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 3ftf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVRLKKSFGQ HLLVSEGVLK KIAEELNIEE GNTVVEVGGG TGNLTKVLLQ DATA SEQUENCE HPLKKLYVIE LDREMVENLK SIGDERLEVI NEDASKFPFc SLGKELKVVG DATA SEQUENCE NLPYNVASLI IENTVYNKDc VPLAVFMVQK EVAEKLQGKK DTGWLSVFVR DATA SEQUENCE TFYDVNYVMT VPPRFFVPPP KVQSAVIKLV KNEKFPVKDL KNYKKFLTKI DATA SEQUENCE FQNRRKVLRK KIPEELLKEA GINPDARVEQ LSLEDFFKLY RLIEDS 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 0.000 176.291 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 V N 2.462 122.371 119.914 -0.008 0.000 4.057 2 V HA 0.438 4.558 4.120 0.001 0.000 0.264 2 V C 1.101 177.191 176.094 -0.007 0.000 0.923 2 V CA 0.060 62.361 62.300 0.001 0.000 0.799 2 V CB 0.350 32.178 31.823 0.009 0.000 1.166 2 V HN 1.063 nan 8.190 nan 0.000 0.375 3 R N -1.927 118.575 120.500 0.003 0.000 4.070 3 R HA -0.236 4.105 4.340 0.001 0.000 0.439 3 R C 0.521 176.821 176.300 0.000 0.000 0.831 3 R CA 1.117 57.218 56.100 0.002 0.000 1.684 3 R CB -2.478 27.818 30.300 -0.008 0.000 2.331 3 R HN 0.650 nan 8.270 nan 0.000 0.477 4 L N 1.899 123.115 121.223 -0.012 0.000 3.715 4 L HA -0.239 4.101 4.340 0.001 0.000 0.521 4 L C 0.236 177.097 176.870 -0.016 0.000 1.002 4 L CA 0.791 55.617 54.840 -0.023 0.000 0.896 4 L CB -0.648 41.416 42.059 0.009 0.000 0.889 4 L HN 0.090 nan 8.230 nan 0.000 0.710 5 K N 3.061 123.433 120.400 -0.046 0.000 2.255 5 K HA -0.105 4.215 4.320 0.001 0.000 0.269 5 K C 1.098 177.756 176.600 0.098 0.000 1.158 5 K CA 0.252 56.556 56.287 0.029 0.000 1.155 5 K CB 0.106 32.604 32.500 -0.004 0.000 0.889 5 K HN 0.272 nan 8.250 nan 0.000 0.440 6 K N 1.137 121.585 120.400 0.080 0.000 2.515 6 K HA -0.115 4.205 4.320 0.001 0.000 0.196 6 K C 1.737 178.387 176.600 0.084 0.000 1.038 6 K CA 0.767 57.096 56.287 0.070 0.000 0.967 6 K CB 0.076 32.641 32.500 0.108 0.000 0.780 6 K HN 0.428 nan 8.250 nan 0.000 0.483 7 S N -0.590 115.184 115.700 0.122 0.000 2.481 7 S HA -0.043 4.428 4.470 0.001 0.000 0.231 7 S C 1.046 175.595 174.600 -0.085 0.000 0.996 7 S CA 0.717 58.941 58.200 0.040 0.000 0.942 7 S CB -0.088 63.144 63.200 0.054 0.000 0.768 7 S HN 0.322 nan 8.310 nan 0.000 0.520 8 F N 0.969 120.835 119.950 -0.140 0.000 2.746 8 F HA 0.353 4.880 4.527 -0.001 0.000 0.297 8 F C 1.808 177.428 175.800 -0.300 0.000 1.113 8 F CA 0.199 58.093 58.000 -0.177 0.000 1.367 8 F CB -0.111 38.815 39.000 -0.123 0.000 1.111 8 F HN 0.260 nan 8.300 nan 0.000 0.590 9 G N 1.407 110.069 108.800 -0.230 0.000 2.225 9 G HA2 -0.282 3.678 3.960 0.001 0.000 0.264 9 G HA3 -0.282 3.678 3.960 0.001 0.000 0.264 9 G C -0.047 174.615 174.900 -0.396 0.000 1.060 9 G CA -0.014 44.764 45.100 -0.536 0.000 0.833 9 G HN 0.491 nan 8.290 nan 0.000 0.498 10 Q N 0.541 120.160 119.800 -0.303 0.000 2.389 10 Q HA 0.464 4.804 4.340 0.001 0.000 0.244 10 Q C -0.747 175.079 176.000 -0.289 0.000 1.056 10 Q CA -0.447 55.234 55.803 -0.204 0.000 0.908 10 Q CB 0.778 29.464 28.738 -0.087 0.000 1.273 10 Q HN 0.522 nan 8.270 nan 0.000 0.471 11 H N 4.043 123.173 119.070 0.100 0.000 2.762 11 H HA 0.289 4.845 4.556 -0.000 0.000 0.310 11 H C -0.314 175.167 175.328 0.254 0.000 1.004 11 H CA -0.762 55.363 56.048 0.129 0.000 1.267 11 H CB 0.851 30.602 29.762 -0.019 0.000 1.437 11 H HN 0.585 nan 8.280 nan 0.000 0.498 12 L N 3.869 125.283 121.223 0.319 0.000 2.477 12 L HA 0.078 4.419 4.340 0.001 0.000 0.272 12 L C 0.919 177.978 176.870 0.315 0.000 1.157 12 L CA -0.058 54.936 54.840 0.257 0.000 0.889 12 L CB 0.748 42.898 42.059 0.152 0.000 1.158 12 L HN 0.358 nan 8.230 nan 0.000 0.473 13 L N 5.536 126.912 121.223 0.255 0.000 2.515 13 L HA 0.133 4.473 4.340 0.001 0.000 0.281 13 L C -0.243 176.620 176.870 -0.012 0.000 1.131 13 L CA -0.201 54.664 54.840 0.042 0.000 0.905 13 L CB 0.548 42.611 42.059 0.008 0.000 1.246 13 L HN 0.425 nan 8.230 nan 0.000 0.463 14 V N 3.790 123.690 119.914 -0.024 0.000 2.180 14 V HA 0.230 4.350 4.120 0.001 0.000 0.265 14 V C 0.184 176.251 176.094 -0.045 0.000 1.214 14 V CA -0.133 62.163 62.300 -0.007 0.000 1.130 14 V CB 0.345 32.193 31.823 0.041 0.000 1.266 14 V HN 0.740 nan 8.190 nan 0.000 0.473 15 S N 1.500 117.129 115.700 -0.119 0.000 2.706 15 S HA 0.323 4.794 4.470 0.001 0.000 0.270 15 S C 0.859 175.339 174.600 -0.200 0.000 1.163 15 S CA -0.598 57.475 58.200 -0.212 0.000 1.042 15 S CB 1.371 64.308 63.200 -0.438 0.000 1.079 15 S HN 0.554 nan 8.310 nan 0.000 0.474 16 E N 3.545 123.652 120.200 -0.154 0.000 2.049 16 E HA -0.137 4.214 4.350 0.001 0.000 0.198 16 E C 2.054 178.572 176.600 -0.137 0.000 1.007 16 E CA 1.784 58.114 56.400 -0.116 0.000 0.809 16 E CB -0.799 28.847 29.700 -0.089 0.000 0.749 16 E HN 0.835 nan 8.360 nan 0.000 0.450 17 G N 1.401 110.088 108.800 -0.188 0.000 2.476 17 G HA2 -0.284 3.676 3.960 0.001 0.000 0.218 17 G HA3 -0.284 3.676 3.960 0.001 0.000 0.218 17 G C 1.762 176.560 174.900 -0.169 0.000 1.164 17 G CA 1.276 46.268 45.100 -0.180 0.000 0.768 17 G HN 0.295 nan 8.290 nan 0.000 0.560 18 V N 0.364 120.143 119.914 -0.225 0.000 2.591 18 V HA 0.097 4.218 4.120 0.001 0.000 0.249 18 V C 2.786 178.813 176.094 -0.112 0.000 1.053 18 V CA 1.293 63.491 62.300 -0.170 0.000 1.068 18 V CB -0.183 31.520 31.823 -0.201 0.000 0.689 18 V HN 0.396 nan 8.190 nan 0.000 0.462 19 L N 0.567 121.725 121.223 -0.109 0.000 2.012 19 L HA -0.218 4.123 4.340 0.001 0.000 0.210 19 L C 2.654 179.503 176.870 -0.035 0.000 1.073 19 L CA 2.599 57.403 54.840 -0.061 0.000 0.748 19 L CB -0.490 41.537 42.059 -0.053 0.000 0.891 19 L HN 0.455 nan 8.230 nan 0.000 0.431 20 K N -0.527 119.853 120.400 -0.032 0.000 2.365 20 K HA -0.116 4.205 4.320 0.001 0.000 0.197 20 K C 1.904 178.502 176.600 -0.003 0.000 1.042 20 K CA 0.680 56.973 56.287 0.011 0.000 0.987 20 K CB -0.093 32.416 32.500 0.016 0.000 0.779 20 K HN 0.085 nan 8.250 nan 0.000 0.484 21 K N 1.361 121.735 120.400 -0.043 0.000 2.167 21 K HA 0.067 4.388 4.320 0.001 0.000 0.203 21 K C 1.789 178.350 176.600 -0.064 0.000 1.052 21 K CA 0.693 56.948 56.287 -0.054 0.000 0.956 21 K CB 0.022 32.479 32.500 -0.072 0.000 0.735 21 K HN 0.135 nan 8.250 nan 0.000 0.451 22 I N 0.694 121.226 120.570 -0.063 0.000 2.315 22 I HA -0.221 3.950 4.170 0.001 0.000 0.248 22 I C 2.364 178.420 176.117 -0.101 0.000 1.117 22 I CA 1.067 62.324 61.300 -0.072 0.000 1.404 22 I CB -0.240 37.733 38.000 -0.046 0.000 1.071 22 I HN 0.206 nan 8.210 nan 0.000 0.419 23 A N 0.476 123.235 122.820 -0.101 0.000 1.872 23 A HA -0.194 4.126 4.320 0.001 0.000 0.214 23 A C 2.197 179.599 177.584 -0.303 0.000 1.187 23 A CA 1.449 53.360 52.037 -0.211 0.000 0.614 23 A CB -0.574 18.328 19.000 -0.164 0.000 0.826 23 A HN 0.383 nan 8.150 nan 0.000 0.442 24 E N -0.703 119.412 120.200 -0.142 0.000 2.160 24 E HA -0.229 4.121 4.350 0.001 0.000 0.195 24 E C 1.890 178.436 176.600 -0.091 0.000 0.991 24 E CA 1.300 57.659 56.400 -0.068 0.000 0.810 24 E CB -0.071 29.640 29.700 0.018 0.000 0.742 24 E HN 0.636 nan 8.360 nan 0.000 0.466 25 E N 0.431 120.570 120.200 -0.101 0.000 2.338 25 E HA -0.079 4.271 4.350 0.001 0.000 0.197 25 E C 1.619 178.155 176.600 -0.106 0.000 1.007 25 E CA 0.415 56.759 56.400 -0.093 0.000 0.849 25 E CB 0.063 29.704 29.700 -0.098 0.000 0.774 25 E HN 0.222 nan 8.360 nan 0.000 0.506 26 L N -0.013 121.126 121.223 -0.139 0.000 2.291 26 L HA 0.004 4.345 4.340 0.001 0.000 0.214 26 L C 0.083 176.892 176.870 -0.102 0.000 1.120 26 L CA 0.676 55.434 54.840 -0.135 0.000 0.799 26 L CB -0.479 41.480 42.059 -0.166 0.000 0.925 26 L HN 0.205 nan 8.230 nan 0.000 0.446 27 N N -0.435 118.207 118.700 -0.095 0.000 2.754 27 N HA -0.195 4.545 4.740 0.001 0.000 0.248 27 N C -0.250 175.234 175.510 -0.043 0.000 1.093 27 N CA -0.059 52.960 53.050 -0.053 0.000 0.699 27 N CB -1.621 36.845 38.487 -0.034 0.000 1.016 27 N HN 0.229 nan 8.380 nan 0.000 0.552 28 I N 1.120 121.645 120.570 -0.076 0.000 2.828 28 I HA -0.113 4.057 4.170 0.001 0.000 0.292 28 I C 0.816 176.943 176.117 0.015 0.000 1.206 28 I CA 1.279 62.552 61.300 -0.044 0.000 1.420 28 I CB 0.176 38.123 38.000 -0.088 0.000 1.368 28 I HN 0.181 nan 8.210 nan 0.000 0.556 29 E N 4.253 124.461 120.200 0.013 0.000 2.312 29 E HA 0.203 4.554 4.350 0.001 0.000 0.267 29 E C 0.485 177.097 176.600 0.020 0.000 0.894 29 E CA -0.747 55.665 56.400 0.021 0.000 0.773 29 E CB 1.843 31.550 29.700 0.012 0.000 1.241 29 E HN 0.503 nan 8.360 nan 0.000 0.432 30 E N 1.414 121.626 120.200 0.020 0.000 2.598 30 E HA -0.285 4.065 4.350 0.001 0.000 0.250 30 E C 0.584 177.193 176.600 0.016 0.000 1.037 30 E CA 2.412 58.822 56.400 0.016 0.000 1.274 30 E CB -0.224 29.483 29.700 0.011 0.000 