.349 110.026 108.800 -0.204 0.000 2.673 206 G HA2 0.352 4.313 3.960 0.002 0.000 0.292 206 G HA3 0.352 4.313 3.960 0.002 0.000 0.292 206 G C -1.096 173.868 174.900 0.107 0.000 1.450 206 G CA -0.793 44.331 45.100 0.039 0.000 0.837 206 G HN 0.536 nan 8.290 nan 0.000 0.505 207 D N -0.792 119.682 120.400 0.124 0.000 2.398 207 D HA 0.103 4.744 4.640 0.002 0.000 0.210 207 D C 0.227 176.569 176.300 0.069 0.000 1.094 207 D CA 0.139 54.188 54.000 0.082 0.000 0.839 207 D CB 0.654 41.508 40.800 0.090 0.000 0.963 207 D HN 0.106 nan 8.370 nan 0.000 0.506 208 K N 1.197 121.661 120.400 0.107 0.000 2.961 208 K HA 0.200 4.521 4.320 0.002 0.000 0.187 208 K C 0.583 177.249 176.600 0.109 0.000 1.110 208 K CA -0.005 56.344 56.287 0.104 0.000 0.968 208 K CB 0.764 33.349 32.500 0.141 0.000 1.287 208 K HN 0.191 nan 8.250 nan 0.000 0.578 209 T N -3.587 110.970 114.554 0.005 0.000 3.069 209 T HA 0.173 4.525 4.350 0.002 0.000 0.252 209 T C 0.867 175.612 174.700 0.075 0.000 1.053 209 T CA -0.198 61.863 62.100 -0.066 0.000 0.964 209 T CB 0.304 68.752 68.868 -0.701 0.000 1.005 209 T HN -0.050 nan 8.240 nan 0.000 0.532 210 S N 1.749 117.488 115.700 0.066 0.000 2.624 210 S HA 0.248 4.719 4.470 0.002 0.000 0.263 210 S C 0.126 174.726 174.600 -0.001 0.000 1.287 210 S CA -0.725 57.527 58.200 0.087 0.000 0.990 210 S CB 0.911 64.121 63.200 0.016 0.000 0.950 210 S HN 0.579 nan 8.310 nan 0.000 0.561 211 E N -0.264 119.777 120.200 -0.265 0.000 2.413 211 E HA 0.272 4.623 4.350 0.002 0.000 0.263 211 E C 1.181 177.562 176.600 -0.364 0.000 1.015 211 E CA 0.778 56.702 56.400 -0.793 0.000 0.916 211 E CB 0.032 29.385 29.700 -0.578 0.000 0.947 211 E HN 0.872 nan 8.360 nan 0.000 0.440 212 G N 2.671 111.272 108.800 -0.332 0.000 2.253 212 G HA2 -0.265 3.696 3.960 0.002 0.000 0.251 212 G HA3 -0.265 3.696 3.960 0.002 0.000 0.251 212 G C 0.465 175.375 174.900 0.016 0.000 0.998 212 G CA 0.031 45.073 45.100 -0.096 0.000 0.621 212 G HN 0.851 nan 8.290 nan 0.000 0.524 213 G N 0.210 109.037 108.800 0.045 0.000 2.476 213 G HA2 0.492 4.454 3.960 0.002 0.000 0.269 213 G HA3 0.492 4.454 3.960 0.002 0.000 0.269 213 G C 0.723 175.742 174.900 0.200 0.000 1.195 213 G CA 0.484 45.659 45.100 0.126 0.000 0.843 213 G HN 0.809 nan 8.290 nan 0.000 0.545 214 N N -0.038 118.784 118.700 0.203 0.000 2.521 214 N HA -0.041 4.701 4.740 0.002 0.000 0.188 214 N C 0.400 176.044 175.510 0.223 0.000 1.146 214 N CA 0.579 53.769 53.050 0.232 0.000 0.893 214 N CB 0.496 39.127 38.487 0.239 0.000 0.975 214 N HN 0.376 nan 8.380 nan 0.000 0.451 215 D N -1.174 119.368 120.400 0.237 0.000 2.398 215 D HA -0.013 4.628 4.640 0.002 0.000 0.210 215 D C 0.810 177.233 176.300 0.205 0.000 1.094 215 D CA -0.196 53.942 54.000 0.230 0.000 0.839 215 D CB -0.152 40.893 40.800 0.408 0.000 0.963 215 D HN 0.241 nan 8.370 nan 0.000 0.506 216 Y N 