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 3k00_1_A DATA FIRST_RESID 17 DATA SEQUENCE ELSGTVTFWD TSNEAEKATY QALAEGFEKE HPKVDVKYVN VPFGEANAKF DATA SEQUENCE KNAAGGNSGA PDVMRTEVAW VADFASIGYL APLDGTPALD DGSDHLPQAA DATA SEQUENCE ASTRYEGKTY AVPQVIDTLA LFYNKELLTK AGVEVPGSVA ELKTAAAEIT DATA SEQUENCE EKTGATGLYL RGDDPYWFLP YLYGEGGDLV DEKNKTVTVD DEAGVRAYRV DATA SEQUENCE IKDLVDSKAA ITDASDGWNN MQNAFKSGKV AMMVNGPWAI EDVKAGARFK DATA SEQUENCE DAGNLGVAPV PAGSAGQGSP QGGWNLSVYA GSKNLDASYA FVKYMSSAKV DATA SEQUENCE QQQTTEKLSL LPTRTSVYEV PSVADNEMVK FFKPAVDKAV ERPWIAEGNA DATA SEQUENCE LFEPIRLQMA NVLSGETSPD EAAANTGDAY RKLLKDYK 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 17 E HA 0.000 nan 4.350 nan 0.000 0.291 17 E C 0.000 176.630 176.600 0.051 0.000 1.382 17 E CA 0.000 56.432 56.400 0.053 0.000 0.976 17 E CB 0.000 29.721 29.700 0.035 0.000 0.812 18 L N 2.505 123.765 121.223 0.062 0.000 2.341 18 L HA 0.840 5.170 4.340 -0.015 0.000 0.278 18 L C -0.415 176.479 176.870 0.041 0.000 1.005 18 L CA -0.654 54.203 54.840 0.030 0.000 0.818 18 L CB 1.686 43.710 42.059 -0.057 0.000 1.259 18 L HN 0.666 nan 8.230 nan 0.000 0.418 19 S N 1.203 116.921 115.700 0.031 0.000 2.625 19 S HA 0.985 5.446 4.470 -0.015 0.000 0.271 19 S C -0.338 174.277 174.600 0.026 0.000 1.161 19 S CA -0.127 58.092 58.200 0.032 0.000 0.820 19 S CB 2.188 65.402 63.200 0.023 0.000 1.137 19 S HN 1.272 nan 8.310 nan 0.000 0.470 20 G N 0.258 109.073 108.800 0.025 0.000 2.526 20 G HA2 0.156 4.106 3.960 -0.015 0.000 0.250 20 G HA3 0.156 4.106 3.960 -0.015 0.000 0.250 20 G C -0.583 174.326 174.900 0.015 0.000 1.289 20 G CA -0.375 44.733 45.100 0.013 0.000 0.947 20 G HN 1.338 nan 8.290 nan 0.000 0.517 21 T N 0.142 114.694 114.554 -0.003 0.000 2.845 21 T HA 0.557 4.897 4.350 -0.015 0.000 0.288 21 T C 0.040 174.711 174.700 -0.049 0.000 0.980 21 T CA -0.151 61.942 62.100 -0.012 0.000 1.071 21 T CB 1.676 70.537 68.868 -0.012 0.000 0.941 21 T HN 1.098 nan 8.240 nan 0.000 0.487 22 V N 3.969 123.834 119.914 -0.081 0.000 2.349 22 V HA 0.291 4.402 4.120 -0.015 0.000 0.284 22 V C 0.277 176.256 176.094 -0.191 0.000 1.014 22 V CA -0.804 61.378 62.300 -0.196 0.000 0.826 22 V CB 1.470 33.075 31.823 -0.365 0.000 1.009 22 V HN 0.967 nan 8.190 nan 0.000 0.431 23 T N 6.208 120.684 114.554 -0.130 0.000 2.749 23 T HA 0.441 4.782 4.350 -0.015 0.000 0.295 23 T C -0.639 174.036 174.700 -0.042 0.000 0.936 23 T CA 0.102 62.167 62.100 -0.057 0.000 1.060 23 T CB 0.324 69.161 68.868 -0.051 0.000 0.904 23 T HN 0.413 nan 8.240 nan 0.000 0.500 24 F N 4.145 124.011 119.950 -0.140 0.000 2.427 24 F HA 0.551 5.061 4.527 -0.029 0.000 0.348 24 F C -1.761 174.090 175.800 0.085 0.000 1.125 24 F CA -2.248 55.697 58.000 -0.091 0.000 0.989 24 F CB 0.728 39.667 39.000 -0.103 0.000 1.165 24 F HN 0.488 nan 8.300 nan 0.000 0.442 25 W N 5.954 126.976 121.300 -0.464 0.000 2.332 25 W HA 0.289 4.937 4.660 -0.019 0.000 0.306 25 W C -0.367 175.579 176.519 -0.954 0.000 1.149 25 W CA -0.963 56.012 57.345 -0.617 0.000 1.271 25 W CB 0.817 30.111 29.460 -0.275 0.000 1.243 25 W HN 0.441 nan 8.180 nan 0.000 0.459 26 D N 1.292 121.131 120.400 -0.936 0.000 2.217 26 D HA 0.257 4.887 4.640 -0.015 0.000 0.243 26 D C 0.976 176.998 176.300 -0.463 0.000 1.054 26 D CA -0.300 53.205 54.000 -0.824 0.000 0.838 26 D CB 1.479 41.825 40.800 -0.756 0.000 1.162 26 D HN 0.283 nan 8.370 nan 0.000 0.472 27 T N -0.404 113.886 114.554 -0.439 0.000 3.086 27 T HA 0.139 4.480 4.350 -0.015 0.000 0.250 27 T C 0.864 175.315 174.700 -0.415 0.000 1.074 27 T CA -0.107 61.775 62.100 -0.363 0.000 0.988 27 T CB -0.427 68.218 68.868 -0.372 0.000 0.988 27 T HN 0.324 nan 8.240 nan 0.000 0.530 28 S N 2.901 118.354 115.700 -0.410 0.000 2.576 28 S HA 0.211 4.672 4.470 -0.015 0.000 0.272 28 S C 0.396 174.913 174.600 -0.139 0.000 1.352 28 S CA -0.699 57.334 58.200 -0.279 0.000 1.021 28 S CB 0.135 63.319 63.200 -0.027 0.000 0.887 28 S HN 0.697 nan 8.310 nan 0.000 0.542 29 N N 0.562 119.193 118.700 -0.116 0.000 2.366 29 N HA 0.149 4.880 4.740 -0.015 0.000 0.277 29 N C 0.852 176.372 175.510 0.017 0.000 1.275 29 N CA -0.550 52.446 53.050 -0.089 0.000 0.964 29 N CB -0.059 38.333 38.487 -0.159 0.000 1.167 29 N HN 0.740 nan 8.380 nan 0.000 0.568 30 E N -0.764 119.465 120.200 0.049 0.000 2.160 30 E HA -0.176 4.165 4.350 -0.015 0.000 0.195 30 E C 1.415 178.063 176.600 0.079 0.000 0.991 30 E CA 1.375 57.820 56.400 0.074 0.000 0.810 30 E CB -0.390 29.367 29.700 0.096 0.000 0.742 30 E HN 0.698 nan 8.360 nan 0.000 0.466 31 A N 0.400 123.279 122.820 0.098 0.000 2.067 31 A HA -0.068 4.243 4.320 -0.015 0.000 0.217 31 A C 1.811 179.431 177.584 0.060 0.000 1.156 31 A CA 0.884 52.971 52.037 0.083 0.000 0.683 31 A CB -0.070 18.992 19.000 0.104 0.000 0.808 31 A HN 0.213 nan 8.150 nan 0.000 0.455 32 E N -0.096 120.149 120.200 0.075 0.000 2.307 32 E HA -0.074 4.267 4.350 -0.015 0.000 0.195 32 E C 1.854 178.519 176.600 0.108 0.000 0.975 32 E CA 0.753 57.200 56.400 0.078 0.000 0.878 32 E CB 0.017 29.807 29.700 0.150 0.000 0.845 32 E HN 0.793 nan 8.360 nan 0.000 0.488 33 K N 1.017 121.489 120.400 0.119 0.000 2.148 33 K HA 0.037 4.348 4.320 -0.015 0.000 0.204 33 K C 2.118 178.738 176.600 0.033 0.000 1.050 33 K CA 1.189 57.568 56.287 0.152 0.000 0.942 33 K CB -0.096 32.497 32.500 0.155 0.000 0.724 33 K HN -0.002 nan 8.250 nan 0.000 0.446 34 A N 1.694 124.514 122.820 -0.001 0.000 1.902 34 A HA -0.111 4.199 4.320 -0.015 0.000 0.217 34 A C 2.254 179.801 177.584 -0.062 0.000 1.181 34 A CA 2.009 54.017 52.037 -0.048 0.000 0.623 34 A CB -1.152 17.833 19.000 -0.024 0.000 0.818 34 A HN 0.422 nan 8.150 nan 0.000 0.443 35 T N -1.222 113.296 114.554 -0.061 0.000 2.684 35 T HA -0.165 4.175 4.350 -0.015 0.000 0.267 35 T C 1.775 176.421 174.700 -0.090 0.000 1.036 35 T CA 1.878 63.909 62.100 -0.115 0.000 1.148 35 T CB -0.441 68.302 68.868 -0.209 0.000 0.863 35 T HN 0.506 nan 8.240 nan 0.000 0.436 36 Y N 1.353 121.658 120.300 0.008 0.000 2.242 36 Y HA -0.082 4.447 4.550 -0.034 0.000 0.291 36 Y C 2.755 178.681 175.900 0.042 0.000 1.137 36 Y CA 0.828 58.987 58.100 0.098 0.000 1.181 36 Y CB -0.610 37.976 38.460 0.210 0.000 0.989 36 Y HN 0.268 nan 8.280 nan 0.000 0.527 37 Q N -0.129 119.556 119.800 -0.193 0.000 2.084 37 Q HA -0.201 4.129 4.340 -0.015 0.000 0.202 37 Q C 2.360 178.309 176.000 -0.085 0.000 0.978 37 Q CA 1.774 57.237 55.803 -0.566 0.000 0.844 37 Q CB -0.270 27.929 28.738 -0.897 0.000 0.898 37 Q HN 0.427 nan 8.270 nan 0.000 0.426 38 A N 0.619 123.419 122.820 -0.033 0.000 1.902 38 A HA -0.150 4.161 4.320 -0.015 0.000 0.217 38 A C 2.060 179.718 177.584 0.124 0.000 1.181 38 A CA 1.274 53.333 52.037 0.037 0.000 0.623 38 A CB -0.737 18.269 19.000 0.010 0.000 0.818 38 A HN 0.463 nan 8.150 nan 0.000 0.443 39 L N -0.742 120.566 121.223 0.141 0.000 2.012 39 L HA -0.227 4.103 4.340 -0.015 0.000 0.210 39 L C 3.139 180.233 176.870 0.374 0.000 1.073 39 L CA 1.207 56.171 54.840 0.207 0.000 0.748 39 L CB -0.615 41.518 42.059 0.123 0.000 0.891 39 L HN 0.443 nan 8.230 nan 0.000 0.431 40 A N -0.065 123.001 122.820 0.410 0.000 1.883 40 A HA -0.234 4.076 4.320 -0.015 0.000 0.217 40 A C 2.138 180.054 177.584 0.554 0.000 1.186 40 A CA 1.827 54.215 52.037 0.585 0.000 0.624 40 A CB -0.497 18.973 19.000 0.784 0.000 0.822 40 A HN 0.485 nan 8.150 nan 0.000 0.444 41 E N -0.747 119.674 120.200 0.368 0.000 2.274 41 E HA -0.052 4.289 4.350 -0.015 0.000 0.194 41 E C 1.936 178.671 176.600 0.224 0.000 0.996 41 E CA 0.427 56.992 56.400 0.275 0.000 0.840 41 E CB -0.293 29.514 29.700 0.178 0.000 0.772 41 E HN 0.632 nan 8.360 nan 0.000 0.491 42 G N 0.825 109.770 108.800 0.242 0.000 2.498 42 G HA2 -0.261 3.690 3.960 -0.015 0.000 0.219 42 G HA3 -0.261 3.690 3.960 -0.015 0.000 0.219 42 G C 1.225 176.119 174.900 -0.011 0.000 1.119 42 G CA 0.013 45.214 45.100 0.168 0.000 0.766 42 G HN 0.233 nan 8.290 nan 0.000 0.552 43 F N 1.679 121.473 119.950 -0.260 0.000 2.250 43 F HA -0.050 4.463 4.527 -0.022 0.000 0.301 43 F C 2.439 178.153 175.800 -0.143 0.000 1.077 43 F CA 1.569 59.247 58.000 -0.536 0.000 1.348 43 F CB 0.010 38.898 39.000 -0.187 0.000 1.040 43 F HN 0.308 nan 8.300 nan 0.000 0.509 44 E N -0.115 120.064 120.200 -0.036 0.000 2.268 44 E HA -0.187 4.154 4.350 -0.015 0.000 0.195 44 E C 2.038 178.553 176.600 -0.141 0.000 0.995 44 E CA 0.822 57.178 56.400 -0.074 0.000 0.836 44 E CB -0.093 29.630 29.700 0.039 0.000 0.763 44 E HN 0.469 nan 8.360 nan 0.000 0.491 45 K N 1.106 121.424 120.400 -0.138 0.000 2.020 45 K HA -0.194 4.117 4.320 -0.015 0.000 0.212 45 K C 2.122 178.590 176.600 -0.220 0.000 1.050 45 K CA 1.665 57.872 56.287 -0.134 0.000 0.929 45 K CB -0.104 32.344 32.500 -0.088 0.000 0.714 45 K HN 0.225 nan 8.250 nan 0.000 0.443 46 E N 0.397 120.385 120.200 -0.354 0.000 2.385 46 E HA -0.085 4.256 4.350 -0.015 0.000 0.194 46 E C -0.102 175.996 176.600 -0.837 0.000 1.013 46 E CA 0.852 56.934 56.400 -0.530 0.000 0.866 46 E CB 0.051 29.428 29.700 -0.539 0.000 0.832 46 E HN 0.473 nan 8.360 nan 0.000 0.500 47 H N 1.326 120.133 119.070 -0.439 0.000 2.380 47 H HA 0.218 4.764 4.556 -0.018 0.000 0.231 47 H C -1.989 173.196 175.328 -0.239 0.000 1.415 47 H CA -1.614 54.205 56.048 -0.382 0.000 1.433 47 H CB 1.394 30.782 29.762 -0.624 0.000 1.544 47 H HN 0.027 nan 8.280 nan 0.000 0.503 48 P HA -0.137 nan 4.420 nan 0.000 0.230 48 P C 0.846 178.140 177.300 -0.010 0.000 1.158 48 P CA 0.763 63.834 63.100 -0.049 0.000 0.769 48 P CB 0.535 32.203 31.700 -0.053 0.000 0.807 49 K N -0.352 120.050 120.400 0.004 0.000 2.444 49 K HA 0.148 4.459 4.320 -0.015 0.000 0.193 49 K C 0.596 177.218 176.600 0.037 0.000 1.024 49 K CA -0.097 56.202 56.287 0.019 0.000 1.077 49 K CB -0.037 32.475 32.500 0.020 0.000 0.833 49 K HN 0.127 nan 8.250 nan 0.000 0.517 50 V N 2.410 122.356 119.914 0.053 0.000 2.465 50 V HA 0.080 4.191 4.120 -0.015 0.000 0.279 50 V C -0.257 175.895 176.094 0.097 0.000 1.045 50 V CA -0.968 61.389 62.300 0.095 0.000 0.938 50 V CB 1.528 33.466 31.823 0.193 0.000 0.986 50 V HN 0.052 nan 8.190 nan 0.000 0.467 51 D N 4.111 124.559 120.400 0.080 0.000 2.412 51 D HA 0.305 4.936 4.640 -0.015 0.000 0.224 51 D C -0.487 175.860 176.300 0.077 0.000 1.093 51 D CA -0.188 53.858 54.000 0.076 0.000 0.850 51 D CB 1.511 42.341 40.800 0.051 0.000 1.046 51 D HN 0.242 nan 8.370 nan 0.000 0.507 52 V N 5.519 125.503 119.914 0.117 0.000 2.408 52 V HA 0.186 4.297 4.120 -0.015 0.000 0.267 52 V C 0.562 176.731 176.094 0.124 0.000 1.047 52 V CA -0.310 62.049 62.300 0.098 0.000 0.937 52 V CB 0.740 32.687 31.823 0.207 0.000 0.999 52 V HN 0.383 nan 8.190 nan 0.000 0.472 53 K N 5.364 125.818 120.400 0.090 0.000 2.347 53 K HA 0.310 4.620 4.320 -0.015 0.000 0.262 53 K C -0.811 175.901 176.600 0.188 0.000 1.052 53 K CA -0.572 55.793 56.287 0.129 0.000 0.946 53 K CB 1.110 33.658 32.500 0.080 0.000 1.220 53 K HN 0.674 nan 8.250 nan 0.000 0.450 54 Y N 2.850 123.237 120.300 0.144 0.000 2.377 54 Y HA 0.202 4.786 4.550 0.056 0.000 0.330 54 Y C -0.587 175.359 175.900 0.078 0.000 1.108 54 Y CA -0.253 57.949 58.100 0.171 0.000 1.308 54 Y CB 0.732 39.313 38.460 0.202 0.000 1.216 54 Y HN 0.179 nan 8.280 nan 0.000 0.518 55 V N 7.097 126.608 119.914 -0.671 0.000 2.638 55 V HA 0.224 4.334 4.120 -0.015 0.000 0.306 55 V C -0.649 174.910 176.094 -0.891 0.000 1.052 55 V CA -1.336 60.627 62.300 -0.562 0.000 0.885 55 V CB 1.757 33.373 31.823 -0.346 0.000 0.999 55 V HN 0.840 nan 8.190 nan 0.000 0.424 56 N N 3.202 121.568 118.700 -0.557 0.000 2.422 56 N HA 0.483 5.214 4.740 -0.015 0.000 0.266 56 N C -1.298 173.996 175.510 -0.360 0.000 1.007 56 N CA -0.107 52.712 53.050 -0.385 0.000 0.941 56 N CB 1.855 40.310 38.487 -0.053 0.000 1.115 56 N HN 0.449 nan 8.380 nan 0.000 0.492 57 V N 5.323 125.016 119.914 -0.368 0.000 2.409 57 V HA 0.364 4.475 4.120 -0.015 0.000 0.291 57 V C -2.146 173.837 176.094 -0.184 0.000 1.020 57 V CA -1.859 60.230 62.300 -0.351 0.000 0.848 57 V CB 1.625 33.173 31.823 -0.458 0.000 0.990 57 V HN 0.635 nan 8.190 nan 0.000 0.430 58 P HA -0.017 nan 4.420 nan 0.000 0.262 58 P C 0.631 177.945 177.300 0.023 0.000 1.182 58 P CA 0.159 63.226 63.100 -0.054 0.000 0.761 58 P CB 0.310 31.976 31.700 -0.057 0.000 0.795 59 F N 4.538 124.451 119.950 -0.062 0.000 2.063 59 F HA -0.233 4.282 4.527 -0.020 0.000 0.298 59 F C 2.119 178.014 175.800 0.159 0.000 1.109 59 F CA 2.645 60.681 58.000 0.060 0.000 1.212 59 F CB -1.067 37.905 39.000 -0.048 0.000 0.973 59 F HN 0.379 nan 8.300 nan 0.000 0.480 60 G N -0.880 107.843 108.800 -0.129 0.000 2.470 60 G HA2 -0.196 3.755 3.960 -0.015 0.000 0.220 60 G HA3 -0.196 3.755 3.960 -0.015 0.000 0.220 60 G C 1.435 176.227 174.900 -0.181 0.000 1.121 60 G CA 0.851 45.819 45.100 -0.220 0.000 0.766 60 G HN 0.533 nan 8.290 nan 0.000 0.553 61 E N -0.075 120.048 120.200 -0.128 0.000 2.415 61 E HA 0.271 4.612 4.350 -0.015 0.000 0.197 61 E C 2.711 179.232 176.600 -0.132 0.000 1.007 61 E CA 0.292 56.619 56.400 -0.122 0.000 0.890 61 E CB 0.198 29.830 29.700 -0.114 0.000 0.891 61 E HN 0.361 nan 8.360 nan 0.000 0.496 62 A N 2.039 124.795 122.820 -0.106 0.000 1.898 62 A HA -0.211 4.100 4.320 -0.015 0.000 0.216 62 A C 2.057 179.569 177.584 -0.120 0.000 1.181 62 A CA 1.339 53.362 52.037 -0.023 0.000 0.620 62 A CB -0.508 18.630 19.000 0.230 0.000 0.819 62 A HN 0.167 nan 8.150 nan 0.000 0.442 63 N N 0.682 119.070 118.700 -0.520 0.000 2.058 63 N HA -0.168 4.562 4.740 -0.015 0.000 0.191 63 N C 1.939 177.379 175.510 -0.117 0.000 1.037 63 N CA 1.892 54.589 53.050 -0.589 0.000 0.848 63 N CB -0.343 37.501 38.487 -1.072 0.000 1.021 63 N HN 0.348 nan 8.380 nan 0.000 0.422 64 A N 1.202 123.939 122.820 -0.138 0.000 1.902 64 A HA -0.153 4.157 