1.177 30 E HN 0.566 nan 8.360 nan 0.000 0.490 31 G N -0.010 108.799 108.800 0.015 0.000 4.829 31 G HA2 0.349 4.309 3.960 0.001 0.000 0.320 31 G HA3 0.349 4.309 3.960 0.001 0.000 0.320 31 G C -1.036 173.877 174.900 0.021 0.000 1.445 31 G CA -0.409 44.701 45.100 0.017 0.000 1.151 31 G HN 0.156 nan 8.290 nan 0.000 0.572 32 N N 0.248 118.960 118.700 0.021 0.000 2.405 32 N HA 0.448 5.188 4.740 0.001 0.000 0.299 32 N C -0.744 174.786 175.510 0.033 0.000 1.075 32 N CA -0.519 52.545 53.050 0.024 0.000 0.884 32 N CB 1.736 40.230 38.487 0.013 0.000 1.194 32 N HN -0.022 nan 8.380 nan 0.000 0.491 33 T N 1.294 115.880 114.554 0.054 0.000 2.753 33 T HA 0.272 4.622 4.350 0.001 0.000 0.297 33 T C 0.153 174.910 174.700 0.094 0.000 0.981 33 T CA -0.672 61.479 62.100 0.085 0.000 0.956 33 T CB 0.366 69.315 68.868 0.134 0.000 0.936 33 T HN 0.297 nan 8.240 nan 0.000 0.463 34 V N 1.907 121.868 119.914 0.079 0.000 2.539 34 V HA 0.823 4.943 4.120 0.001 0.000 0.292 34 V C -0.282 175.894 176.094 0.136 0.000 1.045 34 V CA -0.792 61.550 62.300 0.071 0.000 0.945 34 V CB 1.445 33.277 31.823 0.015 0.000 0.993 34 V HN 0.529 nan 8.190 nan 0.000 0.464 35 V N 3.955 123.956 119.914 0.146 0.000 2.409 35 V HA 0.510 4.630 4.120 0.001 0.000 0.291 35 V C -0.064 176.129 176.094 0.165 0.000 1.020 35 V CA -0.340 62.089 62.300 0.215 0.000 0.848 35 V CB 1.352 33.371 31.823 0.327 0.000 0.990 35 V HN 1.069 nan 8.190 nan 0.000 0.430 36 E N 3.536 123.823 120.200 0.145 0.000 2.114 36 E HA 0.395 4.745 4.350 0.001 0.000 0.266 36 E C -0.901 175.777 176.600 0.131 0.000 0.896 36 E CA -0.485 55.985 56.400 0.117 0.000 0.750 36 E CB 2.081 31.825 29.700 0.072 0.000 1.121 36 E HN 0.583 nan 8.360 nan 0.000 0.413 37 V N 4.572 124.602 119.914 0.193 0.000 2.521 37 V HA 0.386 4.507 4.120 0.001 0.000 0.286 37 V C 0.540 176.706 176.094 0.119 0.000 1.034 37 V CA 1.108 63.514 62.300 0.176 0.000 1.045 37 V CB 0.217 32.206 31.823 0.277 0.000 0.974 37 V HN 0.917 nan 8.190 nan 0.000 0.480 38 G N 4.802 113.644 108.800 0.070 0.000 2.381 38 G HA2 -0.143 3.817 3.960 0.001 0.000 0.281 38 G HA3 -0.143 3.817 3.960 0.001 0.000 0.281 38 G C 0.787 175.720 174.900 0.055 0.000 0.984 38 G CA 0.361 45.495 45.100 0.057 0.000 1.339 38 G HN 1.785 nan 8.290 nan 0.000 0.485 39 G N 0.454 109.276 108.800 0.037 0.000 2.402 39 G HA2 0.419 4.379 3.960 0.001 0.000 0.216 39 G HA3 0.419 4.379 3.960 0.001 0.000 0.216 39 G C 1.878 176.795 174.900 0.029 0.000 1.162 39 G CA 1.721 46.841 45.100 0.033 0.000 0.777 39 G HN 2.433 nan 8.290 nan 0.000 0.539 40 G N -0.745 108.063 108.800 0.014 0.000 2.528 40 G HA2 -0.306 3.654 3.960 0.001 0.000 0.262 40 G HA3 -0.306 3.654 3.960 0.001 0.000 0.262 40 G C 1.057 175.957 174.900 -0.000 0.000 1.200 40 G CA 0.933 46.036 45.100 0.005 0.000 0.951 40 G HN 0.625 nan 8.290 nan 0.000 0.566 41 T N 1.503 116.062 114.554 0.008 0.000 3.007 41 T HA 0.332 4.682 4.350 0.001 0.000 0.270 41 T C 1.970 176.676 174.700 0.010 0.000 1.107 41 T CA 2.252 64.356 62.100 0.006 0.000 1.118 41 T CB -0.553 68.324 68.868 0.014 0.000 0.889 41 T HN 2.561 nan 8.240 nan 0.000 0.506 42 G N 1.740 110.550 108.800 0.018 0.000 2.467 42 G HA2 -0.206 3.754 3.960 0.001 0.000 0.242 42 G HA3 -0.206 3.754 3.960 0.001 0.000 0.242 42 G C 0.540 175.451 174.900 0.018 0.000 1.127 42 G CA -0.057 45.053 45.100 0.017 0.000 0.924 42 G HN 0.341 nan 8.290 nan 0.000 0.499 43 N N -0.461 118.256 118.700 0.027 0.000 2.290 43 N HA 0.036 4.776 4.740 0.001 0.000 0.179 43 N C 2.214 177.736 175.510 0.019 0.000 1.016 43 N CA 1.116 54.180 53.050 0.022 0.000 0.871 43 N CB -0.064 38.440 38.487 0.029 0.000 0.987 43 N HN 0.511 nan 8.380 nan 0.000 0.431 44 L N 1.280 122.520 121.223 0.028 0.000 2.131 44 L HA 0.071 4.411 4.340 0.001 0.000 0.206 44 L C 1.896 178.779 176.870 0.022 0.000 1.087 44 L CA 1.467 56.321 54.840 0.024 0.000 0.767 44 L CB -0.954 41.125 42.059 0.033 0.000 0.917 44 L HN 0.012 nan 8.230 nan 0.000 0.441 45 T N -0.278 114.289 114.554 0.022 0.000 2.684 45 T HA -0.227 4.124 4.350 0.001 0.000 0.267 45 T C 1.858 176.568 174.700 0.017 0.000 1.036 45 T CA 1.815 63.926 62.100 0.017 0.000 1.148 45 T CB -0.178 68.698 68.868 0.013 0.000 0.863 45 T HN 0.316 nan 8.240 nan 0.000 0.436 46 K N 0.408 120.816 120.400 0.014 0.000 2.209 46 K HA -0.011 4.309 4.320 0.001 0.000 0.204 46 K C 2.178 178.790 176.600 0.021 0.000 1.048 46 K CA 0.711 57.005 56.287 0.011 0.000 0.940 46 K CB -0.132 32.371 32.500 0.005 0.000 0.729 46 K HN 0.192 nan 8.250 nan 0.000 0.451 47 V N 1.201 121.134 119.914 0.032 0.000 2.446 47 V HA -0.140 3.980 4.120 0.001 0.000 0.244 47 V C 2.029 178.204 176.094 0.134 0.000 1.039 47 V CA 1.150 63.486 62.300 0.061 0.000 1.045 47 V CB -0.281 31.571 31.823 0.047 0.000 0.681 47 V HN 0.229 nan 8.190 nan 0.000 0.459 48 L N -0.394 120.880 121.223 0.086 0.000 2.083 48 L HA -0.167 4.173 4.340 0.001 0.000 0.209 48 L C 2.297 179.239 176.870 0.120 0.000 1.083 48 L CA 1.507 56.395 54.840 0.080 0.000 0.752 48 L CB -0.541 41.523 42.059 0.010 0.000 0.899 48 L HN 0.290 nan 8.230 nan 0.000 0.433 49 L N -0.775 120.491 121.223 0.070 0.000 2.376 49 L HA -0.162 4.179 4.340 0.001 0.000 0.219 49 L C 2.359 179.253 176.870 0.041 0.000 1.133 49 L CA 0.397 55.264 54.840 0.045 0.000 0.816 49 L CB -0.322 41.745 42.059 0.014 0.000 0.933 49 L HN 0.254 nan 8.230 nan 0.000 0.449 50 Q N -0.741 119.087 119.800 0.047 0.000 2.436 50 Q HA -0.020 4.320 4.340 0.001 0.000 0.209 50 Q C 0.313 176.227 176.000 -0.143 0.000 0.965 50 Q CA 0.715 56.490 55.803 -0.046 0.000 0.910 50 Q CB 0.116 28.809 28.738 -0.076 0.000 0.980 50 Q HN 0.434 nan 8.270 nan 0.000 0.491 51 H N -0.457 118.601 119.070 -0.020 0.000 2.525 51 H HA 0.230 4.785 4.556 -0.001 0.000 0.340 51 H C -2.102 173.216 175.328 -0.017 0.000 1.168 51 H CA -2.291 53.746 56.048 -0.019 0.000 1.247 51 H CB 1.146 30.896 29.762 -0.020 0.000 1.568 51 H HN -0.006 nan 8.280 nan 0.000 0.536 52 P HA 0.069 nan 4.420 nan 0.000 0.235 52 P C -0.006 177.322 177.300 0.047 0.000 1.765 52 P CA 0.159 63.287 63.100 0.048 0.000 1.034 52 P CB -0.606 31.113 31.700 0.033 0.000 1.984 53 L N 1.150 122.400 121.223 0.045 0.000 2.472 53 L HA 0.183 4.523 4.340 0.001 0.000 0.260 53 L C 2.025 178.902 176.870 0.011 0.000 1.209 53 L CA -0.094 54.761 54.840 0.026 0.000 0.817 53 L CB 0.588 42.658 42.059 0.018 0.000 1.106 53 L HN 0.120 nan 8.230 nan 0.000 0.479 54 K N 0.404 120.808 120.400 0.007 0.000 2.287 54 K HA 0.124 4.444 4.320 0.001 0.000 0.199 54 K C -0.022 176.567 176.600 -0.017 0.000 1.061 54 K CA 0.405 56.693 56.287 0.001 0.000 0.976 54 K CB 0.622 33.130 32.500 0.013 0.000 0.898 54 K HN 0.424 nan 8.250 nan 0.000 0.492 55 K N 0.885 121.271 120.400 -0.023 0.000 2.571 55 K HA 0.292 4.613 4.320 0.001 0.000 0.252 55 K C -2.087 174.468 176.600 -0.076 0.000 0.956 55 K CA -0.276 55.962 56.287 -0.080 0.000 0.822 55 K CB 1.548 33.998 32.500 -0.084 0.000 1.286 55 K HN 0.054 nan 8.250 nan 0.000 0.439 56 L N 5.385 126.531 121.223 -0.128 0.000 2.276 56 L HA 0.498 4.838 4.340 0.001 0.000 0.286 56 L C -1.179 175.603 176.870 -0.148 0.000 1.024 56 L CA -0.888 53.907 54.840 -0.075 0.000 0.826 56 L CB 0.430 42.463 42.059 -0.044 0.000 1.211 56 L HN 0.698 nan 8.230 nan 0.000 0.422 57 Y N 3.626 123.933 120.300 0.013 0.000 2.326 57 Y HA 0.372 4.922 4.550 -0.001 0.000 0.337 57 Y C 0.010 175.897 175.900 -0.022 0.000 1.023 57 Y CA -0.363 57.733 58.100 -0.006 0.000 1.143 57 Y CB 1.841 40.304 38.460 0.006 0.000 1.183 57 Y HN 0.175 nan 8.280 nan 0.000 0.485 58 V N 6.544 126.542 119.914 0.140 0.000 2.350 58 V HA 0.332 4.453 4.120 0.001 0.000 0.285 58 V C -0.249 175.834 176.094 -0.018 0.000 1.014 58 V CA -0.845 61.486 62.300 0.051 0.000 0.831 58 V CB 1.042 32.880 31.823 0.024 0.000 1.000 58 V HN 0.551 nan 8.190 nan 0.000 0.433 59 I N 4.302 124.823 120.570 -0.081 0.000 2.287 59 I HA 0.434 4.605 4.170 0.001 0.000 0.290 59 I C 0.029 176.089 176.117 -0.094 0.000 1.069 59 I CA -0.122 61.054 61.300 -0.207 0.000 1.237 59 I CB 0.876 38.622 38.000 -0.423 0.000 1.418 59 I HN 0.577 nan 8.210 nan 0.000 0.481 60 E N 5.040 125.199 120.200 -0.068 0.000 2.199 60 E HA 0.293 4.644 4.350 0.001 0.000 0.269 60 E C -0.179 176.417 176.600 -0.006 0.000 0.899 60 E CA -0.598 55.789 56.400 -0.022 0.000 0.772 60 E CB 1.934 31.623 29.700 -0.019 0.000 1.155 60 E HN 0.442 nan 8.360 nan 0.000 0.408 61 L N 3.125 124.375 121.223 0.044 0.000 2.249 61 L HA 0.309 4.650 4.340 0.001 0.000 0.207 61 L C 0.072 177.004 176.870 0.103 0.000 1.090 61 L CA 0.822 55.723 54.840 0.102 0.000 0.802 61 L CB 0.067 42.234 42.059 0.181 0.000 0.947 61 L HN 0.656 nan 8.230 nan 0.000 0.453 62 D N -0.303 120.096 120.400 -0.002 0.000 2.346 62 D HA 0.032 4.672 4.640 0.001 0.000 0.260 62 D C 1.069 177.298 176.300 -0.119 0.000 1.252 62 D CA 0.357 54.234 54.000 -0.206 0.000 0.895 62 D CB 0.657 41.201 40.800 -0.426 0.000 1.097 62 D HN 0.045 nan 8.370 nan 0.000 0.489 63 R N 2.306 122.756 120.500 -0.084 0.000 2.339 63 R HA -0.023 4.317 4.340 0.001 0.000 0.199 63 R C 0.966 177.228 176.300 -0.063 0.000 1.018 63 R CA 0.774 56.844 56.100 -0.048 0.000 1.036 63 R CB 0.296 30.585 30.300 -0.018 0.000 0.899 63 R HN 0.586 nan 8.270 nan 0.000 0.473 64 E N -1.008 119.131 120.200 -0.101 0.000 2.330 64 E HA -0.009 4.341 4.350 0.001 0.000 0.200 64 E C 1.330 177.880 176.600 -0.083 0.000 0.922 64 E CA 0.221 56.568 56.400 -0.088 0.000 0.935 64 E CB 0.231 29.868 29.700 -0.104 0.000 0.917 64 E HN 0.054 nan 8.360 nan 0.000 0.491 65 M N 0.745 120.280 119.600 -0.108 0.000 2.447 65 M HA -0.006 4.475 4.480 0.001 0.000 0.264 65 M C 1.982 178.249 176.300 -0.054 0.000 1.095 65 M CA 0.563 55.813 55.300 -0.084 0.000 1.125 65 M CB 0.257 32.792 32.600 -0.108 0.000 1.389 65 M HN -0.008 nan 8.290 nan 0.000 0.459 66 V N -0.057 119.826 119.914 -0.052 0.000 2.626 66 V HA -0.166 3.954 4.120 0.001 0.000 0.252 66 V C 2.047 178.126 176.094 -0.025 0.000 1.067 66 V CA 1.515 63.796 62.300 -0.032 0.000 1.081 66 V CB -0.394 31.413 31.823 -0.027 0.000 0.686 66 V HN 0.385 nan 8.190 nan 0.000 0.468 67 E N 0.847 121.030 120.200 -0.029 0.000 2.331 67 E HA -0.153 4.198 4.350 0.001 0.000 0.199 67 E C 0.805 177.393 176.600 -0.019 0.000 1.008 67 E CA 0.613 57.000 56.400 -0.022 0.000 0.843 67 E CB -0.413 29.273 29.700 -0.024 0.000 0.761 67 E HN 0.651 nan 8.360 nan 0.000 0.507 68 N N 0.917 119.604 118.700 -0.021 0.000 3.115 68 N HA -0.014 4.726 4.740 0.001 0.000 0.305 68 N C 0.469 175.971 175.510 -0.013 0.000 1.305 68 N CA 0.085 53.126 53.050 -0.016 0.000 1.154 68 N CB -0.512 37.966 38.487 -0.016 0.000 1.454 68 N HN 0.183 nan 8.380 nan 0.000 0.551 69 L N -1.950 119.265 121.223 -0.013 0.000 2.862 69 L HA 0.305 4.645 4.340 0.001 0.000 0.240 69 L C 1.041 177.903 176.870 -0.012 0.000 1.283 69 L CA -0.509 54.323 54.840 -0.013 0.000 1.117 69 L CB -0.463 41.588 42.059 -0.014 0.000 1.444 69 L HN 0.075 nan 8.230 nan 0.000 0.456 70 K N -0.523 119.871 120.400 -0.011 0.000 2.613 70 K HA 0.067 4.388 4.320 0.001 0.000 0.186 70 K C 1.713 178.308 176.600 -0.009 0.000 1.126 70 K CA 0.375 56.656 56.287 -0.010 0.000 1.230 70 K CB -0.905 31.589 32.500 -0.009 0.000 1.713 70 K HN 0.030 nan 8.250 nan 0.000 0.491 71 S N 0.330 116.025 115.700 -0.008 0.000 2.428 71 S HA -0.136 4.334 4.470 0.001 0.000 0.240 71 S C 1.154 175.748 174.600 -0.009 0.000 1.036 71 S CA 0.994 59.189 58.200 -0.008 0.000 1.009 71 S CB -0.921 62.275 63.200 -0.006 0.000 0.803 71 S HN 0.388 nan 8.310 nan 0.000 0.486 72 I N 2.296 122.860 120.570 -0.009 0.000 2.553 72 I HA 0.157 4.327 4.170 0.001 0.000 0.295 72 I C 0.927 177.036 176.117 -0.014 0.000 1.128 72 I CA -0.092 61.201 61.300 -0.011 0.000 2.128 72 I CB -0.712 37.283 38.000 -0.009 0.000 1.543 72 I HN 0.193 nan 8.210 nan 0.000 0.970 73 G N 2.604 111.396 108.800 -0.014 0.000 2.807 73 G HA2 0.183 4.144 3.960 0.001 0.000 0.316 73 G HA3 0.183 4.144 3.960 0.001 0.000 0.316 73 G C -0.619 174.270 174.900 -0.018 0.000 0.900 73 G CA -0.202 44.889 45.100 -0.015 0.000 1.499 73 G HN 0.345 nan 8.290 nan 0.000 0.484 74 D N 1.347 121.733 120.400 -0.023 0.000 2.646 74 D HA 0.125 4.766 4.640 0.001 0.000 0.245 74 D C 1.411 177.690 176.300 -0.034 0.000 1.099 74 D CA -0.564 53.420 54.000 -0.027 0.000 0.849 74 D CB 1.930 42.714 40.800 -0.028 0.000 1.448 74 D HN 0.520 nan 8.370 nan 0.000 0.489 75 E N 2.556 122.737 120.200 -0.032 0.000 2.204 75 E HA -0.177 4.173 4.350 0.001 0.000 0.194 75 E C 1.065 177.634 176.600 -0.053 0.000 0.989 75 E CA 0.676 57.055 56.400 -0.036 0.000 0.824 75 E CB -0.012 29.673 29.700 -0.026 0.000 0.756 75 E HN 0.376 nan 8.360 nan 0.000 0.477 76 R N 0.826 121.292 120.500 -0.057 0.000 2.334 76 R HA 0.243 4.584 4.340 0.001 0.000 0.220 76 R C 0.239 176.468 176.300 -0.119 0.000 0.917 76 R CA -0.278 55.774 56.100 -0.081 0.000 1.073 76 R CB -0.216 30.050 30.300 -0.056 0.000 1.056 76 R HN 0.107 nan 8.270 nan 0.000 0.506 77 L N 1.473 122.634 121.223 -0.104 0.000 2.282 77 L HA 0.378 4.718 4.340 0.001 0.000 0.288 77 L C -1.054 175.732 176.870 -0.141 0.000 1.033 77 L CA -0.204 54.566 54.840 -0.117 0.000 0.807 77 L CB 1.506 43.525 42.059 -0.066 0.000 1.209 77 L HN 0.073 nan 8.230 nan 0.000 0.423 78 E N 4.085 124.158 120.200 -0.211 0.000 2.246 78 E HA 0.461 4.811 4.350 0.001 0.000 0.266 78 E C -1.504 175.069 176.600 -0.046 0.000 0.880 78 E CA -0.814 55.493 56.400 -0.155 0.000 0.762 78 E CB 2.435 31.978 29.700 -0.262 0.000 1.180 78 E HN 0.423 nan 8.360 nan 0.000 0.416 79 V N 4.391 124.310 119.914 0.008 0.000 2.347 79 V HA 0.324 4.444 4.120 0.001 0.000 0.280 79 V C -0.033 176.086 176.094 0.042 0.000 1.021 79 V CA -0.807 61.508 62.300 0.026 0.000 0.847 79 V CB 0.732 32.555 31.823 0.001 0.000 0.990 79 V HN 0.565 nan 8.190 nan 0.000 0.444 80 I N 3.802 124.389 120.570 0.029 0.000 2.331 80 I HA 0.302 4.473 4.170 0.001 0.000 0.292 80 I C 0.276 176.349 176.117 -0.073 0.000 0.998 80 I CA -0.239 61.044 61.300 -0.027 0.000 1.267 80 I CB 1.064 38.973 38.000 -0.151 0.000 1.386 80 I HN 0.695 nan 8.210 nan 0.000 0.476 81 N N 5.777 124.462 118.700 -0.027 0.000 2.645 81 N HA 0.267 5.008 4.740 0.001 0.000 0.233 81 N C -0.494 175.016 175.510 0.000 0.000 1.058 81 N CA 0.003 53.043 53.050 -0.017 0.000 0.942 81 N CB 0.833 39.322 38.487 0.003 0.000 1.210 81 N HN 0.674 nan 8.380 nan 0.000 0.512 82 E N 0.825 121.010 120.200 -0.026 0.000 2.449 82 E HA 0.113 4.463 4.350 0.001 0.000 0.278 82 E C -1.840 174.767 176.600 0.012 0.000 1.059 82 E CA -0.751 55.667 56.400 0.030 0.000 0.854 82 E CB 1.135 30.921 29.700 0.143 0.000 1.465 82 E HN 0.332 nan 8.360 nan 0.000 0.462 83 D N 0.492 120.927 120.400 0.058 0.000 2.316 83 D HA 0.289 4.930 4.640 0.001 0.000 0.245 83 D C 0.190 176.525 176.300 0.058 0.000 1.171 83 D CA 0.214 54.242 54.000 0.047 0.000 0.856 83 D CB 1.535 42.361 40.800 0.044 0.000 1.090 83 D HN 0.517 nan 8.370 nan 0.000 0.476 84 A N 2.829 125.662 122.820 0.021 0.000 2.168 84 A HA -0.105 4.215 4.320 0.001 0.000 0.215 84 A C 1.971 179.643 177.584 0.147 0.000 1.152 84 A CA 1.170 53.223 52.037 0.026 0.000 0.716 84 A CB -0.205 18.823 19.000 0.048 0.000 0.794 84 A HN 0.559 nan 8.150 nan 0.000 0.465 85 S N -0.873 114.897 115.700 0.116 0.000 2.489 85 S HA 0.026 4.497 4.470 0.001 0.000 0.228 85 S C 1.403 176.092 174.600 0.147 0.000 0.995 85 S CA 1.210 59.490 58.200 0.133 0.000 0.934 85 S CB -0.044 63.199 63.200 0.072 0.000 0.771 85 S HN 0.582 nan 8.310 nan 0.000 0.522 86 K N -0.734 119.738 120.400 0.119 0.000 2.450 86 K HA 0.348 4.669 4.320 0.001 0.000 0.206 86 K C -0.280 176.356 176.600 0.060 0.000 1.148 86 K CA -0.468 55.869 56.287 0.083 0.000 1.014 86 K CB 0.335 32.860 32.500 0.042 0.000 0.966 86 K HN 0.330 nan 8.250 nan 0.000 0.566 87 F N 4.611 124.498 119.950 -0.106 0.000 2.572 87 F HA 0.068 4.600 4.527 0.009 0.000 0.370 87 F C -2.084 173.579 175.800 -0.230 0.000 1.103 87 F CA -1.978 55.887 58.000 -0.225 0.000 1.286 87 F CB 0.645 39.410 39.000 -0.391 0.000 1.105 87 F HN -0.107 nan 8.300 nan 0.000 0.583 88 P HA 0.102 nan 4.420 nan 0.000 0.283 88 P C 0.156 177.291 177.300 -0.275 0.000 1.412 88 P CA 0.133 63.008 63.100 -0.376 0.000 0.912 88 P CB 0.047 31.511 31.700 -0.393 0.000 1.132 89 F N 1.063 121.086 119.950 0.121 0.000 2.126 89 F HA -0.188 4.330 4.527 -0.015 0.000 0.299 89 F C 2.276 178.127 175.800 0.084 0.000 1.096 89 F CA 1.446 59.568 58.000 0.203 0.000 1.255 89 F CB -1.051 38.057 39.000 0.180 0.000 0.997 89 F HN 0.259 nan 8.300 nan 0.000 0.479 90 c N -0.153 118.575 118.600 0.214 0.000 2.485 90 c HA -0.058 4.512 4.570 0.001 0.000 0.283 90 c C 2.094 176.206 174.090 0.035 0.000 1.478 90 c CA 0.667 57.062 56.329 0.111 0.000 1.741 90 c CB -2.114 40.446 42.510 0.083 0.000 1.675 90 c HN 0.268 nan 8.230 nan 0.000 0.573 91 S N 0.356 116.045 115.700 -0.018 0.000 2.660 91 S HA 0.268 4.738 4.470 0.001 0.000 0.227 91 S C 0.954 175.535 174.600 -0.032 0.000 0.948 91 S CA 0.328 58.488 58.200 -0.067 0.000 0.948 91 S CB -0.103 62.978 63.200 -0.199 0.000 0.779 91 S HN 0.647 nan 8.310 nan 0.000 0.487 92 L N 0.075 121.305 121.223 0.011 0.000 3.217 92 L HA 0.472 4.812 4.340 0.001 0.000 0.288 92 L C 0.847 177.771 176.870 0.090 0.000 1.202 92 L CA -0.312 54.525 54.840 -0.006 0.000 1.027 92 L CB 0.823 42.793 42.059 -0.149 0.000 1.427 92 L HN 0.369 nan 8.230 nan 0.000 0.600 93 G N -0.022 