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 1xdy_1_G DATA FIRST_RESID 20 DATA SEQUENCE LEFSKPAAWQ NNLPLTPADK VSGYNNFYEF GLDKADPAAN AGSLKTDPWT DATA SEQUENCE LKISGEVAKP LTLDHDDLTR RFPLEERIYR MRCVEAWSMV VPWIGFPLHK DATA SEQUENCE LLALAEPTSN AKYVAFETIY APEQMPGQQD RFIGGGLKYP YVEGLRLDEA DATA SEQUENCE MHPLTLMTVG VYGKALPPQN GAPVRLIVPW KYGFKGIKSI VSIKLTRERP DATA SEQUENCE PTTWNLAAPD EYGFYANVNP YVDHPRWSQA TERFIGSGXX XXXXRQPTLL DATA SEQUENCE FNGYADQVAS LYRGLDL 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 20 L HA 0.000 nan 4.340 nan 0.000 0.249 20 L C 0.000 176.983 176.870 0.188 0.000 1.165 20 L CA 0.000 54.930 54.840 0.151 0.000 0.813 20 L CB 0.000 42.131 42.059 0.120 0.000 0.961 21 E N 1.333 121.615 120.200 0.138 0.000 2.202 21 E HA 0.727 5.077 4.350 0.000 0.000 0.272 21 E C -1.140 175.551 176.600 0.151 0.000 0.951 21 E CA -0.709 55.707 56.400 0.027 0.000 0.813 21 E CB 2.062 31.748 29.700 -0.022 0.000 1.151 21 E HN 0.127 nan 8.360 nan 0.000 0.398 22 F N -1.253 118.727 119.950 0.050 0.000 2.641 22 F HA 0.530 5.057 4.527 0.000 0.000 0.308 22 F C -0.353 175.481 175.800 0.056 0.000 1.105 22 F CA -1.184 56.851 58.000 0.059 0.000 0.964 22 F CB 0.813 39.848 39.000 0.058 0.000 1.294 22 F HN 0.385 nan 8.300 nan 0.000 0.442 23 S N 0.868 116.716 115.700 0.246 0.000 2.686 23 S HA 0.610 5.080 4.470 0.000 0.000 0.270 23 S C -0.602 174.157 174.600 0.265 0.000 1.194 23 S CA -0.938 57.361 58.200 0.166 0.000 0.990 23 S CB 1.369 64.650 63.200 0.135 0.000 1.029 23 S HN 0.742 nan 8.310 nan 0.000 0.560 24 K N 1.185 121.694 120.400 0.182 0.000 2.877 24 K HA 0.326 4.646 4.320 0.000 0.000 0.176 24 K C -2.874 173.811 176.600 0.142 0.000 1.075 24 K CA -1.575 54.824 56.287 0.188 0.000 0.939 24 K CB 0.745 33.336 32.500 0.153 0.000 1.237 24 K HN 0.418 nan 8.250 nan 0.000 0.607 25 P HA -0.160 nan 4.420 nan 0.000 0.259 25 P C 0.603 177.903 177.300 0.001 0.000 1.163 25 P CA 0.340 63.498 63.100 0.096 0.000 0.760 25 P CB 0.841 32.667 31.700 0.210 0.000 0.762 26 A N 4.781 127.567 122.820 -0.056 0.000 2.024 26 A HA -0.181 4.139 4.320 0.000 0.000 0.220 26 A C 2.118 179.595 177.584 -0.178 0.000 1.164 26 A CA 1.951 53.942 52.037 -0.077 0.000 0.643 26 A CB -1.212 17.747 19.000 -0.068 0.000 0.806 26 A HN 0.558 nan 8.150 nan 0.000 0.451 27 A N -1.557 121.020 122.820 -0.405 0.000 2.019 27 A HA -0.095 4.226 4.320 0.000 0.000 0.219 27 A C 1.781 178.942 177.584 -0.705 0.000 1.164 27 A CA 1.187 52.784 52.037 -0.733 0.000 0.644 27 A CB -0.708 17.567 19.000 -1.209 0.000 0.805 27 A HN 0.818 nan 8.150 nan 0.000 0.449 28 W N -2.100 119.271 121.300 0.119 0.000 3.103 28 W HA 0.348 5.008 4.660 0.000 0.000 0.325 28 W C 0.879 177.449 176.519 0.085 0.000 1.170 28 W CA -0.369 57.057 57.345 0.134 0.000 1.712 28 W CB 0.496 30.009 29.460 0.089 0.000 1.068 28 W HN 0.121 nan 8.180 nan 0.000 0.592 29 Q N 2.705 122.609 119.800 0.173 0.000 2.835 29 Q HA 0.101 4.441 4.340 0.000 0.000 0.235 29 Q C -0.110 175.941 176.000 0.084 0.000 1.313 29 Q CA 0.021 55.894 55.803 0.117 0.000 1.053 29 Q CB -0.812 27.973 28.738 0.078 0.000 1.443 29 Q HN 0.345 nan 8.270 nan 0.000 0.576 30 N N -0.288 118.476 118.700 0.107 0.000 2.620 30 N HA 0.327 5.067 4.740 0.000 0.000 0.307 30 N C -0.288 175.254 175.510 0.053 0.000 1.316 30 N CA -0.650 52.445 53.050 0.076 0.000 0.931 30 N CB 0.475 39.022 38.487 0.099 0.000 1.116 30 N HN 0.115 nan 8.380 nan 0.000 0.573 31 N N -1.011 117.712 118.700 0.038 0.000 2.571 31 N HA 0.219 4.959 4.740 0.000 0.000 0.298 31 N C -0.922 174.597 175.510 0.015 0.000 1.671 31 N CA -0.183 52.883 53.050 0.026 0.000 0.900 31 N CB 0.510 39.008 38.487 0.018 0.000 1.365 31 N HN 0.404 nan 8.380 nan 0.000 0.493 32 L N 2.206 123.441 121.223 0.021 0.000 2.456 32 L HA 0.193 4.533 4.340 0.000 0.000 0.272 32 L C -1.526 175.344 176.870 0.001 0.000 1.189 32 L CA -1.149 53.687 54.840 -0.006 0.000 0.846 32 L CB -0.081 41.985 42.059 0.012 0.000 1.111 32 L HN -0.085 nan 8.230 nan 0.000 0.475 33 P HA 0.048 nan 4.420 nan 0.000 0.262 33 P C -0.472 176.912 177.300 0.141 0.000 1.199 33 P CA 0.113 63.225 63.100 0.019 0.000 0.763 33 P CB 0.426 32.099 31.700 -0.045 0.000 0.790 34 L N 2.727 124.045 121.223 0.157 0.000 2.472 34 L HA 0.221 4.562 4.340 0.000 0.000 0.260 34 L C 1.240 178.267 176.870 0.262 0.000 1.209 34 L CA -0.037 54.918 54.840 0.192 0.000 0.817 34 L CB -0.024 42.115 42.059 0.133 0.000 1.106 34 L HN 0.306 nan 8.230 nan 0.000 0.479 35 T N 1.944 116.611 114.554 0.189 0.000 2.767 35 T HA 0.284 4.634 4.350 0.000 0.000 0.288 35 T C -2.304 172.449 174.700 0.089 0.000 0.963 35 T CA -1.062 61.063 62.100 0.041 0.000 1.019 35 T CB 1.316 70.143 68.868 -0.068 0.000 0.923 35 T HN 0.313 nan 8.240 nan 0.000 0.468 36 P HA 0.046 nan 4.420 nan 0.000 0.264 36 P C 0.446 177.636 177.300 -0.183 0.000 1.179 36 P CA -0.016 63.040 63.100 -0.073 0.000 0.763 36 P CB 0.424 32.065 31.700 -0.099 0.000 0.806 37 A N 3.540 126.041 122.820 -0.531 0.000 1.978 37 A HA -0.245 4.075 4.320 0.000 0.000 0.220 37 A C 1.671 179.073 177.584 -0.304 0.000 1.170 37 A CA 2.297 53.892 52.037 -0.735 0.000 0.636 37 A CB -1.434 16.872 19.000 -1.156 0.000 0.810 37 A HN 0.719 nan 8.150 nan 0.000 0.448 38 D N -0.705 119.556 120.400 -0.231 0.000 2.219 38 D HA -0.139 4.501 4.640 0.000 0.000 0.205 38 D C 1.760 178.001 176.300 -0.099 0.000 0.970 38 D CA 1.378 55.294 54.000 -0.141 0.000 0.851 38 D CB -0.120 40.608 40.800 -0.121 0.000 0.943 38 D HN 0.465 nan 8.370 nan 0.000 0.488 39 K N 0.235 120.569 120.400 -0.109 0.000 2.211 39 K HA 0.062 4.382 4.320 0.000 0.000 0.201 39 K C 2.050 178.625 176.600 -0.041 0.000 1.052 39 K CA 0.309 56.538 56.287 -0.096 0.000 0.973 39 K CB 0.222 32.615 32.500 -0.178 0.000 0.766 39 K HN 0.049 nan 8.250 nan 0.000 0.466 40 V N 1.087 120.980 119.914 -0.035 0.000 2.407 40 V HA -0.176 3.944 4.120 0.000 0.000 0.248 40 V C 1.490 177.613 176.094 0.049 0.000 1.055 40 V CA 1.765 64.077 62.300 0.020 0.000 1.049 40 V CB -0.069 31.769 31.823 0.025 0.000 0.662 40 V HN 0.186 nan 8.190 nan 0.000 0.455 41 S N -0.648 115.059 115.700 0.011 0.000 2.554 41 S HA 0.295 4.765 4.470 0.000 0.000 0.226 41 S C 1.447 176.052 174.600 0.008 0.000 0.980 41 S CA 0.529 58.741 58.200 0.020 0.000 0.939 41 S CB 0.944 64.142 63.200 -0.003 0.000 0.832 41 S HN 0.637 nan 8.310 nan 0.000 0.486 42 G N -0.334 108.474 108.800 0.013 0.000 2.945 42 G HA2 0.199 4.159 3.960 0.000 0.000 0.225 42 G HA3 0.199 4.159 3.960 0.000 0.000 0.225 42 G C -0.261 174.664 174.900 0.041 0.000 1.046 42 G CA -0.082 45.023 45.100 0.009 0.000 0.842 42 G HN 0.450 nan 8.290 nan 0.000 0.543 43 Y N 1.998 122.231 120.300 -0.112 0.000 2.555 43 Y HA 0.543 5.094 4.550 0.000 0.000 0.326 43 Y C -0.823 175.002 175.900 -0.125 0.000 0.984 43 Y CA -1.082 56.905 58.100 -0.189 0.000 1.298 43 Y CB 0.521 38.782 38.460 -0.331 0.000 1.094 43 Y HN 0.100 nan 8.280 nan 0.000 0.500 44 N N 2.599 121.224 118.700 -0.125 0.000 2.357 44 N HA 0.425 5.165 4.740 0.000 0.000 0.284 44 N C -1.907 173.673 175.510 0.117 0.000 1.236 44 N CA -1.161 51.925 53.050 0.060 0.000 0.774 44 N CB 1.190 39.760 38.487 0.137 0.000 1.534 44 N HN 0.331 nan 8.380 nan 0.000 0.478 45 N N 0.759 119.609 118.700 0.250 0.000 2.524 45 N HA 0.422 5.163 4.740 0.000 0.000 0.261 45 N C -1.807 173.926 175.510 0.373 0.000 0.998 45 N CA -0.289 52.964 53.050 0.339 0.000 0.915 45 N CB 0.844 39.497 38.487 0.277 0.000 1.187 45 N HN 0.524 nan 8.380 nan 0.000 0.507 46 F N 2.975 123.138 119.950 0.355 0.000 3.159 46 F HA 0.118 4.645 4.527 0.000 0.000 0.394 46 F C -0.238 175.846 175.800 0.474 0.000 1.214 46 F CA -0.610 57.590 58.000 0.333 0.000 1.241 46 F CB 0.417 39.596 39.000 0.299 0.000 2.238 46 F HN 0.416 nan 8.300 nan 0.000 0.658 47 Y N 1.068 121.642 120.300 0.457 0.000 2.298 47 Y HA -0.218 4.332 4.550 0.000 0.000 0.287 47 Y C 1.901 177.871 175.900 0.117 0.000 1.164 47 Y CA 1.370 59.652 58.100 0.302 0.000 1.229 47 Y CB -0.539 38.140 38.460 0.365 0.000 0.977 47 Y HN 0.501 nan 8.280 nan 0.000 0.538 48 E N -1.153 119.147 120.200 0.168 0.000 2.331 48 E HA -0.151 4.199 4.350 0.000 0.000 0.199 48 E C 0.801 176.931 176.600 -0.785 0.000 1.008 48 E CA 1.083 57.183 56.400 -0.501 0.000 0.843 48 E CB -0.401 28.922 29.700 -0.629 0.000 0.761 48 E HN 0.454 nan 8.360 nan 0.000 0.507 49 F N -0.747 119.069 119.950 -0.223 0.000 2.698 49 F HA 0.411 4.939 4.527 0.000 0.000 0.304 49 F C 0.639 176.369 175.800 -0.118 0.000 1.108 49 F CA 0.072 57.942 58.000 -0.216 0.000 1.263 49 F CB 1.187 40.008 39.000 -0.299 0.000 1.013 49 F HN -0.047 nan 8.300 nan 0.000 0.532 50 G N 0.341 109.147 108.800 0.010 0.000 2.770 50 G HA2 -0.137 3.823 3.960 0.000 0.000 0.686 50 G HA3 -0.137 3.823 3.960 0.000 0.000 0.686 50 G C 0.241 175.060 174.900 -0.136 0.000 1.180 50 G CA -0.916 44.148 45.100 -0.058 0.000 0.767 50 G HN 0.124 nan 8.290 nan 0.000 0.646 51 L N 0.172 121.192 121.223 -0.338 0.000 2.275 51 L HA 0.051 4.392 4.340 0.000 0.000 0.215 51 L C 1.073 177.805 176.870 -0.231 0.000 1.119 51 