4.320 -0.015 0.000 0.217 64 A C 2.258 179.820 177.584 -0.037 0.000 1.181 64 A CA 1.558 53.556 52.037 -0.065 0.000 0.623 64 A CB -0.592 18.361 19.000 -0.078 0.000 0.818 64 A HN 0.442 nan 8.150 nan 0.000 0.443 65 K N -1.677 118.710 120.400 -0.021 0.000 2.057 65 K HA -0.150 4.161 4.320 -0.015 0.000 0.207 65 K C 1.798 178.495 176.600 0.162 0.000 1.049 65 K CA 1.597 57.901 56.287 0.028 0.000 0.931 65 K CB -0.299 32.161 32.500 -0.065 0.000 0.714 65 K HN 0.425 nan 8.250 nan 0.000 0.440 66 F N 1.889 121.858 119.950 0.031 0.000 2.113 66 F HA -0.124 4.392 4.527 -0.018 0.000 0.297 66 F C 1.837 177.375 175.800 -0.437 0.000 1.103 66 F CA 1.557 59.425 58.000 -0.219 0.000 1.248 66 F CB 0.037 38.774 39.000 -0.438 0.000 0.999 66 F HN -0.092 nan 8.300 nan 0.000 0.475 67 K N 0.116 120.352 120.400 -0.274 0.000 2.057 67 K HA -0.235 4.076 4.320 -0.015 0.000 0.207 67 K C 2.132 178.533 176.600 -0.331 0.000 1.049 67 K CA 1.439 57.576 56.287 -0.249 0.000 0.931 67 K CB -0.599 31.967 32.500 0.109 0.000 0.714 67 K HN 0.400 nan 8.250 nan 0.000 0.440 68 N N 0.953 119.522 118.700 -0.219 0.000 2.084 68 N HA -0.178 4.553 4.740 -0.015 0.000 0.190 68 N C 1.791 177.130 175.510 -0.285 0.000 1.030 68 N CA 1.447 54.386 53.050 -0.185 0.000 0.849 68 N CB 0.021 38.444 38.487 -0.107 0.000 1.012 68 N HN 0.155 nan 8.380 nan 0.000 0.423 69 A N 0.860 123.457 122.820 -0.372 0.000 1.873 69 A HA 0.103 4.413 4.320 -0.015 0.000 0.215 69 A C 2.383 179.532 177.584 -0.725 0.000 1.186 69 A CA 1.686 53.444 52.037 -0.465 0.000 0.616 69 A CB -0.886 17.849 19.000 -0.441 0.000 0.823 69 A HN 0.482 nan 8.150 nan 0.000 0.442 70 A N -0.662 121.473 122.820 -1.142 0.000 1.969 70 A HA 0.188 4.499 4.320 -0.015 0.000 0.218 70 A C 2.285 179.348 177.584 -0.868 0.000 1.169 70 A CA 1.724 52.965 52.037 -1.327 0.000 0.635 70 A CB -1.084 16.617 19.000 -2.164 0.000 0.810 70 A HN 0.699 nan 8.150 nan 0.000 0.445 71 G N -1.068 107.313 108.800 -0.698 0.000 2.511 71 G HA2 0.213 4.164 3.960 -0.015 0.000 0.217 71 G HA3 0.213 4.164 3.960 -0.015 0.000 0.217 71 G C 1.176 176.000 174.900 -0.128 0.000 1.133 71 G CA 0.986 45.964 45.100 -0.204 0.000 0.792 71 G HN 0.712 nan 8.290 nan 0.000 0.539 72 G N -0.114 108.571 108.800 -0.191 0.000 3.233 72 G HA2 0.106 4.057 3.960 -0.015 0.000 0.234 72 G HA3 0.106 4.057 3.960 -0.015 0.000 0.234 72 G C 0.600 175.427 174.900 -0.122 0.000 1.137 72 G CA 0.077 45.101 45.100 -0.126 0.000 0.763 72 G HN 0.304 nan 8.290 nan 0.000 0.549 73 N N 0.554 119.164 118.700 -0.150 0.000 2.696 73 N HA -0.223 4.508 4.740 -0.015 0.000 0.271 73 N C -0.521 174.918 175.510 -0.118 0.000 0.997 73 N CA 1.029 54.021 53.050 -0.096 0.000 0.801 73 N CB -1.141 37.346 38.487 0.001 0.000 0.913 73 N HN 0.206 nan 8.380 nan 0.000 0.557 74 S N 0.272 115.854 115.700 -0.197 0.000 2.609 74 S HA 0.536 4.997 4.470 -0.015 0.000 0.250 74 S C 0.556 175.054 174.600 -0.171 0.000 1.112 74 S CA 0.406 58.519 58.200 -0.146 0.000 1.102 74 S CB 0.143 63.278 63.200 -0.110 0.000 1.124 74 S HN 1.215 nan 8.310 nan 0.000 0.460 75 G N 2.755 111.464 108.800 -0.151 0.000 2.176 75 G HA2 -0.098 3.853 3.960 -0.015 0.000 0.252 75 G HA3 -0.098 3.853 3.960 -0.015 0.000 0.252 75 G C 0.385 175.133 174.900 -0.254 0.000 1.024 75 G CA 0.170 45.199 45.100 -0.117 0.000 0.755 75 G HN 1.425 nan 8.290 nan 0.000 0.507 76 A N 0.504 123.012 122.820 -0.520 0.000 2.407 76 A HA 0.742 5.052 4.320 -0.015 0.000 0.248 76 A C -0.795 176.262 177.584 -0.878 0.000 1.082 76 A CA -0.599 50.853 52.037 -0.975 0.000 0.785 76 A CB 0.550 18.563 19.000 -1.644 0.000 1.020 76 A HN 0.324 nan 8.150 nan 0.000 0.489 77 P HA 0.171 nan 4.420 nan 0.000 0.274 77 P C -0.321 176.760 177.300 -0.365 0.000 1.246 77 P CA -0.294 62.270 63.100 -0.894 0.000 0.795 77 P CB 0.820 31.715 31.700 -1.342 0.000 1.006 78 D N -0.444 119.839 120.400 -0.194 0.000 2.137 78 D HA 0.013 4.644 4.640 -0.015 0.000 0.202 78 D C 0.336 176.638 176.300 0.004 0.000 0.970 78 D CA 1.381 55.349 54.000 -0.053 0.000 0.837 78 D CB 0.252 40.989 40.800 -0.104 0.000 0.981 78 D HN 0.096 nan 8.370 nan 0.000 0.475 79 V N 1.486 121.400 119.914 0.001 0.000 2.588 79 V HA 0.328 4.439 4.120 -0.015 0.000 0.304 79 V C -0.570 175.665 176.094 0.235 0.000 1.042 79 V CA -0.749 61.641 62.300 0.150 0.000 0.877 79 V CB 2.149 34.085 31.823 0.189 0.000 0.996 79 V HN -0.031 nan 8.190 nan 0.000 0.425 80 M N 4.970 124.677 119.600 0.180 0.000 2.253 80 M HA 0.506 4.977 4.480 -0.015 0.000 0.314 80 M C -0.440 176.020 176.300 0.267 0.000 1.019 80 M CA -0.378 54.984 55.300 0.104 0.000 0.932 80 M CB 1.458 33.881 32.600 -0.295 0.000 1.606 80 M HN 0.598 nan 8.290 nan 0.000 0.430 81 R N 3.062 123.744 120.500 0.303 0.000 2.351 81 R HA 0.298 4.629 4.340 -0.015 0.000 0.318 81 R C -1.081 175.520 176.300 0.503 0.000 1.055 81 R CA 0.438 56.738 56.100 0.333 0.000 0.968 81 R CB 0.102 30.443 30.300 0.068 0.000 0.974 81 R HN 0.776 nan 8.270 nan 0.000 0.439 82 T N 4.408 119.235 114.554 0.456 0.000 2.809 82 T HA 0.098 4.438 4.350 -0.015 0.000 0.296 82 T C -0.313 174.275 174.700 -0.187 0.000 1.015 82 T CA -0.663 61.635 62.100 0.329 0.000 0.954 82 T CB 1.444 70.462 68.868 0.250 0.000 0.950 82 T HN 0.466 nan 8.240 nan 0.000 0.450 83 E N 2.413 121.957 120.200 -1.093 0.000 2.415 83 E HA -0.002 4.339 4.350 -0.015 0.000 0.262 83 E C 1.678 177.667 176.600 -1.017 0.000 1.038 83 E CA -0.026 55.166 56.400 -2.012 0.000 0.921 83 E CB 1.034 28.936 29.700 -2.997 0.000 0.950 83 E HN 0.496 nan 8.360 nan 0.000 0.438 84 V N 2.175 121.595 119.914 -0.823 0.000 2.370 84 V HA -0.279 3.831 4.120 -0.015 0.000 0.252 84 V C 1.875 177.851 176.094 -0.197 0.000 1.068 84 V CA 2.310 64.339 62.300 -0.451 0.000 1.061 84 V CB -1.113 30.511 31.823 -0.333 0.000 0.656 84 V HN 0.632 nan 8.190 nan 0.000 0.455 85 A N -1.426 121.319 122.820 -0.124 0.000 2.123 85 A HA 0.033 4.344 4.320 -0.015 0.000 0.214 85 A C 1.758 179.386 177.584 0.073 0.000 1.152 85 A CA 0.948 53.057 52.037 0.120 0.000 0.728 85 A CB -0.674 18.431 19.000 0.175 0.000 0.814 85 A HN 0.720 nan 8.150 nan 0.000 0.464 86 W N -0.178 120.904 121.300 -0.362 0.000 2.584 86 W HA 0.052 4.699 4.660 -0.021 0.000 0.264 86 W C 1.928 178.056 176.519 -0.651 0.000 1.264 86 W CA 0.245 57.169 57.345 -0.702 0.000 1.306 86 W CB -1.305 27.593 29.460 -0.937 0.000 1.110 86 W HN 0.143 nan 8.180 nan 0.000 0.606 87 V N 1.381 121.218 119.914 -0.129 0.000 2.233 87 V HA -0.317 3.794 4.120 -0.015 0.000 0.247 87 V C 2.548 178.560 176.094 -0.136 0.000 1.050 87 V CA 2.744 65.005 62.300 -0.065 0.000 1.010 87 V CB -1.649 30.147 31.823 -0.045 0.000 0.637 87 V HN 0.129 nan 8.190 nan 0.000 0.444 88 A N -0.314 122.432 122.820 -0.123 0.000 1.930 88 A HA -0.262 4.049 4.320 -0.015 0.000 0.217 88 A C 2.041 179.383 177.584 -0.403 0.000 1.175 88 A CA 1.946 53.819 52.037 -0.273 0.000 0.627 88 A CB -0.668 18.346 19.000 0.023 0.000 0.815 88 A HN 0.597 nan 8.150 nan 0.000 0.443 89 D N -0.560 119.693 120.400 -0.245 0.000 2.088 89 D HA -0.173 4.458 4.640 -0.015 0.000 0.191 89 D C 1.632 177.845 176.300 -0.144 0.000 0.992 89 D CA 1.548 55.413 54.000 -0.225 0.000 0.831 89 D CB -0.362 40.263 40.800 -0.292 0.000 0.973 89 D HN 0.303 nan 8.370 nan 0.000 0.447 90 F N 1.044 120.945 119.950 -0.081 0.000 2.134 90 F HA 0.057 4.574 4.527 -0.017 0.000 0.299 90 F C 2.579 178.263 175.800 -0.193 0.000 1.097 90 F CA 0.826 58.830 58.000 0.008 0.000 1.264 90 F CB -1.411 37.713 39.000 0.207 0.000 1.001 90 F HN 0.028 nan 8.300 nan 0.000 0.479 91 A N 0.162 122.858 122.820 -0.206 0.000 1.902 91 A HA -0.193 4.118 4.320 -0.015 0.000 0.217 91 A C 2.400 179.612 177.584 -0.620 0.000 1.181 91 A CA 2.147 53.820 52.037 -0.607 0.000 0.623 91 A CB -1.214 17.159 19.000 -1.046 0.000 0.818 91 A HN 0.417 nan 8.150 nan 0.000 0.443 92 S N 0.519 115.766 115.700 -0.755 0.000 2.419 92 S HA -0.104 4.357 4.470 -0.015 0.000 0.233 92 S C 1.532 175.989 174.600 -0.238 0.000 1.016 92 S CA 1.243 59.147 58.200 -0.493 0.000 0.974 92 S CB -0.755 62.194 63.200 -0.418 0.000 0.786 92 S HN 0.889 nan 8.310 nan 0.000 0.492 93 I N -2.943 117.433 120.570 -0.322 0.000 3.928 93 I HA 0.572 4.733 4.170 -0.015 0.000 0.335 93 I C 1.283 177.112 176.117 -0.479 0.000 1.325 93 I CA 0.100 61.151 61.300 -0.414 0.000 1.107 93 I CB -0.468 37.194 38.000 -0.563 0.000 1.014 93 I HN 0.367 nan 8.210 nan 0.000 0.400 94 G N 1.353 109.993 108.800 -0.267 0.000 2.132 94 G HA2 -0.302 3.649 3.960 -0.015 0.000 0.234 94 G HA3 -0.302 3.649 3.960 -0.015 0.000 0.234 94 G C 0.180 175.148 174.900 0.113 0.000 0.989 94 G CA 0.253 45.312 45.100 -0.068 0.000 0.676 94 G HN 0.427 nan 8.290 nan 0.000 0.522 95 Y N -0.181 120.166 120.300 0.078 0.000 2.511 95 Y HA 0.458 4.999 4.550 -0.014 0.000 0.279 95 Y C 1.633 177.690 175.900 0.261 0.000 1.157 95 Y CA -0.319 57.875 58.100 0.157 0.000 1.300 95 Y CB 0.247 38.802 38.460 0.158 0.000 1.052 95 Y HN 0.291 nan 8.280 nan 0.000 0.529 96 L N -0.090 121.343 121.223 0.350 0.000 2.341 96 L HA 0.653 4.984 4.340 -0.015 0.000 0.278 96 L C 0.199 177.308 176.870 0.398 0.000 1.005 96 L CA -1.260 53.805 54.840 0.374 0.000 0.818 96 L CB 1.552 43.832 42.059 0.369 0.000 1.259 96 L HN -0.133 nan 8.230 nan 0.000 0.418 97 A N 4.780 127.784 122.820 0.306 0.000 2.488 97 A HA 0.459 4.769 4.320 -0.015 0.000 0.249 97 A C -2.313 175.410 177.584 0.231 0.000 1.083 97 A CA -0.906 51.281 52.037 0.250 0.000 0.768 97 A CB -0.517 18.620 19.000 0.228 0.000 1.017 97 A HN 0.393 nan 8.150 nan 0.000 0.496 98 P HA 0.180 nan 4.420 nan 0.000 0.268 98 P C 0.228 177.428 177.300 -0.167 0.000 1.204 98 P CA 0.046 63.007 63.100 -0.232 0.000 0.768 98 P CB 0.511 32.099 31.700 -0.187 0.000 0.842 99 L N 0.595 121.677 121.223 -0.235 0.000 2.638 99 L HA 0.162 4.493 4.340 -0.015 0.000 0.232 99 L C 0.409 177.135 176.870 -0.241 0.000 1.099 99 L CA 0.057 54.757 54.840 -0.234 0.000 0.883 99 L CB -0.149 41.822 42.059 -0.146 0.000 1.136 99 L HN 0.288 nan 8.230 nan 0.000 0.492 100 D N 1.716 121.992 120.400 -0.207 0.000 2.493 100 D HA 0.118 4.749 4.640 -0.015 0.000 0.240 100 D C 1.193 177.403 176.300 -0.150 0.000 1.142 100 D CA 1.305 55.211 54.000 -0.157 0.000 0.872 100 D CB 1.218 41.937 40.800 -0.136 0.000 1.173 100 D HN 0.311 nan 8.370 nan 0.000 0.467 101 G N 2.251 110.976 108.800 -0.125 0.000 2.162 101 G HA2 -0.273 3.678 3.960 -0.015 0.000 0.260 101 G HA3 -0.273 3.678 3.960 -0.015 0.000 0.260 101 G C 0.575 175.388 174.900 -0.145 0.000 0.976 101 G CA 0.806 45.842 45.100 -0.108 0.000 0.655 101 G HN 0.775 nan 8.290 nan 0.000 0.533 102 T N -2.763 111.649 114.554 -0.237 0.000 2.944 102 T HA 0.697 5.038 4.350 -0.015 0.000 0.284 102 T C -1.218 173.348 174.700 -0.223 0.000 1.010 102 T CA -1.126 60.757 62.100 -0.361 0.000 1.025 102 T CB 2.491 70.806 68.868 -0.922 0.000 1.079 102 T HN -0.110 nan 8.240 nan 0.000 0.516 103 P HA 0.176 nan 4.420 nan 0.000 0.234 103 P C 1.330 178.639 177.300 0.014 0.000 1.167 103 P CA 0.381 63.477 63.100 -0.006 0.000 0.763 103 P CB -0.295 31.456 31.700 0.085 0.000 0.835 104 A N -0.428 122.364 122.820 -0.047 0.000 2.019 104 A HA -0.077 4.233 4.320 -0.015 0.000 0.219 104 A C 1.034 178.618 177.584 0.000 0.000 1.164 104 A CA 0.914 52.960 52.037 0.015 0.000 0.644 104 A CB -0.983 18.019 19.000 0.004 0.000 0.805 104 A HN 0.187 nan 8.150 nan 0.000 0.449 105 L N 0.392 121.594 121.223 -0.034 0.000 2.265 105 L HA 0.517 4.848 4.340 -0.015 0.000 0.289 105 L C -0.931 175.948 176.870 0.014 0.000 1.033 105 L CA -0.513 54.322 54.840 -0.009 0.000 0.814 105 L CB 1.136 43.172 42.059 -0.039 0.000 1.203 105 L HN 0.228 nan 8.230 nan 0.000 0.423 106 D N 2.049 122.476 120.400 0.045 0.000 2.964 106 D HA 0.195 4.826 4.640 -0.015 0.000 0.234 106 D C -0.333 175.993 176.300 0.042 0.000 1.223 106 D CA -0.311 53.713 54.000 0.040 0.000 0.889 106 D CB 1.438 42.265 40.800 0.046 0.000 1.609 106 D HN 0.511 nan 8.370 nan 0.000 0.523 107 D N 2.516 122.929 120.400 0.022 0.000 2.697 107 D HA -0.157 4.474 4.640 -0.015 0.000 0.235 107 D C 1.209 177.519 176.300 0.016 0.000 1.167 107 D CA 1.323 55.325 54.000 0.002 0.000 0.656 107 D CB -0.783 40.002 40.800 -0.026 0.000 1.025 107 D HN 0.581 nan 8.370 nan 0.000 0.419 108 G N 0.079 108.920 108.800 0.068 0.000 2.442 108 G HA2 -0.265 3.686 3.960 -0.015 0.000 0.219 108 G HA3 -0.265 3.686 3.960 -0.015 0.000 0.219 108 G C 1.609 176.597 174.900 0.147 0.000 1.141 108 G CA 1.250 46.447 45.100 0.161 0.000 0.763 108 G HN 0.718 nan 8.290 nan 0.000 0.554 109 S N 0.405 116.138 115.700 0.055 0.000 2.469 109 S HA -0.113 4.348 4.470 -0.015 0.000 0.238 109 S C 1.773 176.378 174.600 0.009 0.000 0.998 109 S CA 1.570 59.791 58.200 0.035 0.000 0.957 109 S CB -0.158 63.051 63.200 0.016 0.000 0.764 109 S HN 0.273 nan 8.310 nan 0.000 0.514 110 D N 1.440 121.808 120.400 -0.053 0.000 2.178 110 D HA -0.093 4.538 4.640 -0.015 0.000 0.201 110 D C 0.490 176.710 176.300 -0.134 0.000 0.980 110 D CA 0.707 54.632 54.000 -0.126 0.000 0.842 110 D CB -0.355 40.309 40.800 -0.226 0.000 0.948 110 D HN 0.539 nan 8.370 nan 0.000 0.472 111 H N 0.260 119.343 119.070 0.020 0.000 2.815 111 H HA 0.089 4.635 4.556 -0.016 0.000 0.350 111 H C 0.479 175.821 175.328 0.024 0.000 1.080 111 H CA -0.370 55.693 56.048 0.025 0.000 1.433 111 H CB 0.462 30.227 29.762 0.006 0.000 1.432 111 H HN 0.068 nan 8.280 nan 0.000 0.592 112 L N 5.235 126.551 121.223 0.156 0.000 2.578 112 L HA -0.097 4.234 4.340 -0.015 0.000 0.279 112 L C -1.047 175.869 176.870 0.076 0.000 1.227 112 L CA -1.095 53.800 54.840 0.091 0.000 0.900 112 L CB -0.035 42.074 42.059 0.083 0.000 1.144 112 L HN 0.445 nan 8.230 nan 0.000 0.496 113 P HA -0.259 nan 4.420 nan 0.000 0.216 113 P C 1.355 178.682 177.300 0.045 0.000 1.157 113 P CA 1.242 64.369 63.100 0.045 0.000 0.880 113 P CB -0.013 31.711 31.700 0.040 