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 3ilt_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLSE QGLLDKLKNK DATA SEQUENCE WWYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.623 176.600 0.038 0.000 0.988 4 K CA 0.000 56.299 56.287 0.020 0.000 0.838 4 K CB 0.000 32.498 32.500 -0.002 0.000 1.064 5 T N 2.316 116.889 114.554 0.033 0.000 2.723 5 T HA 0.403 4.749 4.350 -0.008 0.000 0.297 5 T C 0.396 175.114 174.700 0.030 0.000 0.925 5 T CA -0.406 61.729 62.100 0.058 0.000 1.030 5 T CB 0.598 69.489 68.868 0.038 0.000 0.905 5 T HN 0.556 nan 8.240 nan 0.000 0.502 6 V N 4.865 124.796 119.914 0.027 0.000 2.540 6 V HA 0.030 4.145 4.120 -0.008 0.000 0.297 6 V C 0.589 176.685 176.094 0.004 0.000 1.024 6 V CA -0.215 62.015 62.300 -0.116 0.000 1.105 6 V CB 0.624 32.130 31.823 -0.528 0.000 0.938 6 V HN 0.627 nan 8.190 nan 0.000 0.482 7 V N 6.790 126.682 119.914 -0.037 0.000 2.368 7 V HA 0.195 4.310 4.120 -0.008 0.000 0.266 7 V C 0.145 176.231 176.094 -0.013 0.000 1.045 7 V CA -0.313 61.986 62.300 -0.000 0.000 0.899 7 V CB 1.422 33.235 31.823 -0.017 0.000 1.006 7 V HN 0.621 nan 8.190 nan 0.000 0.470 8 V N 4.803 124.741 119.914 0.040 0.000 2.385 8 V HA 0.257 4.372 4.120 -0.008 0.000 0.269 8 V C 0.648 176.722 176.094 -0.032 0.000 1.043 8 V CA -0.027 62.279 62.300 0.009 0.000 0.906 8 V CB 1.487 33.352 31.823 0.070 0.000 0.995 8 V HN 0.903 nan 8.190 nan 0.000 0.467 9 T N 4.099 118.618 114.554 -0.059 0.000 2.909 9 T HA 0.598 4.943 4.350 -0.008 0.000 0.289 9 T C -0.109 174.532 174.700 -0.100 0.000 1.005 9 T CA 0.224 62.276 62.100 -0.079 0.000 1.084 9 T CB 1.312 70.137 68.868 -0.072 0.000 0.975 9 T HN 0.974 nan 8.240 nan 0.000 0.509 10 T N 2.882 117.353 114.554 -0.139 0.000 2.661 10 T HA 0.608 4.953 4.350 -0.008 0.000 0.305 10 T C -1.941 172.637 174.700 -0.204 0.000 1.441 10 T CA -0.674 61.331 62.100 -0.158 0.000 0.999 10 T CB 0.890 69.655 68.868 -0.171 0.000 1.650 10 T HN 0.690 nan 8.240 nan 0.000 0.489 11 I N 1.442 121.877 120.570 -0.223 0.000 2.686 11 I HA 0.535 4.701 4.170 -0.008 0.000 0.295 11 I C -1.043 174.964 176.117 -0.183 0.000 1.114 11 I CA -1.280 59.864 61.300 -0.260 0.000 1.038 11 I CB 1.711 39.425 38.000 -0.477 0.000 1.238 11 I HN 0.635 nan 8.210 nan 0.000 0.420 12 L N 6.243 127.382 121.223 -0.140 0.000 2.600 12 L HA 0.230 4.565 4.340 -0.008 0.000 0.278 12 L C -0.555 176.290 176.870 -0.041 0.000 1.139 12 L CA 0.501 55.296 54.840 -0.075 0.000 0.933 12 