108.827 108.800 0.082 0.000 2.359 93 G HA2 0.033 3.994 3.960 0.001 0.000 0.293 93 G HA3 0.033 3.994 3.960 0.001 0.000 0.293 93 G C -0.588 174.355 174.900 0.072 0.000 1.300 93 G CA -0.586 44.565 45.100 0.084 0.000 0.888 93 G HN -0.120 nan 8.290 nan 0.000 0.541 94 K N -0.344 120.092 120.400 0.060 0.000 2.308 94 K HA 0.214 4.534 4.320 0.001 0.000 0.197 94 K C 0.233 176.862 176.600 0.048 0.000 1.049 94 K CA 0.756 57.072 56.287 0.048 0.000 0.991 94 K CB 0.549 33.070 32.500 0.035 0.000 0.836 94 K HN 0.435 nan 8.250 nan 0.000 0.500 95 E N 1.367 121.599 120.200 0.054 0.000 2.373 95 E HA 0.291 4.642 4.350 0.001 0.000 0.251 95 E C -1.464 175.171 176.600 0.059 0.000 0.923 95 E CA -0.174 56.255 56.400 0.048 0.000 0.798 95 E CB 1.421 31.141 29.700 0.034 0.000 1.303 95 E HN 0.006 nan 8.360 nan 0.000 0.412 96 L N 2.341 123.603 121.223 0.066 0.000 2.365 96 L HA 0.515 4.855 4.340 0.001 0.000 0.273 96 L C -0.158 176.734 176.870 0.036 0.000 1.000 96 L CA -1.007 53.879 54.840 0.076 0.000 0.819 96 L CB 1.854 43.990 42.059 0.128 0.000 1.284 96 L HN 0.187 nan 8.230 nan 0.000 0.418 97 K N 2.738 123.150 120.400 0.021 0.000 2.231 97 K HA 0.364 4.685 4.320 0.001 0.000 0.275 97 K C -0.644 175.924 176.600 -0.053 0.000 1.105 97 K CA -0.430 55.838 56.287 -0.032 0.000 0.931 97 K CB 1.268 33.743 32.500 -0.042 0.000 1.296 97 K HN 0.292 nan 8.250 nan 0.000 0.446 98 V N 3.419 123.265 119.914 -0.114 0.000 2.686 98 V HA 0.234 4.355 4.120 0.001 0.000 0.295 98 V C 0.179 176.112 176.094 -0.268 0.000 1.055 98 V CA -0.357 61.855 62.300 -0.147 0.000 1.050 98 V CB 1.393 33.072 31.823 -0.240 0.000 0.984 98 V HN 0.470 nan 8.190 nan 0.000 0.482 99 V N 2.653 122.467 119.914 -0.167 0.000 3.178 99 V HA 1.016 5.136 4.120 0.001 0.000 0.302 99 V C -0.334 175.764 176.094 0.007 0.000 1.262 99 V CA 0.427 62.611 62.300 -0.194 0.000 1.030 99 V CB 2.399 34.148 31.823 -0.124 0.000 1.074 99 V HN 1.327 nan 8.190 nan 0.000 0.438 100 G N 2.576 111.420 108.800 0.073 0.000 2.341 100 G HA2 0.140 4.100 3.960 0.001 0.000 0.300 100 G HA3 0.140 4.100 3.960 0.001 0.000 0.300 100 G C -1.356 173.690 174.900 0.243 0.000 1.706 100 G CA -0.324 44.893 45.100 0.195 0.000 0.916 100 G HN 1.060 nan 8.290 nan 0.000 0.716 101 N N 1.975 120.784 118.700 0.181 0.000 2.399 101 N HA 0.268 5.009 4.740 0.001 0.000 0.259 101 N C 0.246 175.857 175.510 0.168 0.000 1.160 101 N CA -0.478 52.690 53.050 0.196 0.000 0.946 101 N CB 0.309 38.918 38.487 0.204 0.000 1.156 101 N HN 0.384 nan 8.380 nan 0.000 0.489 102 L N 4.985 126.300 121.223 0.153 0.000 2.349 102 L HA 0.371 4.711 4.340 0.001 0.000 0.275 102 L C -1.767 175.132 176.870 0.049 0.000 1.115 102 L CA -1.886 52.997 54.840 0.072 0.000 0.820 102 L CB 0.960 43.013 42.059 -0.010 0.000 1.135 102 L HN 0.454 nan 8.230 nan 0.000 0.445 103 P HA 0.021 nan 4.420 nan 0.000 0.276 103 P C 0.044 177.247 177.300 -0.163 0.000 1.243 103 P CA -0.296 62.730 63.100 -0.123 0.000 0.768 103 P CB 0.404 31.997 31.700 -0.178 0.000 0.856 104 Y N 3.545 123.839 120.300 -0.010 0.000 2.181 104 Y HA -0.309 4.241 4.550 0.001 0.000 0.284 104 Y C 1.820 177.701 175.900 -0.031 0.000 1.179 104 Y CA 1.843 59.932 58.100 -0.020 0.000 1.179 104 Y CB -1.901 36.554 38.460 -0.008 0.000 0.973 104 Y HN 0.275 nan 8.280 nan 0.000 0.519 105 N N 1.382 119.863 118.700 -0.365 0.000 2.396 105 N HA -0.108 4.633 4.740 0.001 0.000 0.180 105 N C 1.089 176.530 175.510 -0.115 0.000 1.028 105 N CA 1.907 54.847 53.050 -0.182 0.000 0.893 105 N CB -0.536 37.758 38.487 -0.322 0.000 0.967 105 N HN 0.575 nan 8.380 nan 0.000 0.440 106 V N -4.966 114.870 119.914 -0.130 0.000 3.382 106 V HA 0.579 4.700 4.120 0.001 0.000 0.296 106 V C 2.064 178.114 176.094 -0.073 0.000 1.529 106 V CA 0.020 62.270 62.300 -0.084 0.000 1.048 106 V CB -0.172 31.598 31.823 -0.089 0.000 0.878 106 V HN 0.200 nan 8.190 nan 0.000 0.442 107 A N 1.609 124.381 122.820 -0.080 0.000 1.927 107 A HA -0.209 4.111 4.320 0.001 0.000 0.220 107 A C 2.327 179.820 177.584 -0.151 0.000 1.185 107 A CA 2.877 54.849 52.037 -0.110 0.000 0.639 107 A CB -0.946 18.011 19.000 -0.072 0.000 0.820 107 A HN 0.612 nan 8.150 nan 0.000 0.451 108 S N -0.413 115.220 115.700 -0.112 0.000 2.423 108 S HA -0.027 4.444 4.470 0.001 0.000 0.231 108 S C 1.664 176.216 174.600 -0.080 0.000 1.014 108 S CA 1.031 59.152 58.200 -0.131 0.000 0.965 108 S CB -0.189 62.936 63.200 -0.125 0.000 0.785 108 S HN 0.416 nan 8.310 nan 0.000 0.495 109 L N 0.592 121.797 121.223 -0.030 0.000 2.131 109 L HA 0.116 4.457 4.340 0.001 0.000 0.206 109 L C 2.029 178.935 176.870 0.059 0.000 1.087 109 L CA 1.245 56.109 54.840 0.041 0.000 0.767 109 L CB -1.265 40.821 42.059 0.046 0.000 0.917 109 L HN 0.289 nan 8.230 nan 0.000 0.441 110 I N -0.007 120.561 120.570 -0.002 0.000 2.252 110 I HA -0.264 3.906 4.170 0.001 0.000 0.245 110 I C 2.473 178.551 176.117 -0.065 0.000 1.102 110 I CA 1.193 62.507 61.300 0.024 0.000 1.385 110 I CB -0.227 37.758 38.000 -0.025 0.000 1.064 110 I HN 0.086 nan 8.210 nan 0.000 0.414 111 I N 0.054 120.480 120.570 -0.240 0.000 2.142 111 I HA -0.303 3.867 4.170 0.001 0.000 0.240 111 I C 2.578 178.676 176.117 -0.033 0.000 1.078 111 I CA 1.560 62.699 61.300 -0.268 0.000 1.343 111 I CB -0.521 37.283 38.000 -0.326 0.000 1.046 111 I HN 0.290 nan 8.210 nan 0.000 0.405 112 E N 1.057 121.285 120.200 0.047 0.000 2.118 112 E HA -0.300 4.050 4.350 0.001 0.000 0.195 112 E C 1.877 178.631 176.600 0.258 0.000 0.992 112 E CA 1.650 58.165 56.400 0.191 0.000 0.804 112 E CB -0.050 29.767 29.700 0.196 0.000 0.741 112 E HN 0.370 nan 8.360 nan 0.000 0.458 113 N N -0.324 118.555 118.700 0.298 0.000 2.171 113 N HA -0.119 4.622 4.740 0.001 0.000 0.184 113 N C 1.827 177.553 175.510 0.360 0.000 1.021 113 N CA 2.130 55.447 53.050 0.446 0.000 0.854 113 N CB -0.245 38.504 38.487 0.436 0.000 0.994 113 N HN 0.262 nan 8.380 nan 0.000 0.426 114 T N -2.476 112.157 114.554 0.132 0.000 2.867 114 T HA -0.046 4.304 4.350 0.001 0.000 0.268 114 T C 1.961 176.674 174.700 0.023 0.000 1.057 114 T CA 1.166 63.203 62.100 -0.105 0.000 1.136 114 T CB -0.736 68.006 68.868 -0.209 0.000 0.874 114 T HN -0.057 nan 8.240 nan 0.000 0.466 115 V N 0.188 120.137 119.914 0.058 0.000 2.515 115 V HA -0.089 4.032 4.120 0.001 0.000 0.250 115 V C 2.364 178.420 176.094 -0.063 0.000 1.058 115 V CA 1.228 63.540 62.300 0.020 0.000 1.064 115 V CB -1.003 30.750 31.823 -0.118 0.000 0.675 115 V HN 0.410 nan 8.190 nan 0.000 0.461 116 Y N 0.653 121.038 120.300 0.142 0.000 2.274 116 Y HA -0.064 4.486 4.550 -0.001 0.000 0.290 116 Y C 2.133 178.070 175.900 0.061 0.000 1.145 116 Y CA 0.988 59.163 58.100 0.126 0.000 1.203 116 Y CB -0.388 38.190 38.460 0.198 0.000 0.984 116 Y HN 0.343 nan 8.280 nan 0.000 0.533 117 N N 0.814 119.659 118.700 0.241 0.000 2.295 117 N HA 0.002 4.743 4.740 0.001 0.000 0.221 117 N C 1.362 176.925 175.510 0.088 0.000 1.129 117 N CA 0.080 53.234 53.050 0.173 0.000 0.836 117 N CB 0.153 38.803 38.487 0.271 0.000 1.040 117 N HN 0.543 nan 8.380 nan 0.000 0.494 118 K N 0.799 121.222 120.400 0.038 0.000 2.127 118 K HA -0.207 4.114 4.320 0.001 0.000 0.208 118 K C 0.578 177.170 176.600 -0.013 0.000 1.047 118 K CA 1.914 58.211 56.287 0.017 0.000 0.927 118 K CB -0.252 32.113 32.500 -0.224 0.000 0.716 118 K HN -0.011 nan 8.250 nan 0.000 0.450 119 D N 0.710 121.093 120.400 -0.029 0.000 2.263 119 D HA -0.127 4.514 4.640 0.001 0.000 0.208 119 D C 1.550 177.859 176.300 0.016 0.000 0.971 119 D CA 1.473 55.461 54.000 -0.019 0.000 0.867 119 D CB -0.089 40.704 40.800 -0.012 0.000 0.929 119 D HN 0.657 nan 8.370 nan 0.000 0.492 120 c N -1.194 117.434 118.600 0.046 0.000 3.125 120 c HA 0.544 5.114 4.570 0.001 0.000 0.284 120 c C 0.332 174.463 174.090 0.068 0.000 1.386 120 c CA -0.880 55.486 56.329 0.063 0.000 1.763 120 c CB -0.617 41.947 42.510 0.089 0.000 2.377 120 c HN 0.073 nan 8.230 nan 0.000 0.620 121 V N 2.184 122.138 119.914 0.066 0.000 2.385 121 V HA 0.512 4.632 4.120 0.001 0.000 0.277 121 V C -2.015 174.153 176.094 0.123 0.000 1.012 121 V CA -1.362 60.977 62.300 0.065 0.000 0.832 121 V CB 1.927 33.747 31.823 -0.006 0.000 1.028 121 V HN 0.035 nan 8.190 nan 0.000 0.436 122 P HA 0.060 nan 4.420 nan 0.000 0.218 122 P C -0.141 177.233 177.300 0.124 0.000 1.149 122 P CA 1.066 64.213 63.100 0.078 0.000 0.817 122 P CB 0.031 31.751 31.700 0.034 0.000 0.785 123 L N -6.085 115.176 121.223 0.063 0.000 2.545 123 L HA 0.889 5.229 4.340 0.001 0.000 0.258 123 L C -1.633 175.146 176.870 -0.151 0.000 0.942 123 L CA -1.464 53.376 54.840 0.000 0.000 0.855 123 L CB 1.794 43.842 42.059 -0.019 0.000 1.374 123 L HN -0.354 nan 8.230 nan 