L CA 0.778 55.285 54.840 -0.555 0.000 0.790 51 L CB -0.443 41.252 42.059 -0.605 0.000 0.919 51 L HN 0.473 nan 8.230 nan 0.000 0.443 52 D N 0.021 120.349 120.400 -0.121 0.000 2.339 52 D HA 0.053 4.693 4.640 0.000 0.000 0.245 52 D C 1.138 177.381 176.300 -0.094 0.000 1.115 52 D CA -0.233 53.713 54.000 -0.089 0.000 0.917 52 D CB 0.870 41.633 40.800 -0.062 0.000 1.192 52 D HN -0.214 nan 8.370 nan 0.000 0.428 53 K N 0.964 121.249 120.400 -0.191 0.000 2.211 53 K HA -0.111 4.209 4.320 0.000 0.000 0.204 53 K C 1.324 177.802 176.600 -0.203 0.000 1.047 53 K CA 0.799 56.878 56.287 -0.347 0.000 0.935 53 K CB -0.184 31.863 32.500 -0.755 0.000 0.728 53 K HN 0.443 nan 8.250 nan 0.000 0.452 54 A N 0.611 123.359 122.820 -0.121 0.000 2.220 54 A HA -0.005 4.315 4.320 0.000 0.000 0.211 54 A C 1.410 178.970 177.584 -0.041 0.000 1.176 54 A CA 0.342 52.339 52.037 -0.067 0.000 0.834 54 A CB 0.098 19.068 19.000 -0.051 0.000 0.868 54 A HN 0.070 nan 8.150 nan 0.000 0.488 55 D N 0.974 121.357 120.400 -0.029 0.000 2.092 55 D HA -0.103 4.537 4.640 0.000 0.000 0.193 55 D C -0.528 175.772 176.300 0.001 0.000 0.994 55 D CA 1.572 55.569 54.000 -0.004 0.000 0.828 55 D CB -1.475 39.331 40.800 0.010 0.000 0.963 55 D HN 0.274 nan 8.370 nan 0.000 0.450 56 P HA -0.119 nan 4.420 nan 0.000 0.214 56 P C 1.205 178.414 177.300 -0.153 0.000 1.163 56 P CA 2.132 65.203 63.100 -0.048 0.000 0.889 56 P CB -0.103 31.667 31.700 0.117 0.000 0.790 57 A N -0.418 122.357 122.820 -0.076 0.000 2.024 57 A HA -0.077 4.243 4.320 0.000 0.000 0.220 57 A C 2.126 179.653 177.584 -0.095 0.000 1.164 57 A CA 1.954 53.941 52.037 -0.083 0.000 0.643 57 A CB -1.420 17.553 19.000 -0.046 0.000 0.806 57 A HN 0.235 nan 8.150 nan 0.000 0.451 58 A N -1.443 121.329 122.820 -0.080 0.000 2.308 58 A HA 0.197 4.518 4.320 0.000 0.000 0.217 58 A C 1.237 178.782 177.584 -0.065 0.000 1.216 58 A CA 0.529 52.529 52.037 -0.063 0.000 0.864 58 A CB 0.017 18.994 19.000 -0.038 0.000 0.902 58 A HN 0.490 nan 8.150 nan 0.000 0.499 59 N N -1.233 117.404 118.700 -0.104 0.000 2.129 59 N HA 0.125 4.865 4.740 0.000 0.000 0.222 59 N C 1.283 176.674 175.510 -0.198 0.000 1.303 59 N CA 0.825 53.845 53.050 -0.050 0.000 0.897 59 N CB 0.422 38.968 38.487 0.099 0.000 1.093 59 N HN 0.322 nan 8.380 nan 0.000 0.501 60 A N 0.730 123.194 122.820 -0.594 0.000 2.167 60 A HA 0.232 4.552 4.320 0.000 0.000 0.214 60 A C 2.132 179.480 177.584 -0.393 0.000 1.151 60 A CA 1.211 52.623 52.037 -1.042 0.000 0.735 60 A CB -0.683 17.608 19.000 -1.182 0.000 0.802 60 A HN 0.236 nan 8.150 nan 0.000 0.467 61 G N 0.570 109.242 108.800 -0.214 0.000 2.462 61 G HA2 -0.199 3.762 3.960 0.000 0.000 0.220 61 G HA3 -0.199 3.762 3.960 0.000 0.000 0.220 61 G C 1.584 176.455 174.900 -0.049 0.000 1.121 61 G CA 1.355 46.392 45.100 -0.105 0.000 0.758 61 G HN 0.872 nan 8.290 nan 0.000 0.559 62 S N -0.425 115.262 115.700 -0.021 0.000 2.754 62 S HA 0.320 4.790 4.470 0.000 0.000 0.223 62 S C 0.552 175.194 174.600 0.070 0.000 0.951 62 S CA -0.346 57.871 58.200 0.028 0.000 0.954 62 S CB 0.023 63.247 63.200 0.039 0.000 0.780 62 S HN 0.124 nan 8.310 nan 0.000 0.509 63 L N 2.686 123.955 121.223 0.077 0.000 2.298 63 L HA 0.548 4.888 4.340 0.000 0.000 0.284 63 L C -1.143 175.797 176.870 0.117 0.000 1.013 63 L CA -0.455 54.472 54.840 0.146 0.000 0.824 63 L CB 1.320 43.524 42.059 0.243 0.000 1.221 63 L HN 0.187 nan 8.230 nan 0.000 0.418 64 K N 1.889 122.367 120.400 0.130 0.000 2.248 64 K HA 0.320 4.641 4.320 0.000 0.000 0.281 64 K C 0.977 177.704 176.600 0.211 0.000 1.054 64 K CA -0.337 56.019 56.287 0.114 0.000 0.903 64 K CB 0.808 33.354 32.500 0.076 0.000 1.077 64 K HN 0.589 nan 8.250 nan 0.000 0.474 65 T N -2.399 112.234 114.554 0.133 0.000 3.060 65 T HA -0.029 4.322 4.350 0.000 0.000 0.249 65 T C 0.904 175.617 174.700 0.021 0.000 1.079 65 T CA 0.099 62.281 62.100 0.137 0.000 1.013 65 T CB -0.014 68.810 68.868 -0.075 0.000 0.975 65 T HN 0.541 nan 8.240 nan 0.000 0.518 66 D N 2.826 123.159 120.400 -0.112 0.000 2.096 66 D HA 0.029 4.669 4.640 0.000 0.000 0.207 66 D C -1.508 174.773 176.300 -0.032 0.000 0.976 66 D CA 0.200 53.986 54.000 -0.357 0.000 0.875 66 D CB -0.653 40.003 40.800 -0.240 0.000 1.009 66 D HN 0.272 nan 8.370 nan 0.000 0.449 67 P HA 0.011 nan 4.420 nan 0.000 0.264 67 P C -0.751 176.702 177.300 0.254 0.000 1.229 67 P CA 0.109 63.293 63.100 0.140 0.000 0.780 67 P CB -0.150 31.599 31.700 0.082 0.000 0.808 68 W N 3.454 124.822 121.300 0.113 0.000 2.915 68 W HA 0.351 5.012 4.660 0.000 0.000 0.337 68 W C -1.369 175.229 176.519 0.132 0.000 1.102 68 W CA -0.461 56.965 57.345 0.135 0.000 1.224 68 W CB 2.803 32.382 29.460 0.199 0.000 1.416 68 W HN 0.087 nan 8.180 nan 0.000 0.503 69 T N 5.995 120.425 114.554 -0.208 0.000 2.809 69 T HA 0.395 4.745 4.350 0.000 0.000 0.284 69 T C -0.821 173.861 174.700 -0.029 0.000 0.992 69 T CA -0.451 61.618 62.100 -0.051 0.000 0.957 69 T CB 1.033 69.844 68.868 -0.095 0.000 0.942 69 T HN 0.333 nan 8.240 nan 0.000 0.439 70 L N 4.070 125.410 121.223 0.195 0.000 2.316 70 L HA 0.581 4.921 4.340 0.000 0.000 0.280 70 L C -0.341 176.622 176.870 0.154 0.000 1.006 70 L CA -0.754 54.230 54.840 0.241 0.000 0.836 70 L CB 0.981 43.253 42.059 0.354 0.000 1.221 70 L HN 0.477 nan 8.230 nan 0.000 0.418 71 K N 5.577 126.039 120.400 0.105 0.000 2.213 71 K HA 0.476 4.796 4.320 0.000 0.000 0.270 71 K C -0.874 175.766 176.600 0.067 0.000 1.002 71 K CA -0.662 55.669 56.287 0.075 0.000 0.868 71 K CB 1.093 33.618 32.500 0.042 0.000 1.093 71 K HN 0.470 nan 8.250 nan 0.000 0.454 72 I N 4.300 124.908 120.570 0.064 0.000 2.321 72 I HA 0.207 4.378 4.170 0.000 0.000 0.291 72 I C 0.310 176.443 176.117 0.027 0.000 0.998 72 I CA -0.051 61.275 61.300 0.043 0.000 1.227 72 I CB 0.499 38.536 38.000 0.062 0.000 1.368 72 I HN 0.823 nan 8.210 nan 0.000 0.466 73 S N 3.878 119.582 115.700 0.008 0.000 2.998 73 S HA 0.964 5.435 4.470 0.000 0.000 0.321 73 S C 0.121 174.720 174.600 -0.002 0.000 1.171 73 S CA -0.145 58.059 58.200 0.007 0.000 0.882 73 S CB 1.694 64.899 63.200 0.007 0.000 1.301 73 S HN 1.216 nan 8.310 nan 0.000 0.629 74 G N 0.853 109.654 108.800 0.001 0.000 2.542 74 G HA2 -0.140 3.821 3.960 0.000 0.000 0.235 74 G HA3 -0.140 3.821 3.960 0.000 0.000 0.235 74 G C -0.415 174.489 174.900 0.007 0.000 1.286 74 G CA 0.228 45.329 45.100 0.001 0.000 0.904 74 G HN 1.013 nan 8.290 nan 0.000 0.577 75 E N 0.167 120.373 120.200 0.011 0.000 2.574 75 E HA 0.443 4.793 4.350 0.000 0.000 0.306 75 E C 0.238 176.847 176.600 0.015 0.000 1.166 75 E CA 0.391 56.800 56.400 0.015 0.000 1.263 75 E CB -0.360 29.353 29.700 0.021 0.000 1.078 75 E HN 0.685 nan 8.360 nan 0.000 0.481 76 V N 0.509 120.432 119.914 0.015 0.000 3.040 76 V HA 0.580 4.701 4.120 0.000 0.000 0.312 76 V C 0.677 176.783 176.094 0.019 0.000 1.115 76 V CA -0.126 62.186 62.300 0.019 0.000 0.998 76 V CB 2.062 33.897 31.823 0.021 0.000 1.042 76 V HN 0.381 nan 8.190 nan 0.000 0.433 77 A N 2.028 124.861 122.820 0.022 0.000 2.197 77 A HA 0.321 4.641 4.320 0.000 0.000 0.210 77 A C 0.797 178.393 177.584 0.021 0.000 1.180 77 A CA 0.357 52.405 52.037 0.020 0.000 0.846 77 A CB 0.179 19.190 19.000 0.019 0.000 0.884 77 A HN 0.671 nan 8.150 nan 0.000 0.487 78 K N 1.287 121.703 120.400 0.026 0.000 3.098 78 K HA 0.233 4.554 4.320 0.000 0.000 0.170 78 K C -3.021 173.599 176.600 0.032 0.000 1.106 78 K CA -1.647 54.656 56.287 0.028 0.000 0.864 78 K CB 1.488 34.006 32.500 0.030 0.000 1.047 78 K HN 0.211 nan 8.250 nan 0.000 0.609 79 P HA -0.005 nan 4.420 nan 0.000 0.266 79 P C -0.419 176.903 177.300 0.036 0.000 1.193 79 P CA 0.166 63.285 63.100 0.031 0.000 0.770 79 P CB 0.731 32.445 31.700 0.023 0.000 0.836 80 L N -1.570 119.681 121.223 0.047 0.000 2.671 80 L HA 0.802 5.142 4.340 0.000 0.000 0.259 80 L C -1.125 175.785 176.870 0.065 0.000 1.021 80 L CA -0.816 54.055 54.840 0.052 0.000 0.871 80 L CB 1.971 44.065 42.059 0.057 0.000 1.472 80 L HN 0.343 nan 8.230 nan 0.000 0.410 81 T N 1.114 115.707 114.554 0.066 0.000 2.881 81 T HA 0.760 5.111 4.350 0.000 0.000 0.290 81 T C -1.159 173.599 174.700 0.096 0.000 1.000 81 T CA -0.330 61.819 62.100 0.081 0.000 0.978 81 T CB 1.195 70.099 68.868 0.061 0.000 0.997 81 T HN 0.522 nan 8.240 nan 0.000 0.443 82 L N 4.652 125.957 121.223 0.137 0.000 2.344 82 L HA 0.623 4.963 4.340 0.000 0.000 0.272 82 L C 0.346 177.325 176.870 0.181 0.000 1.035 82 L CA -0.571 54.360 54.840 0.152 0.000 0.807 82 L CB 1.618 43.797 42.059 0.200 0.000 1.237 82 L HN 0.795 nan 8.230 nan 0.000 0.442 83 D N -1.982 118.517 120.400 0.164 0.000 2.549 83 D HA 0.173 4.813 4.640 0.000 0.000 0.270 83 D C 0.932 177.384 176.300 0.253 0.000 1.181 83 D CA -0.376 53.748 54.000 0.207 0.000 1.070 83 D CB 0.248 41.142 40.800 0.155 0.000 1.154 83 D HN 0.563 nan 8.370 nan 0.000 0.602 84 H N -0.927 118.273 119.070 0.217 0.000 2.387 84 H HA -0.125 4.431 4.556 0.000 0.000 0.299 84 H C 0.850 176.257 175.328 0.132 0.000 1.099 84 H CA 2.150 58.314 56.048 