L CB -0.281 41.754 42.059 -0.039 0.000 1.266 12 L HN 0.510 nan 8.230 nan 0.000 0.471 13 E N 2.223 122.418 120.200 -0.008 0.000 2.294 13 E HA 0.268 4.613 4.350 -0.008 0.000 0.272 13 E C -1.119 175.502 176.600 0.036 0.000 0.896 13 E CA -0.378 56.067 56.400 0.076 0.000 0.802 13 E CB 1.452 31.249 29.700 0.161 0.000 1.267 13 E HN 0.369 nan 8.360 nan 0.000 0.406 14 S N 5.677 121.316 115.700 -0.102 0.000 2.565 14 S HA 0.306 4.771 4.470 -0.008 0.000 0.276 14 S C -1.922 172.072 174.600 -1.010 0.000 1.326 14 S CA -0.920 57.006 58.200 -0.456 0.000 1.045 14 S CB 1.035 64.063 63.200 -0.287 0.000 0.918 14 S HN 0.516 nan 8.310 nan 0.000 0.505 15 P HA 0.219 nan 4.420 nan 0.000 0.266 15 P C -0.144 176.592 177.300 -0.940 0.000 1.561 15 P CA -0.101 62.268 63.100 -1.218 0.000 1.089 15 P CB -0.059 30.838 31.700 -1.338 0.000 1.534 16 Y N 0.099 120.120 120.300 -0.466 0.000 2.130 16 Y HA 0.006 4.551 4.550 -0.008 0.000 0.287 16 Y C 1.429 177.142 175.900 -0.311 0.000 1.124 16 Y CA 1.073 59.037 58.100 -0.227 0.000 1.118 16 Y CB -0.307 38.108 38.460 -0.074 0.000 0.994 16 Y HN -0.252 nan 8.280 nan 0.000 0.497 17 V N 1.155 121.012 119.914 -0.095 0.000 2.623 17 V HA 0.423 4.538 4.120 -0.008 0.000 0.304 17 V C -0.646 175.379 176.094 -0.115 0.000 1.054 17 V CA -0.945 61.267 62.300 -0.147 0.000 0.882 17 V CB 1.834 33.569 31.823 -0.148 0.000 1.002 17 V HN 0.102 nan 8.190 nan 0.000 0.424 18 M N 4.497 124.051 119.600 -0.076 0.000 2.470 18 M HA 0.592 5.067 4.480 -0.008 0.000 0.285 18 M C -0.999 175.351 176.300 0.083 0.000 1.213 18 M CA -0.765 54.529 55.300 -0.011 0.000 0.901 18 M CB 2.442 35.013 32.600 -0.049 0.000 1.718 18 M HN 0.358 nan 8.290 nan 0.000 0.469 19 M N 2.587 122.215 119.600 0.047 0.000 2.269 19 M HA 0.182 4.658 4.480 -0.008 0.000 0.350 19 M C 0.723 177.069 176.300 0.078 0.000 1.429 19 M CA 0.529 55.808 55.300 -0.035 0.000 1.063 19 M CB -0.298 32.130 32.600 -0.287 0.000 1.841 19 M HN 0.629 nan 8.290 nan 0.000 0.455 20 K N 2.490 122.943 120.400 0.088 0.000 2.710 20 K HA -0.128 4.187 4.320 -0.008 0.000 0.345 20 K C 1.025 177.712 176.600 0.145 0.000 0.767 20 K CA 0.904 57.264 56.287 0.122 0.000 0.916 20 K CB 0.062 32.618 32.500 0.093 0.000 0.556 20 K HN 0.562 nan 8.250 nan 0.000 0.910 21 K N 0.499 120.965 120.400 0.110 0.000 2.438 21 K HA 0.022 4.337 4.320 -0.008 0.000 0.206 21 K C -0.075 176.535 176.600 0.017 0.000 1.081 21 K CA 0.234 56.571 56.287 0.084 0.000 1.053 21 K CB 0.318 32.856 