0.000 0.791 114 Q N -0.487 119.352 119.800 0.065 0.000 2.224 114 Q HA -0.073 4.258 4.340 -0.015 0.000 0.203 114 Q C 1.949 177.967 176.000 0.030 0.000 0.970 114 Q CA 1.987 57.855 55.803 0.109 0.000 0.865 114 Q CB -1.260 27.567 28.738 0.147 0.000 0.922 114 Q HN 0.155 nan 8.270 nan 0.000 0.445 115 A N 1.770 124.590 122.820 -0.000 0.000 1.873 115 A HA 0.119 4.430 4.320 -0.015 0.000 0.215 115 A C 2.483 179.963 177.584 -0.173 0.000 1.186 115 A CA 1.921 53.911 52.037 -0.078 0.000 0.616 115 A CB -0.886 18.117 19.000 0.005 0.000 0.823 115 A HN 0.531 nan 8.150 nan 0.000 0.442 116 A N -0.015 122.745 122.820 -0.100 0.000 1.933 116 A HA 0.142 4.453 4.320 -0.015 0.000 0.218 116 A C 2.489 179.969 177.584 -0.173 0.000 1.175 116 A CA 2.083 54.047 52.037 -0.122 0.000 0.628 116 A CB -1.032 17.948 19.000 -0.034 0.000 0.814 116 A HN 1.090 nan 8.150 nan 0.000 0.444 117 A N 0.489 123.210 122.820 -0.165 0.000 1.917 117 A HA -0.160 4.150 4.320 -0.015 0.000 0.219 117 A C 2.466 179.690 177.584 -0.599 0.000 1.182 117 A CA 2.472 54.388 52.037 -0.201 0.000 0.633 117 A CB -1.059 17.966 19.000 0.042 0.000 0.819 117 A HN 1.137 nan 8.150 nan 0.000 0.448 118 S N -0.430 114.645 115.700 -1.042 0.000 2.507 118 S HA -0.113 4.348 4.470 -0.015 0.000 0.235 118 S C 1.625 175.887 174.600 -0.563 0.000 0.988 118 S CA 1.697 59.076 58.200 -1.368 0.000 0.944 118 S CB -1.094 61.168 63.200 -1.563 0.000 0.762 118 S HN 0.832 nan 8.310 nan 0.000 0.526 119 T N -0.995 113.358 114.554 -0.335 0.000 3.100 119 T HA 0.277 4.618 4.350 -0.015 0.000 0.253 119 T C 0.700 175.405 174.700 0.009 0.000 1.118 119 T CA -0.457 61.560 62.100 -0.139 0.000 1.058 119 T CB -0.101 68.686 68.868 -0.135 0.000 0.953 119 T HN 0.132 nan 8.240 nan 0.000 0.515 120 R N 0.902 121.406 120.500 0.008 0.000 2.532 120 R HA 0.530 4.861 4.340 -0.015 0.000 0.295 120 R C -1.755 174.716 176.300 0.284 0.000 0.968 120 R CA -0.715 55.462 56.100 0.130 0.000 0.916 120 R CB 1.273 31.607 30.300 0.057 0.000 1.124 120 R HN 0.430 nan 8.270 nan 0.000 0.463 121 Y N 0.674 121.116 120.300 0.237 0.000 2.362 121 Y HA 0.106 4.648 4.550 -0.014 0.000 0.326 121 Y C -0.473 175.563 175.900 0.228 0.000 1.083 121 Y CA -0.578 57.644 58.100 0.205 0.000 1.073 121 Y CB 1.140 39.669 38.460 0.115 0.000 1.211 121 Y HN 0.846 nan 8.280 nan 0.000 0.433 122 E N 4.246 124.203 120.200 -0.405 0.000 2.228 122 E HA -0.247 4.094 4.350 -0.015 0.000 0.213 122 E C 0.941 177.496 176.600 -0.075 0.000 1.282 122 E CA 1.047 57.253 56.400 -0.323 0.000 0.707 122 E CB -1.285 28.108 29.700 -0.512 0.000 1.150 122 E HN 1.319 nan 8.360 nan 0.000 0.362 123 G N 0.223 109.009 108.800 -0.023 0.000 2.179 123 G HA2 -0.360 3.591 3.960 -0.015 0.000 0.257 123 G HA3 -0.360 3.591 3.960 -0.015 0.000 0.257 123 G C 0.019 174.917 174.900 -0.003 0.000 1.010 123 G CA 1.054 46.150 45.100 -0.006 0.000 0.736 123 G HN 0.311 nan 8.290 nan 0.000 0.513 124 K N -0.404 120.013 120.400 0.029 0.000 2.435 124 K HA 0.582 4.893 4.320 -0.015 0.000 0.251 124 K C -0.596 175.924 176.600 -0.133 0.000 0.954 124 K CA -0.741 55.488 56.287 -0.097 0.000 0.820 124 K CB 1.769 34.158 32.500 -0.185 0.000 1.292 124 K HN 0.046 nan 8.250 nan 0.000 0.436 125 T N 1.987 116.386 114.554 -0.259 0.000 2.744 125 T HA 0.239 4.579 4.350 -0.015 0.000 0.291 125 T C -0.222 174.288 174.700 -0.317 0.000 0.957 125 T CA -0.150 61.843 62.100 -0.179 0.000 1.002 125 T CB 0.121 68.909 68.868 -0.133 0.000 0.919 125 T HN 0.455 nan 8.240 nan 0.000 0.468 126 Y N 1.301 121.624 120.300 0.040 0.000 2.557 126 Y HA 0.608 5.148 4.550 -0.017 0.000 0.247 126 Y C 0.879 176.811 175.900 0.054 0.000 1.164 126 Y CA -0.507 57.633 58.100 0.068 0.000 1.218 126 Y CB 0.616 39.140 38.460 0.106 0.000 1.210 126 Y HN 0.835 nan 8.280 nan 0.000 0.529 127 A N -0.571 122.313 122.820 0.106 0.000 2.586 127 A HA 0.761 5.072 4.320 -0.015 0.000 0.290 127 A C -1.930 175.632 177.584 -0.036 0.000 1.086 127 A CA -0.660 51.409 52.037 0.054 0.000 0.665 127 A CB 0.801 19.826 19.000 0.042 0.000 1.279 127 A HN -0.170 nan 8.150 nan 0.000 0.423 128 V N 1.463 121.344 119.914 -0.054 0.000 2.540 128 V HA 0.528 4.639 4.120 -0.015 0.000 0.302 128 V C -2.536 173.447 176.094 -0.186 0.000 1.035 128 V CA -1.842 60.367 62.300 -0.150 0.000 0.873 128 V CB 1.761 33.533 31.823 -0.084 0.000 0.992 128 V HN 0.750 nan 8.190 nan 0.000 0.428 129 P HA 0.167 nan 4.420 nan 0.000 0.268 129 P C -0.054 177.218 177.300 -0.047 0.000 1.205 129 P CA 0.203 63.169 63.100 -0.224 0.000 0.771 129 P CB 1.039 32.559 31.700 -0.299 0.000 0.858 130 Q N 2.499 122.323 119.800 0.040 0.000 2.642 130 Q HA 0.187 4.518 4.340 -0.015 0.000 0.202 130 Q C -0.127 175.957 176.000 0.139 0.000 0.845 130 Q CA 0.397 56.261 55.803 0.101 0.000 0.873 130 Q CB 0.722 29.533 28.738 0.121 0.000 1.190 130 Q HN 0.345 nan 8.270 nan 0.000 0.642 131 V N -0.729 119.287 119.914 0.171 0.000 2.962 131 V HA 0.663 4.773 4.120 -0.015 0.000 0.313 131 V C -0.675 175.517 176.094 0.164 0.000 1.099 131 V CA -1.022 61.386 62.300 0.181 0.000 0.971 131 V CB 2.023 33.981 31.823 0.225 0.000 1.028 131 V HN 0.387 nan 8.190 nan 0.000 0.430 132 I N 2.560 123.227 120.570 0.161 0.000 2.646 132 I HA 0.844 5.005 4.170 -0.015 0.000 0.299 132 I C -1.308 174.911 176.117 0.170 0.000 1.036 132 I CA -0.117 61.270 61.300 0.146 0.000 1.074 132 I CB 2.041 40.124 38.000 0.139 0.000 1.258 132 I HN 1.178 nan 8.210 nan 0.000 0.430 133 D N 3.139 123.652 120.400 0.189 0.000 2.643 133 D HA 0.597 5.228 4.640 -0.015 0.000 0.283 133 D C -0.944 175.515 176.300 0.265 0.000 1.242 133 D CA -0.467 53.668 54.000 0.226 0.000 0.863 133 D CB 2.036 43.058 40.800 0.370 0.000 1.382 133 D HN 0.465 nan 8.370 nan 0.000 0.444 134 T N -1.116 113.612 114.554 0.291 0.000 2.762 134 T HA 0.551 4.892 4.350 -0.015 0.000 0.301 134 T C -1.445 173.435 174.700 0.300 0.000 1.299 134 T CA -0.798 61.475 62.100 0.288 0.000 1.005 134 T CB 0.809 69.798 68.868 0.202 0.000 1.377 134 T HN 0.405 nan 8.240 nan 0.000 0.504 135 L N 1.745 123.064 121.223 0.161 0.000 2.357 135 L HA 0.831 5.162 4.340 -0.015 0.000 0.273 135 L C 0.245 177.170 176.870 0.092 0.000 1.080 135 L CA -0.678 54.202 54.840 0.067 0.000 0.803 135 L CB 1.354 43.294 42.059 -0.197 0.000 1.174 135 L HN 0.824 nan 8.230 nan 0.000 0.443 136 A N 2.073 124.931 122.820 0.062 0.000 2.566 136 A HA 0.676 4.987 4.320 -0.015 0.000 0.292 136 A C -1.545 175.928 177.584 -0.184 0.000 1.112 136 A CA -0.598 51.370 52.037 -0.115 0.000 0.707 136 A CB 1.511 20.289 19.000 -0.370 0.000 1.302 136 A HN 0.495 nan 8.150 nan 0.000 0.409 137 L N 1.382 122.466 121.223 -0.232 0.000 2.295 137 L HA 0.580 4.910 4.340 -0.015 0.000 0.288 137 L C -1.293 175.446 176.870 -0.219 0.000 1.079 137 L CA 0.001 54.772 54.840 -0.116 0.000 0.830 137 L CB -0.832 41.200 42.059 -0.045 0.000 1.200 137 L HN 0.470 nan 8.230 nan 0.000 0.438 138 F N 5.633 125.527 119.950 -0.093 0.000 2.384 138 F HA 0.479 4.997 4.527 -0.014 0.000 0.338 138 F C -0.052 175.820 175.800 0.120 0.000 1.103 138 F CA 0.171 58.069 58.000 -0.170 0.000 1.157 138 F CB 0.775 39.467 39.000 -0.514 0.000 1.167 138 F HN 0.502 nan 8.300 nan 0.000 0.529 139 Y N 0.111 120.603 120.300 0.319 0.000 2.588 139 Y HA 0.439 4.981 4.550 -0.014 0.000 0.343 139 Y C -1.187 174.980 175.900 0.445 0.000 1.065 139 Y CA -1.810 56.529 58.100 0.399 0.000 1.038 139 Y CB 0.924 39.491 38.460 0.180 0.000 1.297 139 Y HN 0.499 nan 8.280 nan 0.000 0.467 140 N N 2.677 121.669 118.700 0.487 0.000 2.437 140 N HA 0.176 4.907 4.740 -0.015 0.000 0.243 140 N C 0.109 175.796 175.510 0.295 0.000 1.041 140 N CA -0.137 53.112 53.050 0.333 0.000 0.940 140 N CB 1.127 39.689 38.487 0.126 0.000 1.133 140 N HN 0.918 nan 8.380 nan 0.000 0.506 141 K N 2.393 122.931 120.400 0.231 0.000 2.057 141 K HA -0.171 4.139 4.320 -0.015 0.000 0.207 141 K C 1.271 177.954 176.600 0.139 0.000 1.049 141 K CA 1.184 57.610 56.287 0.232 0.000 0.931 141 K CB 0.172 32.758 32.500 0.143 0.000 0.714 141 K HN 0.635 nan 8.250 nan 0.000 0.440 142 E N 1.120 121.356 120.200 0.060 0.000 2.077 142 E HA -0.177 4.164 4.350 -0.015 0.000 0.193 142 E C 2.048 178.662 176.600 0.024 0.000 0.989 142 E CA 0.810 57.219 56.400 0.015 0.000 0.800 142 E CB 0.047 29.721 29.700 -0.044 0.000 0.746 142 E HN 0.223 nan 8.360 nan 0.000 0.452 143 L N 0.190 121.433 121.223 0.033 0.000 2.046 143 L HA -0.216 4.115 4.340 -0.015 0.000 0.208 143 L C 2.450 179.354 176.870 0.056 0.000 1.077 143 L CA 0.573 55.435 54.840 0.037 0.000 0.747 143 L CB -0.265 41.818 42.059 0.040 0.000 0.896 143 L HN 0.225 nan 8.230 nan 0.000 0.432 144 L N -0.732 120.547 121.223 0.093 0.000 2.046 144 L HA -0.187 4.144 4.340 -0.015 0.000 0.208 144 L C 2.587 179.483 176.870 0.043 0.000 1.077 144 L CA 1.877 56.757 54.840 0.068 0.000 0.747 144 L CB -1.086 41.017 42.059 0.073 0.000 0.896 144 L HN 0.184 nan 8.230 nan 0.000 0.432 145 T N -1.035 113.551 114.554 0.054 0.000 2.684 145 T HA -0.237 4.104 4.350 -0.015 0.000 0.267 145 T C 2.005 176.717 174.700 0.021 0.000 1.036 145 T CA 1.464 63.585 62.100 0.035 0.000 1.148 145 T CB -0.117 68.773 68.868 0.038 0.000 0.863 145 T HN 0.197 nan 8.240 nan 0.000 0.436 146 K N 0.956 121.367 120.400 0.018 0.000 2.097 146 K HA 0.066 4.377 4.320 -0.015 0.000 0.206 146 K C 2.347 178.953 176.600 0.010 0.000 1.049 146 K CA 1.147 57.440 56.287 0.010 0.000 0.933 146 K CB -0.217 32.285 32.500 0.004 0.000 0.717 146 K HN 0.280 nan 8.250 nan 0.000 0.442 147 A N 0.017 122.846 122.820 0.014 0.000 2.209 147 A HA 0.124 4.435 4.320 -0.015 0.000 0.212 147 A C 1.332 178.921 177.584 0.008 0.000 1.158 147 A CA 0.917 52.962 52.037 0.012 0.000 0.742 147 A CB -0.519 18.491 19.000 0.018 0.000 0.790 147 A HN 0.420 nan 8.150 nan 0.000 0.472 148 G N -0.894 107.911 108.800 0.008 0.000 2.221 148 G HA2 -0.090 3.860 3.960 -0.015 0.000 0.265 148 G HA3 -0.090 3.860 3.960 -0.015 0.000 0.265 148 G C 0.273 175.172 174.900 -0.002 0.000 1.041 148 G CA 0.754 45.856 45.100 0.003 0.000 0.807 148 G HN 1.808 nan 8.290 nan 0.000 0.502 149 V N -4.033 115.879 119.914 -0.005 0.000 2.919 149 V HA 0.939 5.050 4.120 -0.015 0.000 0.316 149 V C 0.068 176.139 176.094 -0.037 0.000 1.077 149 V CA -1.569 60.720 62.300 -0.018 0.000 0.977 149 V CB 2.153 33.966 31.823 -0.016 0.000 1.039 149 V HN 0.161 nan 8.190 nan 0.000 0.441 150 E N 1.300 121.467 120.200 -0.055 0.000 2.283 150 E HA 0.421 4.762 4.350 -0.015 0.000 0.271 150 E C -0.436 176.071 176.600 -0.155 0.000 1.031 150 E CA -0.653 55.694 56.400 -0.089 0.000 0.868 150 E CB 1.933 31.593 29.700 -0.068 0.000 1.094 150 E HN 0.646 nan 8.360 nan 0.000 0.401 151 V N 4.480 124.232 119.914 -0.270 0.000 2.557 151 V HA 0.008 4.119 4.120 -0.015 0.000 0.301 151 V C -1.696 174.263 176.094 -0.224 0.000 1.026 151 V CA -0.742 61.310 62.300 -0.414 0.000 1.137 151 V CB -0.423 30.986 31.823 -0.691 0.000 0.917 151 V HN 0.515 nan 8.190 nan 0.000 0.484 152 P HA 0.205 nan 4.420 nan 0.000 0.276 152 P C 0.754 178.009 177.300 -0.074 0.000 1.230 152 P CA -0.114 62.934 63.100 -0.086 0.000 0.776 152 P CB 1.487 33.160 31.700 -0.045 0.000 0.888 153 G N 1.794 110.562 108.800 -0.053 0.000 2.683 153 G HA2 0.069 4.020 3.960 -0.015 0.000 0.213 153 G HA3 0.069 4.020 3.960 -0.015 0.000 0.213 153 G C 0.401 175.286 174.900 -0.025 0.000 1.142 153 G CA 0.229 45.304 45.100 -0.041 0.000 0.793 153 G HN 0.700 nan 8.290 nan 0.000 0.534 154 S N -1.726 113.966 115.700 -0.014 0.000 2.627 154 S HA 0.455 4.916 4.470 -0.015 0.000 0.283 154 S C 0.781 175.394 174.600 0.021 0.000 1.127 154 S CA -0.338 57.863 58.200 0.002 0.000 0.863 154 S CB 1.856 65.058 63.200 0.002 0.000 1.121 154 S HN -0.112 nan 8.310 nan 0.000 0.479 155 V N 1.433 121.373 119.914 0.043 0.000 2.332 155 V HA -0.155 3.956 4.120 -0.015 0.000 0.248 155 V C 3.002 179.122 176.094 0.045 0.000 1.055 155 V CA 2.613 64.956 62.300 0.070 0.000 1.038 155 V CB -1.628 30.254 31.823 0.098 0.000 0.651 155 V HN 1.017 nan 8.190 nan 0.000 0.450 156 A N -0.362 122.476 122.820 0.030 0.000 1.883 156 A HA -0.279 4.032 4.320 -0.015 0.000 0.217 156 A C 2.180 179.773 177.584 0.014 0.000 1.186 156 A CA 2.095 54.144 52.037 0.020 0.000 0.624 156 A CB -0.504 18.504 19.000 0.013 0.000 0.822 156 A HN 0.636 nan 8.150 nan 0.000 0.444 157 E N -0.732 119.473 120.200 0.009 0.000 2.150 157 E HA -0.121 4.220 4.350 -0.015 0.000 0.193 157 E C 1.988 178.591 176.600 0.004 0.000 0.985 157 E CA 0.932 57.332 56.400 -0.000 0.000 0.814 157 E CB -0.225 29.468 29.700 -0.012 0.000 0.752 157 E HN 0.634 nan 8.360 nan 0.000 0.466 158 L N 1.360 122.593 121.223 0.016 0.000 2.046 158 L HA -0.224 4.107 4.340 -0.015 0.000 0.208 158 L C 2.063 178.953 176.870 0.033 0.000 1.077 158 L CA 1.555 56.412 54.840 0.029 0.000 0.747 158 L CB -0.007 42.085 42.059 0.055 0.000 0.896 158 L HN -0.036 nan 8.230 nan 0.000 0.432 159 K N -0.969 119.450 120.400 0.031 0.000 2.032 159 K HA -0.162 4.149 4.320 -0.015 0.000 0.209 159 K C 1.911 178.522 176.600 0.019 0.000 1.048 159 K CA 2.101 58.404 56.287 0.026 0.000 0.927 159 K CB -0.469 32.044 32.500 0.022 0.000 0.712 159 K HN 0.362 nan 8.250 nan 0.000 0.441 160 T N 1.075 115.638 114.554 0.014 0.000 2.684 160 T HA -0.190 4.151 4.350 -0.015 0.000 0.267 160 T C 2.021 176.727 174.700 0.009 0.000 1.036 160 T CA 1.514 63.619 62.100 0.009 0.000 1.148 160 T CB -0.354 68.516 68.868 0.004 0.000 0.863 160 T HN 0.357 nan 8.240 nan 0.000 0.436 161 A N 1.456 124.280 122.820 0.008 0.000 1.902 161 A HA 0.149 4.460 4.320 -0.015 0.000 0.217 161 A C 2.664 180.260 177.584 0.020 0.000 1.181 161 A CA 1.856 53.898 52.037 0.007 0.000 0.623 161 A CB -1.128 17.870 19.000 -0.003 0.000 0.818 161 A HN 0.516 nan 8.150 nan 0.000 0.443 162 A N -0.157 122.680 122.820 0.029 0.000 1.933 162 A HA 0.144 4.455 4.320 -0.015 0.000 0.218 162 A C 