0.194 0.000 1.315 84 H CB 0.052 29.924 29.762 0.182 0.000 1.380 84 H HN 0.375 nan 8.280 nan 0.000 0.513 85 D N -0.149 120.281 120.400 0.049 0.000 2.149 85 D HA -0.117 4.523 4.640 0.000 0.000 0.201 85 D C 1.429 177.712 176.300 -0.028 0.000 0.972 85 D CA 1.087 55.078 54.000 -0.016 0.000 0.835 85 D CB -0.073 40.759 40.800 0.053 0.000 0.966 85 D HN 0.496 nan 8.370 nan 0.000 0.476 86 D N 1.109 121.517 120.400 0.013 0.000 2.123 86 D HA -0.115 4.525 4.640 0.000 0.000 0.196 86 D C 2.413 178.742 176.300 0.048 0.000 0.992 86 D CA 0.342 54.345 54.000 0.005 0.000 0.833 86 D CB -0.447 40.377 40.800 0.040 0.000 0.954 86 D HN 0.242 nan 8.370 nan 0.000 0.455 87 L N 0.436 121.711 121.223 0.086 0.000 2.051 87 L HA -0.211 4.129 4.340 0.000 0.000 0.214 87 L C 2.225 179.213 176.870 0.197 0.000 1.076 87 L CA 1.892 56.842 54.840 0.182 0.000 0.758 87 L CB -0.962 41.130 42.059 0.054 0.000 0.890 87 L HN 0.189 nan 8.230 nan 0.000 0.433 88 T N -4.563 110.023 114.554 0.053 0.000 3.069 88 T HA 0.181 4.531 4.350 0.000 0.000 0.252 88 T C 1.633 176.371 174.700 0.062 0.000 1.053 88 T CA -0.214 61.934 62.100 0.080 0.000 0.964 88 T CB 0.400 69.285 68.868 0.028 0.000 1.005 88 T HN 0.264 nan 8.240 nan 0.000 0.532 89 R N -0.256 120.250 120.500 0.011 0.000 2.350 89 R HA 0.390 4.730 4.340 0.000 0.000 0.199 89 R C 2.409 178.630 176.300 -0.133 0.000 0.876 89 R CA -0.586 55.493 56.100 -0.035 0.000 1.062 89 R CB 0.063 30.338 30.300 -0.040 0.000 1.263 89 R HN -0.033 nan 8.270 nan 0.000 0.641 90 R N 0.747 121.102 120.500 -0.242 0.000 2.113 90 R HA -0.064 4.276 4.340 0.000 0.000 0.244 90 R C 0.002 175.776 176.300 -0.876 0.000 1.142 90 R CA 1.560 57.285 56.100 -0.625 0.000 0.953 90 R CB -0.155 29.618 30.300 -0.878 0.000 0.860 90 R HN -0.008 nan 8.270 nan 0.000 0.438 91 F N 0.063 119.824 119.950 -0.316 0.000 2.561 91 F HA 0.425 4.952 4.527 0.000 0.000 0.321 91 F C -1.919 173.818 175.800 -0.106 0.000 1.065 91 F CA -3.127 54.699 58.000 -0.290 0.000 0.934 91 F CB 0.978 39.612 39.000 -0.609 0.000 1.215 91 F HN -0.107 nan 8.300 nan 0.000 0.471 92 P HA 0.146 nan 4.420 nan 0.000 0.271 92 P C -0.846 176.586 177.300 0.221 0.000 1.226 92 P CA -0.087 63.108 63.100 0.157 0.000 0.765 92 P CB 0.865 32.643 31.700 0.130 0.000 0.835 93 L N 3.869 125.231 121.223 0.232 0.000 2.371 93 L HA 0.270 4.610 4.340 0.000 0.000 0.272 93 L C 1.089 178.109 176.870 0.250 0.000 1.124 93 L CA 0.448 55.441 54.840 0.255 0.000 0.816 93 L CB -0.075 42.140 42.059 0.259 0.000 1.129 93 L HN 0.436 nan 8.230 nan 0.000 0.448 94 E N 1.129 121.438 120.200 0.183 0.000 2.317 94 E HA 0.399 4.749 4.350 0.000 0.000 0.270 94 E C -1.235 175.402 176.600 0.061 0.000 0.885 94 E CA -0.850 55.662 56.400 0.187 0.000 0.760 94 E CB 2.268 32.087 29.700 0.198 0.000 1.227 94 E HN 0.458 nan 8.360 nan 0.000 0.434 95 E N 2.389 122.648 120.200 0.098 0.000 2.200 95 E HA 0.234 4.584 4.350 0.000 0.000 0.283 95 E C -0.880 175.712 176.600 -0.014 0.000 1.015 95 E CA -0.464 55.896 56.400 -0.067 0.000 0.819 95 E CB 0.710 30.390 29.700 -0.033 0.000 1.081 95 E HN 0.311 nan 8.360 nan 0.000 0.397 96 R N 4.730 125.125 120.500 -0.176 0.000 2.513 96 R HA 0.411 4.751 4.340 0.000 0.000 0.301 96 R C -0.529 175.589 176.300 -0.303 0.000 0.968 96 R CA -0.714 55.225 56.100 -0.269 0.000 0.872 96 R CB 1.487 31.274 30.300 -0.855 0.000 1.177 96 R HN 0.558 nan 8.270 nan 0.000 0.444 97 I N 4.484 125.028 120.570 -0.043 0.000 2.291 97 I HA 0.248 4.418 4.170 0.000 0.000 0.292 97 I C -0.381 175.904 176.117 0.281 0.000 1.064 97 I CA -0.091 61.221 61.300 0.020 0.000 1.269 97 I CB 0.208 38.245 38.000 0.061 0.000 1.418 97 I HN 0.429 nan 8.210 nan 0.000 0.485 98 Y N 5.514 125.908 120.300 0.156 0.000 2.509 98 Y HA 0.526 5.076 4.550 0.001 0.000 0.341 98 Y C 0.340 176.389 175.900 0.248 0.000 1.038 98 Y CA -1.502 56.764 58.100 0.278 0.000 1.089 98 Y CB 1.954 40.590 38.460 0.293 0.000 1.241 98 Y HN 0.487 nan 8.280 nan 0.000 0.468 99 R N 1.983 122.769 120.500 0.476 0.000 2.500 99 R HA 0.527 4.867 4.340 0.000 0.000 0.275 99 R C -0.931 175.561 176.300 0.319 0.000 1.051 99 R CA -0.759 55.541 56.100 0.333 0.000 1.088 99 R CB 1.221 31.672 30.300 0.252 0.000 1.063 99 R HN 0.468 nan 8.270 nan 0.000 0.511 100 M N 2.423 122.178 119.600 0.259 0.000 2.190 100 M HA 0.280 4.760 4.480 0.000 0.000 0.312 100 M C -1.350 174.985 176.300 0.058 0.000 0.990 100 M CA -1.055 54.359 55.300 0.191 0.000 0.927 100 M CB 1.738 34.510 32.600 0.287 0.000 1.571 100 M HN 0.700 nan 8.290 nan 0.000 0.427 101 R N 4.122 124.607 120.500 -0.025 0.000 2.320 101 R HA 0.400 4.741 4.340 0.000 0.000 0.319 101 R C -1.193 174.992 176.300 -0.191 0.000 0.969 101 R CA -0.250 55.799 56.100 -0.084 0.000 0.857 101 R CB 0.524 30.842 30.300 0.030 0.000 1.160 101 R HN 0.805 nan 8.270 nan 0.000 0.491 102 C N 4.212 123.162 119.300 -0.583 0.000 2.605 102 C HA 0.214 4.674 4.460 0.000 0.000 0.404 102 C C 2.013 176.787 174.990 -0.360 0.000 1.284 102 C CA -0.508 58.123 59.018 -0.646 0.000 2.199 102 C CB 0.453 27.315 27.740 -1.463 0.000 2.647 102 C HN 0.839 nan 8.230 nan 0.000 0.604 103 V N 3.967 123.755 119.914 -0.210 0.000 2.828 103 V HA -0.113 4.007 4.120 0.000 0.000 0.260 103 V C 2.000 178.067 176.094 -0.046 0.000 1.101 103 V CA 2.324 64.431 62.300 -0.322 0.000 1.123 103 V CB -0.671 31.045 31.823 -0.178 0.000 0.704 103 V HN 0.986 nan 8.190 nan 0.000 0.493 104 E N 0.346 120.444 120.200 -0.169 0.000 2.512 104 E HA 0.335 4.685 4.350 0.000 0.000 0.195 104 E C 1.047 177.472 176.600 -0.291 0.000 1.083 104 E CA 0.527 56.756 56.400 -0.284 0.000 0.873 104 E CB -0.118 29.513 29.700 -0.115 0.000 0.897 104 E HN 0.681 nan 8.360 nan 0.000 0.514 105 A N 0.742 123.465 122.820 -0.161 0.000 3.095 105 A HA -0.129 4.191 4.320 0.000 0.000 0.248 105 A C -0.213 177.412 177.584 0.069 0.000 1.369 105 A CA 0.850 52.864 52.037 -0.039 0.000 0.843 105 A CB -2.403 16.576 19.000 -0.035 0.000 1.064 105 A HN 0.527 nan 8.150 nan 0.000 0.636 106 W N -0.945 120.368 121.300 0.022 0.000 2.882 106 W HA 0.811 5.471 4.660 0.000 0.000 0.345 106 W C -0.087 176.473 176.519 0.068 0.000 1.125 106 W CA -0.331 57.029 57.345 0.026 0.000 1.167 106 W CB 1.112 30.582 29.460 0.016 0.000 1.431 106 W HN 1.114 nan 8.180 nan 0.000 0.543 107 S N 1.213 117.134 115.700 0.368 0.000 2.607 107 S HA 0.829 5.299 4.470 0.000 0.000 0.273 107 S C -1.045 173.721 174.600 0.277 0.000 1.148 107 S CA -0.960 57.394 58.200 0.256 0.000 0.833 107 S CB 2.592 65.933 63.200 0.235 0.000 1.130 107 S HN 0.608 nan 8.310 nan 0.000 0.470 108 M N 0.687 120.449 119.600 0.271 0.000 2.704 108 M HA 0.639 5.119 4.480 0.000 0.000 0.284 108 M C -1.656 174.837 176.300 0.322 0.000 1.275 108 M CA -0.925 54.482 55.300 0.178 0.000 0.811 108 M CB 2.493 35.192 32.600 0.164 0.000 1.741 108 M HN 0.513 nan 8.290 nan 0.000 0.458 109 V N 1.967 122.048 119.914 0.279 0.000 2.447 109 V HA 0.513 4.633 4.120 0.000 0.000 0.292 109 V C -1.098 174.993 176.094 -0.006 0.000 1.021 109 V CA -0.645 61.782 62.300 0.210 0.000 0.850 109 V CB 1.863 33.849 31.823 0.272 0.000 1.005 109 V HN 0.580 nan 8.190 nan 0.000 0.426 110 V N 7.229 127.030 119.914 -0.188 0.000 2.540 110 V HA 0.520 4.640 4.120 0.000 0.000 0.302 110 V C -2.345 173.302 176.094 -0.745 0.000 1.035 110 V CA -1.921 60.007 62.300 -0.619 0.000 0.873 110 V CB 2.595 33.696 31.823 -1.203 0.000 0.992 110 V HN 0.705 nan 8.190 nan 0.000 0.428 111 P HA 0.211 nan 4.420 nan 0.000 0.234 111 P C -0.676 176.287 177.300 -0.561 0.000 1.799 111 P CA -0.385 62.365 63.100 -0.583 0.000 1.118 111 P CB 0.068 31.402 31.700 -0.610 0.000 1.827 112 W N 3.366 124.467 121.300 -0.331 0.000 1.992 112 W HA 0.412 5.073 4.660 0.000 0.000 0.360 112 W C 0.742 177.034 176.519 -0.379 0.000 1.369 112 W CA -0.411 56.739 57.345 -0.326 0.000 1.403 112 W CB 0.457 29.717 29.460 -0.334 0.000 1.215 112 W HN 0.128 nan 8.180 nan 0.000 0.643 113 I N 1.344 121.883 120.570 -0.051 0.000 2.586 113 I HA 0.655 4.826 4.170 0.000 0.000 0.288 113 I C 0.257 176.303 176.117 -0.118 0.000 1.147 113 I CA -0.405 60.780 61.300 -0.192 0.000 1.047 113 I CB 1.552 39.334 38.000 -0.364 0.000 1.244 113 I HN 0.610 nan 8.210 nan 0.000 0.429 114 G N 4.944 113.680 108.800 -0.107 0.000 2.341 114 G HA2 0.554 4.514 3.960 0.000 0.000 0.299 114 G HA3 0.554 4.514 3.960 0.000 0.000 0.299 114 G C -1.927 172.943 174.900 -0.049 0.000 1.274 114 G CA -0.645 44.370 45.100 -0.142 0.000 0.853 114 G HN 0.466 nan 8.290 nan 0.000 0.493 115 F N -0.691 119.183 119.950 -0.127 0.000 2.546 115 F HA 0.836 5.363 4.527 0.000 0.000 0.320 115 F C -2.488 173.162 175.800 -0.250 0.000 1.076 115 F CA -3.247 54.659 58.000 -0.157 0.000 0.928 115 F CB 1.653 40.554 39.000 -0.166 0.000 1.189 115 F HN 0.342 nan 8.300 nan 0.000 0.465 116 P HA -0.078 nan 4.420 nan 0.000 0.265 116 P C 0.643 177.786 177.300 -0.263 0.000 1.193 116 P CA -0.105 62.853 63.100 -0.236 0.000 0.765 116 P CB 1.331 32.823 31.700 -0.347 0.000 0.823 117 L N 4.216 125.329 121.223 -0.183 0.000 2.265 117 L HA -0.183 4.158 