32.500 0.064 0.000 0.908 21 K HN 0.426 nan 8.250 nan 0.000 0.556 22 N N -0.538 118.161 118.700 -0.002 0.000 2.466 22 N HA -0.008 4.727 4.740 -0.008 0.000 0.272 22 N C -0.175 175.268 175.510 -0.112 0.000 1.455 22 N CA -0.474 52.528 53.050 -0.080 0.000 0.875 22 N CB -0.597 37.867 38.487 -0.039 0.000 1.372 22 N HN 0.186 nan 8.380 nan 0.000 0.492 23 H N -1.657 117.385 119.070 -0.047 0.000 2.996 23 H HA 0.277 4.828 4.556 -0.008 0.000 0.285 23 H C 0.750 176.034 175.328 -0.074 0.000 1.092 23 H CA 0.970 56.965 56.048 -0.090 0.000 1.221 23 H CB -0.648 29.037 29.762 -0.128 0.000 1.277 23 H HN 0.430 nan 8.280 nan 0.000 0.668 24 E N 1.082 121.118 120.200 -0.274 0.000 2.583 24 E HA 0.303 4.649 4.350 -0.008 0.000 0.213 24 E C 1.101 177.639 176.600 -0.104 0.000 0.989 24 E CA 0.328 56.596 56.400 -0.219 0.000 0.991 24 E CB 0.056 29.600 29.700 -0.259 0.000 1.040 24 E HN 0.783 nan 8.360 nan 0.000 0.481 25 M N -0.840 118.715 119.600 -0.076 0.000 2.541 25 M HA 0.437 4.912 4.480 -0.008 0.000 0.429 25 M C -1.449 174.832 176.300 -0.032 0.000 1.133 25 M CA 0.120 55.392 55.300 -0.047 0.000 0.902 25 M CB 0.539 33.112 32.600 -0.045 0.000 1.712 25 M HN 0.065 nan 8.290 nan 0.000 0.577 26 L N 0.977 122.182 121.223 -0.032 0.000 2.354 26 L HA 0.901 5.236 4.340 -0.008 0.000 0.264 26 L C 0.074 176.919 176.870 -0.042 0.000 1.008 26 L CA -0.456 54.366 54.840 -0.030 0.000 0.819 26 L CB 1.851 43.893 42.059 -0.028 0.000 1.339 26 L HN 0.190 nan 8.230 nan 0.000 0.420 27 E N 0.249 120.426 120.200 -0.039 0.000 2.249 27 E HA 0.727 5.072 4.350 -0.008 0.000 0.263 27 E C 0.494 177.068 176.600 -0.044 0.000 0.950 27 E CA -0.327 56.049 56.400 -0.040 0.000 0.827 27 E CB 1.285 30.970 29.700 -0.026 0.000 1.220 27 E HN 1.067 nan 8.360 nan 0.000 0.411 28 G N 0.980 109.761 108.800 -0.031 0.000 2.651 28 G HA2 -0.386 3.569 3.960 -0.008 0.000 0.315 28 G HA3 -0.386 3.569 3.960 -0.008 0.000 0.315 28 G C 0.989 175.910 174.900 0.036 0.000 1.258 28 G CA 0.911 46.010 45.100 -0.002 0.000 1.002 28 G HN 0.799 nan 8.290 nan 0.000 0.551 29 N N 2.245 120.963 118.700 0.030 0.000 2.331 29 N HA -0.003 4.733 4.740 -0.008 0.000 0.180 29 N C 2.111 177.702 175.510 0.135 0.000 1.019 29 N CA 1.569 54.698 53.050 0.133 0.000 0.881 29 N CB -0.271 38.194 38.487 -0.036 0.000 0.972 29 N HN 0.824 nan 8.380 nan 0.000 0.435 30 E N 1.086 121.307 120.200 0.035 0.000 2.478 30 E HA -0.089 4.257 4.350 -0.008 0.000 0.198 30 E C 1.052 177.638 176.600 -0.023 0.000 