2.487 180.089 177.584 0.030 0.000 1.175 162 A CA 2.101 54.160 52.037 0.038 0.000 0.628 162 A CB -0.955 18.072 19.000 0.044 0.000 0.814 162 A HN 1.046 nan 8.150 nan 0.000 0.444 163 A N -0.423 122.410 122.820 0.022 0.000 1.902 163 A HA -0.138 4.173 4.320 -0.015 0.000 0.217 163 A C 1.960 179.553 177.584 0.016 0.000 1.181 163 A CA 1.592 53.639 52.037 0.018 0.000 0.623 163 A CB -0.410 18.598 19.000 0.014 0.000 0.818 163 A HN 0.481 nan 8.150 nan 0.000 0.443 164 E N -0.096 120.112 120.200 0.014 0.000 2.110 164 E HA -0.144 4.197 4.350 -0.015 0.000 0.193 164 E C 1.986 178.596 176.600 0.016 0.000 0.988 164 E CA 1.051 57.459 56.400 0.012 0.000 0.804 164 E CB -0.371 29.335 29.700 0.009 0.000 0.745 164 E HN 0.730 nan 8.360 nan 0.000 0.458 165 I N 1.003 121.586 120.570 0.022 0.000 2.179 165 I HA -0.258 3.903 4.170 -0.015 0.000 0.242 165 I C 2.389 178.522 176.117 0.025 0.000 1.088 165 I CA 1.348 62.665 61.300 0.028 0.000 1.357 165 I CB -0.361 37.664 38.000 0.042 0.000 1.051 165 I HN 0.055 nan 8.210 nan 0.000 0.409 166 T N -0.319 114.250 114.554 0.026 0.000 2.777 166 T HA -0.222 4.119 4.350 -0.015 0.000 0.266 166 T C 1.796 176.505 174.700 0.016 0.000 1.040 166 T CA 1.481 63.595 62.100 0.023 0.000 1.141 166 T CB -0.251 68.631 68.868 0.023 0.000 0.868 166 T HN 0.427 nan 8.240 nan 0.000 0.444 167 E N 1.027 121.235 120.200 0.014 0.000 2.058 167 E HA -0.191 4.150 4.350 -0.015 0.000 0.194 167 E C 1.909 178.514 176.600 0.009 0.000 0.997 167 E CA 1.261 57.667 56.400 0.010 0.000 0.801 167 E CB 0.049 29.754 29.700 0.009 0.000 0.746 167 E HN 0.389 nan 8.360 nan 0.000 0.450 168 K N -1.176 119.230 120.400 0.009 0.000 2.334 168 K HA 0.028 4.339 4.320 -0.015 0.000 0.195 168 K C 1.761 178.364 176.600 0.006 0.000 1.045 168 K CA 1.202 57.493 56.287 0.007 0.000 1.004 168 K CB 0.641 33.145 32.500 0.007 0.000 0.837 168 K HN 0.221 nan 8.250 nan 0.000 0.510 169 T N -4.779 109.780 114.554 0.009 0.000 2.966 169 T HA 0.223 4.564 4.350 -0.015 0.000 0.254 169 T C 1.455 176.159 174.700 0.007 0.000 0.961 169 T CA 0.582 62.685 62.100 0.006 0.000 0.915 169 T CB 0.924 69.797 68.868 0.008 0.000 1.186 169 T HN 0.212 nan 8.240 nan 0.000 0.505 170 G N 1.823 110.630 108.800 0.011 0.000 2.253 170 G HA2 -0.078 3.873 3.960 -0.015 0.000 0.251 170 G HA3 -0.078 3.873 3.960 -0.015 0.000 0.251 170 G C 0.483 175.395 174.900 0.020 0.000 0.998 170 G CA 0.037 45.145 45.100 0.013 0.000 0.621 170 G HN 1.328 nan 8.290 nan 0.000 0.524 171 A N 0.184 123.018 122.820 0.023 0.000 2.366 171 A HA 0.663 4.974 4.320 -0.015 0.000 0.249 171 A C 0.778 178.391 177.584 0.048 0.000 1.084 171 A CA 1.224 53.282 52.037 0.035 0.000 0.794 171 A CB 0.310 19.331 19.000 0.035 0.000 1.034 171 A HN 0.730 nan 8.150 nan 0.000 0.491 172 T N 1.131 115.724 114.554 0.064 0.000 2.910 172 T HA 0.405 4.746 4.350 -0.015 0.000 0.293 172 T C 1.728 176.483 174.700 0.092 0.000 1.015 172 T CA 0.402 62.544 62.100 0.071 0.000 1.094 172 T CB 1.435 70.349 68.868 0.078 0.000 0.968 172 T HN 0.852 nan 8.240 nan 0.000 0.521 173 G N 1.473 110.323 108.800 0.084 0.000 2.433 173 G HA2 0.022 3.973 3.960 -0.015 0.000 0.216 173 G HA3 0.022 3.973 3.960 -0.015 0.000 0.216 173 G C 0.190 175.179 174.900 0.149 0.000 1.186 173 G CA 0.751 45.913 45.100 0.102 0.000 0.779 173 G HN 0.507 nan 8.290 nan 0.000 0.543 174 L N -1.849 119.460 121.223 0.144 0.000 2.408 174 L HA 0.642 4.973 4.340 -0.015 0.000 0.268 174 L C -1.630 175.350 176.870 0.184 0.000 0.986 174 L CA -1.579 53.373 54.840 0.187 0.000 0.820 174 L CB 2.189 44.344 42.059 0.161 0.000 1.303 174 L HN 0.196 nan 8.230 nan 0.000 0.411 175 Y N 5.020 125.417 120.300 0.161 0.000 2.383 175 Y HA 0.510 5.052 4.550 -0.014 0.000 0.344 175 Y C -0.839 175.148 175.900 0.144 0.000 0.986 175 Y CA -0.166 58.009 58.100 0.125 0.000 1.175 175 Y CB 1.157 39.679 38.460 0.104 0.000 1.152 175 Y HN 0.668 nan 8.280 nan 0.000 0.511 176 L N 7.899 128.946 121.223 -0.293 0.000 2.262 176 L HA 0.492 4.822 4.340 -0.015 0.000 0.288 176 L C -0.292 176.491 176.870 -0.145 0.000 1.035 176 L CA -0.896 53.920 54.840 -0.039 0.000 0.820 176 L CB 0.396 42.435 42.059 -0.034 0.000 1.204 176 L HN 0.679 nan 8.230 nan 0.000 0.424 177 R N 3.562 124.111 120.500 0.082 0.000 2.404 177 R HA 0.188 4.519 4.340 -0.015 0.000 0.315 177 R C 0.904 177.222 176.300 0.030 0.000 1.032 177 R CA 0.803 56.882 56.100 -0.036 0.000 0.992 177 R CB 0.809 30.676 30.300 -0.721 0.000 0.959 177 R HN 0.785 nan 8.270 nan 0.000 0.428 178 G N 2.604 111.422 108.800 0.029 0.000 3.126 178 G HA2 -0.092 3.859 3.960 -0.015 0.000 0.224 178 G HA3 -0.092 3.859 3.960 -0.015 0.000 0.224 178 G C 0.180 175.139 174.900 0.097 0.000 1.142 178 G CA 0.206 45.346 45.100 0.067 0.000 0.759 178 G HN 0.804 nan 8.290 nan 0.000 0.550 179 D N -0.683 119.771 120.400 0.090 0.000 2.431 179 D HA 0.071 4.702 4.640 -0.015 0.000 0.213 179 D C -0.593 175.794 176.300 0.144 0.000 1.130 179 D CA -0.264 53.801 54.000 0.108 0.000 0.834 179 D CB 0.537 41.393 40.800 0.094 0.000 0.985 179 D HN 0.062 nan 8.370 nan 0.000 0.504 180 D N 1.126 121.632 120.400 0.177 0.000 2.549 180 D HA 0.180 4.811 4.640 -0.015 0.000 0.251 180 D C -1.874 174.718 176.300 0.487 0.000 1.153 180 D CA -1.890 52.290 54.000 0.301 0.000 0.861 180 D CB 2.940 43.886 40.800 0.244 0.000 1.207 180 D HN -0.199 nan 8.370 nan 0.000 0.543 181 P HA -0.152 nan 4.420 nan 0.000 0.226 181 P C 1.297 179.032 177.300 0.726 0.000 1.153 181 P CA 0.412 63.845 63.100 0.555 0.000 0.777 181 P CB 0.212 32.248 31.700 0.560 0.000 0.794 182 Y N -0.320 120.295 120.300 0.526 0.000 2.274 182 Y HA -0.127 4.415 4.550 -0.014 0.000 0.290 182 Y C 2.195 178.321 175.900 0.377 0.000 1.145 182 Y CA 0.988 59.319 58.100 0.385 0.000 1.203 182 Y CB -0.851 37.693 38.460 0.140 0.000 0.984 182 Y HN -0.031 nan 8.280 nan 0.000 0.533 183 W N -1.331 120.173 121.300 0.340 0.000 2.825 183 W HA -0.192 4.457 4.660 -0.018 0.000 0.243 183 W C 1.642 178.333 176.519 0.287 0.000 1.293 183 W CA 0.501 58.001 57.345 0.258 0.000 1.403 183 W CB -0.502 29.158 29.460 0.334 0.000 1.134 183 W HN 0.150 nan 8.180 nan 0.000 0.666 184 F N 0.749 120.892 119.950 0.322 0.000 2.367 184 F HA -0.080 4.437 4.527 -0.016 0.000 0.298 184 F C 2.055 177.836 175.800 -0.031 0.000 1.094 184 F CA 1.195 59.315 58.000 0.200 0.000 1.409 184 F CB -0.579 38.483 39.000 0.104 0.000 1.064 184 F HN -0.296 nan 8.300 nan 0.000 0.528 185 L N 0.535 121.630 121.223 -0.215 0.000 2.017 185 L HA -0.162 4.168 4.340 -0.015 0.000 0.208 185 L C -0.371 175.935 176.870 -0.941 0.000 1.073 185 L CA 1.356 55.773 54.840 -0.704 0.000 0.745 185 L CB -2.242 39.452 42.059 -0.608 0.000 0.894 185 L HN 0.079 nan 8.230 nan 0.000 0.432 186 P HA -0.201 nan 4.420 nan 0.000 0.216 186 P C 1.190 178.160 177.300 -0.551 0.000 1.150 186 P CA 1.550 64.343 63.100 -0.512 0.000 0.843 186 P CB -0.075 31.284 31.700 -0.568 0.000 0.787 187 Y N -1.212 118.864 120.300 -0.373 0.000 2.200 187 Y HA -0.111 4.430 4.550 -0.016 0.000 0.290 187 Y C 2.301 177.907 175.900 -0.490 0.000 1.137 187 Y CA 0.647 58.526 58.100 -0.369 0.000 1.163 187 Y CB -1.488 36.765 38.460 -0.345 0.000 0.988 187 Y HN -0.124 nan 8.280 nan 0.000 0.518 188 L N -0.854 119.951 121.223 -0.697 0.000 1.994 188 L HA -0.246 4.085 4.340 -0.015 0.000 0.208 188 L C 1.993 178.697 176.870 -0.275 0.000 1.071 188 L CA 1.871 56.329 54.840 -0.636 0.000 0.745 188 L CB -1.062 40.493 42.059 -0.840 0.000 0.892 188 L HN 0.161 nan 8.230 nan 0.000 0.431 189 Y N 0.081 120.249 120.300 -0.221 0.000 2.181 189 Y HA -0.040 4.500 4.550 -0.016 0.000 0.288 189 Y C 2.584 178.412 175.900 -0.120 0.000 1.146 189 Y CA 0.871 58.882 58.100 -0.148 0.000 1.164 189 Y CB -1.660 36.711 38.460 -0.149 0.000 0.982 189 Y HN 0.256 nan 8.280 nan 0.000 0.515 190 G N -0.305 108.499 108.800 0.008 0.000 2.443 190 G HA2 -0.160 3.791 3.960 -0.015 0.000 0.219 190 G HA3 -0.160 3.791 3.960 -0.015 0.000 0.219 190 G C 1.388 176.287 174.900 -0.000 0.000 1.131 190 G CA 0.684 45.780 45.100 -0.006 0.000 0.775 190 G HN 0.251 nan 8.290 nan 0.000 0.547 191 E N 0.095 120.285 120.200 -0.017 0.000 2.479 191 E HA 0.180 4.521 4.350 -0.015 0.000 0.193 191 E C 1.658 178.261 176.600 0.004 0.000 1.049 191 E CA 0.478 56.874 56.400 -0.007 0.000 0.870 191 E CB 0.050 29.737 29.700 -0.021 0.000 0.944 191 E HN 0.423 nan 8.360 nan 0.000 0.492 192 G N 0.590 109.399 108.800 0.015 0.000 2.130 192 G HA2 -0.184 3.767 3.960 -0.015 0.000 0.216 192 G HA3 -0.184 3.767 3.960 -0.015 0.000 0.216 192 G C 0.499 175.422 174.900 0.037 0.000 0.999 192 G CA -0.035 45.079 45.100 0.024 0.000 0.686 192 G HN 0.514 nan 8.290 nan 0.000 0.515 193 G N -1.405 107.425 108.800 0.049 0.000 2.667 193 G HA2 0.706 4.656 3.960 -0.015 0.000 0.310 193 G HA3 0.706 4.656 3.960 -0.015 0.000 0.310 193 G C -1.252 173.731 174.900 0.139 0.000 1.259 193 G CA 0.292 45.428 45.100 0.060 0.000 1.019 193 G HN 0.357 nan 8.290 nan 0.000 0.496 194 D N -1.695 118.780 120.400 0.125 0.000 2.671 194 D HA 0.197 4.828 4.640 -0.015 0.000 0.273 194 D C 1.371 177.759 176.300 0.146 0.000 1.264 194 D CA -0.677 53.434 54.000 0.185 0.000 0.788 194 D CB 1.600 42.490 40.800 0.150 0.000 1.324 194 D HN 0.139 nan 8.370 nan 0.000 0.424 195 L N 0.013 121.332 121.223 0.159 0.000 1.988 195 L HA 0.035 4.366 4.340 -0.015 0.000 0.207 195 L C 1.135 178.124 176.870 0.200 0.000 1.071 195 L CA 1.082 56.046 54.840 0.208 0.000 0.744 195 L CB -0.433 41.705 42.059 0.131 0.000 0.893 195 L HN 0.380 nan 8.230 nan 0.000 0.433 196 V N -4.752 115.234 119.914 0.120 0.000 3.114 196 V HA 0.460 4.571 4.120 -0.015 0.000 0.308 196 V C -1.365 174.809 176.094 0.134 0.000 1.168 196 V CA -1.092 61.301 62.300 0.155 0.000 1.015 196 V CB 2.336 34.248 31.823 0.148 0.000 1.050 196 V HN -0.008 nan 8.190 nan 0.000 0.433 197 D N 1.394 121.885 120.400 0.152 0.000 2.456 197 D HA 0.245 4.876 4.640 -0.015 0.000 0.219 197 D C 0.809 177.162 176.300 0.088 0.000 1.126 197 D CA 0.199 54.250 54.000 0.085 0.000 0.890 197 D CB 1.517 42.346 40.800 0.049 0.000 1.025 197 D HN 0.868 nan 8.370 nan 0.000 0.511 198 E N 3.505 123.755 120.200 0.085 0.000 2.031 198 E HA -0.256 4.085 4.350 -0.015 0.000 0.193 198 E C 1.640 178.224 176.600 -0.027 0.000 0.994 198 E CA 1.357 57.807 56.400 0.084 0.000 0.800 198 E CB 0.233 29.970 29.700 0.061 0.000 0.752 198 E HN 0.546 nan 8.360 nan 0.000 0.447 199 K N -0.194 120.192 120.400 -0.024 0.000 2.103 199 K HA -0.124 4.187 4.320 -0.015 0.000 0.207 199 K C 1.316 177.871 176.600 -0.074 0.000 1.048 199 K CA 1.654 57.916 56.287 -0.041 0.000 0.930 199 K CB -0.138 32.347 32.500 -0.024 0.000 0.716 199 K HN 0.044 nan 8.250 nan 0.000 0.444 200 N N 0.888 119.538 118.700 -0.083 0.000 2.230 200 N HA 0.059 4.790 4.740 -0.015 0.000 0.202 200 N C -0.786 174.610 175.510 -0.190 0.000 1.119 200 N CA 0.052 53.041 53.050 -0.102 0.000 0.851 200 N CB 0.580 39.034 38.487 -0.054 0.000 0.990 200 N HN 0.180 nan 8.380 nan 0.000 0.497 201 K N 1.068 121.257 120.400 -0.352 0.000 3.490 201 K HA -0.133 4.178 4.320 -0.015 0.000 0.273 201 K C -0.792 175.528 176.600 -0.467 0.000 0.916 201 K CA 0.645 56.415 56.287 -0.861 0.000 0.718 201 K CB -1.674 30.297 32.500 -0.883 0.000 1.477 201 K HN 0.129 nan 8.250 nan 0.000 0.452 202 T N 0.257 114.765 114.554 -0.078 0.000 2.841 202 T HA 0.306 4.646 4.350 -0.015 0.000 0.285 202 T C 0.078 174.940 174.700 0.270 0.000 0.991 202 T CA -0.693 61.473 62.100 0.109 0.000 0.966 202 T CB 2.119 71.015 68.868 0.046 0.000 0.962 202 T HN 0.014 nan 8.240 nan 0.000 0.438 203 V N 4.040 124.125 119.914 0.284 0.000 2.572 203 V HA 0.236 4.346 4.120 -0.015 0.000 0.291 203 V C 1.553 177.746 176.094 0.166 0.000 1.039 203 V CA 0.415 62.863 62.300 0.247 0.000 1.055 203 V CB 0.938 32.897 31.823 0.227 0.000 0.969 203 V HN 1.182 nan 8.190 nan 0.000 0.482 204 T N 0.548 115.198 114.554 0.160 0.000 3.004 204 T HA 0.035 4.376 4.350 -0.015 0.000 0.266 204 T C 1.412 176.171 174.700 0.097 0.000 0.986 204 T CA 0.555 62.722 62.100 0.112 0.000 0.902 204 T CB 0.566 69.494 68.868 0.100 0.000 1.118 204 T HN 0.286 nan 8.240 nan 0.000 0.522 205 V N 3.704 123.680 119.914 0.104 0.000 2.594 205 V HA -0.114 3.997 4.120 -0.015 0.000 0.253 205 V C 1.811 177.939 176.094 0.058 0.000 1.069 205 V CA 2.435 64.777 62.300 0.070 0.000 1.082 205 V CB -0.457 31.351 31.823 -0.025 0.000 0.680 205 V HN 0.744 nan 8.190 nan 0.000 0.469 206 D N -1.747 118.676 120.400 0.037 0.000 2.328 206 D HA 0.039 4.670 4.640 -0.015 0.000 0.221 206 D C 0.418 176.750 176.300 0.054 0.000 1.072 206 D CA -0.275 53.751 54.000 0.043 0.000 0.850 206 D CB -0.416 40.390 40.800 0.010 0.000 0.922 206 D HN 0.358 nan 8.370 nan 0.000 0.516 207 D N 1.071 121.506 120.400 0.058 0.000 2.346 207 D HA -0.062 4.568 4.640 -0.015 0.000 0.236 207 D C 1.354 177.688 176.300 0.058 0.000 1.259 207 D CA 0.013 54.044 54.000 0.052 0.000 0.898 207 D CB 0.692 41.523 40.800 0.051 0.000 1.178 207 D HN -0.011 nan 8.370 nan 0.000 0.457 208 E N 0.606 120.835 120.200 0.048 0.000 2.267 208 E HA -0.168 4.173 4.350 -0.015 0.000 0.197 208 E C 1.621 178.254 176.600 0.055 0.000 0.998 208 E CA 1.442 57.872 56.400 0.050 0.000 0.830 208 E CB -0.224 29.499 29.700 0.038 0.000 0.751 208 E HN 0.455 nan 8.360 nan 0.000 0.491 209 A N 0.061 122.909 122.820 0.046 0.000 1.933 209 A HA -0.059 4.251 4.320 -0.015 0.000 0.218 209 A C 2.428 180.035 177.584 0.038 0.000 1.175 209 A CA 1.674 53.730 52.037 0.032 0.000 0.628 209 A CB -1.230 17.783 19.000 0.021 0.000 0.814 209 A HN 0.416 nan 8.150 nan 0.000 0.444 210 G N -0.489 108.358 108.800 0.078 0.000 2.418 210 G HA2 -0.101 3.849 3.960 -0.015 0.000 0.217 210 G HA3 -0.101 3.849 3.960 -0.015 0.000 0.217 210 G C 1.510 176.558 174.900 0.247 0.000 1.158 210 G CA 1.229 46.420 45.100 0.152 0.000 0.771 210 G HN 0.315 