4.340 0.000 0.000 0.215 117 L C 2.373 179.227 176.870 -0.028 0.000 1.117 117 L CA 1.973 56.765 54.840 -0.080 0.000 0.782 117 L CB -1.671 40.395 42.059 0.012 0.000 0.914 117 L HN 0.516 nan 8.230 nan 0.000 0.441 118 H N -2.103 116.999 119.070 0.053 0.000 2.491 118 H HA -0.037 4.519 4.556 0.000 0.000 0.290 118 H C 1.904 177.260 175.328 0.046 0.000 1.050 118 H CA 1.408 57.488 56.048 0.052 0.000 1.309 118 H CB -0.537 29.255 29.762 0.050 0.000 1.392 118 H HN 0.327 nan 8.280 nan 0.000 0.554 119 K N 0.264 120.534 120.400 -0.217 0.000 2.148 119 K HA -0.011 4.309 4.320 0.000 0.000 0.204 119 K C 2.089 178.673 176.600 -0.026 0.000 1.050 119 K CA 1.111 57.370 56.287 -0.047 0.000 0.942 119 K CB -0.003 32.414 32.500 -0.137 0.000 0.724 119 K HN 0.334 nan 8.250 nan 0.000 0.446 120 L N 0.950 122.051 121.223 -0.202 0.000 2.095 120 L HA -0.072 4.268 4.340 0.000 0.000 0.204 120 L C 1.966 178.887 176.870 0.085 0.000 1.080 120 L CA 0.887 55.684 54.840 -0.071 0.000 0.759 120 L CB -0.004 42.015 42.059 -0.067 0.000 0.914 120 L HN 0.153 nan 8.230 nan 0.000 0.439 121 L N -0.152 121.115 121.223 0.073 0.000 2.201 121 L HA -0.145 4.195 4.340 0.000 0.000 0.212 121 L C 2.697 179.623 176.870 0.094 0.000 1.105 121 L CA 0.905 55.796 54.840 0.084 0.000 0.775 121 L CB -0.688 41.423 42.059 0.086 0.000 0.913 121 L HN 0.322 nan 8.230 nan 0.000 0.440 122 A N -0.266 122.624 122.820 0.117 0.000 2.066 122 A HA -0.052 4.268 4.320 0.000 0.000 0.218 122 A C 2.183 179.831 177.584 0.107 0.000 1.157 122 A CA 0.897 53.003 52.037 0.115 0.000 0.670 122 A CB -0.321 18.766 19.000 0.145 0.000 0.804 122 A HN 0.365 nan 8.150 nan 0.000 0.453 123 L N -1.463 119.839 121.223 0.131 0.000 2.270 123 L HA -0.020 4.320 4.340 0.000 0.000 0.210 123 L C 2.740 179.663 176.870 0.089 0.000 1.104 123 L CA 0.959 55.871 54.840 0.120 0.000 0.804 123 L CB -0.366 41.796 42.059 0.170 0.000 0.937 123 L HN 0.436 nan 8.230 nan 0.000 0.450 124 A N -0.693 122.179 122.820 0.087 0.000 2.132 124 A HA -0.007 4.313 4.320 0.000 0.000 0.213 124 A C 0.577 178.190 177.584 0.050 0.000 1.154 124 A CA -0.084 51.991 52.037 0.064 0.000 0.753 124 A CB -0.019 19.017 19.000 0.061 0.000 0.826 124 A HN 0.454 nan 8.150 nan 0.000 0.469 125 E N -0.035 120.197 120.200 0.054 0.000 2.811 125 E HA -0.123 4.228 4.350 0.000 0.000 0.150 125 E C -2.488 174.132 176.600 0.034 0.000 1.823 125 E CA 0.281 56.707 56.400 0.043 0.000 0.661 125 E CB -1.327 28.395 29.700 0.036 0.000 1.086 125 E HN 0.533 nan 8.360 nan 0.000 0.354 126 P HA -0.079 nan 4.420 nan 0.000 0.268 126 P C 0.473 177.786 177.300 0.021 0.000 1.204 126 P CA 0.181 63.297 63.100 0.026 0.000 0.768 126 P CB 0.854 32.570 31.700 0.026 0.000 0.842 127 T N -0.898 113.666 114.554 0.018 0.000 2.698 127 T HA 0.064 4.415 4.350 0.000 0.000 0.295 127 T C 1.570 176.278 174.700 0.012 0.000 1.007 127 T CA 0.226 62.335 62.100 0.015 0.000 0.980 127 T CB -0.273 68.603 68.868 0.014 0.000 1.036 127 T HN 0.415 nan 8.240 nan 0.000 0.526 128 S N 0.146 115.851 115.700 0.009 0.000 2.515 128 S HA -0.041 4.430 4.470 0.000 0.000 0.231 128 S C 1.376 175.981 174.600 0.008 0.000 0.987 128 S CA 0.134 58.338 58.200 0.006 0.000 0.936 128 S CB -0.575 62.628 63.200 0.005 0.000 0.766 128 S HN 0.712 nan 8.310 nan 0.000 0.528 129 N N 2.032 120.739 118.700 0.013 0.000 2.422 129 N HA 0.240 4.980 4.740 0.000 0.000 0.181 129 N C 0.489 176.014 175.510 0.025 0.000 1.080 129 N CA 0.584 53.645 53.050 0.018 0.000 0.893 129 N CB -0.054 38.444 38.487 0.019 0.000 0.973 129 N HN 0.564 nan 8.380 nan 0.000 0.456 130 A N 1.146 123.978 122.820 0.021 0.000 2.492 130 A HA 0.162 4.482 4.320 0.000 0.000 0.254 130 A C 1.044 178.633 177.584 0.009 0.000 1.091 130 A CA 0.268 52.321 52.037 0.027 0.000 0.768 130 A CB 0.512 19.525 19.000 0.022 0.000 1.028 130 A HN 0.085 nan 8.150 nan 0.000 0.498 131 K N 0.983 121.397 120.400 0.023 0.000 2.548 131 K HA 0.160 4.480 4.320 0.000 0.000 0.209 131 K C -0.935 175.494 176.600 -0.286 0.000 1.420 131 K CA 0.518 56.734 56.287 -0.118 0.000 0.985 131 K CB 0.613 33.057 32.500 -0.094 0.000 1.249 131 K HN 0.759 nan 8.250 nan 0.000 0.557 132 Y N -0.214 120.115 120.300 0.048 0.000 2.638 132 Y HA 0.437 4.987 4.550 0.000 0.000 0.339 132 Y C -0.430 175.495 175.900 0.041 0.000 1.084 132 Y CA -1.188 56.960 58.100 0.080 0.000 1.068 132 Y CB 1.873 40.379 38.460 0.077 0.000 1.294 132 Y HN -0.417 nan 8.280 nan 0.000 0.480 133 V N 1.449 121.508 119.914 0.241 0.000 2.531 133 V HA 0.809 4.930 4.120 0.000 0.000 0.301 133 V C -0.596 175.470 176.094 -0.047 0.000 1.034 133 V CA -0.935 61.356 62.300 -0.015 0.000 0.865 133 V CB 1.289 33.031 31.823 -0.134 0.000 0.995 133 V HN 0.844 nan 8.190 nan 0.000 0.424 134 A N 4.787 127.512 122.820 -0.160 0.000 2.317 134 A HA 0.947 5.267 4.320 0.000 0.000 0.327 134 A C -1.107 176.360 177.584 -0.195 0.000 1.178 134 A CA -0.278 51.737 52.037 -0.038 0.000 0.817 134 A CB 0.630 19.635 19.000 0.008 0.000 1.189 134 A HN 0.603 nan 8.150 nan 0.000 0.489 135 F N 0.180 120.175 119.950 0.074 0.000 2.556 135 F HA 0.688 5.215 4.527 0.000 0.000 0.327 135 F C 0.425 176.285 175.800 0.100 0.000 1.059 135 F CA -0.444 57.605 58.000 0.082 0.000 0.953 135 F CB 2.123 41.166 39.000 0.071 0.000 1.227 135 F HN 0.660 nan 8.300 nan 0.000 0.478 136 E N 0.420 120.807 120.200 0.312 0.000 2.290 136 E HA 0.388 4.738 4.350 0.000 0.000 0.274 136 E C -1.478 175.291 176.600 0.280 0.000 0.889 136 E CA -0.557 55.992 56.400 0.249 0.000 0.760 136 E CB 1.846 31.642 29.700 0.160 0.000 1.206 136 E HN 0.629 nan 8.360 nan 0.000 0.419 137 T N 3.459 118.199 114.554 0.311 0.000 2.899 137 T HA 0.266 4.616 4.350 0.000 0.000 0.284 137 T C 0.621 175.516 174.700 0.326 0.000 1.004 137 T CA -0.460 61.844 62.100 0.340 0.000 1.043 137 T CB 0.547 69.634 68.868 0.365 0.000 1.013 137 T HN 0.496 nan 8.240 nan 0.000 0.518 138 I N 2.155 122.941 120.570 0.361 0.000 2.752 138 I HA 0.090 4.260 4.170 0.000 0.000 0.287 138 I C -0.783 175.489 176.117 0.259 0.000 1.188 138 I CA -0.221 61.226 61.300 0.244 0.000 1.427 138 I CB 0.287 38.422 38.000 0.226 0.000 1.365 138 I HN 0.632 nan 8.210 nan 0.000 0.585 139 Y N 7.229 127.561 120.300 0.053 0.000 2.356 139 Y HA 0.606 5.157 4.550 0.000 0.000 0.334 139 Y C -0.347 175.543 175.900 -0.017 0.000 0.958 139 Y CA -0.625 57.492 58.100 0.028 0.000 1.196 139 Y CB 1.059 39.541 38.460 0.035 0.000 1.137 139 Y HN 0.577 nan 8.280 nan 0.000 0.485 140 A N 8.783 131.379 122.820 -0.373 0.000 3.300 140 A HA 0.333 4.653 4.320 0.000 0.000 0.300 140 A C -2.304 175.017 177.584 -0.438 0.000 1.099 140 A CA -1.116 50.724 52.037 -0.328 0.000 0.846 140 A CB 0.225 19.146 19.000 -0.131 0.000 1.255 140 A HN 0.622 nan 8.150 nan 0.000 0.519 141 P HA -0.227 nan 4.420 nan 0.000 0.218 141 P C 0.752 177.880 177.300 -0.287 0.000 1.146 141 P CA 1.363 64.174 63.100 -0.482 0.000 0.813 141 P CB 0.309 31.725 31.700 -0.473 0.000 0.778 142 E N -0.650 119.420 120.200 -0.217 0.000 2.516 142 E HA -0.098 4.252 4.350 0.000 0.000 0.199 142 E C 1.377 177.912 176.600 -0.109 0.000 1.069 142 E CA 0.546 56.866 56.400 -0.133 0.000 0.876 142 E CB -0.075 29.569 29.700 -0.092 0.000 0.843 142 E HN 0.497 nan 8.360 nan 0.000 0.530 143 Q N -0.908 118.809 119.800 -0.137 0.000 2.126 143 Q HA 0.263 4.604 4.340 0.000 0.000 0.233 143 Q C 0.009 175.927 176.000 -0.136 0.000 0.788 143 Q CA -0.033 55.726 55.803 -0.072 0.000 0.968 143 Q CB 1.028 29.761 28.738 -0.008 0.000 1.163 143 Q HN 0.085 nan 8.270 nan 0.000 0.471 144 M N 2.619 122.019 119.600 -0.334 0.000 2.065 144 M HA 0.261 4.741 4.480 0.000 0.000 0.332 144 M C -1.983 174.027 176.300 -0.483 0.000 0.988 144 M CA -2.020 52.892 55.300 -0.647 0.000 0.944 144 M CB 1.373 33.472 32.600 -0.836 0.000 1.357 144 M HN -0.147 nan 8.290 nan 0.000 0.388 145 P HA -0.168 nan 4.420 nan 0.000 0.217 145 P C 1.279 178.433 177.300 -0.243 0.000 1.148 145 P CA 1.697 64.668 63.100 -0.215 0.000 0.828 145 P CB 0.064 31.698 31.700 -0.110 0.000 0.783 146 G N 0.102 108.697 108.800 -0.341 0.000 2.443 146 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 146 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 146 G C 1.441 176.097 174.900 -0.406 0.000 1.131 146 G CA 0.193 45.109 45.100 -0.307 0.000 0.775 146 G HN 0.360 nan 8.290 nan 0.000 0.547 147 Q N -0.383 119.078 119.800 -0.566 0.000 2.466 147 Q HA 0.093 4.433 4.340 0.000 0.000 0.210 147 Q C 1.802 177.678 176.000 -0.206 0.000 0.961 147 Q CA 0.347 55.842 55.803 -0.514 0.000 0.953 147 Q CB 0.201 28.592 28.738 -0.580 0.000 1.011 147 Q HN 0.583 nan 8.270 nan 0.000 0.516 148 Q N -0.490 119.212 119.800 -0.163 0.000 2.288 148 Q HA 0.078 4.419 4.340 0.000 0.000 0.256 148 Q C -0.379 175.605 176.000 -0.026 0.000 0.835 148 Q CA 0.093 55.849 55.803 -0.079 0.000 0.958 148 Q CB 1.012 29.692 28.738 -0.096 0.000 1.125 148 Q HN 0.110 nan 8.270 nan 0.000 0.513 149 D N -0.071 120.316 120.400 -0.021 0.000 2.391 149 D HA 0.171 4.811 4.640 0.000 0.000 0.245 149 D C 0.872 177.209 176.300 0.062 0.000 1.069 149 D