1.046 30 E CA 0.326 56.744 56.400 0.030 0.000 0.870 30 E CB -0.204 29.505 29.700 0.015 0.000 0.818 30 E HN 0.410 nan 8.360 nan 0.000 0.527 31 R N 0.082 120.485 120.500 -0.160 0.000 2.189 31 R HA 0.011 4.346 4.340 -0.008 0.000 0.218 31 R C 0.161 176.269 176.300 -0.320 0.000 1.074 31 R CA 0.671 56.584 56.100 -0.312 0.000 0.991 31 R CB -0.205 29.726 30.300 -0.615 0.000 0.883 31 R HN 0.176 nan 8.270 nan 0.000 0.457 32 Y N 0.956 121.274 120.300 0.029 0.000 2.487 32 Y HA 0.278 4.823 4.550 -0.008 0.000 0.337 32 Y C 0.231 176.143 175.900 0.020 0.000 1.076 32 Y CA -1.364 56.738 58.100 0.003 0.000 1.115 32 Y CB 1.440 39.893 38.460 -0.012 0.000 1.235 32 Y HN 0.023 nan 8.280 nan 0.000 0.468 33 E N 0.089 120.382 120.200 0.156 0.000 2.413 33 E HA 0.847 5.192 4.350 -0.008 0.000 0.277 33 E C -0.724 175.703 176.600 -0.287 0.000 0.958 33 E CA -1.228 55.211 56.400 0.066 0.000 0.779 33 E CB 2.618 32.449 29.700 0.218 0.000 1.278 33 E HN 0.886 nan 8.360 nan 0.000 0.456 34 G N -0.034 108.286 108.800 -0.799 0.000 2.351 34 G HA2 -0.143 3.812 3.960 -0.008 0.000 0.353 34 G HA3 -0.143 3.812 3.960 -0.008 0.000 0.353 34 G C -0.526 173.464 174.900 -1.517 0.000 1.358 34 G CA -0.335 43.658 45.100 -1.845 0.000 0.995 34 G HN 0.659 nan 8.290 nan 0.000 0.611 35 Y N -0.137 119.119 120.300 -1.740 0.000 2.081 35 Y HA -0.203 4.343 4.550 -0.007 0.000 0.280 35 Y C 3.029 178.804 175.900 -0.209 0.000 1.163 35 Y CA 3.284 61.010 58.100 -0.624 0.000 1.135 35 Y CB -0.376 38.038 38.460 -0.077 0.000 0.970 35 Y HN 0.570 nan 8.280 nan 0.000 0.498 36 C N -1.034 118.297 119.300 0.052 0.000 2.446 36 C HA -0.074 4.381 4.460 -0.008 0.000 0.279 36 C C 2.747 177.647 174.990 -0.150 0.000 1.366 36 C CA 0.780 59.786 59.018 -0.020 0.000 1.763 36 C CB -1.098 26.692 27.740 0.083 0.000 1.929 36 C HN 0.533 nan 8.230 nan 0.000 0.509 37 V N 1.176 120.996 119.914 -0.157 0.000 2.307 37 V HA -0.184 3.931 4.120 -0.008 0.000 0.245 37 V C 2.091 178.161 176.094 -0.041 0.000 1.045 37 V CA 2.181 64.441 62.300 -0.067 0.000 1.024 37 V CB -0.616 31.196 31.823 -0.019 0.000 0.651 37 V HN 0.450 nan 8.190 nan 0.000 0.449 38 D N -0.195 120.175 120.400 -0.049 0.000 2.144 38 D HA -0.122 4.513 4.640 -0.008 0.000 0.200 38 D C 1.911 178.134 176.300 -0.128 0.000 0.978 38 D CA 0.905 54.910 54.000 0.007 0.000 0.833 38 D CB -0.228 40.667 40.800 0.159 0.000 0.961 38 D HN 0.310 nan 8.370 nan 0.000 0.470 39 L N 1.024 122.080 121.223 -0.278 0.000 2.027 39 L HA -0.010 4.325 4.340 -0.008 0.000 0.206 39 L C 2.120 178.818 176.870 -0.287 0.000 1.074 39 L CA 1.614 56.241 54.840 -0.355 0.000 0.745 39 L CB -1.004 40.736 42.059 -0.532 0.000 0.898 39 L HN -0.030 nan 8.230 nan 0.000 0.433 40 A N -0.389 122.260 122.820 -0.287 0.000 1.908 40 A HA -0.165 4.150 4.320 -0.008 0.000 0.218 40 A C 2.461 179.696 177.584 -0.582 0.000 1.181 40 A CA 2.142 53.933 52.037 -0.410 0.000 0.627 40 A CB -1.227 17.553 19.000 -0.366 0.000 0.818 40 A HN 0.587 nan 8.150 nan 0.000 0.445 41 A N -0.529 122.108 122.820 -0.305 0.000 1.851 41 A HA -0.201 4.114 4.320 -0.008 0.000 0.216 41 A C 2.026 179.524 177.584 -0.144 0.000 1.195 41 A CA 1.739 53.704 52.037 -0.121 0.000 0.622 41 A CB -0.586 18.454 19.000 0.066 0.000 0.831 41 A HN 0.512 nan 8.150 nan 0.000 0.444 42 E N -0.393 119.755 120.200 -0.087 0.000 2.077 42 E HA -0.143 4.202 4.350 -0.008 0.000 0.193 42 E C 2.100 178.704 176.600 0.006 0.000 0.989 42 E CA 0.924 57.341 56.400 0.028 0.000 0.800 42 E CB -0.300 29.450 29.700 0.082 0.000 0.746 42 E HN 0.543 nan 8.360 nan 0.000 0.452 43 I N 1.169 121.647 120.570 -0.153 0.000 2.151 43 I HA -0.278 3.887 4.170 -0.008 0.000 0.243 43 I C 2.504 178.387 176.117 -0.390 0.000 1.080 43 I CA 1.315 62.510 61.300 -0.174 0.000 1.339 43 I CB -1.432 36.483 38.000 -0.143 0.000 1.039 43 I HN -0.025 nan 8.210 nan 0.000 0.409 44 A N 0.845 123.247 122.820 -0.697 0.000 1.898 44 A HA -0.215 4.100 4.320 -0.008 0.000 0.216 44 A C 2.641 179.797 177.584 -0.713 0.000 1.181 44 A CA 2.662 53.910 52.037 -1.314 0.000 0.620 44 A CB -0.865 17.595 19.000 -0.900 0.000 0.819 44 A HN 0.443 nan 8.150 nan 0.000 0.442 45 K N -0.813 119.381 120.400 -0.343 0.000 2.097 45 K HA -0.164 4.151 4.320 -0.008 0.000 0.205 45 K C 1.949 178.389 176.600 -0.268 0.000 1.050 45 K CA 1.671 57.814 56.287 -0.239 0.000 0.938 45 K CB -1.135 31.255 32.500 -0.183 0.000 0.718 45 K HN 0.797 nan 8.250 nan 0.000 0.442 46 H N -0.918 118.035 119.070 -0.195 0.000 2.403 46 H HA 0.008 4.559 4.556 -0.008 0.000 0.298 46 H C 2.058 177.323 175.328 -0.105 0.000 1.059 46 H CA 1.527 57.502 56.048 -0.121 0.000 1.363 46 H CB -0.014 29.692 29.762 -0.093 0.000 1.410 46 H HN 0.531 nan 8.280 nan 0.000 0.528 47 C N 0.044 119.307 119.300 -0.061 0.000 2.618 47 C HA 0.223 4.679 4.460 -0.008 0.000 0.264 47 C C 1.592 176.583 174.990 0.002 0.000 1.334 47 C CA 0.508 59.541 59.018 0.025 0.000 1.731 47 C CB -0.712 27.152 27.740 0.206 0.000 1.852 47 C HN 0.773 