nan 8.290 nan 0.000 0.545 211 V N 0.814 120.850 119.914 0.202 0.000 2.255 211 V HA -0.215 3.895 4.120 -0.015 0.000 0.247 211 V C 2.915 179.114 176.094 0.175 0.000 1.051 211 V CA 2.144 64.568 62.300 0.206 0.000 1.018 211 V CB -0.560 31.333 31.823 0.117 0.000 0.641 211 V HN 0.310 nan 8.190 nan 0.000 0.445 212 R N 0.053 120.617 120.500 0.106 0.000 2.091 212 R HA -0.179 4.152 4.340 -0.015 0.000 0.238 212 R C 2.431 178.771 176.300 0.067 0.000 1.136 212 R CA 1.607 57.749 56.100 0.071 0.000 0.959 212 R CB -0.650 29.675 30.300 0.040 0.000 0.856 212 R HN 0.561 nan 8.270 nan 0.000 0.437 213 A N 0.261 123.104 122.820 0.038 0.000 1.898 213 A HA -0.168 4.143 4.320 -0.015 0.000 0.216 213 A C 1.810 179.458 177.584 0.107 0.000 1.181 213 A CA 1.144 53.153 52.037 -0.047 0.000 0.620 213 A CB -0.630 18.151 19.000 -0.365 0.000 0.819 213 A HN 0.294 nan 8.150 nan 0.000 0.442 214 Y N -0.423 120.059 120.300 0.302 0.000 2.242 214 Y HA -0.128 4.413 4.550 -0.016 0.000 0.291 214 Y C 2.545 178.490 175.900 0.074 0.000 1.137 214 Y CA 1.600 59.829 58.100 0.215 0.000 1.181 214 Y CB -0.343 38.180 38.460 0.104 0.000 0.989 214 Y HN 0.305 nan 8.280 nan 0.000 0.527 215 R N -0.163 120.456 120.500 0.199 0.000 2.075 215 R HA -0.123 4.207 4.340 -0.015 0.000 0.232 215 R C 2.058 178.382 176.300 0.040 0.000 1.126 215 R CA 1.375 57.534 56.100 0.098 0.000 0.963 215 R CB -0.450 29.895 30.300 0.076 0.000 0.858 215 R HN 0.181 nan 8.270 nan 0.000 0.435 216 V N 2.336 122.258 119.914 0.014 0.000 2.287 216 V HA -0.290 3.821 4.120 -0.015 0.000 0.248 216 V C 2.313 178.321 176.094 -0.142 0.000 1.053 216 V CA 2.190 64.459 62.300 -0.052 0.000 1.027 216 V CB -0.517 31.276 31.823 -0.050 0.000 0.646 216 V HN 0.519 nan 8.190 nan 0.000 0.447 217 I N -1.180 119.272 120.570 -0.196 0.000 2.315 217 I HA -0.166 3.995 4.170 -0.015 0.000 0.248 217 I C 2.439 178.496 176.117 -0.101 0.000 1.117 217 I CA 1.952 63.094 61.300 -0.263 0.000 1.404 217 I CB -0.527 37.342 38.000 -0.219 0.000 1.071 217 I HN 0.156 nan 8.210 nan 0.000 0.419 218 K N 1.789 122.174 120.400 -0.024 0.000 2.057 218 K HA -0.234 4.077 4.320 -0.015 0.000 0.206 218 K C 1.716 178.304 176.600 -0.019 0.000 1.050 218 K CA 2.156 58.439 56.287 -0.008 0.000 0.935 218 K CB -0.591 31.920 32.500 0.019 0.000 0.715 218 K HN 0.548 nan 8.250 nan 0.000 0.439 219 D N -0.415 119.973 120.400 -0.021 0.000 2.144 219 D HA -0.112 4.519 4.640 -0.015 0.000 0.200 219 D C 1.824 178.110 176.300 -0.022 0.000 0.978 219 D CA 1.073 55.064 54.000 -0.015 0.000 0.833 219 D CB 0.029 40.825 40.800 -0.008 0.000 0.961 219 D HN 0.243 nan 8.370 nan 0.000 0.470 220 L N -0.358 120.838 121.223 -0.044 0.000 2.046 220 L HA -0.146 4.185 4.340 -0.015 0.000 0.208 220 L C 2.471 179.323 176.870 -0.029 0.000 1.077 220 L CA 0.686 55.505 54.840 -0.035 0.000 0.747 220 L CB -0.290 41.734 42.059 -0.059 0.000 0.896 220 L HN 0.088 nan 8.230 nan 0.000 0.432 221 V N -0.741 119.148 119.914 -0.041 0.000 2.346 221 V HA -0.220 3.891 4.120 -0.015 0.000 0.244 221 V C 2.033 178.115 176.094 -0.021 0.000 1.037 221 V CA 1.626 63.903 62.300 -0.037 0.000 1.029 221 V CB -0.484 31.310 31.823 -0.047 0.000 0.663 221 V HN 0.378 nan 8.190 nan 0.000 0.454 222 D N 0.886 121.276 120.400 -0.016 0.000 2.149 222 D HA -0.136 4.495 4.640 -0.015 0.000 0.198 222 D C 2.343 178.640 176.300 -0.004 0.000 0.990 222 D CA 1.860 55.855 54.000 -0.009 0.000 0.839 222 D CB -0.269 40.528 40.800 -0.006 0.000 0.948 222 D HN 0.602 nan 8.370 nan 0.000 0.460 223 S N -0.269 115.429 115.700 -0.004 0.000 2.561 223 S HA -0.028 4.433 4.470 -0.015 0.000 0.225 223 S C 0.902 175.505 174.600 0.005 0.000 0.977 223 S CA 0.318 58.519 58.200 0.002 0.000 0.926 223 S CB -0.083 63.118 63.200 0.003 0.000 0.769 223 S HN 0.241 nan 8.310 nan 0.000 0.533 224 K N -0.773 119.629 120.400 0.002 0.000 3.446 224 K HA -0.211 4.100 4.320 -0.015 0.000 0.312 224 K C 1.183 177.791 176.600 0.015 0.000 1.329 224 K CA 0.582 56.873 56.287 0.007 0.000 0.935 224 K CB -2.268 30.238 32.500 0.010 0.000 1.281 224 K HN 0.512 nan 8.250 nan 0.000 0.457 225 A N 0.618 123.447 122.820 0.015 0.000 1.972 225 A HA 0.228 4.539 4.320 -0.015 0.000 0.219 225 A C 0.987 178.592 177.584 0.034 0.000 1.169 225 A CA 1.616 53.670 52.037 0.027 0.000 0.635 225 A CB -0.011 19.006 19.000 0.028 0.000 0.810 225 A HN 0.555 nan 8.150 nan 0.000 0.446 226 A N -0.836 121.992 122.820 0.013 0.000 2.498 226 A HA 0.689 5.000 4.320 -0.015 0.000 0.298 226 A C -0.346 177.212 177.584 -0.044 0.000 1.075 226 A CA -0.552 51.483 52.037 -0.004 0.000 0.714 226 A CB 0.844 19.835 19.000 -0.016 0.000 1.299 226 A HN 0.753 nan 8.150 nan 0.000 0.407 227 I N -1.476 119.040 120.570 -0.090 0.000 2.863 227 I HA 0.938 5.099 4.170 -0.015 0.000 0.311 227 I C -0.122 175.749 176.117 -0.410 0.000 1.026 227 I CA -0.567 60.647 61.300 -0.145 0.000 1.077 227 I CB 2.195 40.176 38.000 -0.031 0.000 1.262 227 I HN 0.599 nan 8.210 nan 0.000 0.461 228 T N 0.584 114.945 114.554 -0.322 0.000 2.731 228 T HA 0.418 4.758 4.350 -0.015 0.000 0.300 228 T C -1.980 172.655 174.700 -0.108 0.000 1.283 228 T CA -0.490 61.361 62.100 -0.414 0.000 1.005 228 T CB 1.917 70.639 68.868 -0.243 0.000 1.420 228 T HN 0.846 nan 8.240 nan 0.000 0.503 229 D N 0.361 120.763 120.400 0.004 0.000 2.753 229 D HA 0.498 5.129 4.640 -0.015 0.000 0.224 229 D C 0.112 176.454 176.300 0.070 0.000 1.213 229 D CA -0.506 53.544 54.000 0.083 0.000 0.833 229 D CB 2.131 43.030 40.800 0.165 0.000 1.607 229 D HN 0.595 nan 8.370 nan 0.000 0.463 230 A N 0.787 123.640 122.820 0.056 0.000 2.208 230 A HA 0.165 4.476 4.320 -0.015 0.000 0.209 230 A C 0.771 178.394 177.584 0.064 0.000 1.161 230 A CA 0.751 52.820 52.037 0.053 0.000 0.782 230 A CB 0.008 19.030 19.000 0.038 0.000 0.816 230 A HN 0.454 nan 8.150 nan 0.000 0.477 231 S N -2.521 113.222 115.700 0.071 0.000 2.651 231 S HA 0.486 4.947 4.470 -0.015 0.000 0.279 231 S C -0.393 174.258 174.600 0.084 0.000 1.148 231 S CA 0.238 58.482 58.200 0.073 0.000 0.837 231 S CB 1.282 64.517 63.200 0.059 0.000 1.138 231 S HN 0.220 nan 8.310 nan 0.000 0.478 232 D N -0.204 120.248 120.400 0.086 0.000 2.708 232 D HA -0.121 4.509 4.640 -0.015 0.000 0.236 232 D C 1.138 177.494 176.300 0.093 0.000 1.146 232 D CA 1.401 55.456 54.000 0.092 0.000 0.662 232 D CB -1.257 39.585 40.800 0.069 0.000 1.059 232 D HN 0.885 nan 8.370 nan 0.000 0.428 233 G N -0.134 108.732 108.800 0.109 0.000 2.422 233 G HA2 -0.252 3.699 3.960 -0.015 0.000 0.218 233 G HA3 -0.252 3.699 3.960 -0.015 0.000 0.218 233 G C 1.399 176.316 174.900 0.027 0.000 1.140 233 G CA 0.873 46.029 45.100 0.094 0.000 0.775 233 G HN 0.558 nan 8.290 nan 0.000 0.545 234 W N 1.634 122.893 121.300 -0.069 0.000 2.378 234 W HA -0.105 4.546 4.660 -0.015 0.000 0.313 234 W C 1.924 178.394 176.519 -0.081 0.000 1.197 234 W CA 1.236 58.538 57.345 -0.072 0.000 1.304 234 W CB -0.236 29.221 29.460 -0.005 0.000 1.148 234 W HN 0.150 nan 8.180 nan 0.000 0.494 235 N N 0.849 119.507 118.700 -0.069 0.000 2.120 235 N HA -0.195 4.536 4.740 -0.015 0.000 0.188 235 N C 1.299 176.652 175.510 -0.261 0.000 1.024 235 N CA 1.874 54.818 53.050 -0.177 0.000 0.852 235 N CB -1.032 37.463 38.487 0.013 0.000 1.003 235 N HN 0.408 nan 8.380 nan 0.000 0.424 236 N N 0.670 119.244 118.700 -0.210 0.000 2.120 236 N HA -0.098 4.633 4.740 -0.015 0.000 0.188 236 N C 1.882 176.995 175.510 -0.661 0.000 1.024 236 N CA 0.903 53.795 53.050 -0.263 0.000 0.852 236 N CB -0.058 38.391 38.487 -0.063 0.000 1.003 236 N HN 0.200 nan 8.380 nan 0.000 0.424 237 M N 0.683 119.719 119.600 -0.940 0.000 2.067 237 M HA -0.191 4.280 4.480 -0.015 0.000 0.260 237 M C 1.812 177.704 176.300 -0.679 0.000 1.069 237 M CA 1.425 55.973 55.300 -1.253 0.000 1.117 237 M CB 0.117 32.251 32.600 -0.777 0.000 1.334 237 M HN 0.064 nan 8.290 nan 0.000 0.407 238 Q N 0.545 119.941 119.800 -0.674 0.000 2.084 238 Q HA -0.139 4.192 4.340 -0.015 0.000 0.202 238 Q C 1.804 177.650 176.000 -0.257 0.000 0.978 238 Q CA 1.520 57.012 55.803 -0.519 0.000 0.844 238 Q CB -0.872 27.439 28.738 -0.712 0.000 0.898 238 Q HN 0.614 nan 8.270 nan 0.000 0.426 239 N N 0.759 119.306 118.700 -0.255 0.000 2.120 239 N HA -0.102 4.628 4.740 -0.015 0.000 0.188 239 N C 1.652 177.112 175.510 -0.084 0.000 1.024 239 N CA 1.452 54.423 53.050 -0.132 0.000 0.852 239 N CB -0.307 38.111 38.487 -0.115 0.000 1.003 239 N HN 0.258 nan 8.380 nan 0.000 0.424 240 A N 0.106 122.848 122.820 -0.131 0.000 1.930 240 A HA -0.082 4.228 4.320 -0.015 0.000 0.217 240 A C 2.115 179.737 177.584 0.064 0.000 1.175 240 A CA 0.796 52.821 52.037 -0.020 0.000 0.627 240 A CB -0.816 18.188 19.000 0.007 0.000 0.815 240 A HN 0.273 nan 8.150 nan 0.000 0.443 241 F N 0.671 120.566 119.950 -0.092 0.000 2.113 241 F HA -0.067 4.450 4.527 -0.016 0.000 0.297 241 F C 2.122 177.990 175.800 0.113 0.000 1.103 241 F CA 1.981 59.974 58.000 -0.010 0.000 1.248 241 F CB -0.114 38.809 39.000 -0.128 0.000 0.999 241 F HN 0.097 nan 8.300 nan 0.000 0.475 242 K N -0.290 120.195 120.400 0.142 0.000 2.148 242 K HA -0.121 4.190 4.320 -0.015 0.000 0.204 242 K C 2.041 178.670 176.600 0.048 0.000 1.050 242 K CA 1.498 57.885 56.287 0.167 0.000 0.942 242 K CB -0.345 32.226 32.500 0.119 0.000 0.724 242 K HN 0.357 nan 8.250 nan 0.000 0.446 243 S N -0.716 114.985 115.700 0.002 0.000 2.593 243 S HA 0.116 4.577 4.470 -0.015 0.000 0.217 243 S C 1.382 175.954 174.600 -0.047 0.000 0.966 243 S CA 0.317 58.503 58.200 -0.025 0.000 0.914 243 S CB 0.347 63.539 63.200 -0.014 0.000 0.776 243 S HN 0.414 nan 8.310 nan 0.000 0.523 244 G N 1.892 110.653 108.800 -0.065 0.000 2.148 244 G HA2 -0.350 3.600 3.960 -0.015 0.000 0.254 244 G HA3 -0.350 3.600 3.960 -0.015 0.000 0.254 244 G C 0.668 175.556 174.900 -0.020 0.000 0.981 244 G CA 0.575 45.629 45.100 -0.077 0.000 0.670 244 G HN 0.579 nan 8.290 nan 0.000 0.528 245 K N -0.071 120.336 120.400 0.011 0.000 2.147 245 K HA 0.174 4.484 4.320 -0.015 0.000 0.205 245 K C 1.379 178.028 176.600 0.082 0.000 1.049 245 K CA 1.730 58.044 56.287 0.047 0.000 0.936 245 K CB -0.121 32.416 32.500 0.062 0.000 0.722 245 K HN 1.019 nan 8.250 nan 0.000 0.446 246 V N -4.172 115.808 119.914 0.111 0.000 2.960 246 V HA 0.635 4.746 4.120 -0.015 0.000 0.315 246 V C 0.324 176.505 176.094 0.146 0.000 1.087 246 V CA -0.346 62.053 62.300 0.165 0.000 0.982 246 V CB 1.614 33.604 31.823 0.277 0.000 1.039 246 V HN -0.029 nan 8.190 nan 0.000 0.437 247 A N 2.887 125.816 122.820 0.181 0.000 2.147 247 A HA 0.621 4.931 4.320 -0.015 0.000 0.211 247 A C 0.746 178.563 177.584 0.389 0.000 1.160 247 A CA 0.458 52.612 52.037 0.194 0.000 0.781 247 A CB -0.170 18.924 19.000 0.156 0.000 0.842 247 A HN 0.858 nan 8.150 nan 0.000 0.475 248 M N -0.480 119.391 119.600 0.452 0.000 2.520 248 M HA 0.606 5.077 4.480 -0.015 0.000 0.283 248 M C -0.935 175.618 176.300 0.422 0.000 1.237 248 M CA -0.372 55.220 55.300 0.487 0.000 0.885 248 M CB 2.440 35.223 32.600 0.306 0.000 1.727 248 M HN 0.413 nan 8.290 nan 0.000 0.468 249 M N 0.038 119.787 119.600 0.247 0.000 2.569 249 M HA 0.783 5.254 4.480 -0.015 0.000 0.279 249 M C -1.854 174.583 176.300 0.229 0.000 1.253 249 M CA -1.006 54.415 55.300 0.201 0.000 0.867 249 M CB 2.080 34.679 32.600 -0.002 0.000 1.727 249 M HN 0.342 nan 8.290 nan 0.000 0.467 250 V N 2.557 122.692 119.914 0.369 0.000 2.439 250 V HA 0.639 4.750 4.120 -0.015 0.000 0.282 250 V C -0.356 176.080 176.094 0.570 0.000 1.039 250 V CA -0.135 62.391 62.300 0.377 0.000 0.913 250 V CB 1.221 33.231 31.823 0.311 0.000 0.983 250 V HN 0.912 nan 8.190 nan 0.000 0.460 251 N N 1.947 120.904 118.700 0.429 0.000 3.308 251 N HA 0.608 5.339 4.740 -0.015 0.000 0.276 251 N C -0.431 175.177 175.510 0.163 0.000 1.533 251 N CA 0.185 53.481 53.050 0.411 0.000 0.878 251 N CB 2.257 40.867 38.487 0.205 0.000 1.566 251 N HN 0.728 nan 8.380 nan 0.000 0.546 252 G N -0.378 108.058 108.800 -0.608 0.000 3.013 252 G HA2 0.522 4.473 3.960 -0.015 0.000 0.278 252 G HA3 0.522 4.473 3.960 -0.015 0.000 0.278 252 G C -2.133 172.137 174.900 -1.050 0.000 1.353 252 G CA -1.049 43.336 45.100 -1.192 0.000 1.043 252 G HN 0.332 nan 8.290 nan 0.000 0.523 253 P HA -0.069 nan 4.420 nan 0.000 0.219 253 P C 1.313 178.456 177.300 -0.262 0.000 1.146 253 P CA 1.256 63.998 63.100 -0.597 0.000 0.808 253 P CB -0.008 31.346 31.700 -0.577 0.000 0.779 254 W N -0.530 120.761 121.300 -0.015 0.000 2.632 254 W HA 0.161 4.809 4.660 -0.019 0.000 0.248 254 W C 1.504 178.071 176.519 0.081 0.000 1.259 254 W CA 0.732 58.080 57.345 0.005 0.000 1.288 254 W CB -1.590 27.840 29.460 -0.051 0.000 1.136 254 W HN -0.120 nan 8.180 nan 0.000 0.640 255 A N 0.371 123.024 122.820 -0.277 0.000 2.220 255 A HA 0.175 4.486 4.320 -0.015 0.000 0.211 255 A C 1.828 179.270 177.584 -0.236 0.000 1.176 255 A CA 0.382 52.349 52.037 -0.117 0.000 0.834 255 A CB -0.502 18.279 19.000 -0.365 0.000 0.868 255 A HN 0.373 nan 8.150 nan 0.000 0.488 256 I N -0.057 120.389 120.570 -0.208 0.000 2.099 256 I HA -0.223 3.938 4.170 -0.015 0.000 0.239 256 I C 2.342 178.415 176.117 -0.073 0.000 1.066 256 I CA 1.326 62.538 61.300 -0.146 0.000 1.324 256 I CB -0.233 37.768 38.000 0.002 0.000 1.037 256 I HN 0.235 nan 8.210 nan 0.000 0.401 257 E N 0.423 120.614 120.200 -0.015 0.000 2.153 257 E HA -0.255 4.086 4.350 -0.015 0.000 0.194 257 E C 1.659 178.273 176.600 0.022 0.000 0.988 257 E CA 1.335 57.742 56.400 0.012 0.000 0.811 257 E CB -0.416 29.296 29.700 0.020 0.000 0.746 257 E HN 0.494 nan 8.360 nan 0.000 0.466 258 D N 0.125 120.547 120.400 0.037 0.000 2.104 258 D HA -0.131 4.500 4.640 -0.015 0.000 0.194 258 D C 1.951 178.252 176.300 0.001 0.000 0.994 258 D CA 1.107 55.142 54.000 0.059 0.000 0.830 258 D CB 0.214 41.108 40.800 0.156 0.000 0.959 258 D HN -0.072 