CA -0.390 53.626 54.000 0.027 0.000 0.831 149 D CB 0.998 41.818 40.800 0.033 0.000 1.204 149 D HN -0.212 nan 8.370 nan 0.000 0.503 150 R N 2.732 123.285 120.500 0.088 0.000 2.112 150 R HA -0.184 4.156 4.340 0.000 0.000 0.242 150 R C 1.753 178.120 176.300 0.111 0.000 1.137 150 R CA 1.315 57.478 56.100 0.105 0.000 0.944 150 R CB -0.916 29.449 30.300 0.108 0.000 0.857 150 R HN 0.601 nan 8.270 nan 0.000 0.435 151 F N 0.993 120.955 119.950 0.019 0.000 2.234 151 F HA -0.035 4.492 4.527 0.000 0.000 0.296 151 F C 2.082 177.871 175.800 -0.019 0.000 1.089 151 F CA 0.764 58.769 58.000 0.008 0.000 1.343 151 F CB 0.013 39.015 39.000 0.002 0.000 1.040 151 F HN -0.161 nan 8.300 nan 0.000 0.498 152 I N 0.353 120.957 120.570 0.057 0.000 2.614 152 I HA -0.113 4.057 4.170 0.000 0.000 0.258 152 I C 2.389 178.411 176.117 -0.158 0.000 1.189 152 I CA 1.382 62.656 61.300 -0.043 0.000 1.462 152 I CB -2.068 35.942 38.000 0.016 0.000 1.092 152 I HN 0.272 nan 8.210 nan 0.000 0.442 153 G N -0.754 107.994 108.800 -0.087 0.000 3.337 153 G HA2 0.328 4.288 3.960 0.000 0.000 0.246 153 G HA3 0.328 4.288 3.960 0.000 0.000 0.246 153 G C 1.346 176.307 174.900 0.102 0.000 1.131 153 G CA 0.362 45.485 45.100 0.038 0.000 0.773 153 G HN 0.474 nan 8.290 nan 0.000 0.544 154 G N -0.494 108.210 108.800 -0.161 0.000 2.175 154 G HA2 0.113 4.073 3.960 0.000 0.000 0.265 154 G HA3 0.113 4.073 3.960 0.000 0.000 0.265 154 G C 1.247 176.143 174.900 -0.007 0.000 0.979 154 G CA 0.986 46.023 45.100 -0.106 0.000 0.663 154 G HN 1.890 nan 8.290 nan 0.000 0.533 155 G N -1.293 107.514 108.800 0.012 0.000 2.176 155 G HA2 -0.190 3.770 3.960 0.000 0.000 0.252 155 G HA3 -0.190 3.770 3.960 0.000 0.000 0.252 155 G C 0.334 175.166 174.900 -0.113 0.000 1.024 155 G CA 0.564 45.661 45.100 -0.006 0.000 0.755 155 G HN 1.346 nan 8.290 nan 0.000 0.507 156 L N -0.418 120.679 121.223 -0.210 0.000 2.399 156 L HA 0.427 4.767 4.340 0.000 0.000 0.266 156 L C 1.030 177.581 176.870 -0.532 0.000 1.114 156 L CA -0.728 53.785 54.840 -0.545 0.000 0.804 156 L CB 1.154 42.693 42.059 -0.867 0.000 1.146 156 L HN 0.183 nan 8.230 nan 0.000 0.451 157 K N 2.436 122.557 120.400 -0.465 0.000 2.284 157 K HA 0.231 4.551 4.320 0.000 0.000 0.287 157 K C -1.151 175.248 176.600 -0.335 0.000 1.081 157 K CA -0.322 55.800 56.287 -0.275 0.000 0.910 157 K CB 0.316 32.702 32.500 -0.190 0.000 1.088 157 K HN 0.296 nan 8.250 nan 0.000 0.478 158 Y N 4.198 124.508 120.300 0.017 0.000 2.316 158 Y HA 0.238 4.789 4.550 0.001 0.000 0.324 158 Y C -1.317 174.591 175.900 0.013 0.000 1.267 158 Y CA -1.708 56.445 58.100 0.088 0.000 1.311 158 Y CB 0.271 38.856 38.460 0.207 0.000 1.267 158 Y HN 0.631 nan 8.280 nan 0.000 0.516 159 P HA -0.005 nan 4.420 nan 0.000 0.274 159 P C -1.284 176.170 177.300 0.257 0.000 1.256 159 P CA -0.360 62.972 63.100 0.386 0.000 0.795 159 P CB 0.679 32.562 31.700 0.304 0.000 1.038 160 Y N 0.459 120.886 120.300 0.213 0.000 2.442 160 Y HA 0.290 4.841 4.550 0.000 0.000 0.330 160 Y C 0.110 176.055 175.900 0.075 0.000 1.129 160 Y CA 0.494 58.633 58.100 0.064 0.000 1.365 160 Y CB 0.519 39.066 38.460 0.145 0.000 1.233 160 Y HN 0.166 nan 8.280 nan 0.000 0.529 161 V N 6.029 125.906 119.914 -0.062 0.000 2.962 161 V HA 0.642 4.762 4.120 0.000 0.000 0.313 161 V C -1.215 174.866 176.094 -0.022 0.000 1.099 161 V CA -0.381 61.944 62.300 0.042 0.000 0.971 161 V CB 2.100 33.928 31.823 0.008 0.000 1.028 161 V HN 0.843 nan 8.190 nan 0.000 0.430 162 E N 1.809 122.097 120.200 0.145 0.000 2.433 162 E HA 0.756 5.106 4.350 0.000 0.000 0.278 162 E C -0.636 176.132 176.600 0.280 0.000 0.976 162 E CA -0.140 56.340 56.400 0.134 0.000 0.793 162 E CB 2.217 31.970 29.700 0.089 0.000 1.311 162 E HN 1.077 nan 8.360 nan 0.000 0.460 163 G N 0.187 109.116 108.800 0.214 0.000 2.672 163 G HA2 0.773 4.733 3.960 0.000 0.000 0.292 163 G HA3 0.773 4.733 3.960 0.000 0.000 0.292 163 G C -1.450 173.594 174.900 0.240 0.000 1.375 163 G CA -0.467 44.851 45.100 0.364 0.000 0.890 163 G HN 0.231 nan 8.290 nan 0.000 0.476 164 L N 0.043 121.542 121.223 0.459 0.000 2.466 164 L HA 0.545 4.885 4.340 0.000 0.000 0.258 164 L C 0.230 177.423 176.870 0.539 0.000 0.973 164 L CA -0.986 54.085 54.840 0.385 0.000 0.826 164 L CB 2.723 44.973 42.059 0.318 0.000 1.372 164 L HN 0.491 nan 8.230 nan 0.000 0.409 165 R N 0.410 121.211 120.500 0.501 0.000 2.679 165 R HA 0.116 4.456 4.340 0.000 0.000 0.269 165 R C 0.919 177.300 176.300 0.135 0.000 1.076 165 R CA -0.363 55.860 56.100 0.204 0.000 1.160 165 R CB 0.765 31.208 30.300 0.238 0.000 1.054 165 R HN 0.523 nan 8.270 nan 0.000 0.507 166 L N 2.791 124.008 121.223 -0.010 0.000 2.042 166 L HA -0.216 4.124 4.340 0.000 0.000 0.210 166 L C 1.542 178.457 176.870 0.075 0.000 1.076 166 L CA 2.287 57.151 54.840 0.041 0.000 0.749 166 L CB -0.644 41.408 42.059 -0.012 0.000 0.893 166 L HN 0.816 nan 8.230 nan 0.000 0.432 167 D N -1.432 118.998 120.400 0.050 0.000 2.178 167 D HA -0.224 4.416 4.640 0.000 0.000 0.201 167 D C 1.720 178.107 176.300 0.145 0.000 0.980 167 D CA 1.521 55.553 54.000 0.055 0.000 0.842 167 D CB -0.504 40.292 40.800 -0.007 0.000 0.948 167 D HN 0.550 nan 8.370 nan 0.000 0.472 168 E N 0.410 120.744 120.200 0.224 0.000 2.072 168 E HA 0.000 4.351 4.350 0.000 0.000 0.190 168 E C 2.193 179.010 176.600 0.362 0.000 0.982 168 E CA 0.976 57.611 56.400 0.392 0.000 0.803 168 E CB -0.156 29.817 29.700 0.455 0.000 0.755 168 E HN 0.406 nan 8.360 nan 0.000 0.453 169 A N 0.885 123.861 122.820 0.261 0.000 2.066 169 A HA -0.080 4.241 4.320 0.000 0.000 0.218 169 A C 1.994 179.709 177.584 0.218 0.000 1.157 169 A CA 0.917 53.096 52.037 0.237 0.000 0.670 169 A CB -0.085 19.053 19.000 0.229 0.000 0.804 169 A HN 0.108 nan 8.150 nan 0.000 0.453 170 M N -0.573 119.146 119.600 0.199 0.000 2.502 170 M HA 0.081 4.561 4.480 0.000 0.000 0.243 170 M C 0.545 176.952 176.300 0.177 0.000 1.130 170 M CA 0.260 55.664 55.300 0.174 0.000 1.055 170 M CB -0.827 31.826 32.600 0.088 0.000 1.457 170 M HN 0.439 nan 8.290 nan 0.000 0.488 171 H N 3.547 122.701 119.070 0.140 0.000 2.928 171 H HA 0.028 4.584 4.556 0.000 0.000 0.338 171 H C -1.534 173.894 175.328 0.166 0.000 1.047 171 H CA -0.595 55.513 56.048 0.099 0.000 1.435 171 H CB 1.127 30.940 29.762 0.084 0.000 1.428 171 H HN 0.004 nan 8.280 nan 0.000 0.590 172 P HA -0.183 nan 4.420 nan 0.000 0.220 172 P C 1.512 178.995 177.300 0.304 0.000 1.144 172 P CA 0.704 63.967 63.100 0.273 0.000 0.800 172 P CB 0.428 32.230 31.700 0.170 0.000 0.772 173 L N -0.492 120.994 121.223 0.438 0.000 2.179 173 L HA 0.028 4.368 4.340 0.000 0.000 0.208 173 L C 1.066 177.954 176.870 0.030 0.000 1.096 173 L CA 1.329 56.204 54.840 0.058 0.000 0.779 173 L CB -1.860 40.146 42.059 -0.089 0.000 0.922 173 L HN -0.131 nan 8.230 nan 0.000 0.443 174 T N 2.844 117.494 114.554 0.161 0.000 2.758 174 T HA 0.271 4.622 4.350 0.000 0.000 0.281 174 T C -0.063 174.582 174.700 -0.093 0.000 0.963 174 T CA 0.196 62.298 62.100 0.004 0.000 1.201 174 T CB -0.585 68.337 68.868 0.090 0.000 0.906 174 T HN 0.169 nan 8.240 nan 0.000 0.528 175 L N 2.078 123.178 121.223 -0.205 0.000 2.386 175 L HA 0.699 5.040 4.340 0.000 0.000 0.271 175 L C -0.369 176.226 176.870 -0.458 0.000 0.993 175 L CA -1.210 53.443 54.840 -0.311 0.000 0.819 175 L CB 1.602 43.483 42.059 -0.296 0.000 1.294 175 L HN 0.263 nan 8.230 nan 0.000 0.414 176 M N 3.023 122.242 119.600 -0.635 0.000 2.194 176 M HA 0.239 4.719 4.480 0.000 0.000 0.347 176 M C -0.321 175.543 176.300 -0.726 0.000 1.439 176 M CA 0.369 55.221 55.300 -0.747 0.000 1.131 176 M CB 0.465 32.351 32.600 -1.191 0.000 1.733 176 M HN 0.739 nan 8.290 nan 0.000 0.467 177 T N 3.661 117.896 114.554 -0.532 0.000 2.795 177 T HA 0.474 4.824 4.350 0.000 0.000 0.282 177 T C 1.161 175.694 174.700 -0.279 0.000 0.980 177 T CA -0.653 61.196 62.100 -0.418 0.000 1.012 177 T CB 1.307 69.850 68.868 -0.541 0.000 0.936 177 T HN 0.602 nan 8.240 nan 0.000 0.457 178 V N -0.261 119.554 119.914 -0.166 0.000 3.398 178 V HA 0.711 4.831 4.120 0.000 0.000 0.298 178 V C 0.536 176.613 176.094 -0.028 0.000 1.496 178 V CA 0.201 62.449 62.300 -0.086 0.000 1.044 178 V CB 0.020 31.827 31.823 -0.026 0.000 0.880 178 V HN 0.965 nan 8.190 nan 0.000 0.443 179 G N -0.986 107.809 108.800 -0.008 0.000 2.608 179 G HA2 0.625 4.585 3.960 0.000 0.000 0.291 179 G HA3 0.625 4.585 3.960 0.000 0.000 0.291 179 G C -2.038 172.901 174.900 0.065 0.000 1.425 179 G CA -0.115 44.996 45.100 0.019 0.000 0.787 179 G HN 0.805 nan 8.290 nan 0.000 0.484 180 V N -0.940 118.992 119.914 0.030 0.000 3.000 180 V HA 0.552 4.672 4.120 0.000 0.000 0.300 180 V C -0.774 175.326 176.094 0.010 0.000 1.251 180 V CA -0.489 61.798 62.300 -0.023 0.000 0.972 180 V CB 1.460 33.304 31.823 0.036 0.000 1.065 180 V HN 1.374 nan 8.190 nan 0.000 0.431 181 Y N 5.077 125.274 120.300 -0.171 0.000 3.168 181 Y HA -0.160 4.390 4.550 0.000 0.000 0.207 181 Y C 1.495 177.362 175.900 -0.056 0.000 1.280 181 Y CA 2.045 60.078 58.100 -0.111 0.000 1.235 181 Y CB -0.995 37.413 38.460 -0.087 0.000 1.370 181 Y HN 1.779 nan 8.280 nan 0.000 0.537 182 G N -1.097 107.688 108.800 -0.025 0.000 2.284 182 G HA2 -0.346 3.614 3.960 0.000 0.000 0.261 182 G HA3 -0.346 3.614 3.960 0.000 0.000 0.261 182 G C 0.551 175.540 174.900 0.148 0.000 0.997 182 G CA 0.799 45.972 45.100 0.123 0.000 0.621 182 G HN 0.488 nan 8.290 nan 0.000 0.534 183 K N 0.184 120.638 120.400 0.089 0.000 2.346 183 K HA 0.794 5.114 4.320 0.000 0.000 0.238 183 K C 0.497 177.134 176.600 0.063 0.000 1.039 183 K CA -0.472 55.871 56.287 0.092 0.000 0.861 183 K CB 1.684 34.235 32.500 0.085 0.000 1.278 183 K HN 0.576 nan 8.250 nan 0.000 0.460 184 A N 1.003 123.865 122.820 0.069 0.000 2.429 184 A HA 0.153 4.473 4.320 0.000 0.000 0.242 184 A C 0.103 177.718 177.584 0.050 0.000 1.088 184 A CA -0.195 51.877 52.037 0.058 0.000 0.784 184 A CB -0.242 18.804 19.000 0.078 0.000 1.038 184 A HN 0.583 nan 8.150 nan 0.000 0.501 185 L N 2.628 123.874 121.223 0.038 0.000 2.462 185 L HA 0.200 4.540 4.340 0.000 0.000 0.272 185 L C -1.628 175.260 176.870 0.031 0.000 1.166 185 L CA -1.288 53.578 54.840 0.043 0.000 0.880 185 L CB 0.312 42.380 42.059 0.016 0.000 1.142 185 L HN 0.551 nan 8.230 nan 0.000 0.473 186 P HA 0.143 nan 4.420 nan 0.000 0.274 186 P C -2.165 175.143 177.300 0.013 0.000 1.237 186 P CA -1.654 61.456 63.100 0.016 0.000 0.793 186 P CB 0.302 32.010 31.700 0.013 0.000 0.977 187 P HA -0.204 nan 4.420 nan 0.000 0.217 187 P C 1.270 178.594 177.300 0.040 0.000 1.148 187 P CA 1.652 64.739 63.100 -0.021 0.000 0.828 187 P CB 0.100 31.729 31.700 -0.118 0.000 0.783 188 Q N 0.738 120.540 119.800 0.002 0.000 2.077 188 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 188 Q C 1.506 177.638 176.000 0.220 0.000 0.989 188 Q CA 1.855 57.715 55.803 0.095 0.000 0.853 188 Q CB -1.312 27.455 28.738 0.049 0.000 0.907 188 Q HN 0.445 nan 8.270 nan 0.000 0.418 189 N N -0.760 118.014 118.700 0.123 0.000 2.421 189 N HA 0.232 4.972 4.740 0.000 0.000 0.201 189 N C -0.008 175.481 175.510 -0.035 0.000 1.198 189 N CA 0.508 53.608 53.050 0.083 0.000 0.838 189 N CB 0.664 39.251 38.487 0.167 0.000 1.011 189 N HN 0.370 nan 8.380 nan 0.000 0.463 190 G N -0.334 108.461 108.800 -0.009 0.000 2.149 190 G HA2 -0.254 3.706 3.960 0.000 0.000 0.235 190 G HA3 -0.254 3.706 3.960 0.000 0.000 0.235 190 G C 0.300 175.160 174.900 -0.066 0.000 1.018 190 G CA -0.080 44.966 45.100 -0.090 0.000 0.728 190 G HN 0.570 nan 8.290 nan 0.000 0.508 191 A N 0.435 123.232 122.820 -0.038 0.000 2.547 191 A HA 0.538 4.858 4.320 0.000 0.000 0.233 191 A C 0.083 177.440 177.584 -0.377 0.000 1.067 191 A CA 0.304 52.255 52.037 -0.144 0.000 0.763 191 A CB 0.514 19.469 19.000 -0.076 0.000 1.007 191 A HN 0.274 nan 8.150 nan 0.000 0.506 192 P HA 0.129 nan 4.420 nan 0.000 0.245 192 P C -0.345 176.775 177.300 -0.300 0.000 1.199 192 P CA 0.508 63.385 63.100 -0.371 0.000 0.807 192 P CB 0.177 31.683 31.700 -0.324 0.000 1.002 193 V N 0.692 120.388 119.914 -0.364 0.000 2.531 193 V HA 0.577 4.698 4.120 0.000 0.000 0.301 193 V C -0.080 175.902 176.094 -0.186 0.000 1.034 193 V CA -0.775 61.403 62.300 -0.204 0.000 0.865 193 V CB 2.561 34.340 31.823 -0.074 0.000 0.995 193 V HN -0.027 nan 8.190 nan 0.000 0.424 194 R N 3.251 123.606 120.500 -0.242 0.000 2.673 194 R HA 0.636 4.977 4.340 0.000 0.000 0.281 194 R C -1.937 174.127 176.300 -0.393 0.000 0.991 194 R CA -0.860 55.060 56.100 -0.300 0.000 0.896 194 R CB 2.451 32.551 30.300 -0.334 0.000 1.201 194 R HN 0.706 nan 8.270 nan 0.000 0.457 195 L N 4.418 125.388 121.223 -0.422 0.000 2.312 195 L HA 0.489 4.829 4.340 0.000 0.000 0.281 195 L C -0.909 175.618 176.870 -0.572 0.000 1.070 195 L CA -0.181 54.353 54.840 -0.510 0.000 0.805 195 L CB 0.881 42.549 42.059 -0.652 0.000 1.174 195 L HN 0.452 nan 8.230 nan 0.000 0.434 196 I N 6.263 126.485 120.570 -0.580 0.000 2.447 196 I HA 0.331 4.501 4.170 0.000 0.000 0.287 196 I C -0.917 174.902 176.117 -0.495 0.000 1.023 196 I CA -0.459 60.487 61.300 -0.589 0.000 1.083 196 I CB 1.967 39.500 38.000 -0.779 0.000 1.245 196 I HN 0.281 nan 8.210 nan 0.000 0.434 197 V N 8.697 128.274 119.914 -0.562 0.000 2.327 197 V HA 0.245 4.365 4.120 0.000 0.000 0.272 197 V C -1.449 174.210 176.094 -0.725 0.000 1.019 197 V CA -0.961 60.882 62.300 -0.762 0.000 0.814 197 V CB 1.371 32.617 31.823 -0.961 0.000 1.040 197 V HN 0.554 nan 8.190 nan 0.000 0.440 198 P HA -0.134 nan 4.420 nan 0.000 0.223 198 P C 1.144 178.281 177.300 -0.272 0.000 1.144 198 P CA 1.247 64.034 63.100 -0.522 0.000 0.783 198 P CB 0.126 31.214 31.700 -1.020 0.000 0.771 199 W N 0.320 121.395 121.300 -0.374 0.000 3.290 199 W HA 0.362 5.023 4.660 0.000 0.000 0.287 199 W C 0.205 176.625 176.519 -0.165 0.000 1.288 199 W CA -0.445 56.829 57.345 -0.118 0.000 1.725 199 W CB -0.331 29.093 29.460 -0.059 0.000 1.103 199 W HN -0.269 nan 8.180 nan 0.000 0.670 200 K N 0.297 120.337 120.400 -0.600 0.000 2.238 200 K HA 0.294 4.614 4.320 0.000 0.000 0.239 200 K C -0.896 175.371 176.600 -0.555 0.000 0.987 200 K CA -1.234 54.661 56.287 -0.652 0.000 0.857 200 K CB 1.397 33.418 32.500 -0.800 0.000 1.154 200 K HN -0.148 nan 8.250 nan 0.000 0.439 201 Y N -0.082 119.937 120.300 -0.469 0.000 2.683 201 Y HA -0.115 4.435 4.550 0.000 0.000 0.340 201 Y C 1.886 177.452 175.900 -0.556 0.000 1.245 201 Y CA 0.033 57.863 58.100 -0.450 0.000 1.485 201 Y CB 0.479 38.690 38.460 -0.414 0.000 1.328 201 Y HN 0.922 nan 8.280 nan 0.000 0.603 202 G N 2.769 111.458 108.800 -0.185 0.000 2.499 202 G HA2 -0.325 3.635 3.960 0.000 0.000 0.221 202 G HA3 -0.325 3.635 3.960 0.000 0.000 0.221 202 G C 1.254 176.053 174.900 -0.168 0.000 1.109 202 G CA 0.938 45.913 45.100 -0.208 0.000 0.749 202 G HN 0.818 nan 8.290 nan 0.000 0.568 203 F N 0.611 120.455 119.950 -0.176 0.000 2.365 203 F HA 0.206 4.733 4.527 0.000 0.000 0.300 203 F C 2.135 177.937 175.800 0.002 0.000 1.090 203 F CA 0.833 58.772 58.000 -0.102 0.000 1.408 203 F CB -0.177 38.622 39.000 -0.334 0.000 1.060 203 F HN -0.092 nan 8.300 nan 0.000 0.534 204 K N 1.362 121.532 120.400 -0.383 0.000 2.288 204 K HA 0.080 4.400 4.320 0.000 0.000 0.201 204 K C 1.402 177.812 176.600 -0.318 0.000 1.048 204 K CA 0.816 56.897 56.287 -0.345 0.000 0.956 204 K CB -0.823 31.337 32.500 -0.567 0.000 0.746 204 K HN 0.394 nan 8.250 nan 0.000 0.461 205 G N 2.587 111.195 108.800 -0.320 0.000 3.102 205 G HA2 0.088 4.048 3.960 0.000 0.000 0.264 205 G HA3 0.088 4.048 3.960 0.000 0.000 0.264 205 G C 0.102 174.806 174.900 -0.328 0.000 0.788 205 G CA -0.426 44.446 45.100 -0.381 0.000 2.029 205 G HN 0.237 nan 8.290 nan 0.000 0.608 206 I N 0.746 121.152 120.570 -0.273 0.000 2.741 206 I HA 0.069 4.240 4.170 0.000 0.000 0.288 206 I C 0.366 176.318 176.117 -0.274 0.000 1.192 206 I CA 0.040 61.225 61.300 -0.192 0.000 1.426 206 I CB 0.422 38.437 38.000 0.025 0.000 1.367 206 I HN 0.209 nan 8.210 nan 0.000 0.563 207 K N 5.023 125.200 120.400 -0.371 0.000 2.098 207 K HA 0.261 4.581 4.320 0.000 0.000 0.257 207 K C 0.336 176.898 176.600 -0.064 0.000 0.999 207 K CA -0.370 55.706 56.287 -0.353 0.000 0.924 207 K CB 1.014 33.035 32.500 -0.798 0.000 1.028 207 K HN 0.735 nan 8.250 nan 0.000 0.466 208 S N 0.847 116.542 115.700 -0.008 0.000 3.356 208 S HA -0.175 4.296 4.470 0.000 0.000 0.376 208 S C 0.066 174.913 174.600 0.411 0.000 0.924 208 S CA 0.120 58.420 58.200 0.167 0.000 1.316 208 S CB -1.652 61.785 63.200 0.395 0.000 0.922 208 S HN 0.411 nan 8.310 nan 0.000 0.553 209 I N 0.795 121.550 120.570 0.309 0.000 2.556 209 I HA 0.170 4.340 4.170 0.000 0.000 0.284 209 I C 1.335 177.791 176.117 0.566 0.000 1.114 209 I CA 0.017 61.546 61.300 0.381 0.000 1.418 209 I CB 0.957 39.132 38.000 0.291 0.000 1.394 209 I HN 0.313 nan 8.210 nan 0.000 0.552 210 V N 4.136 124.288 119.914 0.396 0.000 3.359 210 V HA 0.119 4.239 4.120 0.000 0.000 0.245 210 V C 0.539 176.731 176.094 0.164 0.000 1.247 210 V CA 0.681 63.124 62.300 0.238 0.000 1.145 210 V CB 1.112 32.959 31.823 0.041 0.000 0.906 210 V HN 0.801 nan 8.190 nan 0.000 0.464 211 S N 0.177 115.980 115.700 0.172 0.000 2.557 211 S HA 0.690 5.160 4.470 0.000 0.000 0.291 211 S C -1.107 173.546 174.600 0.089 0.000 1.116 211 S CA -0.552 57.715 58.200 0.111 0.000 0.992 211 S CB 1.526 64.769 63.200 0.072 0.000 1.028 211 S HN 0.225 nan 8.310 nan 0.000 0.484 212 I N 3.725 124.302 120.570 0.012 0.000 2.439 212 I HA 0.483 4.653 4.170 0.000 0.000 0.285 212 I C -0.470 175.568 176.117 -0.131 0.000 1.021 212 I CA -0.517 60.690 61.300 -0.154 0.000 1.091 212 I CB 1.975 39.893 38.000 -0.137 0.000 1.242 212 I HN 0.598 nan 8.210 nan 0.000 0.439 213 K N 7.010 127.306 120.400 -0.173 0.000 2.426 213 K HA 0.489 4.809 4.320 0.000 0.000 0.254 213 K C -1.411 175.136 176.600 -0.089 0.000 0.936 213 K CA -0.677 55.554 56.287 -0.092 0.000 0.801 213 K CB 1.500 33.971 32.500 -0.048 0.000 1.139 213 K HN 0.432 nan 8.250 nan 0.000 0.424 214 L N 4.748 125.943 121.223 -0.046 0.000 2.313 214 L