0.000 0.411 124 A N 2.061 124.707 122.820 -0.290 0.000 2.414 124 A HA 0.919 5.239 4.320 0.001 0.000 0.306 124 A C -1.156 176.063 177.584 -0.609 0.000 1.054 124 A CA -0.732 50.977 52.037 -0.546 0.000 0.724 124 A CB 2.233 20.792 19.000 -0.735 0.000 1.267 124 A HN 0.628 nan 8.150 nan 0.000 0.418 125 V N 2.385 121.876 119.914 -0.705 0.000 2.407 125 V HA 0.581 4.702 4.120 0.001 0.000 0.291 125 V C -1.313 174.449 176.094 -0.554 0.000 1.018 125 V CA -0.226 61.784 62.300 -0.484 0.000 0.842 125 V CB 0.798 32.464 31.823 -0.261 0.000 0.996 125 V HN 0.707 nan 8.190 nan 0.000 0.426 126 F N 3.933 123.856 119.950 -0.046 0.000 2.546 126 F HA 0.727 5.260 4.527 0.011 0.000 0.320 126 F C 0.070 175.878 175.800 0.013 0.000 1.076 126 F CA -1.161 56.828 58.000 -0.017 0.000 0.928 126 F CB 2.088 41.071 39.000 -0.028 0.000 1.189 126 F HN 0.428 nan 8.300 nan 0.000 0.465 127 M N 4.645 124.408 119.600 0.272 0.000 2.061 127 M HA 0.656 5.136 4.480 0.001 0.000 0.346 127 M C -1.388 175.027 176.300 0.192 0.000 1.112 127 M CA -0.464 54.963 55.300 0.212 0.000 1.021 127 M CB 0.486 33.221 32.600 0.225 0.000 1.530 127 M HN 0.368 nan 8.290 nan 0.000 0.437 128 V N 1.687 121.696 119.914 0.158 0.000 3.074 128 V HA 0.601 4.722 4.120 0.001 0.000 0.314 128 V C -0.324 175.827 176.094 0.095 0.000 1.117 128 V CA -1.085 61.275 62.300 0.100 0.000 1.014 128 V CB 1.667 33.519 31.823 0.049 0.000 1.057 128 V HN 0.772 nan 8.190 nan 0.000 0.438 129 Q N 1.193 121.031 119.800 0.064 0.000 2.361 129 Q HA 0.057 4.398 4.340 0.001 0.000 0.276 129 Q C 1.015 177.034 176.000 0.033 0.000 1.022 129 Q CA 0.506 56.333 55.803 0.039 0.000 0.898 129 Q CB 1.022 29.777 28.738 0.028 0.000 1.246 129 Q HN 0.954 nan 8.270 nan 0.000 0.410 130 K N 3.254 123.672 120.400 0.030 0.000 2.044 130 K HA -0.194 4.126 4.320 0.001 0.000 0.210 130 K C 1.130 177.729 176.600 -0.001 0.000 1.049 130 K CA 1.721 58.026 56.287 0.031 0.000 0.927 130 K CB 0.245 32.759 32.500 0.024 0.000 0.713 130 K HN 0.528 nan 8.250 nan 0.000 0.443 131 E N 0.297 120.486 120.200 -0.018 0.000 2.333 131 E HA -0.120 4.230 4.350 0.001 0.000 0.198 131 E C 1.961 178.532 176.600 -0.049 0.000 1.007 131 E CA 0.766 57.145 56.400 -0.035 0.000 0.845 131 E CB 0.033 29.710 29.700 -0.038 0.000 0.766 131 E HN 0.228 nan 8.360 nan 0.000 0.507 132 V N 0.893 120.783 119.914 -0.041 0.000 2.575 132 V HA -0.010 4.111 4.120 0.001 0.000 0.242 132 V C 2.327 178.392 176.094 -0.048 0.000 1.045 132 V CA 1.229 63.490 62.300 -0.065 0.000 1.065 132 V CB -0.506 31.280 31.823 -0.061 0.000 0.717 132 V HN 0.216 nan 8.190 nan 0.000 0.467 133 A N 1.350 124.170 122.820 -0.001 0.000 1.858 133 A HA -0.250 4.071 4.320 0.001 0.000 0.216 133 A C 2.200 179.793 177.584 0.014 0.000 1.190 133 A CA 1.932 53.994 52.037 0.043 0.000 0.617 133 A CB -0.584 18.484 19.000 0.114 0.000 0.827 133 A HN 0.745 nan 8.150 nan 0.000 0.443 134 E N -0.502 119.687 120.200 -0.019 0.000 2.265 134 E HA -0.231 4.119 4.350 0.001 0.000 0.196 134 E C 1.794 178.360 176.600 -0.056 0.000 0.996 134 E CA 1.475 57.841 56.400 -0.057 0.000 0.832 134 E CB -0.172 29.486 29.700 -0.070 0.000 0.756 134 E HN 0.470 nan 8.360 nan 0.000 0.491 135 K N 1.016 121.376 120.400 -0.066 0.000 2.031 135 K HA 0.053 4.373 4.320 0.001 0.000 0.205 135 K C 2.044 178.582 176.600 -0.104 0.000 1.049 135 K CA 0.850 57.079 56.287 -0.097 0.000 0.939 135 K CB -0.086 32.333 32.500 -0.136 0.000 0.717 135 K HN 0.147 nan 8.250 nan 0.000 0.438 136 L N 0.735 121.905 121.223 -0.088 0.000 2.291 136 L HA -0.145 4.195 4.340 0.001 0.000 0.214 136 L C 2.316 179.172 176.870 -0.024 0.000 1.120 136 L CA 0.885 55.681 54.840 -0.073 0.000 0.799 136 L CB -0.289 41.738 42.059 -0.053 0.000 0.925 136 L HN 0.293 nan 8.230 nan 0.000 0.446 137 Q N -0.190 119.606 119.800 -0.008 0.000 2.020 137 Q HA -0.156 4.184 4.340 0.001 0.000 0.202 137 Q C 1.871 177.877 176.000 0.010 0.000 0.982 137 Q CA 1.550 57.362 55.803 0.014 0.000 0.838 137 Q CB -0.108 28.627 28.738 -0.006 0.000 0.899 137 Q HN 0.649 nan 8.270 nan 0.000 0.423 138 G N -0.512 108.285 108.800 -0.005 0.000 2.376 138 G HA2 -0.244 3.716 3.960 0.001 0.000 0.208 138 G HA3 -0.244 3.716 3.960 0.001 0.000 0.208 138 G C 1.063 175.979 174.900 0.027 0.000 1.032 138 G CA 0.376 45.485 45.100 0.014 0.000 0.641 138 G HN 0.156 nan 8.290 nan 0.000 0.503 139 K N 0.658 121.067 120.400 0.016 0.000 2.031 139 K HA 0.204 4.525 4.320 0.001 0.000 0.205 139 K C 2.215 178.822 176.600 0.012 0.000 1.049 139 K CA 1.740 58.038 56.287 0.018 0.000 0.939 139 K CB -0.174 32.330 32.500 0.008 0.000 0.717 139 K HN 0.384 nan 8.250 nan 0.000 0.438 140 K N -0.561 119.835 120.400 -0.007 0.000 2.308 140 K HA 0.009 4.329 4.320 0.001 0.000 0.197 140 K C -0.460 176.140 176.600 -0.001 0.000 1.049 140 K CA 0.545 56.827 56.287 -0.009 0.000 0.991 140 K CB 0.662 33.144 32.500 -0.029 0.000 0.836 140 K HN 0.021 nan 8.250 nan 0.000 0.500 141 D N -0.232 120.165 120.400 -0.005 0.000 2.717 141 D HA 0.112 4.753 4.640 0.001 0.000 0.223 141 D C -1.156 175.133 176.300 -0.019 0.000 1.240 141 D CA -0.092 53.906 54.000 -0.004 0.000 0.801 141 D CB 2.267 43.054 40.800 -0.022 0.000 1.556 141 D HN 0.223 nan 8.370 nan 0.000 0.462 142 T N -1.008 113.537 114.554 -0.014 0.000 2.693 142 T HA 0.938 5.289 4.350 0.001 0.000 0.278 142 T C 0.231 174.786 174.700 -0.241 0.000 0.994 142 T CA -0.610 61.438 62.100 -0.086 0.000 1.033 142 T CB 1.978 70.865 68.868 0.032 0.000 1.342 142 T HN 0.513 nan 8.240 nan 0.000 0.538 143 G N -1.295 107.167 108.800 -0.563 0.000 2.554 143 G HA2 0.412 4.372 3.960 0.001 0.000 0.306 143 G HA3 0.412 4.372 3.960 0.001 0.000 0.306 143 G C 0.052 174.037 174.900 -1.525 0.000 1.320 143 G CA -0.224 44.324 45.100 -0.919 0.000 0.800 143 G HN 0.959 nan 8.290 nan 0.000 0.481 144 W N -0.421 120.183 121.300 -1.160 0.000 2.436 144 W HA 0.084 4.745 4.660 0.001 0.000 0.284 144 W C 1.409 177.673 176.519 -0.426 0.000 1.225 144 W CA 0.934 57.806 57.345 -0.788 0.000 1.271 144 W CB -0.535 28.707 29.460 -0.363 0.000 1.114 144 W HN 0.348 nan 8.180 nan 0.000 0.559 145 L N 2.039 122.570 121.223 -1.153 0.000 2.109 145 L HA -0.071 4.269 4.340 0.001 0.000 0.207 145 L C 2.950 179.604 176.870 -0.360 0.000 1.086 145 L CA 2.405 56.726 54.840 -0.865 0.000 0.760 145 L CB -1.088 40.242 42.059 -1.216 0.000 0.910 145 L HN 0.006 nan 8.230 nan 0.000 0.437 146 S N -1.159 114.282 115.700 -0.432 0.000 2.353 146 S HA -0.180 4.291 4.470 0.001 0.000 0.222 146 S C 1.945 176.439 174.600 -0.175 0.000 1.035 146 S CA 1.840 59.883 58.200 -0.263 0.000 1.025 146 S CB -0.387 62.649 63.200 -0.274 0.000 0.902 146 S HN 0.313 nan 8.310 nan 0.000 0.440 147 V N 1.256 121.024 119.914 -0.244 0.000 2.427 147 V HA -0.068 4.053 4.120 0.001 0.000 0.248 147 V C 2.015 178.058 176.094 -0.085 0.000 1.051 147 V CA 1.869 64.027 62.300 -0.236 0.000 1.048 147 V CB -0.918 30.589 31.823 -0.527 0.000 0.666 147 V HN 0.609 nan 8.190 nan 0.000 0.456 148 F N 0.802 120.667 119.950 -0.141 0.000 2.161 148 F HA -0.180 4.347 4.527 0.000 0.000 0.300 148 F C 2.104 178.005 175.800 0.168 0.000 1.089 148 F CA 1.731 59.770 58.000 0.064 0.000 1.282 148 F CB -0.236 38.813 39.000 0.082 0.000 1.010 148 F HN -0.020 nan 8.300 nan 0.000 0.485 149 V N 0.203 120.145 119.914 0.047 0.000 2.302 149 V HA -0.196 3.925 4.120 0.001 0.000 0.243 149 V C 2.392 178.555 176.094 0.115 0.000 1.036 149 V CA 1.972 64.318 62.300 0.077 0.000 1.020 149 V CB -0.638 31.217 31.823 0.053 0.000 0.657 149 V HN 0.149 nan 8.190 nan 0.000 0.453 150 R N -0.037 120.478 120.500 0.026 0.000 2.193 150 R HA -0.115 4.226 4.340 0.001 0.000 0.229 150 R C 2.270 178.541 176.300 -0.049 0.000 1.110 150 R CA 1.578 57.693 56.100 0.025 0.000 0.988 150 R CB -0.569 29.736 30.300 0.008 0.000 0.871 150 R HN 0.496 nan 8.270 nan 0.000 0.458 151 T N -0.099 114.315 114.554 -0.232 0.000 2.803 151 T HA -0.115 4.236 4.350 0.001 0.000 0.269 151 T C 0.772 175.099 174.700 -0.622 0.000 1.052 151 T CA 1.294 63.093 62.100 -0.501 0.000 1.136 151 T CB -0.059 68.249 68.868 -0.934 0.000 0.864 151 T HN 0.193 nan 8.240 nan 0.000 0.467 152 F N -2.008 117.908 119.950 -0.056 0.000 2.740 152 F HA 0.402 4.930 4.527 0.001 0.000 0.304 152 F C 0.014 175.560 175.800 -0.422 0.000 1.098 152 F CA -1.037 56.812 58.000 -0.253 0.000 1.258 152 F CB 0.397 39.168 39.000 -0.381 0.000 1.061 152 F HN 0.019 nan 8.300 nan 0.000 0.598 153 Y N 0.557 120.918 120.300 0.102 0.000 2.409 153 Y HA 0.424 4.975 4.550 0.001 0.000 0.343 153 Y C -0.487 175.433 175.900 0.034 0.000 0.973 153 Y CA -1.704 56.432 58.100 0.059 0.000 1.064 153 Y CB 0.984 39.475 38.460 0.052 0.000 1.207 153 Y HN -0.240 nan 8.280 nan 0.000 