nan 8.370 nan 0.000 0.452 259 V N 0.312 120.174 119.914 -0.086 0.000 2.343 259 V HA -0.209 3.902 4.120 -0.015 0.000 0.247 259 V C 2.189 178.306 176.094 0.038 0.000 1.051 259 V CA 1.713 63.948 62.300 -0.108 0.000 1.036 259 V CB -0.411 31.200 31.823 -0.353 0.000 0.654 259 V HN 0.212 nan 8.190 nan 0.000 0.451 260 K N 0.267 120.687 120.400 0.033 0.000 2.362 260 K HA -0.011 4.300 4.320 -0.015 0.000 0.200 260 K C 2.085 178.741 176.600 0.093 0.000 1.046 260 K CA 1.035 57.381 56.287 0.099 0.000 0.952 260 K CB -0.292 32.247 32.500 0.065 0.000 0.753 260 K HN 0.492 nan 8.250 nan 0.000 0.466 261 A N 1.511 124.374 122.820 0.071 0.000 2.067 261 A HA 0.018 4.329 4.320 -0.015 0.000 0.219 261 A C 1.298 178.923 177.584 0.069 0.000 1.158 261 A CA 0.877 52.951 52.037 0.061 0.000 0.661 261 A CB -0.433 18.597 19.000 0.051 0.000 0.801 261 A HN 0.303 nan 8.150 nan 0.000 0.452 262 G N -2.028 106.838 108.800 0.109 0.000 2.432 262 G HA2 0.436 4.387 3.960 -0.015 0.000 0.257 262 G HA3 0.436 4.387 3.960 -0.015 0.000 0.257 262 G C 1.055 175.995 174.900 0.066 0.000 1.238 262 G CA 0.107 45.272 45.100 0.109 0.000 0.838 262 G HN 0.589 nan 8.290 nan 0.000 0.547 263 A N 2.172 124.995 122.820 0.005 0.000 2.032 263 A HA -0.145 4.166 4.320 -0.015 0.000 0.221 263 A C 2.269 179.776 177.584 -0.127 0.000 1.165 263 A CA 1.654 53.664 52.037 -0.046 0.000 0.645 263 A CB -0.234 18.735 19.000 -0.052 0.000 0.807 263 A HN 0.646 nan 8.150 nan 0.000 0.453 264 R N -2.471 117.896 120.500 -0.221 0.000 2.276 264 R HA 0.073 4.404 4.340 -0.015 0.000 0.203 264 R C -0.240 175.529 176.300 -0.884 0.000 1.017 264 R CA 0.690 56.437 56.100 -0.588 0.000 1.010 264 R CB 0.004 29.831 30.300 -0.788 0.000 0.900 264 R HN 0.519 nan 8.270 nan 0.000 0.469 265 F N 0.023 119.950 119.950 -0.038 0.000 2.837 265 F HA 0.291 4.808 4.527 -0.016 0.000 0.328 265 F C -0.271 175.527 175.800 -0.004 0.000 1.173 265 F CA -0.785 57.205 58.000 -0.016 0.000 1.160 265 F CB 0.521 39.527 39.000 0.010 0.000 1.115 265 F HN -0.387 nan 8.300 nan 0.000 0.512 266 K N 1.480 121.929 120.400 0.081 0.000 2.472 266 K HA -0.059 4.252 4.320 -0.015 0.000 0.280 266 K C 0.709 177.346 176.600 0.061 0.000 1.028 266 K CA 0.707 57.031 56.287 0.061 0.000 1.045 266 K CB 0.256 32.768 32.500 0.020 0.000 0.902 266 K HN 0.309 nan 8.250 nan 0.000 0.478 267 D N 1.885 122.322 120.400 0.063 0.000 3.046 267 D HA -0.290 4.341 4.640 -0.015 0.000 0.210 267 D C 0.269 176.614 176.300 0.074 0.000 1.124 267 D CA 1.830 55.863 54.000 0.056 0.000 0.986 267 D CB -0.784 40.039 40.800 0.038 0.000 1.118 267 D HN 0.773 nan 8.370 nan 0.000 0.416 268 A N -2.540 120.346 122.820 0.111 0.000 3.132 268 A HA -0.203 4.108 4.320 -0.015 0.000 0.266 268 A C 2.154 179.807 177.584 0.114 0.000 1.216 268 A CA 2.275 54.393 52.037 0.135 0.000 0.985 268 A CB -2.247 16.814 19.000 0.101 0.000 1.102 268 A HN 1.218 nan 8.150 nan 0.000 0.833 269 G N -0.241 108.609 108.800 0.083 0.000 2.450 269 G HA2 -0.199 3.752 3.960 -0.015 0.000 0.220 269 G HA3 -0.199 3.752 3.960 -0.015 0.000 0.220 269 G C 1.038 175.977 174.900 0.065 0.000 1.130 269 G CA 1.506 46.640 45.100 0.057 0.000 0.760 269 G HN 0.859 nan 8.290 nan 0.000 0.557 270 N N -0.793 117.964 118.700 0.096 0.000 2.336 270 N HA 0.095 4.826 4.740 -0.015 0.000 0.189 270 N C 0.081 175.750 175.510 0.265 0.000 1.113 270 N CA -0.305 52.806 53.050 0.102 0.000 0.858 270 N CB -0.030 38.419 38.487 -0.063 0.000 0.970 270 N HN 0.187 nan 8.380 nan 0.000 0.471 271 L N 0.841 122.220 121.223 0.260 0.000 2.255 271 L HA 0.626 4.956 4.340 -0.015 0.000 0.289 271 L C 0.342 177.146 176.870 -0.110 0.000 1.046 271 L CA -0.592 54.352 54.840 0.174 0.000 0.816 271 L CB 0.690 42.830 42.059 0.134 0.000 1.197 271 L HN 0.013 nan 8.230 nan 0.000 0.427 272 G N 3.676 112.180 108.800 -0.493 0.000 2.437 272 G HA2 0.598 4.549 3.960 -0.015 0.000 0.319 272 G HA3 0.598 4.549 3.960 -0.015 0.000 0.319 272 G C -1.534 172.830 174.900 -0.893 0.000 1.158 272 G CA -0.459 43.996 45.100 -1.074 0.000 0.899 272 G HN 0.599 nan 8.290 nan 0.000 0.502 273 V N 0.086 119.589 119.914 -0.684 0.000 2.841 273 V HA 0.898 5.008 4.120 -0.015 0.000 0.310 273 V C -0.453 175.098 176.094 -0.905 0.000 1.090 273 V CA 0.106 61.881 62.300 -0.876 0.000 0.930 273 V CB 1.697 32.769 31.823 -1.252 0.000 1.014 273 V HN 1.588 nan 8.190 nan 0.000 0.425 274 A N 6.336 128.630 122.820 -0.875 0.000 2.602 274 A HA 1.010 5.321 4.320 -0.015 0.000 0.290 274 A C -3.226 174.171 177.584 -0.312 0.000 1.114 274 A CA -1.543 50.165 52.037 -0.549 0.000 0.683 274 A CB 2.069 20.975 19.000 -0.156 0.000 1.281 274 A HN 0.617 nan 8.150 nan 0.000 0.416 275 P HA 0.301 nan 4.420 nan 0.000 0.269 275 P C 0.208 177.490 177.300 -0.031 0.000 1.215 275 P CA -0.085 63.067 63.100 0.086 0.000 0.780 275 P CB 0.343 32.079 31.700 0.060 0.000 0.898 276 V N 0.445 120.331 119.914 -0.047 0.000 2.928 276 V HA 0.138 4.249 4.120 -0.015 0.000 0.307 276 V C -2.084 173.965 176.094 -0.075 0.000 1.105 276 V CA -1.311 60.938 62.300 -0.085 0.000 1.223 276 V CB -1.038 30.700 31.823 -0.142 0.000 0.930 276 V HN 0.465 nan 8.190 nan 0.000 0.499 277 P HA 0.274 nan 4.420 nan 0.000 0.268 277 P C -0.004 177.269 177.300 -0.045 0.000 1.205 277 P CA 0.195 63.271 63.100 -0.040 0.000 0.771 277 P CB 0.592 32.292 31.700 -0.000 0.000 0.858 278 A N 3.171 125.975 122.820 -0.027 0.000 2.507 278 A HA 0.466 4.776 4.320 -0.015 0.000 0.235 278 A C 1.045 178.630 177.584 0.002 0.000 1.070 278 A CA 0.625 52.651 52.037 -0.018 0.000 0.768 278 A CB -0.529 18.463 19.000 -0.014 0.000 1.011 278 A HN 0.650 nan 8.150 nan 0.000 0.502 279 G N -0.698 108.105 108.800 0.006 0.000 2.736 279 G HA2 0.404 4.355 3.960 -0.015 0.000 0.229 279 G HA3 0.404 4.355 3.960 -0.015 0.000 0.229 279 G C 1.190 176.100 174.900 0.016 0.000 1.380 279 G CA 0.489 45.605 45.100 0.026 0.000 1.040 279 G HN 1.389 nan 8.290 nan 0.000 0.568 280 S N -1.409 114.302 115.700 0.018 0.000 2.481 280 S HA 0.184 4.645 4.470 -0.015 0.000 0.231 280 S C 1.875 176.480 174.600 0.008 0.000 0.996 280 S CA 1.400 59.608 58.200 0.013 0.000 0.942 280 S CB 0.065 63.275 63.200 0.016 0.000 0.768 280 S HN 0.922 nan 8.310 nan 0.000 0.520 281 A N 0.445 123.269 122.820 0.007 0.000 2.127 281 A HA 0.741 5.051 4.320 -0.015 0.000 0.204 281 A C 1.163 178.746 177.584 -0.002 0.000 1.243 281 A CA 0.487 52.526 52.037 0.004 0.000 0.887 281 A CB 0.194 19.198 19.000 0.006 0.000 0.933 281 A HN 1.001 nan 8.150 nan 0.000 0.479 282 G N -1.492 107.306 108.800 -0.003 0.000 2.399 282 G HA2 0.434 4.385 3.960 -0.015 0.000 0.256 282 G HA3 0.434 4.385 3.960 -0.015 0.000 0.256 282 G C -1.929 172.965 174.900 -0.011 0.000 1.236 282 G CA 0.142 45.236 45.100 -0.011 0.000 0.914 282 G HN 0.396 nan 8.290 nan 0.000 0.482 283 Q N -0.216 119.572 119.800 -0.019 0.000 2.377 283 Q HA 0.626 4.957 4.340 -0.015 0.000 0.279 283 Q C -0.967 175.018 176.000 -0.025 0.000 1.049 283 Q CA -0.169 55.621 55.803 -0.022 0.000 0.825 283 Q CB 1.958 30.676 28.738 -0.032 0.000 1.401 283 Q HN 1.887 nan 8.270 nan 0.000 0.404 284 G N 0.754 109.559 108.800 0.007 0.000 2.667 284 G HA2 0.531 4.481 3.960 -0.015 0.000 0.294 284 G HA3 0.531 4.481 3.960 -0.015 0.000 0.294 284 G C -1.629 173.346 174.900 0.125 0.000 1.467 284 G CA -0.020 45.078 45.100 -0.003 0.000 0.852 284 G HN 0.716 nan 8.290 nan 0.000 0.521 285 S N 0.904 116.634 115.700 0.050 0.000 2.549 285 S HA 0.873 5.334 4.470 -0.015 0.000 0.280 285 S C -3.138 171.526 174.600 0.106 0.000 1.109 285 S CA -1.439 56.809 58.200 0.080 0.000 0.905 285 S CB 3.228 66.423 63.200 -0.009 0.000 1.081 285 S HN 0.567 nan 8.310 nan 0.000 0.477 286 P HA 0.170 nan 4.420 nan 0.000 0.274 286 P C -1.107 176.295 177.300 0.171 0.000 1.231 286 P CA -0.329 62.865 63.100 0.157 0.000 0.790 286 P CB 0.557 32.216 31.700 -0.067 0.000 0.951 287 Q N 1.292 121.213 119.800 0.201 0.000 2.279 287 Q HA 0.507 4.838 4.340 -0.015 0.000 0.256 287 Q C -0.265 175.929 176.000 0.323 0.000 0.937 287 Q CA -0.289 55.656 55.803 0.237 0.000 0.933 287 Q CB 0.574 29.443 28.738 0.218 0.000 1.189 287 Q HN 0.673 nan 8.270 nan 0.000 0.417 288 G N 1.428 110.392 108.800 0.273 0.000 3.222 288 G HA2 0.862 4.813 3.960 -0.015 0.000 0.263 288 G HA3 0.862 4.813 3.960 -0.015 0.000 0.263 288 G C -0.540 174.358 174.900 -0.004 0.000 1.312 288 G CA -0.250 44.914 45.100 0.107 0.000 0.934 288 G HN 0.982 nan 8.290 nan 0.000 0.577 289 G N -2.535 106.118 108.800 -0.244 0.000 2.325 289 G HA2 0.327 4.278 3.960 -0.015 0.000 0.285 289 G HA3 0.327 4.278 3.960 -0.015 0.000 0.285 289 G C -2.229 172.269 174.900 -0.670 0.000 1.303 289 G CA -0.676 44.311 45.100 -0.189 0.000 0.970 289 G HN 0.866 nan 8.290 nan 0.000 0.490 290 W N 0.340 121.553 121.300 -0.146 0.000 3.022 290 W HA 0.676 5.337 4.660 0.002 0.000 0.335 290 W C 0.003 176.450 176.519 -0.120 0.000 1.133 290 W CA -0.626 56.614 57.345 -0.174 0.000 1.219 290 W CB 1.939 31.302 29.460 -0.162 0.000 1.409 290 W HN 0.788 nan 8.180 nan 0.000 0.507 291 N N 1.035 119.770 118.700 0.059 0.000 2.545 291 N HA 0.790 5.521 4.740 -0.015 0.000 0.289 291 N C -1.619 173.961 175.510 0.117 0.000 1.279 291 N CA -1.027 52.041 53.050 0.029 0.000 0.824 291 N CB 1.686 40.132 38.487 -0.069 0.000 1.395 291 N HN 0.134 nan 8.380 nan 0.000 0.526 292 L N 0.853 122.127 121.223 0.084 0.000 2.356 292 L HA 0.528 4.859 4.340 -0.015 0.000 0.277 292 L C -0.744 176.202 176.870 0.127 0.000 0.996 292 L CA -0.389 54.531 54.840 0.132 0.000 0.822 292 L CB 1.762 43.872 42.059 0.084 0.000 1.256 292 L HN 0.479 nan 8.230 nan 0.000 0.413 293 S N 1.483 117.281 115.700 0.163 0.000 2.600 293 S HA 0.705 5.166 4.470 -0.015 0.000 0.300 293 S C -0.614 174.093 174.600 0.179 0.000 1.087 293 S CA -0.637 57.666 58.200 0.172 0.000 0.965 293 S CB 2.585 65.895 63.200 0.184 0.000 1.089 293 S HN 0.219 nan 8.310 nan 0.000 0.496 294 V N 2.606 122.647 119.914 0.212 0.000 2.459 294 V HA 0.311 4.422 4.120 -0.015 0.000 0.295 294 V C -0.810 175.437 176.094 0.254 0.000 1.029 294 V CA -0.786 61.636 62.300 0.203 0.000 0.874 294 V CB 1.084 33.034 31.823 0.212 0.000 0.985 294 V HN 0.848 nan 8.190 nan 0.000 0.438 295 Y N 4.270 124.633 120.300 0.105 0.000 2.632 295 Y HA 0.283 4.825 4.550 -0.014 0.000 0.329 295 Y C 1.288 177.236 175.900 0.080 0.000 1.174 295 Y CA -0.041 58.135 58.100 0.127 0.000 1.469 295 Y CB 0.966 39.435 38.460 0.014 0.000 1.242 295 Y HN 0.765 nan 8.280 nan 0.000 0.540 296 A N 4.561 127.230 122.820 -0.251 0.000 1.978 296 A HA -0.123 4.188 4.320 -0.015 0.000 0.220 296 A C 2.048 179.289 177.584 -0.571 0.000 1.170 296 A CA 1.724 53.594 52.037 -0.277 0.000 0.636 296 A CB -1.173 17.781 19.000 -0.076 0.000 0.810 296 A HN 1.064 nan 8.150 nan 0.000 0.448 297 G N -0.804 107.155 108.800 -1.402 0.000 3.233 297 G HA2 0.286 4.237 3.960 -0.015 0.000 0.227 297 G HA3 0.286 4.237 3.960 -0.015 0.000 0.227 297 G C 0.568 175.145 174.900 -0.539 0.000 1.175 297 G CA 0.637 45.158 45.100 -0.965 0.000 0.781 297 G HN 0.473 nan 8.290 nan 0.000 0.542 298 S N 0.330 115.780 115.700 -0.417 0.000 2.558 298 S HA 0.108 4.569 4.470 -0.015 0.000 0.293 298 S C 1.284 175.822 174.600 -0.104 0.000 1.292 298 S CA -0.119 58.024 58.200 -0.096 0.000 1.063 298 S CB 0.567 63.719 63.200 -0.080 0.000 0.831 298 S HN 0.194 nan 8.310 nan 0.000 0.499 299 K N 3.216 123.581 120.400 -0.059 0.000 2.417 299 K HA 0.164 4.475 4.320 -0.015 0.000 0.196 299 K C 0.022 176.580 176.600 -0.070 0.000 1.023 299 K CA 0.111 56.363 56.287 -0.059 0.000 1.122 299 K CB -0.396 32.082 32.500 -0.037 0.000 0.850 299 K HN 0.487 nan 8.250 nan 0.000 0.521 300 N N 0.595 119.236 118.700 -0.097 0.000 2.636 300 N HA 0.196 4.926 4.740 -0.015 0.000 0.287 300 N C 0.595 175.984 175.510 -0.201 0.000 1.817 300 N CA -0.005 52.976 53.050 -0.114 0.000 0.842 300 N CB 0.124 38.560 38.487 -0.085 0.000 1.353 300 N HN -0.081 nan 8.380 nan 0.000 0.500 301 L N -0.594 120.468 121.223 -0.268 0.000 2.042 301 L HA -0.159 4.172 4.340 -0.015 0.000 0.210 301 L C 1.405 177.769 176.870 -0.842 0.000 1.076 301 L CA 1.259 55.763 54.840 -0.559 0.000 0.749 301 L CB -0.052 41.735 42.059 -0.453 0.000 0.893 301 L HN 0.229 nan 8.230 nan 0.000 0.432 302 D N -0.011 120.152 120.400 -0.395 0.000 2.084 302 D HA -0.169 4.462 4.640 -0.015 0.000 0.194 302 D C 2.232 178.471 176.300 -0.102 0.000 0.990 302 D CA 1.620 55.520 54.000 -0.167 0.000 0.826 302 D CB -0.141 40.649 40.800 -0.017 0.000 0.971 302 D HN 0.305 nan 8.370 nan 0.000 0.453 303 A N 0.186 122.952 122.820 -0.091 0.000 1.972 303 A HA -0.130 4.181 4.320 -0.015 0.000 0.219 303 A C 2.376 179.929 177.584 -0.052 0.000 1.169 303 A CA 1.753 53.784 52.037 -0.010 0.000 0.635 303 A CB -0.429 18.579 19.000 0.014 0.000 0.810 303 A HN 0.158 nan 8.150 nan 0.000 0.446 304 S N -0.981 114.624 115.700 -0.158 0.000 2.368 304 S HA -0.112 4.349 4.470 -0.015 0.000 0.224 304 S C 1.817 176.422 174.600 0.009 0.000 1.029 304 S CA 1.388 59.512 58.200 -0.128 0.000 0.988 304 S CB -0.554 62.531 63.200 -0.191 0.000 0.838 304 S HN 0.658 nan 8.310 nan 0.000 0.462 305 Y N 1.873 122.188 120.300 0.026 0.000 2.165 305 Y HA -0.064 4.478 4.550 -0.015 0.000 0.286 305 Y C 2.699 178.618 175.900 0.031 0.000 1.155 305 Y CA 0.129 58.247 58.100 0.029 0.000 1.164 305 Y CB -1.337 37.139 38.460 0.026 0.000 0.978 305 Y HN 0.268 nan 8.280 nan 0.000 0.513 306 A N -0.556 122.379 122.820 0.193 0.000 1.930 306 A HA -0.179 4.131 4.320 -0.015 0.000 0.217 306 A C 2.177 179.788 177.584 0.045 0.000 1.175 306 A CA 1.248 53.392 52.037 0.179 0.000 0.627 306 A CB -1.304 17.823 19.000 0.211 0.000 0.815 306 A HN 0.436 nan 8.150 nan 0.000 0.443 307 F N 0.660 120.342 119.950 -0.447 0.000 2.134 307 F HA -0.156 4.355 4.527 -0.027 0.000 0.299 307 F C 2.220 177.846 175.800 -0.290 0.000 1.097 307 F CA 1.949 59.445 58.000 -0.840 0.000 1.264 307 F CB -0.238 38.252 39.000 -0.850 0.000 1.001 307 F HN 0.032 nan 8.300 nan 0.000 0.479 308 V N 0.989 120.872 119.914 -0.051 0.000 2.295 308 V HA -0.339 3.772 4.120 -0.015 0.000 0.246 308 V C 2.504 178.556 176.094 -0.071 0.000 1.049 308 V CA 2.332 64.595 62.300 -0.060 0.000 1.024 308 V CB -0.824 31.048 31.823 0.082 0.000 0.648 308 V HN 0.354 nan 8.190 nan 0.000 0.447 309 K N -0.620 119.791 120.400 0.019 0.000 2.063 309 K HA -0.277 4.034 4.320 -0.015 0.000 0.208 309 K C 2.285 178.911 176.600 0.044 0.000 1.048 309 K CA 2.275 58.594 56.287 0.055 0.000 0.928 309 K CB -0.428 32.139 32.500 0.113 0.000 0.713 309 K HN 0.543 nan 8.250 nan 0.000 0.442 310 Y N 1.001 121.261 120.300 -0.067 0.000 2.114 310 Y HA -0.212 4.324 4.550 -0.024 0.000 0.284 310 Y C 2.039 177.834 175.900 -0.175 0.000 1.143 310 Y CA 1.834 59.903 58.100 -0.052 0.000 1.135 310 Y CB -0.192 38.318 38.460 0.082 0.000 0.980 310 Y HN 0.030 nan 8.280 nan 0.000 0.499 311 M N 0.199 119.443 119.600 -0.593 0.000 2.358 311 M HA -0.119 4.352 4.480 -0.015 0.000 0.264 311 M C 1.975 178.077 176.300 -0.330 0.000 1.064 311 M CA 1.778 56.696 55.300 -0.638 0.000 1.093 311 M CB -1.409 30.769 32.600 -0.703 0.000 1.401 311 M HN 0.560 nan 8.290 nan 0.000 0.440 312 S N -1.049 114.530 115.700 -0.202 0.000 2.540 312 S HA 0.099 4.559 4.470 -0.015 0.000 0.218 312 S C 0.808 175.390 174.600 -0.030 0.000 0.977 312 S CA -0.286 57.882 58.200 -0.053 0.000 0.918 312 S CB -0.410 62.802 63.200 0.020 0.000 0.806 312 S HN 0.423 nan 8.310 nan 0.000 0.496 313 S N 1.108 116.745 115.700 -0.105 0.000 2.579 313 S HA 0.627 5.088 4.470 -0.015 0.000 0.275 313 S C 1.500 176.048 174.600 -0.086 0.000 1.345 313 S CA -0.246 57.911 58.200 -0.072 0.000 1.031 313 S CB 0.920 64.082 63.200 -0.063 0.000 0.892 313 S HN 0.545 nan 8.310 nan 0.000 0.529 314 A N 2.182 124.960 122.820 -0.071 0.000 1.948 314 A HA -0.183 4.128 4.320 -0.015 0.000 0.220 314 A C 2.204 179.740 177.584 -0.080 0.000 1.177 314 A CA 2.011 54.001 52.037 -0.079 0.000 0.636 314 A CB -0.954 18.006 19.000 -0.067 0.000 0.815 314 A HN 0.953 nan 8.150 nan 0.000 0.449 315 K N -0.618 119.741 120.400 -0.069 0.000 2.032 315 K HA -0.107 4.203 4.320 -0.015 0.000 0.209 315 K C 1.832 178.372 176.600 -0.099 0.000 1.048 315 K CA 1.734 57.983 56.287 -0.063 0.000 0.927 315 K CB -0.247 32.238 32.500 -0.025 0.000 0.712 315 K HN 0.282 nan 8.250 nan 0.000 0.441 316 V N 1.420 121.234 119.914 -0.166 0.000 2.453 316 V HA -0.199 3.912 4.120 -0.015 0.000 0.247 316 V C 2.251 178.259 176.094 -0.143 0.000 1.048 316 V CA 1.488 63.660 62.300 -0.213 0.000 1.049 316 V CB -0.365 31.200 31.823 -0.430 0.000 0.672 316 V HN 0.389 nan 8.190 nan 0.000 0.457 317 Q N -0.219 119.510 119.800 -0.118 0.000 2.124 317 Q HA -0.297 4.033 4.340 -0.015 0.000 0.202 317 Q C 2.321 178.256 176.000 -0.108 0.000 0.977 317 Q CA 1.934 57.684 55.803 -0.088 0.000 0.850 317 Q CB -0.199 28.495 28.738 -0.075 0.000 0.901 317 Q HN 0.715 nan 8.270 nan 0.000 0.429 318 Q N 0.992 120.726 119.800 -0.110 0.000 2.050 318 Q HA -0.223 4.108 4.340 -0.015 0.000 0.202 318 Q C 2.002 177.948 176.000 -0.091 0.000 0.980 318 Q CA 1.366 57.106 55.803 -0.105 0.000 0.840 318 Q CB 0.075 28.761 28.738 -0.086 0.000 0.898 318 Q HN 0.428 nan 8.270 nan 0.000 0.424 319 Q N -0.430 119.318 119.800 -0.087 0.000 2.096 319 Q HA -0.161 4.170 4.340 -0.015 0.000 0.204 319 Q C 2.090 178.024 176.000 -0.110 0.000 0.982 319 Q CA 2.033 57.786 55.803 -0.084 0.000 0.850 319 Q CB -0.118 28.573 28.738 -0.077 0.000 0.901 319 Q HN 0.426 nan 8.270 nan 0.000 0.422 320 T N 0.381 114.854 114.554 -0.135 0.000 2.720 320 T HA -0.153 4.188 4.350 -0.015 0.000 0.268 320 T C 1.949 176.573 174.700 -0.127 0.000 1.037 320 T CA 1.757 63.749 62.100 -0.181 0.000 1.144 320 T CB -0.431 68.342 68.868 -0.157 0.000 0.864 320 T HN 0.345 nan 8.240 nan 0.000 0.444 321 T N 1.973 116.470 114.554 -0.095 0.000 2.777 321 T HA -0.076 4.265 4.350 -0.015 0.000 0.266 321 T C 1.950 176.618 174.700 -0.053 0.000 1.040 321 T CA 1.159 63.217 62.100 -0.070 0.000 1.141 321 T CB -0.273 68.543 68.868 -0.087 0.000 0.868 321 T HN 0.535 nan 8.240 nan 0.000 0.444 322 E N 0.497 120.662 120.200 -0.059 0.000 2.153 322 E HA -0.095 4.246 4.350 -0.015 0.000 0.194 322 E C 2.219 178.795 176.600 -0.040 0.000 0.988 322 E CA 0.732 57.107 56.400 -0.041 0.000 0.811 322 E CB 0.102 29.777 29.700 -0.040 0.000 0.746 322 E HN 0.253 nan 8.360 nan 0.000 0.466 323 K N -0.327 120.035 120.400 -0.062 0.000 2.284 323 K HA 0.125 4.436 4.320 -0.015 0.000 0.198 323 K C 1.686 178.251 176.600 -0.058 0.000 1.048 323 K CA 0.524 56.773 56.287 -0.063 0.000 0.987 323 K CB 0.696 33.140 32.500 -0.094 0.000 0.800 323 K HN 0.168 nan 8.250 nan 0.000 0.486 324 L N -0.400 120.783 121.223 -0.066 0.000 3.128 324 L HA 0.132 4.462 4.340 -0.015 0.000 0.277 324 L C -0.007 176.852 176.870 -0.018 0.000 1.171 324 L CA -0.026 54.784 54.840 -0.050 0.000 1.008 324 L CB 0.485 42.488 42.059 -0.093 0.000 1.442 324 L HN -0.106 nan 8.230 nan 0.000 0.584 325 S N 1.129 116.820 115.700 -0.014 0.000 3.561 325 S HA -0.151 4.310 4.470 -0.015 0.000 0.318 325 S C 0.378 174.977 174.600 -0.002 0.000 1.181 325 S CA 0.418 58.625 58.200 0.012 0.000 0.916 325 S CB -1.772 61.459 63.200 0.051 0.000 0.966 325 S HN 0.265 nan 8.310 nan 0.000 0.550 326 L N 0.655 121.874 121.223 -0.008 0.000 2.417 326 L HA 0.347 4.678 4.340 -0.015 0.000 0.268 326 L C 0.533 177.416 176.870 0.021 0.000 1.158 326 L CA -0.599 54.251 54.840 0.016 0.000 0.819 326 L CB 0.234 42.332 42.059 0.066 0.000 1.112 326 L HN 0.087 nan 8.230 nan 0.000 0.458 327 L N 4.091 125.348 121.223 0.056 0.000 2.290 327 L HA 0.345 4.676 4.340 -0.015 0.000 0.284 327 L C -2.048 174.875 176.870 0.088 0.000 1.078 327 L CA -1.232 53.668 54.840 0.100 0.000 0.815 327 L CB 0.474 42.649 42.059 0.194 0.000 1.162 327 L HN 0.312 nan 8.230 nan 0.000 0.435 328 P HA 0.113 nan 4.420 nan 0.000 0.269 328 P C 0.524 177.917 177.300 0.156 0.000 1.215 328 P CA -0.235 62.832 63.100 -0.056 0.000 0.780 328 P CB 0.474 31.965 31.700 -0.349 0.000 0.898 329 T N -0.990 113.667 114.554 0.172 0.000 3.067 329 T HA 0.095 4.435 4.350 -0.015 0.000 0.257 329 T C 0.728 175.570 174.700 0.236 0.000 1.105 329 T CA 0.180 62.432 62.100 0.254 0.000 1.104 329 T CB -0.148 68.893 68.868 0.289 0.000 0.925 329 T HN 0.205 nan 8.240 nan 0.000 0.498 330 R N 2.663 123.221 120.500 0.096 0.000 2.248 330 R HA 0.273 4.604 4.340 -0.015 0.000 0.328 330 R C 1.839 178.209 176.300 0.118 0.000 1.067 330 R CA 0.305 56.378 56.100 -0.045 0.000 0.924 330 R CB 0.845 31.047 30.300 -0.165 0.000 1.013 330 R HN 0.474 nan 8.270 nan 0.000 0.454 331 T N -1.187 113.442 114.554 0.125 0.000 2.699 331 T HA -0.252 4.089 4.350 -0.015 0.000 0.268 331 T C 2.038 176.839 174.700 0.168 0.000 1.036 331 T CA 1.796 64.011 62.100 0.192 0.000 1.147 331 T CB -0.238 68.670 68.868 0.067 0.000 0.862 331 T HN 0.576 nan 8.240 nan 0.000 0.446 332 S N 1.314 117.045 115.700 0.051 0.000 2.400 332 S HA -0.094 4.367 4.470 -0.015 0.000 0.232 332 S C 2.030 176.637 174.600 0.011 0.000 1.025 332 S CA 1.141 59.353 58.200 0.020 0.000 0.993 332 S CB -1.127 62.060 63.200 -0.021 0.000 0.808 332 S HN 0.430 nan 8.310 nan 0.000 0.478 333 V N 0.326 120.221 119.914 -0.031 0.000 2.667 333 V HA -0.067 4.043 4.120 -0.015 0.000 0.252 333 V C 1.993 177.992 176.094 -0.158 0.000 1.065 333 V CA 1.332 63.554 62.300 -0.131 0.000 1.083 333 V CB -1.148 30.544 31.823 -0.219 0.000 0.692 333 V HN 0.528 nan 8.190 nan 0.000 0.468 334 Y N 0.020 120.315 120.300 -0.009 0.000 2.574 334 Y HA -0.038 4.504 4.550 -0.014 0.000 0.294 334 Y C 2.370 178.269 175.900 -0.001 0.000 1.142 334 Y CA 0.726 58.826 58.100 -0.000 0.000 1.314 334 Y CB 0.029 38.489 38.460 0.001 0.000 0.991 334 Y HN 0.257 nan 8.280 nan 0.000 0.555 335 E N -0.372 119.892 120.200 0.107 0.000 2.474 335 E HA 0.061 4.402 4.350 -0.015 0.000 0.194 335 E C 0.128 176.745 176.600 0.029 0.000 1.041 335 E CA 0.142 56.579 56.400 0.062 0.000 0.874 335 E CB 0.139 29.867 29.700 0.046 0.000 0.914 335 E HN 0.037 nan 8.360 nan 0.000 0.498 336 V N 3.639 123.558 119.914 0.007 0.000 2.479 336 V HA -0.008 4.103 4.120 -0.015 0.000 0.281 336 V C -1.395 174.699 176.094 0.001 0.000 1.031 336 V CA -0.709 61.586 62.300 -0.009 0.000 1.038 336 V CB 0.924 32.725 31.823 -0.036 0.000 0.981 336 V HN -0.009 nan 8.190 nan 0.000 0.478 337 P HA -0.208 nan 4.420 nan 0.000 0.216 337 P C 1.968 179.275 177.300 0.011 0.000 1.154 337 P CA 1.736 64.843 63.100 0.013 0.000 0.865 337 P CB 0.172 31.878 31.700 0.010 0.000 0.789 338 S N -1.334 114.365 115.700 -0.000 0.000 2.400 338 S HA -0.128 4.333 4.470 -0.015 0.000 0.232 338 S C 1.749 176.345 174.600 -0.006 0.000 1.025 338 S CA 1.509 59.707 58.200 -0.004 0.000 0.993 338 S CB -0.879 62.313 63.200 -0.014 0.000 0.808 338 S HN -0.102 nan 8.310 nan 0.000 0.478 339 V N 1.354 121.257 119.914 -0.018 0.000 2.500 339 V HA 0.184 4.295 4.120 -0.015 0.000 0.243 339 V C 2.867 178.980 176.094 0.032 0.000 1.039 339 V CA 1.175 63.457 62.300 -0.031 0.000 1.053 339 V CB -1.164 30.586 31.823 -0.122 0.000 0.695 339 V HN 0.554 nan 8.190 nan 0.000 0.463 340 A N -0.018 122.831 122.820 0.050 0.000 2.019 340 A HA -0.217 4.094 4.320 -0.015 0.000 0.219 340 A C 1.708 179.337 177.584 0.075 0.000 1.164 340 A CA 1.990 54.079 52.037 0.088 0.000 0.644 340 A CB -0.398 18.645 19.000 0.072 0.000 0.805 340 A HN 0.552 nan 8.150 nan 0.000 0.449 341 D N -0.958 119.474 120.400 0.054 0.000 2.349 341 D HA 0.047 4.678 4.640 -0.015 0.000 0.214 341 D C 0.253 176.587 176.300 0.056 0.000 1.063 341 D CA -0.093 53.937 54.000 0.050 0.000 0.847 341 D CB -0.452 40.370 40.800 0.036 0.000 0.933 341 D HN 0.600 nan 8.370 nan 0.000 0.513 342 N N 1.501 120.240 118.700 0.065 0.000 2.470 342 N HA -0.047 4.684 4.740 -0.015 0.000 0.268 342 N C 1.175 176.747 175.510 0.103 0.000 1.136 342 N CA -0.062 53.033 53.050 0.074 0.000 0.961 342 N CB 0.966 39.494 38.487 0.068 0.000 1.067 342 N HN -0.208 nan 8.380 nan 0.000 0.468 343 E N 3.328 123.588 120.200 0.101 0.000 2.152 343 E HA -0.123 4.218 4.350 -0.015 0.000 0.192 343 E C 1.317 178.017 176.600 0.166 0.000 0.983 343 E CA 0.955 57.422 56.400 0.113 0.000 0.818 343 E CB 0.003 29.753 29.700 0.084 0.000 0.758 343 E HN 0.778 nan 8.360 nan 0.000 0.467 344 M N 0.284 120.001 119.600 0.196 0.000 2.132 344 M HA -0.090 4.381 4.480 -0.015 0.000 0.263 344 M C 2.428 178.975 176.300 0.411 0.000 1.065 344 M CA 0.806 56.300 55.300 0.324 0.000 1.122 344 M CB -0.807 31.984 32.600 0.318 0.000 1.365 344 M HN -0.053 nan 8.290 nan 0.000 0.411 345 V N 0.503 120.586 119.914 0.281 0.000 2.343 345 V HA -0.277 3.834 4.120 -0.015 0.000 0.247 345 V C 2.324 178.557 176.094 0.230 0.000 1.051 345 V CA 1.625 64.088 62.300 0.271 0.000 1.036 345 V CB -0.724 31.221 31.823 0.203 0.000 0.654 345 V HN 0.462 nan 8.190 nan 0.000 0.451 346 K N -0.808 119.700 120.400 0.180 0.000 2.152 346 K HA -0.198 4.113 4.320 -0.015 0.000 0.206 346 K C 2.051 178.702 176.600 0.086 0.000 1.048 346 K CA 1.891 58.250 56.287 0.120 0.000 0.933 346 K CB -0.288 32.274 32.500 0.102 0.000 0.721 346 K HN 0.524 nan 8.250 nan 0.000 0.447 347 F N 0.235 120.193 119.950 0.013 0.000 2.118 347 F HA -0.061 4.456 4.527 -0.017 0.000 0.293 347 F C 1.722 177.454 175.800 -0.113 0.000 1.102 347 F CA 1.110 59.049 58.000 -0.102 0.000 1.247 347 F CB -0.249 38.610 39.000 -0.235 0.000 1.017 347 F HN -0.164 nan 8.300 nan 0.000 0.475 348 F N 1.026 120.859 119.950 -0.194 0.000 2.234 348 F HA -0.049 4.471 4.527 -0.012 0.000 0.299 348 F C 2.340 177.988 175.800 -0.253 0.000 1.087 348 F CA 1.442 59.275 58.000 -0.277 0.000 1.340 348 F CB -0.623 38.412 39.000 0.059 0.000 1.031 348 F HN -0.050 nan 8.300 nan 0.000 0.500 349 K N 0.893 121.309 120.400 0.026 0.000 2.002 349 K HA -0.114 4.197 4.320 -0.015 0.000 0.209 349 K C -0.885 175.616 176.600 -0.165 0.000 1.048 349 K CA 1.627 57.883 56.287 -0.050 0.000 0.930 349 K CB -1.651 30.795 32.500 -0.089 0.000 0.714 349 K HN 0.033 nan 8.250 nan 0.000 0.438 350 P HA -0.114 nan 4.420 nan 0.000 0.216 350 P C 0.823 177.970 177.300 -0.254 0.000 1.150 350 P CA 1.937 64.902 63.100 -0.226 0.000 0.837 350 P CB -0.142 31.420 31.700 -0.230 0.000 0.786 351 A N -0.734 121.848 122.820 -0.397 0.000 1.930 351 A HA -0.137 4.174 4.320 -0.015 0.000 0.217 351 A C 2.350 179.853 177.584 -0.136 0.000 1.175 351 A CA 1.567 53.401 52.037 -0.338 0.000 0.627 351 A CB -1.660 16.996 19.000 -0.573 0.000 0.815 351 A HN 0.031 nan 8.150 nan 0.000 0.443 352 V N 0.683 120.556 119.914 -0.069 0.000 2.407 352 V HA -0.237 3.874 4.120 -0.015 0.000 0.248 352 V C 2.076 178.152 176.094 -0.031 0.000 1.055 352 V CA 2.314 64.618 62.300 0.007 0.000 1.049 352 V CB -0.765 31.093 31.823 0.059 0.000 0.662 352 V HN 0.501 nan 8.190 nan 0.000 0.455 353 D N -0.268 120.085 120.400 -0.079 0.000 2.182 353 D HA -0.132 4.499 4.640 -0.015 0.000 0.201 353 D C 2.138 178.397 176.300 -0.068 0.000 0.986 353 D CA 0.982 54.934 54.000 -0.078 0.000 0.847 353 D CB -0.132 40.604 40.800 -0.107 0.000 0.942 353 D HN 0.269 nan 8.370 nan 0.000 0.467 354 K N 0.358 120.707 120.400 -0.084 0.000 2.400 354 K HA 0.214 4.524 4.320 -0.015 0.000 0.194 354 K C 0.429 176.975 176.600 -0.090 0.000 1.033 354 K CA -0.103 56.132 56.287 -0.088 0.000 1.021 354 K CB 0.178 32.617 32.500 -0.102 0.000 0.808 354 K HN 0.017 nan 8.250 nan 0.000 0.505 355 A N 1.379 124.164 122.820 -0.059 0.000 2.531 355 A HA 0.132 4.443 4.320 -0.015 0.000 0.236 355 A C 0.257 177.790 177.584 -0.085 0.000 1.062 355 A CA -0.170 51.838 52.037 -0.049 0.000 0.760 355 A CB 0.254 19.272 19.000 0.029 0.000 0.995 355 A HN -0.025 nan 8.150 nan 0.000 0.501 356 V N 3.158 122.966 119.914 -0.177 0.000 2.470 356 V HA 