HA 0.262 4.602 4.340 0.000 0.000 0.282 214 L C 0.579 177.461 176.870 0.020 0.000 1.092 214 L CA 0.119 54.953 54.840 -0.010 0.000 0.831 214 L CB 0.527 42.587 42.059 0.002 0.000 1.159 214 L HN 0.902 nan 8.230 nan 0.000 0.442 215 T N 0.484 115.075 114.554 0.060 0.000 2.940 215 T HA 0.539 4.889 4.350 0.000 0.000 0.288 215 T C 1.026 175.798 174.700 0.120 0.000 1.045 215 T CA -0.811 61.329 62.100 0.068 0.000 1.018 215 T CB 2.074 70.968 68.868 0.043 0.000 1.151 215 T HN 0.529 nan 8.240 nan 0.000 0.529 216 R N -0.204 120.350 120.500 0.091 0.000 2.140 216 R HA 0.222 4.562 4.340 0.000 0.000 0.213 216 R C 0.461 176.864 176.300 0.173 0.000 1.059 216 R CA 0.442 56.608 56.100 0.110 0.000 1.000 216 R CB 0.183 30.517 30.300 0.057 0.000 0.910 216 R HN 0.602 nan 8.270 nan 0.000 0.455 217 E N 1.127 121.373 120.200 0.076 0.000 2.222 217 E HA 0.166 4.516 4.350 0.000 0.000 0.267 217 E C -0.722 175.611 176.600 -0.445 0.000 0.963 217 E CA -0.898 55.467 56.400 -0.059 0.000 0.837 217 E CB 1.449 31.091 29.700 -0.097 0.000 1.183 217 E HN -0.002 nan 8.360 nan 0.000 0.403 218 R N 2.822 122.714 120.500 -1.015 0.000 2.480 218 R HA 0.055 4.396 4.340 0.000 0.000 0.303 218 R C -1.948 173.947 176.300 -0.675 0.000 0.985 218 R CA -0.688 54.452 56.100 -1.600 0.000 1.051 218 R CB 0.043 29.523 30.300 -1.367 0.000 0.935 218 R HN 0.218 nan 8.270 nan 0.000 0.410 219 P HA 0.258 nan 4.420 nan 0.000 0.278 219 P C -2.663 174.610 177.300 -0.046 0.000 1.258 219 P CA -1.532 61.489 63.100 -0.133 0.000 0.811 219 P CB 0.758 32.455 31.700 -0.004 0.000 1.063 220 P HA 0.171 nan 4.420 nan 0.000 0.274 220 P C -0.566 176.758 177.300 0.040 0.000 1.237 220 P CA 0.141 63.238 63.100 -0.005 0.000 0.793 220 P CB 0.472 32.146 31.700 -0.044 0.000 0.977 221 T N 0.980 115.555 114.554 0.036 0.000 2.848 221 T HA 0.211 4.562 4.350 0.000 0.000 0.285 221 T C 1.392 176.008 174.700 -0.141 0.000 0.995 221 T CA -0.145 61.954 62.100 -0.001 0.000 0.970 221 T CB 0.999 69.935 68.868 0.113 0.000 0.976 221 T HN 0.291 nan 8.240 nan 0.000 0.441 222 T N 2.109 116.449 114.554 -0.356 0.000 2.624 222 T HA -0.159 4.191 4.350 0.000 0.000 0.268 222 T C 1.431 175.810 174.700 -0.535 0.000 1.041 222 T CA 1.798 63.546 62.100 -0.587 0.000 1.159 222 T CB -0.214 67.965 68.868 -1.148 0.000 0.863 222 T HN 0.694 nan 8.240 nan 0.000 0.434 223 W N 1.702 122.747 121.300 -0.426 0.000 2.476 223 W HA 0.113 4.773 4.660 0.000 0.000 0.281 223 W C 2.548 178.958 176.519 -0.181 0.000 1.230 223 W CA 0.168 57.258 57.345 -0.425 0.000 1.287 223 W CB -0.273 28.648 29.460 -0.899 0.000 1.108 223 W HN 0.290 nan 8.180 nan 0.000 0.567 224 N N 0.607 119.382 118.700 0.125 0.000 2.331 224 N HA -0.143 4.597 4.740 0.000 0.000 0.180 224 N C 1.570 177.124 175.510 0.073 0.000 1.019 224 N CA 0.937 54.081 53.050 0.156 0.000 0.881 224 N CB -0.090 38.504 38.487 0.177 0.000 0.972 224 N HN 0.112 nan 8.380 nan 0.000 0.435 225 L N 1.565 122.781 121.223 -0.011 0.000 2.044 225 L HA 0.057 4.397 4.340 0.000 0.000 0.205 225 L C 2.608 179.446 176.870 -0.053 0.000 1.075 225 L CA 1.472 56.279 54.840 -0.055 0.000 0.747 225 L CB -1.125 40.860 42.059 -0.123 0.000 0.903 225 L HN 0.159 nan 8.230 nan 0.000 0.435 226 A N -0.981 121.786 122.820 -0.088 0.000 1.933 226 A HA 0.201 4.521 4.320 0.000 0.000 0.218 226 A C 1.339 178.972 177.584 0.081 0.000 1.175 226 A CA 1.451 53.451 52.037 -0.062 0.000 0.628 226 A CB -0.552 18.320 19.000 -0.214 0.000 0.814 226 A HN 0.394 nan 8.150 nan 0.000 0.444 227 A N -1.627 121.299 122.820 0.177 0.000 3.307 227 A HA 0.588 4.908 4.320 0.000 0.000 0.289 227 A C -1.823 175.798 177.584 0.062 0.000 1.138 227 A CA -0.659 51.459 52.037 0.134 0.000 0.860 227 A CB 0.276 19.396 19.000 0.201 0.000 1.318 227 A HN 0.072 nan 8.150 nan 0.000 0.551 228 P HA -0.225 nan 4.420 nan 0.000 0.218 228 P C 0.846 178.128 177.300 -0.030 0.000 1.146 228 P CA 1.888 65.000 63.100 0.021 0.000 0.820 228 P CB 0.164 31.870 31.700 0.010 0.000 0.778 229 D N -1.563 118.785 120.400 -0.087 0.000 2.339 229 D HA -0.037 4.603 4.640 0.000 0.000 0.217 229 D C 1.138 177.263 176.300 -0.291 0.000 1.050 229 D CA 0.528 54.441 54.000 -0.145 0.000 0.856 229 D CB -0.093 40.631 40.800 -0.126 0.000 0.922 229 D HN 0.288 nan 8.370 nan 0.000 0.518 230 E N -0.903 119.046 120.200 -0.417 0.000 2.414 230 E HA 0.076 4.426 4.350 0.000 0.000 0.208 230 E C -0.471 175.601 176.600 -0.881 0.000 0.820 230 E CA 0.021 55.902 56.400 -0.864 0.000 1.143 230 E CB 0.624 29.613 29.700 -1.185 0.000 1.150 230 E HN 0.150 nan 8.360 nan 0.000 0.540 231 Y N 0.788 121.023 120.300 -0.108 0.000 2.326 231 Y HA 0.538 5.089 4.550 0.000 0.000 0.331 231 Y C 0.617 176.582 175.900 0.107 0.000 0.962 231 Y CA -1.000 57.073 58.100 -0.046 0.000 1.167 231 Y CB 1.664 39.924 38.460 -0.334 0.000 1.148 231 Y HN -0.099 nan 8.280 nan 0.000 0.463 232 G N 1.178 110.185 108.800 0.346 0.000 2.557 232 G HA2 0.178 4.139 3.960 0.000 0.000 0.292 232 G HA3 0.178 4.139 3.960 0.000 0.000 0.292 232 G C 0.144 175.230 174.900 0.310 0.000 1.237 232 G CA -0.431 44.843 45.100 0.290 0.000 0.978 232 G HN 0.697 nan 8.290 nan 0.000 0.498 233 F N -0.862 119.149 119.950 0.101 0.000 2.293 233 F HA 0.092 4.619 4.527 0.000 0.000 0.297 233 F C 2.014 177.760 175.800 -0.090 0.000 1.089 233 F CA 1.134 59.115 58.000 -0.032 0.000 1.377 233 F CB 0.171 39.047 39.000 -0.207 0.000 1.051 233 F HN 0.393 nan 8.300 nan 0.000 0.511 234 Y N 0.592 120.959 120.300 0.112 0.000 2.301 234 Y HA 0.331 4.881 4.550 0.000 0.000 0.295 234 Y C 1.926 177.743 175.900 -0.139 0.000 1.119 234 Y CA 0.585 58.687 58.100 0.003 0.000 1.162 234 Y CB -1.022 37.512 38.460 0.124 0.000 1.046 234 Y HN 0.035 nan 8.280 nan 0.000 0.538 235 A N 1.104 123.991 122.820 0.111 0.000 2.704 235 A HA -0.245 4.075 4.320 0.000 0.000 0.299 235 A C -0.160 177.263 177.584 -0.270 0.000 1.507 235 A CA 0.487 52.533 52.037 0.015 0.000 0.776 235 A CB -2.417 16.465 19.000 -0.196 0.000 1.027 235 A HN 0.456 nan 8.150 nan 0.000 0.475 236 N N -0.367 118.210 118.700 -0.204 0.000 2.518 236 N HA 0.310 5.051 4.740 0.000 0.000 0.266 236 N C 0.305 175.477 175.510 -0.563 0.000 1.196 236 N CA 0.081 52.974 53.050 -0.262 0.000 0.947 236 N CB 0.980 39.381 38.487 -0.144 0.000 1.098 236 N HN 0.268 nan 8.380 nan 0.000 0.450 237 V N 3.067 122.617 119.914 -0.606 0.000 2.485 237 V HA 0.028 4.148 4.120 0.000 0.000 0.287 237 V C 0.636 176.465 176.094 -0.441 0.000 1.022 237 V CA 0.120 61.979 62.300 -0.736 0.000 1.067 237 V CB -0.280 31.306 31.823 -0.395 0.000 0.967 237 V HN 0.599 nan 8.190 nan 0.000 0.479 238 N N 7.314 125.838 118.700 -0.294 0.000 2.571 238 N HA 0.309 5.049 4.740 0.000 0.000 0.286 238 N C -2.047 173.358 175.510 -0.175 0.000 1.138 238 N CA -1.432 51.462 53.050 -0.260 0.000 0.859 238 N CB 2.969 41.315 38.487 -0.234 0.000 1.414 238 N HN 0.252 nan 8.380 nan 0.000 0.529 239 P HA -0.022 nan 4.420 nan 0.000 0.239 239 P C 0.065 177.112 177.300 -0.421 0.000 1.184 239 P CA 0.768 63.645 63.100 -0.371 0.000 0.760 239 P CB 0.014 31.432 31.700 -0.470 0.000 0.884 240 Y N -1.190 119.099 120.300 -0.018 0.000 2.467 240 Y HA 0.252 4.802 4.550 0.000 0.000 0.250 240 Y C 1.137 177.029 175.900 -0.014 0.000 1.155 240 Y CA -0.546 57.543 58.100 -0.017 0.000 1.249 240 Y CB 0.373 38.812 38.460 -0.035 0.000 1.146 240 Y HN -0.228 nan 8.280 nan 0.000 0.524 241 V N 1.457 121.422 119.914 0.085 0.000 2.376 241 V HA 0.440 4.560 4.120 0.000 0.000 0.287 241 V C -0.910 175.202 176.094 0.030 0.000 1.015 241 V CA -0.697 61.636 62.300 0.054 0.000 0.834 241 V CB 0.694 32.544 31.823 0.044 0.000 1.001 241 V HN -0.023 nan 8.190 nan 0.000 0.428 242 D N 3.830 124.229 120.400 -0.001 0.000 2.354 242 D HA 0.259 4.900 4.640 0.000 0.000 0.247 242 D C -0.147 176.063 176.300 -0.150 0.000 1.138 242 D CA 0.058 54.034 54.000 -0.040 0.000 0.958 242 D CB 0.636 41.421 40.800 -0.024 0.000 1.144 242 D HN 0.716 nan 8.370 nan 0.000 0.458 243 H N 1.054 119.886 119.070 -0.397 0.000 2.548 243 H HA 0.135 4.692 4.556 0.000 0.000 0.331 243 H C -1.823 173.150 175.328 -0.592 0.000 1.093 243 H CA -1.743 53.901 56.048 -0.674 0.000 1.367 243 H CB 1.541 30.495 29.762 -1.345 0.000 1.455 243 H HN -0.009 nan 8.280 nan 0.000 0.519 244 P HA -0.152 nan 4.420 nan 0.000 0.219 244 P C 0.638 177.820 177.300 -0.197 0.000 1.145 244 P CA 1.644 64.475 63.100 -0.448 0.000 0.813 244 P CB 0.191 31.570 31.700 -0.534 0.000 0.771 245 R N -3.369 117.099 120.500 -0.052 0.000 2.476 245 R HA 0.207 4.547 4.340 0.000 0.000 0.276 245 R C -0.502 175.964 176.300 0.277 0.000 0.941 245 R CA -0.102 56.070 56.100 0.120 0.000 1.088 245 R CB 0.380 30.839 30.300 0.265 0.000 1.216 245 R HN 0.300 nan 8.270 nan 0.000 0.533 246 W N -2.115 119.272 121.300 0.146 0.000 3.319 246 W HA 0.317 4.977 4.660 0.000 0.000 0.300 246 W C -1.051 175.501 176.519 0.055 0.000 1.244 246 W CA -1.190 56.188 57.345 0.055 0.000 1.193 246 W CB -0.002 29.452 29.460 -0.010 0.000 1.359 246 W HN -0.244 nan 8.180 nan 0.000 0.568 247 S N 1.260 117.128 115.700 0.281 0.000 