nan 8.230 nan 0.000 0.566 48 G N 1.893 110.600 108.800 -0.155 0.000 2.314 48 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.292 48 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.292 48 G C -0.332 174.586 174.900 0.031 0.000 1.059 48 G CA 0.576 45.628 45.100 -0.080 0.000 0.982 48 G HN 0.736 nan 8.290 nan 0.000 0.505 49 F N -2.245 117.738 119.950 0.054 0.000 2.593 49 F HA 0.961 5.483 4.527 -0.008 0.000 0.320 49 F C -0.051 175.833 175.800 0.141 0.000 1.060 49 F CA -1.809 56.235 58.000 0.073 0.000 0.940 49 F CB 0.866 39.902 39.000 0.059 0.000 1.268 49 F HN 0.375 nan 8.300 nan 0.000 0.475 50 K N 1.194 121.839 120.400 0.408 0.000 2.118 50 K HA 0.684 5.000 4.320 -0.008 0.000 0.267 50 K C -1.639 175.261 176.600 0.500 0.000 0.991 50 K CA -0.195 56.279 56.287 0.312 0.000 0.916 50 K CB 0.497 33.072 32.500 0.124 0.000 1.041 50 K HN 0.962 nan 8.250 nan 0.000 0.455 51 Y N -1.603 118.840 120.300 0.237 0.000 2.581 51 Y HA 0.688 5.233 4.550 -0.008 0.000 0.345 51 Y C -0.334 175.633 175.900 0.112 0.000 1.036 51 Y CA -1.766 56.462 58.100 0.214 0.000 1.042 51 Y CB 1.919 40.576 38.460 0.329 0.000 1.289 51 Y HN 0.549 nan 8.280 nan 0.000 0.471 52 K N 3.389 123.855 120.400 0.110 0.000 2.394 52 K HA 0.493 4.809 4.320 -0.008 0.000 0.260 52 K C -1.381 175.299 176.600 0.135 0.000 0.967 52 K CA -0.561 55.743 56.287 0.028 0.000 0.855 52 K CB 0.859 33.373 32.500 0.023 0.000 1.101 52 K HN 0.911 nan 8.250 nan 0.000 0.433 53 L N 3.877 125.197 121.223 0.162 0.000 2.499 53 L HA 0.109 4.445 4.340 -0.008 0.000 0.273 53 L C 0.387 177.253 176.870 -0.007 0.000 1.195 53 L CA 0.330 55.212 54.840 0.070 0.000 0.882 53 L CB 0.542 42.602 42.059 0.002 0.000 1.133 53 L HN 0.764 nan 8.230 nan 0.000 0.483 54 T N 1.622 116.126 114.554 -0.083 0.000 2.991 54 T HA 0.469 4.814 4.350 -0.008 0.000 0.303 54 T C -0.469 174.153 174.700 -0.130 0.000 1.015 54 T CA -0.899 61.166 62.100 -0.059 0.000 1.007 54 T CB 1.227 70.091 68.868 -0.007 0.000 1.034 54 T HN 0.161 nan 8.240 nan 0.000 0.446 55 I N 3.970 124.462 120.570 -0.131 0.000 2.471 55 I HA 0.179 4.344 4.170 -0.008 0.000 0.286 55 I C 1.257 177.322 176.117 -0.088 0.000 1.079 55 I CA -0.862 60.352 61.300 -0.143 0.000 1.398 55 I CB 0.870 38.811 38.000 -0.099 0.000 1.403 55 I HN 0.675 nan 8.210 nan 0.000 0.530 56 V N 7.869 127.719 119.914 -0.107 0.000 2.644 56 V HA 0.030 4.145 4.120 -0.008 0.000 0.305 56 V C 1.626 177.687 176.094 -0.054 0.000 1.053 56 V CA 0.982 