0.099 4.209 4.120 -0.015 0.000 0.276 356 V C 0.730 176.760 176.094 -0.107 0.000 1.040 356 V CA 0.006 62.146 62.300 -0.267 0.000 1.008 356 V CB 0.468 31.866 31.823 -0.709 0.000 0.990 356 V HN 0.996 nan 8.190 nan 0.000 0.477 357 E N 5.240 125.388 120.200 -0.086 0.000 2.343 357 E HA 0.362 4.702 4.350 -0.015 0.000 0.269 357 E C 0.346 176.798 176.600 -0.246 0.000 1.047 357 E CA -0.695 55.661 56.400 -0.072 0.000 0.874 357 E CB 0.787 30.503 29.700 0.026 0.000 1.033 357 E HN 0.759 nan 8.360 nan 0.000 0.409 358 R N 3.336 123.514 120.500 -0.538 0.000 2.607 358 R HA 0.529 4.860 4.340 -0.015 0.000 0.261 358 R C -2.399 173.363 176.300 -0.897 0.000 1.051 358 R CA -1.928 53.808 56.100 -0.606 0.000 1.110 358 R CB 0.487 30.467 30.300 -0.533 0.000 1.158 358 R HN 0.280 nan 8.270 nan 0.000 0.543 359 P HA 0.006 nan 4.420 nan 0.000 0.276 359 P C -1.131 175.932 177.300 -0.395 0.000 1.253 359 P CA -0.139 62.732 63.100 -0.381 0.000 0.766 359 P CB 0.154 31.764 31.700 -0.149 0.000 0.845 360 W N 6.105 127.438 121.300 0.055 0.000 1.864 360 W HA 0.322 4.973 4.660 -0.015 0.000 0.425 360 W C 0.716 177.291 176.519 0.093 0.000 0.791 360 W CA -0.710 56.671 57.345 0.061 0.000 1.650 360 W CB -0.442 29.055 29.460 0.063 0.000 1.791 360 W HN 0.250 nan 8.180 nan 0.000 0.266 361 I N -1.288 119.410 120.570 0.214 0.000 2.797 361 I HA 0.757 4.918 4.170 -0.015 0.000 0.307 361 I C 1.194 177.388 176.117 0.128 0.000 1.033 361 I CA -1.087 60.319 61.300 0.177 0.000 1.071 361 I CB 1.725 39.776 38.000 0.085 0.000 1.255 361 I HN 0.134 nan 8.210 nan 0.000 0.445 362 A N 2.533 125.432 122.820 0.131 0.000 1.986 362 A HA -0.169 4.141 4.320 -0.015 0.000 0.220 362 A C 1.695 179.269 177.584 -0.017 0.000 1.171 362 A CA 2.018 54.062 52.037 0.011 0.000 0.640 362 A CB -0.838 18.176 19.000 0.023 0.000 0.811 362 A HN 0.903 nan 8.150 nan 0.000 0.451 363 E N -0.534 119.652 120.200 -0.023 0.000 2.479 363 E HA 0.202 4.543 4.350 -0.015 0.000 0.193 363 E C 1.797 178.336 176.600 -0.101 0.000 1.049 363 E CA 0.428 56.786 56.400 -0.071 0.000 0.870 363 E CB -0.275 29.356 29.700 -0.114 0.000 0.944 363 E HN 0.512 nan 8.360 nan 0.000 0.492 364 G N 2.010 110.773 108.800 -0.061 0.000 2.440 364 G HA2 -0.384 3.567 3.960 -0.015 0.000 0.218 364 G HA3 -0.384 3.567 3.960 -0.015 0.000 0.218 364 G C 1.491 176.404 174.900 0.021 0.000 1.154 364 G CA 1.049 46.105 45.100 -0.074 0.000 0.767 364 G HN 0.416 nan 8.290 nan 0.000 0.552 365 N N 1.527 120.302 118.700 0.124 0.000 2.104 365 N HA -0.114 4.617 4.740 -0.015 0.000 0.190 365 N C 2.287 177.940 175.510 0.238 0.000 1.024 365 N CA 1.486 54.689 53.050 0.255 0.000 0.853 365 N CB -0.311 38.285 38.487 0.182 0.000 1.008 365 N HN 0.244 nan 8.380 nan 0.000 0.424 366 A N 0.931 123.795 122.820 0.073 0.000 2.209 366 A HA 0.103 4.414 4.320 -0.015 0.000 0.212 366 A C 2.261 179.842 177.584 -0.004 0.000 1.158 366 A CA 0.117 52.182 52.037 0.045 0.000 0.742 366 A CB -0.403 18.592 19.000 -0.007 0.000 0.790 366 A HN 0.359 nan 8.150 nan 0.000 0.472 367 L N -2.012 119.115 121.223 -0.159 0.000 2.362 367 L HA -0.099 4.232 4.340 -0.015 0.000 0.219 367 L C 1.900 178.686 176.870 -0.139 0.000 1.134 367 L CA 0.735 55.351 54.840 -0.374 0.000 0.807 367 L CB -0.425 41.183 42.059 -0.751 0.000 0.927 367 L HN 0.398 nan 8.230 nan 0.000 0.447 368 F N -0.056 119.983 119.950 0.148 0.000 2.335 368 F HA -0.089 4.430 4.527 -0.013 0.000 0.296 368 F C 2.551 178.461 175.800 0.183 0.000 1.091 368 F CA 0.830 58.951 58.000 0.202 0.000 1.399 368 F CB -0.199 38.925 39.000 0.207 0.000 1.067 368 F HN 0.004 nan 8.300 nan 0.000 0.520 369 E N 0.912 121.288 120.200 0.292 0.000 2.077 369 E HA -0.154 4.187 4.350 -0.015 0.000 0.193 369 E C -0.708 175.987 176.600 0.159 0.000 0.989 369 E CA 1.528 58.049 56.400 0.202 0.000 0.800 369 E CB -1.278 28.507 29.700 0.141 0.000 0.746 369 E HN 0.135 nan 8.360 nan 0.000 0.452 370 P HA -0.099 nan 4.420 nan 0.000 0.216 370 P C 1.154 178.488 177.300 0.056 0.000 1.153 370 P CA 1.263 64.419 63.100 0.094 0.000 0.848 370 P CB -0.017 31.756 31.700 0.122 0.000 0.787 371 I N -0.854 119.776 120.570 0.100 0.000 2.208 371 I HA -0.272 3.889 4.170 -0.015 0.000 0.245 371 I C 2.709 178.870 176.117 0.073 0.000 1.097 371 I CA 1.417 62.745 61.300 0.047 0.000 1.363 371 I CB -0.424 37.632 38.000 0.094 0.000 1.051 371 I HN -0.130 nan 8.210 nan 0.000 0.413 372 R N 1.276 121.867 120.500 0.152 0.000 2.094 372 R HA -0.204 4.127 4.340 -0.015 0.000 0.239 372 R C 2.343 178.691 176.300 0.080 0.000 1.137 372 R CA 1.736 57.925 56.100 0.149 0.000 0.943 372 R CB -0.295 30.111 30.300 0.177 0.000 0.850 372 R HN 0.325 nan 8.270 nan 0.000 0.433 373 L N 0.415 121.669 121.223 0.051 0.000 2.046 373 L HA -0.200 4.130 4.340 -0.015 0.000 0.208 373 L C 2.710 179.555 176.870 -0.041 0.000 1.077 373 L CA 1.090 55.936 54.840 0.010 0.000 0.747 373 L CB -0.524 41.536 42.059 0.003 0.000 0.896 373 L HN 0.286 nan 8.230 nan 0.000 0.432 374 Q N -0.589 119.160 119.800 -0.085 0.000 2.123 374 Q HA -0.185 4.145 4.340 -0.015 0.000 0.199 374 Q C 2.134 178.005 176.000 -0.216 0.000 0.966 374 Q CA 1.437 57.104 55.803 -0.226 0.000 0.845 374 Q CB -0.348 28.163 28.738 -0.377 0.000 0.907 374 Q HN 0.525 nan 8.270 nan 0.000 0.439 375 M N 0.329 119.913 119.600 -0.026 0.000 2.117 375 M HA -0.156 4.315 4.480 -0.015 0.000 0.262 375 M C 2.012 178.336 176.300 0.040 0.000 1.065 375 M CA 1.765 57.121 55.300 0.092 0.000 1.114 375 M CB -0.104 32.564 32.600 0.114 0.000 1.361 375 M HN 0.175 nan 8.290 nan 0.000 0.408 376 A N 0.804 123.639 122.820 0.025 0.000 1.883 376 A HA -0.199 4.112 4.320 -0.015 0.000 0.217 376 A C 1.736 179.313 177.584 -0.011 0.000 1.186 376 A CA 2.118 54.167 52.037 0.020 0.000 0.624 376 A CB -0.966 18.049 19.000 0.025 0.000 0.822 376 A HN 0.638 nan 8.150 nan 0.000 0.444 377 N N -0.026 118.647 118.700 -0.044 0.000 2.270 377 N HA -0.078 4.653 4.740 -0.015 0.000 0.181 377 N C 1.646 177.112 175.510 -0.074 0.000 1.016 377 N CA 1.358 54.370 53.050 -0.062 0.000 0.870 377 N CB -0.460 37.977 38.487 -0.084 0.000 0.979 377 N HN 0.273 nan 8.380 nan 0.000 0.431 378 V N 1.554 121.410 119.914 -0.097 0.000 2.307 378 V HA -0.136 3.974 4.120 -0.015 0.000 0.245 378 V C 2.332 178.416 176.094 -0.017 0.000 1.045 378 V CA 1.132 63.389 62.300 -0.071 0.000 1.024 378 V CB -0.456 31.330 31.823 -0.062 0.000 0.651 378 V HN 0.222 nan 8.190 nan 0.000 0.449 379 L N 0.782 122.006 121.223 0.002 0.000 2.131 379 L HA -0.127 4.204 4.340 -0.015 0.000 0.210 379 L C 2.503 179.370 176.870 -0.006 0.000 1.092 379 L CA 1.780 56.623 54.840 0.004 0.000 0.759 379 L CB -0.560 41.506 42.059 0.012 0.000 0.903 379 L HN 0.553 nan 8.230 nan 0.000 0.435 380 S N -1.137 114.557 115.700 -0.010 0.000 2.528 380 S HA 0.135 4.595 4.470 -0.015 0.000 0.219 380 S C 1.551 176.142 174.600 -0.014 0.000 0.985 380 S CA 0.415 58.609 58.200 -0.010 0.000 0.914 380 S CB 0.503 63.698 63.200 -0.009 0.000 0.776 380 S HN 0.519 nan 8.310 nan 0.000 0.526 381 G N 1.139 109.927 108.800 -0.020 0.000 2.157 381 G HA2 -0.216 3.735 3.960 -0.015 0.000 0.239 381 G HA3 -0.216 3.735 3.960 -0.015 0.000 0.239 381 G C 0.633 175.516 174.900 -0.028 0.000 0.982 381 G CA 0.323 45.410 45.100 -0.022 0.000 0.650 381 G HN 0.456 nan 8.290 nan 0.000 0.527 382 E N 0.007 120.186 120.200 -0.034 0.000 2.285 382 E HA 0.066 4.407 4.350 -0.015 0.000 0.194 382 E C 0.729 177.297 176.600 -0.052 0.000 0.997 382 E CA 1.289 57.666 56.400 -0.037 0.000 0.845 382 E CB 0.211 29.891 29.700 -0.035 0.000 0.782 382 E HN 0.499 nan 8.360 nan 0.000 0.491 383 T N 0.658 115.170 114.554 -0.070 0.000 2.921 383 T HA 0.229 4.569 4.350 -0.015 0.000 0.297 383 T C -0.269 174.371 174.700 -0.101 0.000 1.013 383 T CA -0.694 61.348 62.100 -0.098 0.000 0.990 383 T CB 2.050 70.832 68.868 -0.143 0.000 1.023 383 T HN 0.035 nan 8.240 nan 0.000 0.447 384 S N 3.025 118.673 115.700 -0.087 0.000 2.585 384 S HA 0.276 4.737 4.470 -0.015 0.000 0.273 384 S C -1.815 172.726 174.600 -0.098 0.000 1.339 384 S CA -0.973 57.187 58.200 -0.067 0.000 1.028 384 S CB 0.726 63.900 63.200 -0.043 0.000 0.906 384 S HN 0.318 nan 8.310 nan 0.000 0.528 385 P HA -0.122 nan 4.420 nan 0.000 0.216 385 P C 0.862 178.159 177.300 -0.004 0.000 1.150 385 P CA 1.471 64.573 63.100 0.002 0.000 0.843 385 P CB -0.048 31.713 31.700 0.101 0.000 0.787 386 D N -0.866 119.532 120.400 -0.004 0.000 2.084 386 D HA -0.193 4.437 4.640 -0.015 0.000 0.194 386 D C 2.024 178.300 176.300 -0.040 0.000 0.990 386 D CA 1.077 55.076 54.000 -0.001 0.000 0.826 386 D CB -0.369 40.430 40.800 -0.002 0.000 0.971 386 D HN 0.148 nan 8.370 nan 0.000 0.453 387 E N -0.485 119.671 120.200 -0.073 0.000 2.110 387 E HA -0.199 4.142 4.350 -0.015 0.000 0.193 387 E C 1.972 178.474 176.600 -0.163 0.000 0.988 387 E CA 0.907 57.249 56.400 -0.097 0.000 0.804 387 E CB -0.121 29.523 29.700 -0.092 0.000 0.745 387 E HN 0.301 nan 8.360 nan 0.000 0.458 388 A N 1.290 123.944 122.820 -0.278 0.000 1.902 388 A HA -0.138 4.173 4.320 -0.015 0.000 0.217 388 A C 2.388 179.744 177.584 -0.380 0.000 1.181 388 A CA 1.928 53.646 52.037 -0.531 0.000 0.623 388 A CB -0.738 17.598 19.000 -1.107 0.000 0.818 388 A HN 0.400 nan 8.150 nan 0.000 0.443 389 A N -0.201 122.545 122.820 -0.123 0.000 1.877 389 A HA 0.169 4.480 4.320 -0.015 0.000 0.216 389 A C 2.526 180.107 177.584 -0.005 0.000 1.186 389 A CA 2.138 54.241 52.037 0.110 0.000 0.620 389 A CB -1.063 18.045 19.000 0.181 0.000 0.822 389 A HN 1.075 nan 8.150 nan 0.000 0.443 390 A N 0.270 123.069 122.820 -0.035 0.000 1.902 390 A HA -0.206 4.105 4.320 -0.015 0.000 0.217 390 A C 1.925 179.469 177.584 -0.066 0.000 1.181 390 A CA 1.883 53.896 52.037 -0.039 0.000 0.623 390 A CB -0.656 18.324 19.000 -0.033 0.000 0.818 390 A HN 0.538 nan 8.150 nan 0.000 0.443 391 N N -0.134 118.508 118.700 -0.096 0.000 2.120 391 N HA -0.101 4.629 4.740 -0.015 0.000 0.188 391 N C 1.739 177.174 175.510 -0.126 0.000 1.024 391 N CA 1.944 54.933 53.050 -0.102 0.000 0.852 391 N CB -0.877 37.535 38.487 -0.124 0.000 1.003 391 N HN 0.523 nan 8.380 nan 0.000 0.424 392 T N -0.165 114.288 114.554 -0.168 0.000 2.746 392 T HA -0.069 4.271 4.350 -0.015 0.000 0.267 392 T C 1.946 176.388 174.700 -0.429 0.000 1.039 392 T CA 1.407 63.332 62.100 -0.292 0.000 1.142 392 T CB -0.763 67.957 68.868 -0.247 0.000 0.866 392 T HN 0.375 nan 8.240 nan 0.000 0.444 393 G N 1.788 110.436 108.800 -0.254 0.000 2.446 393 G HA2 -0.251 3.700 3.960 -0.015 0.000 0.217 393 G HA3 -0.251 3.700 3.960 -0.015 0.000 0.217 393 G C 1.313 176.182 174.900 -0.053 0.000 1.168 393 G CA 1.022 46.031 45.100 -0.152 0.000 0.771 393 G HN 0.368 nan 8.290 nan 0.000 0.551 394 D N 0.974 121.348 120.400 -0.044 0.000 2.123 394 D HA -0.053 4.577 4.640 -0.015 0.000 0.196 394 D C 2.815 179.129 176.300 0.023 0.000 0.992 394 D CA 1.297 55.296 54.000 -0.003 0.000 0.833 394 D CB -0.493 40.298 40.800 -0.014 0.000 0.954 394 D HN 0.309 nan 8.370 nan 0.000 0.455 395 A N 0.195 123.018 122.820 0.006 0.000 1.902 395 A HA -0.201 4.110 4.320 -0.015 0.000 0.217 395 A C 1.999 179.708 177.584 0.207 0.000 1.181 395 A CA 1.007 53.089 52.037 0.075 0.000 0.623 395 A CB -0.881 18.155 19.000 0.060 0.000 0.818 395 A HN 0.183 nan 8.150 nan 0.000 0.443 396 Y N 0.052 120.332 120.300 -0.033 0.000 2.181 396 Y HA -0.127 4.413 4.550 -0.016 0.000 0.288 396 Y C 2.570 178.436 175.900 -0.056 0.000 1.146 396 Y CA 1.149 59.209 58.100 -0.066 0.000 1.164 396 Y CB -0.807 37.609 38.460 -0.074 0.000 0.982 396 Y HN 0.308 nan 8.280 nan 0.000 0.515 397 R N 0.142 120.735 120.500 0.156 0.000 2.120 397 R HA -0.145 4.186 4.340 -0.015 0.000 0.234 397 R C 2.195 178.538 176.300 0.072 0.000 1.123 397 R CA 1.252 57.414 56.100 0.104 0.000 0.975 397 R CB -0.187 30.167 30.300 0.090 0.000 0.866 397 R HN 0.317 nan 8.270 nan 0.000 0.446 398 K N 0.176 120.614 120.400 0.064 0.000 2.057 398 K HA -0.120 4.190 4.320 -0.015 0.000 0.206 398 K C 1.924 178.542 176.600 0.030 0.000 1.050 398 K CA 0.963 57.277 56.287 0.044 0.000 0.935 398 K CB -0.067 32.458 32.500 0.041 0.000 0.715 398 K HN 0.011 nan 8.250 nan 0.000 0.439 399 L N 0.600 121.835 121.223 0.020 0.000 2.093 399 L HA -0.053 4.278 4.340 -0.015 0.000 0.208 399 L C 0.877 177.716 176.870 -0.051 0.000 1.085 399 L CA 1.466 56.290 54.840 -0.025 0.000 0.755 399 L CB -0.224 41.794 42.059 -0.069 0.000 0.904 399 L HN 0.070 nan 8.230 nan 0.000 0.435 400 L N 0.164 121.350 121.223 -0.061 0.000 2.371 400 L HA 0.222 4.553 4.340 -0.015 0.000 0.262 400 L C 1.091 178.018 176.870 0.094 0.000 1.054 400 L CA -0.425 54.381 54.840 -0.057 0.000 0.924 400 L CB 0.679 42.516 42.059 -0.370 0.000 1.295 400 L HN -0.047 nan 8.230 nan 0.000 0.441 401 K N 0.573 121.026 120.400 0.089 0.000 2.283 401 K HA -0.061 4.250 4.320 -0.015 0.000 0.202 401 K C 0.463 177.131 176.600 0.113 0.000 1.048 401 K CA 0.980 57.321 56.287 0.089 0.000 0.948 401 K CB 0.226 32.761 32.500 0.060 0.000 0.742 401 K HN 0.550 nan 8.250 nan 0.000 0.458 402 D N -0.649 119.848 120.400 0.163 0.000 2.368 402 D HA 0.020 4.651 4.640 -0.015 0.000 0.218 402 D C -0.192 176.175 176.300 0.111 0.000 1.112 402 D CA 0.024 54.094 54.000 0.117 0.000 0.834 402 D CB 0.089 40.936 40.800 0.077 0.000 0.953 402 D HN 0.133 nan 8.370 nan 0.000 0.505 403 Y N 1.188 121.497 120.300 0.015 0.000 2.323 403 Y HA 0.384 4.925 4.550 -0.015 0.000 0.331 403 Y C 1.256 177.172 175.900 0.026 0.000 1.092 403 Y CA -0.635 57.477 58.100 0.019 0.000 1.150 403 Y CB 1.013 39.486 38.460 0.023 0.000 1.200 403 Y HN -0.236 nan 8.280 nan 0.000 0.472 404 K N 0.000 120.467 120.400 0.112 0.000 2.780 404 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 404 K CA 0.000 56.338 56.287 0.086 0.000 0.838 404 K CB 0.000 32.521 32.500 0.036 0.000 1.064 404 K HN 0.000 nan 8.250 nan 0.000 0.543