2.418 122.785 120.300 0.113 0.000 2.145 216 Y HA -0.227 4.325 4.550 0.002 0.000 0.286 216 Y C 1.810 177.781 175.900 0.119 0.000 1.145 216 Y CA 1.885 60.065 58.100 0.135 0.000 1.148 216 Y CB 0.163 38.688 38.460 0.109 0.000 0.981 216 Y HN -0.180 nan 8.280 nan 0.000 0.507 217 E N 0.412 120.615 120.200 0.005 0.000 2.077 217 E HA -0.181 4.170 4.350 0.002 0.000 0.193 217 E C 2.272 178.742 176.600 -0.216 0.000 0.989 217 E CA 1.639 57.961 56.400 -0.130 0.000 0.800 217 E CB -0.483 29.240 29.700 0.038 0.000 0.746 217 E HN 0.657 nan 8.360 nan 0.000 0.452 218 I N -0.210 120.209 120.570 -0.251 0.000 2.353 218 I HA -0.183 3.989 4.170 0.002 0.000 0.248 218 I C 1.898 177.759 176.117 -0.427 0.000 1.119 218 I CA 0.711 61.748 61.300 -0.438 0.000 1.417 218 I CB 0.057 37.617 38.000 -0.733 0.000 1.078 218 I HN 0.092 nan 8.210 nan 0.000 0.421 219 F N 1.490 121.189 119.950 -0.417 0.000 2.134 219 F HA -0.257 4.271 4.527 0.002 0.000 0.299 219 F C 2.463 178.141 175.800 -0.204 0.000 1.097 219 F CA 2.058 59.965 58.000 -0.155 0.000 1.264 219 F CB -0.297 38.721 39.000 0.031 0.000 1.001 219 F HN 0.160 nan 8.300 nan 0.000 0.479 220 T N -2.695 111.666 114.554 -0.322 0.000 3.081 220 T HA -0.004 4.347 4.350 0.002 0.000 0.250 220 T C 0.689 175.190 174.700 -0.332 0.000 1.100 220 T CA -0.104 61.751 62.100 -0.408 0.000 1.038 220 T CB -0.570 68.024 68.868 -0.457 0.000 0.962 220 T HN 0.185 nan 8.240 nan 0.000 0.516 221 D N 2.580 122.801 120.400 -0.299 0.000 2.458 221 D HA 0.015 4.656 4.640 0.002 0.000 0.243 221 D C 1.405 177.567 176.300 -0.230 0.000 1.146 221 D CA 0.381 54.241 54.000 -0.235 0.000 0.877 221 D CB 1.482 42.151 40.800 -0.220 0.000 1.176 221 D HN 0.389 nan 8.370 nan 0.000 0.461 222 S N 3.834 119.424 115.700 -0.183 0.000 2.507 222 S HA -0.105 4.366 4.470 0.002 0.000 0.235 222 S C 1.520 176.024 174.600 -0.159 0.000 0.988 222 S CA 0.460 58.559 58.200 -0.168 0.000 0.944 222 S CB 0.032 63.156 63.200 -0.128 0.000 0.762 222 S HN 0.514 nan 8.310 nan 0.000 0.526 223 R N 1.576 121.983 120.500 -0.156 0.000 2.275 223 R HA 0.086 4.427 4.340 0.002 0.000 0.199 223 R C 0.556 176.766 176.300 -0.151 0.000 0.989 223 R CA 1.025 57.044 56.100 -0.136 0.000 1.016 223 R CB -0.083 30.142 30.300 -0.124 0.000 0.918 223 R HN 0.653 nan 8.270 nan 0.000 0.473 224 T N -1.853 112.587 114.554 -0.191 0.000 2.859 224 T HA 0.468 4.820 4.350 0.002 0.000 0.281 224 T C 0.174 174.703 174.700 -0.284 0.000 1.005 224 T CA -0.776 61.204 62.100 -0.201 0.000 1.025 224 T CB 1.718 70.495 68.868 -0.151 0.000 0.977 224 T HN -0.063 nan 8.240 nan 0.000 0.458 225 I N 3.026 123.389 120.570 -0.344 0.000 2.278 225 I HA 0.349 4.521 4.170 0.002 0.000 0.296 225 I C 1.232 177.028 176.117 -0.535 0.000 1.121 225 I CA -0.406 60.617 61.300 -0.462 0.000 1.267 225 I CB 0.054 37.701 38.000 -0.588 0.000 1.447 225 I HN 0.907 nan 8.210 