0.452 154 D N 2.613 123.120 120.400 0.178 0.000 2.393 154 D HA 0.208 4.849 4.640 0.001 0.000 0.232 154 D C -0.643 175.729 176.300 0.119 0.000 1.192 154 D CA 0.064 54.135 54.000 0.118 0.000 0.882 154 D CB 0.925 41.771 40.800 0.077 0.000 1.038 154 D HN 0.171 nan 8.370 nan 0.000 0.499 155 V N 4.303 124.281 119.914 0.107 0.000 2.479 155 V HA 0.108 4.228 4.120 0.001 0.000 0.281 155 V C 0.372 176.517 176.094 0.085 0.000 1.031 155 V CA -0.208 62.145 62.300 0.088 0.000 1.038 155 V CB 0.308 32.176 31.823 0.076 0.000 0.981 155 V HN 0.370 nan 8.190 nan 0.000 0.478 156 N N 3.777 122.524 118.700 0.079 0.000 2.448 156 N HA 0.240 4.980 4.740 0.001 0.000 0.279 156 N C -0.783 174.789 175.510 0.103 0.000 1.025 156 N CA -0.545 52.557 53.050 0.088 0.000 0.898 156 N CB 1.707 40.228 38.487 0.056 0.000 1.303 156 N HN 0.710 nan 8.380 nan 0.000 0.495 157 Y N 2.325 122.637 120.300 0.019 0.000 2.511 157 Y HA 0.037 4.590 4.550 0.005 0.000 0.332 157 Y C 0.716 176.627 175.900 0.017 0.000 1.177 157 Y CA 0.357 58.469 58.100 0.020 0.000 1.422 157 Y CB 0.634 39.107 38.460 0.021 0.000 1.271 157 Y HN 0.305 nan 8.280 nan 0.000 0.550 158 V N 5.649 125.142 119.914 -0.702 0.000 2.635 158 V HA 0.123 4.243 4.120 0.001 0.000 0.233 158 V C 0.233 175.856 176.094 -0.785 0.000 1.097 158 V CA 0.974 62.943 62.300 -0.551 0.000 1.134 158 V CB -0.199 31.454 31.823 -0.284 0.000 0.841 158 V HN 0.852 nan 8.190 nan 0.000 0.496 159 M N -1.520 117.591 119.600 -0.816 0.000 2.603 159 M HA 0.560 5.041 4.480 0.001 0.000 0.275 159 M C -1.253 174.990 176.300 -0.096 0.000 1.226 159 M CA -0.418 54.639 55.300 -0.405 0.000 0.870 159 M CB 2.070 34.575 32.600 -0.157 0.000 1.716 159 M HN -0.068 nan 8.290 nan 0.000 0.482 160 T N 1.642 116.288 114.554 0.153 0.000 2.845 160 T HA 0.594 4.944 4.350 0.001 0.000 0.288 160 T C -0.564 174.245 174.700 0.181 0.000 0.980 160 T CA -0.543 61.689 62.100 0.220 0.000 1.071 160 T CB 1.395 70.401 68.868 0.229 0.000 0.941 160 T HN 0.479 nan 8.240 nan 0.000 0.487 161 V N 6.141 126.182 119.914 0.211 0.000 2.326 161 V HA 0.303 4.423 4.120 0.001 0.000 0.281 161 V C -2.251 174.005 176.094 0.271 0.000 1.015 161 V CA -2.151 60.309 62.300 0.268 0.000 0.823 161 V CB 1.058 33.031 31.823 0.250 0.000 1.009 161 V HN 0.698 nan 8.190 nan 0.000 0.436 162 P HA 0.117 nan 4.420 nan 0.000 0.266 162 P C -2.052 175.263 177.300 0.024 0.000 1.193 162 P CA -0.935 62.138 63.100 -0.044 0.000 0.770 162 P CB 0.216 31.697 31.700 -0.366 0.000 0.836 163 P HA -0.131 nan 4.420 nan 0.000 0.225 163 P C 1.188 178.563 177.300 0.125 0.000 1.148 163 P CA 1.270 64.462 63.100 0.153 0.000 0.779 163 P CB -0.117 31.576 31.700 -0.011 0.000 0.780 164 R N -1.407 119.009 120.500 -0.140 0.000 2.193 164 R HA 0.015 4.355 4.340 0.001 0.000 0.213 164 R C 0.995 177.230 176.300 -0.109 0.000 1.055 164 R CA 1.021 57.014 56.100 -0.178 0.000 0.995 164 R CB -1.161 28.957 30.300 -0.303 0.000 0.893 164 R HN 0.059 nan 8.270 nan 0.000 0.459 165 F N 0.645 120.554 119.950 -0.069 0.000 2.795 165 F HA 0.300 4.829 4.527 0.003 0.000 0.303 165 F C -0.145 175.380 175.800 -0.459 0.000 1.186 165 F CA -0.704 57.139 58.000 -0.261 0.000 1.415 165 F CB -0.498 38.295 39.000 -0.345 0.000 1.106 165 F HN -0.146 nan 8.300 nan 0.000 0.558 166 F N -1.982 118.051 119.950 0.138 0.000 2.598 166 F HA 0.444 4.970 4.527 -0.002 0.000 0.327 166 F C 1.150 176.997 175.800 0.078 0.000 1.057 166 F CA -1.269 56.794 58.000 0.105 0.000 0.957 166 F CB 0.813 39.852 39.000 0.064 0.000 1.278 166 F HN -0.291 nan 8.300 nan 0.000 0.484 167 V N -1.107 118.986 119.914 0.299 0.000 2.283 167 V HA 0.076 4.197 4.120 0.001 0.000 0.222 167 V C -1.943 174.254 176.094 0.171 0.000 1.035 167 V CA -0.042 62.373 62.300 0.192 0.000 1.028 167 V CB -1.965 29.952 31.823 0.157 0.000 0.659 167 V HN 0.472 nan 8.190 nan 0.000 0.468 168 P HA 0.238 nan 4.420 nan 0.000 0.264 168 P C -2.721 174.575 177.300 -0.006 0.000 1.236 168 P CA -0.771 62.426 63.100 0.160 0.000 0.811 168 P CB -0.275 31.614 31.700 0.316 0.000 0.840 169 P HA 0.165 nan 4.420 nan 0.000 0.276 169 P C -2.260 174.858 177.300 -0.303 0.000 1.253 169 P CA -1.610 61.421 63.100 -0.114 0.000 0.766 169 P CB -0.434 31.243 31.700 -0.037 0.000 0.845 170 P HA 0.140 nan 4.420 nan 0.000 0.272 170 P C 0.270 177.397 177.300 -0.289 0.000 1.223 170 P CA -0.142 62.638 63.100 -0.533 0.000 0.784 170 P CB 1.283 32.596 31.700 -0.646 0.000 0.923 171 K N 0.135 120.385 120.400 -0.250 0.000 2.418 171 K HA 0.092 4.412 4.320 0.001 0.000 0.195 171 K C 0.803 177.316 176.600 -0.144 0.000 1.035 171 K CA 0.334 56.522 56.287 -0.164 0.000 1.003 171 K CB -0.051 32.365 32.500 -0.140 0.000 0.793 171 K HN 0.388 nan 8.250 nan 0.000 0.494 172 V N -0.750 119.057 119.914 -0.178 0.000 2.966 172 V HA 0.276 4.396 4.120 0.001 0.000 0.317 172 V C -0.049 175.991 176.094 -0.089 0.000 1.070 172 V CA -1.309 60.914 62.300 -0.128 0.000 1.008 172 V CB 1.537 33.274 31.823 -0.143 0.000 1.070 172 V HN -0.065 nan 8.190 nan 0.000 0.457 173 Q N 1.098 120.876 119.800 -0.037 0.000 2.306 173 Q HA 0.561 4.901 4.340 0.001 0.000 0.241 173 Q C -0.325 175.705 176.000 0.050 0.000 0.948 173 Q CA -0.097 55.718 55.803 0.019 0.000 0.886 173 Q CB 1.590 30.346 28.738 0.031 0.000 1.227 173 Q HN 0.912 nan 8.270 nan 0.000 0.457 174 S N -0.316 115.464 115.700 0.132 0.000 2.638 174 S HA 0.895 5.365 4.470 0.001 0.000 0.302 174 S C -1.122 173.600 174.600 0.204 0.000 1.096 174 S CA -0.678 57.627 58.200 0.176 0.000 0.953 174 S CB 1.942 65.315 63.200 0.287 0.000 1.107 174 S HN 0.679 nan 8.310 nan 0.000 0.503 175 A N 1.058 123.997 122.820 0.198 0.000 2.520 175 A HA 0.700 5.020 4.320 0.001 0.000 0.298 175 A C -1.308 176.364 177.584 0.146 0.000 1.051 175 A CA -0.561 51.599 52.037 0.206 0.000 0.690 175 A CB 1.043 20.233 19.000 0.318 0.000 1.281 175 A HN 0.562 nan 8.150 nan 0.000 0.402 176 V N 2.888 122.832 119.914 0.049 0.000 2.432 176 V HA 0.516 4.636 4.120 0.001 0.000 0.275 176 V C -0.042 176.024 176.094 -0.047 0.000 1.043 176 V CA 0.023 62.325 62.300 0.002 0.000 0.925 176 V CB 0.618 32.409 31.823 -0.054 0.000 0.985 176 V HN 0.749 nan 8.190 nan 0.000 0.466 177 I N 1.797 122.385 120.570 0.029 0.000 2.582 177 I HA 0.674 4.844 4.170 0.001 0.000 0.292 177 I C -0.637 175.475 176.117 -0.009 0.000 1.066 177 I CA -0.928 60.394 61.300 0.036 0.000 1.053 177 I CB 1.876 39.950 38.000 0.123 0.000 1.241 177 I HN 0.460 nan 8.210 nan 0.000 0.421 178 K N 5.010 125.391 120.400 -0.032 0.000 2.185 178 K HA 0.572 4.893 4.320 0.001 0.000 0.269 178 K C -1.475 175.100 176.600 -0.042 0.000 0.987 178 K CA -0.708 55.536 56.287 -0.072 0.000 0.865 178 K CB 1.402 33.861 32.500 -0.067 0.000 1.090 178 K HN 0.643 nan 8.250 nan 0.000 0.450 179 L N 5.441 126.603 121.223 -0.102 0.000 2.360 179 L HA 0.248 4.588 4.340 0.001 0.000 0.265 179 L C -0.875 176.021 176.870 0.045 0.000 1.066 179 L CA -0.441 54.349 54.840 -0.084 0.000 0.929 179 L CB 1.204 43.065 42.059 -0.330 0.000 1.306 179 L HN 0.335 nan 8.230 nan 0.000 0.434 180 V N 2.201 122.192 119.914 0.128 0.000 2.530 180 V HA 0.211 4.332 4.120 0.001 0.000 0.282 180 V C 0.667 176.919 176.094 0.263 0.000 1.048 180 V CA -0.854 61.539 62.300 0.155 0.000 0.997 180 V CB 1.118 32.985 31.823 0.073 0.000 0.987 180 V HN 0.532 nan 8.190 nan 0.000 0.477 181 K N 3.939 124.467 120.400 0.214 0.000 2.339 181 K HA 0.227 4.547 4.320 0.001 0.000 0.286 181 K C -0.356 176.213 176.600 -0.052 0.000 1.050 181 K CA -0.151 56.121 56.287 -0.024 0.000 0.956 181 K CB 0.261 32.689 32.500 -0.121 0.000 0.990 181 K HN 0.725 nan 8.250 nan 0.000 0.475 182 N N 3.088 121.736 118.700 -0.087 0.000 2.352 182 N HA 0.127 4.868 4.740 0.001 0.000 0.291 182 N C -1.678 173.774 175.510 -0.096 0.000 1.040 182 N CA -0.663 52.346 53.050 -0.067 0.000 0.864 182 N CB 1.535 40.005 38.487 -0.028 0.000 1.440 182 N HN 0.389 nan 8.380 nan 0.000 0.483 183 E N 2.833 122.967 120.200 -0.110 0.000 1.791 183 E HA 0.094 4.444 4.350 0.001 0.000 0.263 183 E C 0.614 177.072 176.600 -0.235 0.000 1.213 183 E CA -0.069 56.249 56.400 -0.136 0.000 0.991 183 E CB 0.370 29.992 29.700 -0.130 0.000 1.068 183 E HN 0.363 nan 8.360 nan 0.000 0.417 184 K N 1.150 121.419 120.400 -0.217 0.000 2.005 184 K HA 0.140 4.461 4.320 0.001 0.000 0.214 184 K C 0.173 176.252 176.600 -0.868 0.000 1.030 184 K CA 1.039 57.098 56.287 -0.380 0.000 0.955 184 K CB 0.043 32.546 32.500 0.005 0.000 0.767 184 K HN 0.243 nan 8.250 nan 0.000 0.446 185 F N 0.188 119.895 119.950 -0.406 0.000 2.601 185 F HA 0.265 4.793 4.527 0.001 0.000 0.309 185 F C -2.217 173.510 175.800 -0.121 0.000 1.089 185 F CA -2.416 55.293 58.000 -0.485 0.000 0.940 185 F CB 