2.572 247 S HA 0.151 4.621 4.470 0.000 0.000 0.279 247 S C 0.385 175.136 174.600 0.251 0.000 1.341 247 S CA 0.312 58.623 58.200 0.185 0.000 1.043 247 S CB 0.913 64.198 63.200 0.142 0.000 0.887 247 S HN 0.586 nan 8.310 nan 0.000 0.516 248 Q N 2.386 122.278 119.800 0.153 0.000 2.171 248 Q HA 0.277 4.617 4.340 0.000 0.000 0.218 248 Q C 1.627 177.674 176.000 0.078 0.000 0.822 248 Q CA 0.378 56.275 55.803 0.157 0.000 0.987 248 Q CB 0.490 29.319 28.738 0.151 0.000 1.144 248 Q HN 0.835 nan 8.270 nan 0.000 0.494 249 A N 0.658 123.510 122.820 0.052 0.000 2.015 249 A HA -0.032 4.288 4.320 0.000 0.000 0.219 249 A C 1.357 178.948 177.584 0.013 0.000 1.163 249 A CA 1.522 53.558 52.037 -0.001 0.000 0.646 249 A CB 0.145 19.159 19.000 0.023 0.000 0.806 249 A HN 0.215 nan 8.150 nan 0.000 0.448 250 T N -0.724 113.861 114.554 0.052 0.000 2.906 250 T HA 0.537 4.887 4.350 0.000 0.000 0.295 250 T C -1.378 173.367 174.700 0.075 0.000 1.075 250 T CA -0.339 61.794 62.100 0.055 0.000 1.005 250 T CB 1.403 70.303 68.868 0.054 0.000 1.136 250 T HN 0.506 nan 8.240 nan 0.000 0.498 251 E N 1.966 122.215 120.200 0.082 0.000 2.356 251 E HA 0.464 4.814 4.350 0.000 0.000 0.275 251 E C -1.118 175.562 176.600 0.134 0.000 0.904 251 E CA -1.158 55.306 56.400 0.107 0.000 0.757 251 E CB 1.805 31.575 29.700 0.116 0.000 1.232 251 E HN 0.531 nan 8.360 nan 0.000 0.442 252 R N 2.203 122.794 120.500 0.152 0.000 2.234 252 R HA 0.269 4.610 4.340 0.000 0.000 0.324 252 R C -1.219 175.206 176.300 0.207 0.000 1.054 252 R CA -0.464 55.726 56.100 0.150 0.000 0.912 252 R CB 0.491 30.859 30.300 0.114 0.000 1.030 252 R HN 0.523 nan 8.270 nan 0.000 0.455 253 F N 6.829 126.817 119.950 0.063 0.000 2.411 253 F HA 0.322 4.849 4.527 0.000 0.000 0.355 253 F C -0.209 175.602 175.800 0.019 0.000 1.117 253 F CA -1.121 56.918 58.000 0.065 0.000 1.139 253 F CB 0.684 39.709 39.000 0.041 0.000 1.120 253 F HN 0.375 nan 8.300 nan 0.000 0.493 254 I N 7.452 127.515 120.570 -0.845 0.000 2.349 254 I HA 0.125 4.295 4.170 0.000 0.000 0.302 254 I C 1.045 176.594 176.117 -0.946 0.000 1.180 254 I CA 0.205 61.053 61.300 -0.754 0.000 1.405 254 I CB -0.956 36.687 38.000 -0.595 0.000 1.474 254 I HN 0.751 nan 8.210 nan 0.000 0.632 255 G N 5.089 113.554 108.800 -0.558 0.000 2.975 255 G HA2 0.378 4.338 3.960 0.000 0.000 0.159 255 G HA3 0.378 4.338 3.960 0.000 0.000 0.159 255 G C -0.082 174.741 174.900 -0.128 0.000 1.525 255 G CA -0.173 44.820 45.100 -0.178 0.000 1.075 255 G HN 0.561 nan 8.290 nan 0.000 0.574 256 S N -1.423 114.255 115.700 -0.035 0.000 2.509 256 S HA 0.752 5.222 4.470 0.000 0.000 0.297 256 S C 0.156 174.723 174.600 -0.055 0.000 1.118 256 S CA 0.267 58.437 58.200 -0.051 0.000 1.074 256 S CB 1.316 64.507 63.200 -0.016 0.000 1.038 256 S HN 2.368 nan 8.310 nan 0.000 0.498 265 Q N 0.825 120.666 119.800 0.068 0.000 2.435 265 Q HA 0.568 4.908 4.340 0.000 0.000 0.282 265 Q C -3.007 173.012 176.000 0.033 0.000 1.020 265 Q CA -2.187 53.637 55.803 0.035 0.000 0.820 265 Q CB 3.226 31.971 28.738 0.012 0.000 1.436 265 Q HN 0.208 nan 8.270 nan 0.000 0.395 266 P HA 0.043 nan 4.420 nan 0.000 0.272 266 P C -0.599 176.697 177.300 -0.007 0.000 1.223 266 P CA 0.021 63.123 63.100 0.002 0.000 0.784 266 P CB 0.755 32.451 31.700 -0.006 0.000 0.923 267 T N 3.441 117.981 114.554 -0.023 0.000 2.729 267 T HA 0.308 4.658 4.350 0.000 0.000 0.296 267 T C 0.537 175.184 174.700 -0.089 0.000 0.928 267 T CA -0.286 61.794 62.100 -0.034 0.000 1.045 267 T CB -0.221 68.635 68.868 -0.020 0.000 0.902 267 T HN 0.179 nan 8.240 nan 0.000 0.500 268 L N 3.259 124.443 121.223 -0.064 0.000 2.439 268 L HA 0.330 4.671 4.340 0.000 0.000 0.269 268 L C 0.461 177.272 176.870 -0.099 0.000 1.179 268 L CA -1.013 53.783 54.840 -0.074 0.000 0.828 268 L CB 0.227 42.255 42.059 -0.052 0.000 1.106 268 L HN 0.403 nan 8.230 nan 0.000 0.467 269 L N 3.702 124.865 121.223 -0.100 0.000 2.462 269 L HA 0.132 4.472 4.340 0.000 0.000 0.272 269 L C -0.136 176.731 176.870 -0.004 0.000 1.166 269 L CA 0.464 55.213 54.840 -0.152 0.000 0.880 269 L CB -0.541 41.477 42.059 -0.069 0.000 1.142 269 L HN 0.459 nan 8.230 nan 0.000 0.473 270 F N 3.685 123.628 119.950 -0.013 0.000 3.057 270 F HA -0.269 4.258 4.527 0.000 0.000 0.287 270 F C 1.309 177.192 175.800 0.138 0.000 0.834 270 F CA 0.918 58.957 58.000 0.065 0.000 1.147 270 F CB -2.350 36.694 39.000 0.075 0.000 1.245 270 F HN 0.893 nan 8.300 nan 0.000 0.509 271 N N -0.042 118.747 118.700 0.148 0.000 2.693 271 N HA -0.166 4.575 4.740 0.000 0.000 0.249 271 N C 0.988 176.510 175.510 0.020 0.000 1.119 271 N CA 2.079 55.205 53.050 0.127 0.000 0.717 271 N CB -1.093 37.515 38.487 0.200 0.000 1.071 271 N HN 1.659 nan 8.380 nan 0.000 0.555 272 G N -2.268 106.502 108.800 -0.051 0.000 2.131 272 G HA2 -0.318 3.642 3.960 0.000 0.000 0.223 272 G HA3 -0.318 3.642 3.960 0.000 0.000 0.223 272 G C 0.122 174.722 174.900 -0.501 0.000 0.990 272 G CA 0.340 45.271 45.100 -0.283 0.000 0.671 272 G HN 0.512 nan 8.290 nan 0.000 0.521 273 Y N -0.616 119.747 120.300 0.106 0.000 2.719 273 Y HA 0.569 5.119 4.550 0.000 0.000 0.251 273 Y C 2.180 178.047 175.900 -0.055 0.000 1.159 273 Y CA 0.401 58.517 58.100 0.028 0.000 1.166 273 Y CB 0.075 38.521 38.460 -0.022 0.000 1.219 273 Y HN 0.302 nan 8.280 nan 0.000 0.551 274 A N 0.197 123.112 122.820 0.158 0.000 1.917 274 A HA -0.235 4.085 4.320 0.000 0.000 0.219 274 A C 1.912 179.471 177.584 -0.040 0.000 1.182 274 A CA 2.404 54.518 52.037 0.128 0.000 0.633 274 A CB -0.352 18.846 19.000 0.330 0.000 0.819 274 A HN 0.366 nan 8.150 nan 0.000 0.448 275 D N -0.435 119.969 120.400 0.007 0.000 2.092 275 D HA -0.172 4.468 4.640 0.000 0.000 0.193 275 D C 2.128 178.404 176.300 -0.041 0.000 0.994 275 D CA 1.759 55.754 54.000 -0.008 0.000 0.828 275 D CB -0.462 40.348 40.800 0.015 0.000 0.963 275 D HN 0.672 nan 8.370 nan 0.000 0.450 276 Q N -0.310 119.480 119.800 -0.017 0.000 2.297 276 Q HA 0.008 4.348 4.340 0.000 0.000 0.204 276 Q C 1.740 177.660 176.000 -0.135 0.000 0.962 276 Q CA 0.450 56.254 55.803 0.002 0.000 0.879 276 Q CB 0.653 29.475 28.738 0.141 0.000 0.947 276 Q HN 0.116 nan 8.270 nan 0.000 0.462 277 V N -0.911 118.753 119.914 -0.417 0.000 3.562 277 V HA 0.156 4.277 4.120 0.000 0.000 0.270 277 V C 1.679 177.313 176.094 -0.767 0.000 1.418 277 V CA 0.760 62.582 62.300 -0.796 0.000 1.033 277 V CB 0.509 31.479 31.823 -1.421 0.000 0.820 277 V HN 0.240 nan 8.190 nan 0.000 0.441 278 A N 1.322 123.776 122.820 -0.611 0.000 1.948 278 A HA -0.263 4.058 4.320 0.000 0.000 0.220 278 A C 2.512 179.965 177.584 -0.218 0.000 1.177 278 A CA 2.495 54.308 52.037 -0.375 0.000 0.636 278 A CB -0.699 18.242 19.000 -0.097 0.000 0.815 278 A HN 0.720 nan 8.150 nan 0.000 0.449 279 S N 0.183 115.747 115.700 -0.226 0.000 2.387 279 S HA -0.169 4.301 4.470 0.000 0.000 0.230 279 S C 1.820 176.267 174.600 -0.256 0.000 1.035 279 S CA 1.629 59.720 58.200 -0.182 0.000 1.014 279 S CB -0.841 62.268 63.200 -0.151 0.000 0.836 279 S HN 0.496 nan 8.310 nan 0.000 0.466 280 L N -1.029 119.925 121.223 -0.448 0.000 2.265 280 L HA -0.033 4.308 4.340 0.000 0.000 0.215 280 L C 1.924 178.349 176.870 -0.742 0.000 1.117 280 L CA 1.239 55.694 54.840 -0.642 0.000 0.782 280 L CB -0.522 40.961 42.059 -0.960 0.000 0.914 280 L HN 0.377 nan 8.230 nan 0.000 0.441 281 Y N -1.863 118.373 120.300 -0.107 0.000 2.444 281 Y HA 0.231 4.781 4.550 0.000 0.000 0.252 281 Y C 1.189 177.075 175.900 -0.024 0.000 1.091 281 Y CA -1.017 57.048 58.100 -0.058 0.000 1.276 281 Y CB -0.043 38.425 38.460 0.013 0.000 1.170 281 Y HN -0.098 nan 8.280 nan 0.000 0.517 282 R N 1.020 121.557 120.500 0.062 0.000 2.494 282 R HA 0.111 4.451 4.340 0.000 0.000 0.291 282 R C 1.311 177.630 176.300 0.032 0.000 0.953 282 R CA 1.433 57.563 56.100 0.051 0.000 1.098 282 R CB -0.278 30.028 30.300 0.010 0.000 0.911 282 R HN 0.642 nan 8.270 nan 0.000 0.407 283 G N 3.167 111.992 108.800 0.041 0.000 2.175 283 G HA2 -0.298 3.662 3.960 0.000 0.000 0.265 283 G HA3 -0.298 3.662 3.960 0.000 0.000 0.265 283 G C 0.010 174.928 174.900 0.031 0.000 0.979 283 G CA 0.271 45.388 45.100 0.028 0.000 0.663 283 G HN 0.474 nan 8.290 nan 0.000 0.533 284 L N 0.670 121.919 121.223 0.044 0.000 2.296 284 L HA 0.440 4.780 4.340 0.000 0.000 0.286 284 L C -0.283 176.617 176.870 0.050 0.000 1.023 284 L CA -1.033 53.834 54.840 0.045 0.000 0.812 284 L CB 1.636 43.720 42.059 0.043 0.000 1.223 284 L HN 0.034 nan 8.230 nan 0.000 0.421 285 D N 4.492 124.923 120.400 0.052 0.000 2.402 285 D HA 0.238 4.878 4.640 0.000 0.000 0.235 285 D C 0.303 176.648 176.300 0.075 0.000 1.226 285 D CA -0.086 53.947 54.000 0.056 0.000 0.918 285 D CB 0.398 41.230 40.800 0.054 0.000 1.043 285 D HN 0.278 nan 8.370 nan 0.000 0.506 286 L N 0.000 121.255 121.223 0.054 0.000 2.949 286 L HA 0.000 4.340 4.340 0.000 0.000 0.249 286 L CA 0.000 54.888 54.840 0.080 0.000 0.813 286 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 286 L HN 0.000 nan 8.230 nan 0.000 0.502