63.236 62.300 -0.077 0.000 1.186 56 V CB 0.945 32.708 31.823 -0.101 0.000 0.895 56 V HN 1.038 nan 8.190 nan 0.000 0.490 57 G N 5.086 113.871 108.800 -0.025 0.000 2.514 57 G HA2 -0.283 3.672 3.960 -0.008 0.000 0.217 57 G HA3 -0.283 3.672 3.960 -0.008 0.000 0.217 57 G C 0.872 175.764 174.900 -0.013 0.000 1.198 57 G CA 0.989 46.081 45.100 -0.012 0.000 0.780 57 G HN 1.022 nan 8.290 nan 0.000 0.565 58 D N 0.050 120.446 120.400 -0.006 0.000 2.392 58 D HA 0.181 4.816 4.640 -0.008 0.000 0.228 58 D C 1.794 178.084 176.300 -0.017 0.000 1.003 58 D CA 0.779 54.779 54.000 0.000 0.000 0.917 58 D CB -0.942 39.871 40.800 0.022 0.000 0.890 58 D HN 0.600 nan 8.370 nan 0.000 0.532 59 G N 0.059 108.827 108.800 -0.053 0.000 2.321 59 G HA2 -0.364 3.592 3.960 -0.008 0.000 0.287 59 G HA3 -0.364 3.592 3.960 -0.008 0.000 0.287 59 G C 0.012 174.842 174.900 -0.117 0.000 1.018 59 G CA 0.623 45.665 45.100 -0.097 0.000 0.855 59 G HN 0.500 nan 8.290 nan 0.000 0.507 60 K N -1.987 118.357 120.400 -0.093 0.000 2.238 60 K HA 0.614 4.929 4.320 -0.008 0.000 0.239 60 K C 0.575 177.111 176.600 -0.106 0.000 0.987 60 K CA -1.083 55.184 56.287 -0.033 0.000 0.857 60 K CB 1.117 33.661 32.500 0.074 0.000 1.154 60 K HN 0.014 nan 8.250 nan 0.000 0.439 61 Y N 0.177 120.520 120.300 0.071 0.000 2.301 61 Y HA 0.161 4.707 4.550 -0.007 0.000 0.295 61 Y C 0.969 176.937 175.900 0.114 0.000 1.119 61 Y CA 0.817 58.957 58.100 0.066 0.000 1.162 61 Y CB 0.834 39.331 38.460 0.061 0.000 1.046 61 Y HN 0.777 nan 8.280 nan 0.000 0.538 62 G N -0.510 108.487 108.800 0.329 0.000 2.350 62 G HA2 0.475 4.430 3.960 -0.008 0.000 0.274 62 G HA3 0.475 4.430 3.960 -0.008 0.000 0.274 62 G C -1.775 173.401 174.900 0.459 0.000 1.621 62 G CA -0.495 44.833 45.100 0.380 0.000 0.935 62 G HN 0.437 nan 8.290 nan 0.000 0.694 63 A N 2.274 125.333 122.820 0.398 0.000 2.566 63 A HA 0.870 5.185 4.320 -0.008 0.000 0.297 63 A C -0.199 177.206 177.584 -0.297 0.000 1.059 63 A CA -0.674 51.424 52.037 0.100 0.000 0.691 63 A CB 1.614 20.643 19.000 0.047 0.000 1.282 63 A HN 1.187 nan 8.150 nan 0.000 0.401 64 R N 2.039 121.936 120.500 -1.004 0.000 2.248 64 R HA 0.127 4.462 4.340 -0.008 0.000 0.328 64 R C -0.679 175.342 176.300 -0.465 0.000 1.067 64 R CA -0.348 55.087 56.100 -1.108 0.000 0.924 64 R CB 0.408 29.828 30.300 -1.467 0.000 1.013 64 R HN 0.799 nan 8.270 nan 0.000 0.454 65 D N 3.940 124.173 120.400 -0.278 0.000 2.412 65 D HA -0.023 4.613 4.640 -0.008 0.000 