1.618 39.868 39.000 -1.249 0.000 1.273 185 F HN 0.025 nan 8.300 nan 0.000 0.450 186 P HA 0.232 nan 4.420 nan 0.000 0.273 186 P C -0.948 176.469 177.300 0.194 0.000 1.428 186 P CA 0.017 63.211 63.100 0.156 0.000 0.995 186 P CB 0.664 32.429 31.700 0.107 0.000 1.286 187 V N 4.573 124.630 119.914 0.238 0.000 2.347 187 V HA 0.280 4.401 4.120 0.001 0.000 0.280 187 V C 0.664 176.881 176.094 0.204 0.000 1.021 187 V CA -0.526 61.892 62.300 0.196 0.000 0.847 187 V CB 1.355 33.135 31.823 -0.072 0.000 0.990 187 V HN 0.328 nan 8.190 nan 0.000 0.444 188 K N 3.974 124.496 120.400 0.203 0.000 2.109 188 K HA 0.287 4.607 4.320 0.001 0.000 0.243 188 K C 0.280 177.016 176.600 0.225 0.000 1.006 188 K CA -0.240 56.150 56.287 0.172 0.000 0.917 188 K CB 0.499 33.080 32.500 0.135 0.000 1.081 188 K HN 0.900 nan 8.250 nan 0.000 0.468 189 D N 2.984 123.501 120.400 0.194 0.000 3.060 189 D HA -0.207 4.433 4.640 0.001 0.000 0.209 189 D C 0.251 176.756 176.300 0.342 0.000 1.232 189 D CA 0.673 54.811 54.000 0.230 0.000 0.841 189 D CB -0.893 40.021 40.800 0.190 0.000 0.863 189 D HN 0.585 nan 8.370 nan 0.000 0.389 190 L N 0.352 121.815 121.223 0.400 0.000 2.447 190 L HA -0.202 4.138 4.340 0.001 0.000 0.225 190 L C 2.739 179.995 176.870 0.644 0.000 1.148 190 L CA 1.294 56.498 54.840 0.606 0.000 0.808 190 L CB -0.762 41.652 42.059 0.591 0.000 0.928 190 L HN 0.322 nan 8.230 nan 0.000 0.448 191 K N 1.414 122.110 120.400 0.493 0.000 2.001 191 K HA -0.237 4.084 4.320 0.001 0.000 0.214 191 K C 1.593 178.350 176.600 0.261 0.000 1.050 191 K CA 2.145 58.632 56.287 0.333 0.000 0.934 191 K CB -0.121 32.492 32.500 0.189 0.000 0.718 191 K HN 0.283 nan 8.250 nan 0.000 0.443 192 N N -0.289 118.586 118.700 0.291 0.000 2.463 192 N HA -0.068 4.672 4.740 0.001 0.000 0.181 192 N C 1.297 177.055 175.510 0.413 0.000 1.078 192 N CA 0.293 53.522 53.050 0.299 0.000 0.902 192 N CB -0.133 38.524 38.487 0.282 0.000 0.970 192 N HN 0.270 nan 8.380 nan 0.000 0.451 193 Y N 1.479 121.945 120.300 0.277 0.000 2.220 193 Y HA 0.000 4.550 4.550 -0.000 0.000 0.291 193 Y C 2.213 178.235 175.900 0.203 0.000 1.129 193 Y CA 1.451 59.612 58.100 0.102 0.000 1.161 193 Y CB -0.071 38.404 38.460 0.024 0.000 0.997 193 Y HN -0.099 nan 8.280 nan 0.000 0.522 194 K N 0.361 120.816 120.400 0.091 0.000 2.026 194 K HA -0.236 4.085 4.320 0.001 0.000 0.208 194 K C 1.950 178.406 176.600 -0.240 0.000 1.048 194 K CA 1.884 58.017 56.287 -0.255 0.000 0.929 194 K CB -0.112 32.113 32.500 -0.459 0.000 0.713 194 K HN 0.092 nan 8.250 nan 0.000 0.439 195 K N 0.141 120.484 120.400 -0.094 0.000 2.209 195 K HA -0.120 4.200 4.320 0.001 0.000 0.204 195 K C 1.670 178.270 176.600 0.000 0.000 1.048 195 K CA 1.209 57.446 56.287 -0.083 0.000 0.940 195 K CB -0.376 32.128 32.500 0.006 0.000 0.729 195 K HN 0.232 nan 8.250 nan 0.000 0.451 196 F N 0.718 120.650 119.950 -0.030 0.000 2.060 196 F HA -0.096 4.431 4.527 -0.000 0.000 0.295 196 F C 1.446 177.238 175.800 -0.013 0.000 1.120 196 F CA 1.384 59.408 58.000 0.040 0.000 1.205 196 F CB -0.367 38.755 39.000 0.203 0.000 0.986 196 F HN -0.125 nan 8.300 nan 0.000 0.470 197 L N -0.372 120.644 121.223 -0.345 0.000 2.083 197 L HA -0.211 4.129 4.340 0.001 0.000 0.209 197 L C 2.472 179.320 176.870 -0.037 0.000 1.083 197 L CA 1.820 56.485 54.840 -0.291 0.000 0.752 197 L CB -1.211 40.764 42.059 -0.139 0.000 0.899 197 L HN 0.270 nan 8.230 nan 0.000 0.433 198 T N -0.755 113.697 114.554 -0.171 0.000 3.072 198 T HA -0.076 4.274 4.350 0.001 0.000 0.266 198 T C 1.738 176.341 174.700 -0.162 0.000 1.127 198 T CA 1.014 62.958 62.100 -0.260 0.000 1.107 198 T CB 0.031 68.454 68.868 -0.741 0.000 0.910 198 T HN 0.289 nan 8.240 nan 0.000 0.513 199 K N 0.077 120.374 120.400 -0.171 0.000 2.284 199 K HA 0.217 4.537 4.320 0.001 0.000 0.198 199 K C 1.733 178.243 176.600 -0.150 0.000 1.048 199 K CA 0.249 56.453 56.287 -0.138 0.000 0.987 199 K CB 0.265 32.695 32.500 -0.117 0.000 0.800 199 K HN 0.275 nan 8.250 nan 0.000 0.486 200 I N 0.185 120.608 120.570 -0.244 0.000 2.406 200 I HA -0.112 4.058 4.170 0.001 0.000 0.249 200 I C 1.482 177.444 176.117 -0.258 0.000 1.122 200 I CA 1.410 62.530 61.300 -0.300 0.000 1.431 200 I CB -0.747 36.980 38.000 -0.456 0.000 1.087 200 I HN 0.018 nan 8.210 nan 0.000 0.424 201 F N 0.969 120.892 119.950 -0.044 0.000 2.802 201 F HA 0.061 4.589 4.527 0.002 0.000 0.300 201 F C 1.397 177.201 175.800 0.007 0.000 1.168 201 F CA -0.075 57.935 58.000 0.018 0.000 1.433 201 F CB -0.466 38.579 39.000 0.075 0.000 1.115 201 F HN 0.062 nan 8.300 nan 0.000 0.582 202 Q N 1.134 120.984 119.800 0.084 0.000 2.293 202 Q HA 0.142 4.482 4.340 0.001 0.000 0.263 202 Q C -0.154 175.857 176.000 0.019 0.000 1.002 202 Q CA 0.108 55.934 55.803 0.039 0.000 0.910 202 Q CB -0.035 28.698 28.738 -0.008 0.000 1.185 202 Q HN 0.282 nan 8.270 nan 0.000 0.401 203 N N 1.937 120.655 118.700 0.031 0.000 2.641 203 N HA -0.247 4.494 4.740 0.001 0.000 0.267 203 N C -0.285 175.234 175.510 0.015 0.000 1.087 203 N CA 1.115 54.176 53.050 0.019 0.000 0.731 203 N CB -0.569 37.919 38.487 0.002 0.000 0.886 203 N HN 0.756 nan 8.380 nan 0.000 0.547 204 R N -0.406 120.121 120.500 0.045 0.000 2.316 204 R HA 0.045 4.386 4.340 0.001 0.000 0.202 204 R C 0.976 177.290 176.300 0.022 0.000 1.029 204 R CA 0.459 56.584 56.100 0.042 0.000 1.018 204 R CB 0.082 30.463 30.300 0.136 0.000 0.888 204 R HN 0.251 nan 8.270 nan 0.000 0.471 205 R N 1.118 121.630 120.500 0.019 0.000 2.173 205 R HA 0.141 4.481 4.340 0.001 0.000 0.208 205 R C 0.329 176.627 176.300 -0.003 0.000 1.035 205 R CA 0.393 56.500 56.100 0.011 0.000 1.004 205 R CB -0.039 30.269 30.300 0.013 0.000 0.917 205 R HN 0.123 nan 8.270 nan 0.000 0.462 206 K N 1.591 121.986 120.400 -0.009 0.000 2.180 206 K HA 0.112 4.433 4.320 0.001 0.000 0.251 206 K C 0.669 177.253 176.600 -0.027 0.000 1.014 206 K CA -0.193 56.084 56.287 -0.016 0.000 0.913 206 K CB 0.891 33.382 32.500 -0.016 0.000 1.008 206 K HN -0.108 nan 8.250 nan 0.000 0.490 207 V N -0.632 119.266 119.914 -0.026 0.000 3.237 207 V HA 0.035 4.155 4.120 0.001 0.000 0.305 207 V C 1.626 177.694 176.094 -0.043 0.000 1.096 207 V CA -0.171 62.109 62.300 -0.033 0.000 1.130 207 V CB 0.001 31.808 31.823 -0.025 0.000 1.048 207 V HN 0.666 nan 8.190 nan 0.000 0.484 208 L N 1.584 122.775 121.223 -0.052 0.000 2.270 208 L HA 0.038 4.379 4.340 0.001 0.000 0.210 208 L C 2.757 179.603 176.870 -0.041 0.000 1.104 208 L CA 1.220 56.023 54.840 -0.062 0.000 0.804 208 L CB -0.333 41.678 42.059 -0.081 0.000 0.937 208 L HN 0.871 nan 8.230 nan 0.000 0.450 209 R N 0.063 120.545 120.500 -0.031 0.000 2.377 209 R HA -0.164 4.177 4.340 0.001 0.000 0.207 209 R C 1.728 178.018 176.300 -0.017 0.000 1.075 209 R CA 0.958 57.046 56.100 -0.020 0.000 1.035 209 R CB -0.348 29.941 30.300 -0.017 0.000 0.857 209 R HN 0.196 nan 8.270 nan 0.000 0.475 210 K N 0.649 121.037 120.400 -0.021 0.000 2.353 210 K HA 0.125 4.445 4.320 0.001 0.000 0.195 210 K C 0.885 177.474 176.600 -0.018 0.000 1.031 210 K CA 0.297 56.574 56.287 -0.018 0.000 1.079 210 K CB 0.491 32.980 32.500 -0.020 0.000 0.857 210 K HN 0.121 nan 8.250 nan 0.000 0.535 211 K N -0.520 119.866 120.400 -0.022 0.000 2.511 211 K HA 0.242 4.562 4.320 0.001 0.000 0.206 211 K C -0.321 176.278 176.600 -0.002 0.000 1.333 211 K CA -0.010 56.264 56.287 -0.021 0.000 0.957 211 K CB 1.291 33.764 32.500 -0.045 0.000 1.172 211 K HN -0.063 nan 8.250 nan 0.000 0.547 212 I N 2.896 123.466 120.570 0.000 0.000 2.498 212 I HA 0.302 4.472 4.170 0.001 0.000 0.290 212 I C -2.667 173.456 176.117 0.009 0.000 1.032 212 I CA -3.168 58.145 61.300 0.021 0.000 1.073 212 I CB 1.287 39.309 38.000 0.037 0.000 1.251 212 I HN -0.201 nan 8.210 nan 0.000 0.426 213 P HA -0.055 nan 4.420 nan 0.000 0.263 213 P C 0.856 178.156 177.300 0.000 0.000 1.168 213 P CA 0.359 63.462 63.100 0.005 0.000 0.759 213 P CB 0.473 32.177 31.700 0.007 0.000 0.782 214 E N 2.337 122.534 120.200 -0.004 0.000 2.085 214 E HA -0.290 4.060 4.350 0.001 0.000 0.194 214 E C 1.425 178.021 176.600 -0.007 0.000 0.994 214 E CA 1.275 57.671 56.400 -0.007 0.000 0.801 214 E CB -0.411 29.284 29.700 -0.008 0.000 0.743 214 E HN 0.397 nan 8.360 nan 0.000 0.453 215 E N 0.943 121.141 120.200 -0.005 0.000 2.158 215 E HA -0.041 4.310 4.350 0.001 0.000 0.191 215 E C 2.021 178.619 176.600 -0.004 0.000 0.982 215 E CA 0.402 56.799 56.400 -0.005 0.000 0.823 215 E CB -0.134 29.563 29.700 -0.004 0.000 0.766 215 E HN 0.350 nan 8.360 nan 0.000 0.468 216 L N -0.096 121.126 121.223 -0.002 0.000 2.201 216 L HA -0.070 4.270 4.340 0.001 0.000 0.212 216 L C 1.858 178.728 176.870 0.000 