nan 0.000 0.509 226 G N 5.606 114.078 108.800 -0.547 0.000 2.420 226 G HA2 0.386 4.347 3.960 0.002 0.000 0.284 226 G HA3 0.386 4.347 3.960 0.002 0.000 0.284 226 G C -0.521 174.148 174.900 -0.385 0.000 1.177 226 G CA -0.290 44.591 45.100 -0.366 0.000 0.841 226 G HN 0.613 nan 8.290 nan 0.000 0.527 227 H N 0.703 119.848 119.070 0.126 0.000 2.823 227 H HA 0.315 4.872 4.556 0.002 0.000 0.332 227 H C -0.778 174.641 175.328 0.152 0.000 0.980 227 H CA -0.500 55.589 56.048 0.068 0.000 1.286 227 H CB 1.944 31.514 29.762 -0.319 0.000 1.541 227 H HN 0.444 nan 8.280 nan 0.000 0.521 228 S N 3.109 118.948 115.700 0.231 0.000 2.430 228 S HA 0.373 4.844 4.470 0.002 0.000 0.289 228 S C 0.187 174.833 174.600 0.076 0.000 1.143 228 S CA -0.708 57.482 58.200 -0.017 0.000 1.067 228 S CB -0.233 62.828 63.200 -0.232 0.000 0.964 228 S HN 0.468 nan 8.310 nan 0.000 0.485 229 V N 4.120 124.085 119.914 0.084 0.000 2.715 229 V HA 0.692 4.814 4.120 0.002 0.000 0.310 229 V C 0.554 176.683 176.094 0.057 0.000 1.054 229 V CA -0.790 61.567 62.300 0.095 0.000 0.928 229 V CB 1.849 33.758 31.823 0.143 0.000 1.007 229 V HN 0.688 nan 8.190 nan 0.000 0.437 230 K N 1.698 122.122 120.400 0.040 0.000 2.128 230 K HA 0.187 4.509 4.320 0.002 0.000 0.202 230 K C 0.973 177.596 176.600 0.037 0.000 1.050 230 K CA 1.556 57.861 56.287 0.030 0.000 0.966 230 K CB 0.043 32.552 32.500 0.015 0.000 0.759 230 K HN 1.033 nan 8.250 nan 0.000 0.454 231 T N -2.734 111.831 114.554 0.018 0.000 2.804 231 T HA 0.251 4.602 4.350 0.002 0.000 0.290 231 T C 0.984 175.690 174.700 0.011 0.000 1.099 231 T CA -0.686 61.429 62.100 0.025 0.000 1.011 231 T CB 0.615 69.454 68.868 -0.048 0.000 1.291 231 T HN 0.169 nan 8.240 nan 0.000 0.523 232 Y N 0.428 120.724 120.300 -0.007 0.000 2.403 232 Y HA 0.234 4.785 4.550 0.002 0.000 0.291 232 Y C 1.968 177.840 175.900 -0.047 0.000 1.143 232 Y CA 0.781 58.859 58.100 -0.037 0.000 1.257 232 Y CB -0.566 37.860 38.460 -0.057 0.000 0.984 232 Y HN 0.330 nan 8.280 nan 0.000 0.550 233 K N 0.995 120.957 120.400 -0.729 0.000 2.097 233 K HA -0.124 4.197 4.320 0.002 0.000 0.205 233 K C 1.384 177.850 176.600 -0.223 0.000 1.050 233 K CA 1.354 57.316 56.287 -0.542 0.000 0.938 233 K CB -0.505 31.679 32.500 -0.528 0.000 0.718 233 K HN 0.496 nan 8.250 nan 0.000 0.442 234 D N 0.122 120.439 120.400 -0.137 0.000 2.117 234 D HA -0.097 4.545 4.640 0.002 0.000 0.197 234 D C 1.730 178.027 176.300 -0.005 0.000 0.987 234 D CA 1.248 55.224 54.000 -0.040 0.000 0.829 234 D CB -0.348 40.460 40.800 0.013 0.000 0.961 234 D HN 0.166 nan 8.370 nan 0.000 0.460 235 T N 1.353 115.906 114.554 -0.003 0.000 2.684 235 T HA -0.113 4.238 4.350 0.002 0.000 0.267 235 T C 2.259 176.885 174.700 -0.124 0.000 1.036 235 T CA 0.698 62.776 62.100 -0.036 0.000 1.148 235 T CB -0.254 68.573 68.868 -0.068 0.000 0.863 235 T HN 