0.000 1.105 216 L CA 0.796 55.636 54.840 0.001 0.000 0.775 216 L CB 0.023 42.086 42.059 0.007 0.000 0.913 216 L HN 0.241 nan 8.230 nan 0.000 0.440 217 L N -0.749 120.473 121.223 -0.002 0.000 2.131 217 L HA -0.158 4.183 4.340 0.001 0.000 0.206 217 L C 2.443 179.306 176.870 -0.013 0.000 1.087 217 L CA 0.851 55.686 54.840 -0.008 0.000 0.767 217 L CB -0.385 41.665 42.059 -0.016 0.000 0.917 217 L HN 0.173 nan 8.230 nan 0.000 0.441 218 K N 0.233 120.627 120.400 -0.011 0.000 2.360 218 K HA -0.230 4.091 4.320 0.001 0.000 0.201 218 K C 1.861 178.455 176.600 -0.010 0.000 1.046 218 K CA 0.971 57.251 56.287 -0.011 0.000 0.945 218 K CB 0.257 32.751 32.500 -0.009 0.000 0.750 218 K HN 0.129 nan 8.250 nan 0.000 0.464 219 E N 0.787 120.982 120.200 -0.009 0.000 2.006 219 E HA -0.104 4.246 4.350 0.001 0.000 0.192 219 E C 1.371 177.964 176.600 -0.011 0.000 0.993 219 E CA 1.727 58.121 56.400 -0.009 0.000 0.808 219 E CB -0.290 29.404 29.700 -0.009 0.000 0.764 219 E HN 0.284 nan 8.360 nan 0.000 0.449 220 A N -0.430 122.383 122.820 -0.011 0.000 2.264 220 A HA 0.249 4.570 4.320 0.001 0.000 0.207 220 A C 1.545 179.120 177.584 -0.014 0.000 1.196 220 A CA 1.023 53.053 52.037 -0.012 0.000 0.778 220 A CB -1.180 17.814 19.000 -0.010 0.000 0.779 220 A HN 0.597 nan 8.150 nan 0.000 0.483 221 G N -0.854 107.938 108.800 -0.013 0.000 2.221 221 G HA2 -0.235 3.725 3.960 0.001 0.000 0.265 221 G HA3 -0.235 3.725 3.960 0.001 0.000 0.265 221 G C -0.052 174.837 174.900 -0.018 0.000 1.041 221 G CA 0.427 45.519 45.100 -0.013 0.000 0.807 221 G HN 0.542 nan 8.290 nan 0.000 0.502 222 I N 0.474 121.030 120.570 -0.024 0.000 2.339 222 I HA 0.193 4.364 4.170 0.001 0.000 0.290 222 I C 0.558 176.655 176.117 -0.033 0.000 0.994 222 I CA -1.047 60.232 61.300 -0.036 0.000 1.191 222 I CB 1.296 39.265 38.000 -0.052 0.000 1.343 222 I HN 0.087 nan 8.210 nan 0.000 0.458 223 N N 9.291 127.971 118.700 -0.033 0.000 2.374 223 N HA -0.007 4.733 4.740 0.001 0.000 0.269 223 N C -1.461 174.029 175.510 -0.034 0.000 1.310 223 N CA -0.884 52.148 53.050 -0.029 0.000 0.877 223 N CB 1.150 39.621 38.487 -0.027 0.000 1.096 223 N HN 0.375 nan 8.380 nan 0.000 0.484 224 P HA -0.061 nan 4.420 nan 0.000 0.218 224 P C -0.336 176.947 177.300 -0.029 0.000 1.149 224 P CA 1.144 64.228 63.100 -0.027 0.000 0.817 224 P CB 0.266 31.955 31.700 -0.019 0.000 0.785 225 D N 0.043 120.428 120.400 -0.025 0.000 3.060 225 D HA 0.387 5.028 4.640 0.001 0.000 0.245 225 D C 0.119 176.403 176.300 -0.027 0.000 1.274 225 D CA 0.034 54.020 54.000 -0.023 0.000 0.864 225 D CB -0.370 40.420 40.800 -0.017 0.000 1.073 225 D HN 0.153 nan 8.370 nan 0.000 0.473 226 A N 0.339 123.137 122.820 -0.037 0.000 2.380 226 A HA 0.720 5.040 4.320 0.001 0.000 0.315 226 A C 0.200 177.752 177.584 -0.053 0.000 1.101 226 A CA -0.852 51.160 52.037 -0.042 0.000 0.771 226 A CB 1.412 20.382 19.000 -0.050 0.000 1.287 226 A HN 0.128 nan 8.150 nan 0.000 0.436 227 R N 0.161 120.634 120.500 -0.045 0.000 2.649 227 R HA 0.352 4.693 4.340 0.001 0.000 0.270 227 R C 1.045 177.297 176.300 -0.080 0.000 1.105 227 R CA -0.349 55.722 56.100 -0.048 0.000 1.193 227 R CB 0.536 30.824 30.300 -0.019 0.000 1.120 227 R HN 0.451 nan 8.270 nan 0.000 0.561 228 V N 0.770 120.624 119.914 -0.100 0.000 2.515 228 V HA -0.161 3.959 4.120 0.001 0.000 0.250 228 V C 0.824 176.889 176.094 -0.048 0.000 1.058 228 V CA 1.649 63.840 62.300 -0.181 0.000 1.064 228 V CB -0.536 31.082 31.823 -0.342 0.000 0.675 228 V HN 0.711 nan 8.190 nan 0.000 0.461 229 E N -0.189 120.035 120.200 0.041 0.000 2.296 229 E HA 0.064 4.414 4.350 0.001 0.000 0.196 229 E C 1.194 177.842 176.600 0.079 0.000 1.143 229 E CA -0.015 56.460 56.400 0.125 0.000 1.145 229 E CB 0.036 29.812 29.700 0.127 0.000 1.215 229 E HN 0.658 nan 8.360 nan 0.000 0.447 230 Q N -0.548 119.273 119.800 0.034 0.000 2.215 230 Q HA 0.194 4.534 4.340 0.001 0.000 0.257 230 Q C 0.071 176.067 176.000 -0.006 0.000 0.792 230 Q CA -0.175 55.636 55.803 0.014 0.000 0.958 230 Q CB 0.877 29.608 28.738 -0.013 0.000 1.158 230 Q HN 0.236 nan 8.270 nan 0.000 0.490 231 L N 1.958 123.140 121.223 -0.069 0.000 2.453 231 L HA 0.109 4.449 4.340 0.001 0.000 0.272 231 L C 0.313 177.178 176.870 -0.009 0.000 1.182 231 L CA -0.114 54.619 54.840 -0.179 0.000 0.858 231 L CB 0.667 42.348 42.059 -0.630 0.000 1.120 231 L HN 0.037 nan 8.230 nan 0.000 0.474 232 S N 2.366 118.073 115.700 0.011 0.000 2.608 232 S HA 0.166 4.636 4.470 0.001 0.000 0.261 232 S C 1.326 176.067 174.600 0.234 0.000 1.314 232 S CA -0.700 57.575 58.200 0.124 0.000 0.992 232 S CB 0.880 64.143 63.200 0.105 0.000 0.935 232 S HN 0.502 nan 8.310 nan 0.000 0.564 233 L N 0.742 122.144 121.223 0.299 0.000 2.083 233 L HA -0.134 4.207 4.340 0.001 0.000 0.209 233 L C 2.647 179.745 176.870 0.381 0.000 1.083 233 L CA 1.363 56.412 54.840 0.348 0.000 0.752 233 L CB -0.414 41.819 42.059 0.291 0.000 0.899 233 L HN 0.681 nan 8.230 nan 0.000 0.433 234 E N 0.474 120.929 120.200 0.424 0.000 2.085 234 E HA -0.249 4.101 4.350 0.001 0.000 0.194 234 E C 1.718 178.479 176.600 0.269 0.000 0.994 234 E CA 1.614 58.283 56.400 0.447 0.000 0.801 234 E CB -0.110 29.739 29.700 0.249 0.000 0.743 234 E HN 0.371 nan 8.360 nan 0.000 0.453 235 D N -0.583 119.887 120.400 0.116 0.000 2.104 235 D HA -0.185 4.455 4.640 0.001 0.000 0.194 235 D C 1.811 178.108 176.300 -0.005 0.000 0.994 235 D CA 1.136 55.121 54.000 -0.026 0.000 0.830 235 D CB -0.404 40.279 40.800 -0.195 0.000 0.959 235 D HN 0.266 nan 8.370 nan 0.000 0.452 236 F N 0.332 120.342 119.950 0.101 0.000 2.126 236 F HA -0.150 4.379 4.527 0.002 0.000 0.299 236 F C 2.255 178.150 175.800 0.158 0.000 1.096 236 F CA 0.753 58.836 58.000 0.139 0.000 1.255 236 F CB -0.745 38.276 39.000 0.035 0.000 0.997 236 F HN -0.097 nan 8.300 nan 0.000 0.479 237 F N 0.407 120.558 119.950 0.336 0.000 2.051 237 F HA -0.183 4.344 4.527 -0.001 0.000 0.296 237 F C 2.460 178.304 175.800 0.073 0.000 1.122 237 F CA 1.553 59.645 58.000 0.153 0.000 1.201 237 F CB -1.176 37.778 39.000 -0.078 0.000 0.978 237 F HN -0.195 nan 8.300 nan 0.000 0.472 238 K N 0.577 121.106 120.400 0.215 0.000 2.127 238 K HA -0.220 4.100 4.320 0.001 0.000 0.208 238 K C 1.972 178.605 176.600 0.055 0.000 1.047 238 K CA 1.950 58.278 56.287 0.068 0.000 0.927 238 K CB -0.385 32.136 32.500 0.036 0.000 0.716 238 K HN 0.469 nan 8.250 nan 0.000 0.450 239 L N -2.222 119.062 121.223 0.101 0.000 2.515 239 L HA 0.094 4.434 4.340 0.001 0.000 0.223 239 L C 2.219 179.100 176.870 0.019 0.000 1.079 239 L CA 0.254 55.143 54.840 0.082 0.000 0.857 239 L CB -0.549 41.585 42.059 0.125 0.000 1.050 239 L HN 0.005 nan 8.230 nan 0.000 0.476 240 Y N 2.098 122.283 120.300 -0.191 0.000 2.181 240 Y HA -0.170 4.381 4.550 0.002 0.000 0.288 240 Y C 2.720 178.431 175.900 -0.316 0.000 1.146 240 Y CA 1.599 59.296 58.100 -0.671 0.000 1.164 240 Y CB -0.209 37.875 38.460 -0.625 0.000 0.982 240 Y HN 0.126 nan 8.280 nan 0.000 0.515 241 R N 1.292 121.594 120.500 -0.329 0.000 2.094 241 R HA -0.135 4.206 4.340 0.001 0.000 0.239 241 R C 1.162 177.278 176.300 -0.307 0.000 1.137 241 R CA 1.913 57.802 56.100 -0.351 0.000 0.943 241 R CB -1.804 28.419 30.300 -0.128 0.000 0.850 241 R HN 0.553 nan 8.270 nan 0.000 0.433 242 L N -1.330 119.782 121.223 -0.186 0.000 2.701 242 L HA 0.513 4.854 4.340 0.001 0.000 0.237 242 L C 0.510 177.324 176.870 -0.092 0.000 1.204 242 L CA -0.083 54.683 54.840 -0.123 0.000 1.109 242 L CB 0.669 42.686 42.059 -0.071 0.000 1.409 242 L HN -0.013 nan 8.230 nan 0.000 0.428 243 I N -0.708 119.787 120.570 -0.124 0.000 5.492 243 I HA 0.228 4.398 4.170 0.001 0.000 0.361 243 I C -0.200 175.899 176.117 -0.029 0.000 1.039 243 I CA 0.412 61.691 61.300 -0.034 0.000 1.680 243 I CB 0.835 38.873 38.000 0.064 0.000 2.252 243 I HN 0.447 nan 8.210 nan 0.000 0.758 244 E N 1.511 121.622 120.200 -0.149 0.000 2.166 244 E HA 0.353 4.703 4.350 0.001 0.000 0.275 244 E C -0.991 175.527 176.600 -0.137 0.000 0.941 244 E CA -0.456 55.895 56.400 -0.082 0.000 0.784 244 E CB 1.108 30.787 29.700 -0.035 0.000 1.115 244 E HN 0.155 nan 8.360 nan 0.000 0.399 245 D N 2.143 122.526 120.400 -0.027 0.000 2.348 245 D HA 0.226 4.866 4.640 0.001 0.000 0.253 245 D C -0.784 175.521 176.300 0.008 0.000 1.161 245 D CA 0.347 54.334 54.000 -0.021 0.000 0.876 245 D CB 0.766 41.572 40.800 0.010 0.000 1.160 245 D HN 0.255 nan 8.370 nan 0.000 0.459 246 S N 0.000 115.693 115.700 -0.011 0.000 2.498 246 S HA 0.000 4.470 4.470 0.001 0.000 0.327 246 S CA 0.000 58.227 58.200 0.045 0.000 1.107 246 S CB 0.000 63.220 63.200 0.034 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517