0.166 nan 8.240 nan 0.000 0.436 236 I N 1.265 121.769 120.570 -0.109 0.000 2.226 236 I HA -0.174 3.997 4.170 0.002 0.000 0.245 236 I C 2.891 178.953 176.117 -0.093 0.000 1.100 236 I CA 1.150 62.383 61.300 -0.112 0.000 1.374 236 I CB -0.431 37.517 38.000 -0.087 0.000 1.057 236 I HN 0.201 nan 8.210 nan 0.000 0.413 237 A N 0.784 123.561 122.820 -0.072 0.000 1.930 237 A HA -0.121 4.200 4.320 0.002 0.000 0.217 237 A C 2.274 179.837 177.584 -0.035 0.000 1.175 237 A CA 1.304 53.312 52.037 -0.049 0.000 0.627 237 A CB -0.710 18.267 19.000 -0.038 0.000 0.815 237 A HN 0.374 nan 8.150 nan 0.000 0.443 238 I N -0.324 120.234 120.570 -0.020 0.000 2.202 238 I HA -0.241 3.930 4.170 0.002 0.000 0.242 238 I C 2.358 178.435 176.117 -0.068 0.000 1.091 238 I CA 0.963 62.256 61.300 -0.011 0.000 1.368 238 I CB -0.345 37.697 38.000 0.070 0.000 1.058 238 I HN 0.280 nan 8.210 nan 0.000 0.410 239 L N 0.387 121.539 121.223 -0.119 0.000 2.043 239 L HA -0.259 4.082 4.340 0.002 0.000 0.212 239 L C 2.545 179.338 176.870 -0.127 0.000 1.075 239 L CA 1.672 56.404 54.840 -0.180 0.000 0.752 239 L CB -0.622 41.309 42.059 -0.213 0.000 0.891 239 L HN 0.305 nan 8.230 nan 0.000 0.432 240 E N -0.192 119.956 120.200 -0.086 0.000 2.077 240 E HA -0.214 4.138 4.350 0.002 0.000 0.193 240 E C 2.283 178.865 176.600 -0.029 0.000 0.989 240 E CA 1.110 57.479 56.400 -0.053 0.000 0.800 240 E CB -0.134 29.538 29.700 -0.046 0.000 0.746 240 E HN 0.505 nan 8.360 nan 0.000 0.452 241 A N 1.170 123.975 122.820 -0.026 0.000 1.902 241 A HA -0.179 4.142 4.320 0.002 0.000 0.217 241 A C 2.122 179.709 177.584 0.005 0.000 1.181 241 A CA 0.987 53.022 52.037 -0.003 0.000 0.623 241 A CB -0.529 18.475 19.000 0.006 0.000 0.818 241 A HN 0.197 nan 8.150 nan 0.000 0.443 242 L N 0.014 121.218 121.223 -0.032 0.000 2.042 242 L HA -0.108 4.234 4.340 0.002 0.000 0.210 242 L C 2.226 179.126 176.870 0.050 0.000 1.076 242 L CA 1.633 56.453 54.840 -0.034 0.000 0.749 242 L CB -0.739 41.194 42.059 -0.210 0.000 0.893 242 L HN 0.444 nan 8.230 nan 0.000 0.432 243 L N -1.073 120.169 121.223 0.031 0.000 2.376 243 L HA -0.068 4.273 4.340 0.002 0.000 0.219 243 L C 0.581 177.505 176.870 0.089 0.000 1.133 243 L CA 0.031 54.935 54.840 0.108 0.000 0.816 243 L CB -0.422 41.675 42.059 0.065 0.000 0.933 243 L HN 0.162 nan 8.230 nan 0.000 0.449 244 E N 1.242 121.477 120.200 0.059 0.000 2.180 244 E HA 0.169 4.521 4.350 0.002 0.000 0.283 244 E C -0.958 175.681 176.600 0.065 0.000 1.061 244 E CA -0.069 56.362 56.400 0.051 0.000 0.861 244 E CB 0.549 30.270 29.700 0.035 0.000 1.056 244 E HN 0.269 nan 8.360 nan 0.000 0.407 245 D N 0.000 120.438 120.400 0.063 0.000 6.856 245 D HA 0.000 4.641 4.640 0.002 0.000 0.175 245 D CA 0.000 54.038 54.000 0.064 0.000 0.868 245 D CB 0.000 40.852 40.800 0.086 0.000 0.688 245 D HN 0.000 nan 8.370 nan 0.000 0.683