0.257 65 D C -0.558 175.653 176.300 -0.149 0.000 1.217 65 D CA 0.154 54.063 54.000 -0.152 0.000 0.897 65 D CB 0.722 41.471 40.800 -0.085 0.000 1.132 65 D HN 0.612 nan 8.370 nan 0.000 0.493 66 A N 3.512 126.260 122.820 -0.120 0.000 2.546 66 A HA 0.406 4.721 4.320 -0.008 0.000 0.243 66 A C 1.283 178.830 177.584 -0.062 0.000 1.063 66 A CA 1.137 53.121 52.037 -0.089 0.000 0.757 66 A CB -0.274 18.691 19.000 -0.057 0.000 0.991 66 A HN 0.976 nan 8.150 nan 0.000 0.503 67 D N 0.419 120.787 120.400 -0.054 0.000 2.894 67 D HA -0.257 4.379 4.640 -0.008 0.000 0.222 67 D C 1.516 177.793 176.300 -0.037 0.000 1.172 67 D CA 2.071 56.049 54.000 -0.037 0.000 1.979 67 D CB -1.973 38.810 40.800 -0.028 0.000 1.320 67 D HN 1.093 nan 8.370 nan 0.000 0.570 68 T N -0.467 114.059 114.554 -0.046 0.000 3.043 68 T HA 0.130 4.475 4.350 -0.008 0.000 0.263 68 T C 1.168 175.842 174.700 -0.044 0.000 1.094 68 T CA 1.966 64.042 62.100 -0.040 0.000 1.127 68 T CB -0.273 68.572 68.868 -0.039 0.000 0.905 68 T HN 0.679 nan 8.240 nan 0.000 0.490 69 K N 0.407 120.758 120.400 -0.080 0.000 3.193 69 K HA -0.157 4.159 4.320 -0.008 0.000 0.294 69 K C -0.129 176.416 176.600 -0.092 0.000 1.185 69 K CA 0.500 56.720 56.287 -0.112 0.000 0.866 69 K CB -2.393 30.079 32.500 -0.045 0.000 1.227 69 K HN 0.496 nan 8.250 nan 0.000 0.467 70 I N 0.691 121.230 120.570 -0.052 0.000 2.342 70 I HA 0.110 4.275 4.170 -0.008 0.000 0.291 70 I C 0.709 176.879 176.117 0.089 0.000 1.010 70 I CA -0.674 60.678 61.300 0.087 0.000 1.308 70 I CB 0.401 38.415 38.000 0.025 0.000 1.400 70 I HN -0.021 nan 8.210 nan 0.000 0.488 71 W N 6.868 128.354 121.300 0.310 0.000 2.253 71 W HA 0.083 4.738 4.660 -0.009 0.000 0.322 71 W C 0.638 177.303 176.519 0.244 0.000 1.342 71 W CA -0.149 57.319 57.345 0.206 0.000 1.218 71 W CB 0.303 29.796 29.460 0.056 0.000 1.205 71 W HN 0.540 nan 8.180 nan 0.000 0.551 72 N N 1.974 120.897 118.700 0.372 0.000 2.725 72 N HA 0.770 5.505 4.740 -0.008 0.000 0.312 72 N C 0.603 176.258 175.510 0.241 0.000 1.295 72 N CA 0.016 53.218 53.050 0.253 0.000 0.914 72 N CB -0.213 38.362 38.487 0.146 0.000 1.177 72 N HN 0.669 nan 8.380 nan 0.000 0.601 73 G N -0.779 108.108 108.800 0.144 0.000 2.641 73 G HA2 -0.305 3.650 3.960 -0.008 0.000 0.254 73 G HA3 -0.305 3.650 3.960 -0.008 0.000 0.254 73 G C 0.637 175.574 174.900 0.062 0.000 1.315 73 G CA 0.551 45.702 45.100 0.086 0.000 0.907 73 G HN 0.665 nan 8.290 nan 0.000 0.572 74 M N -0.457 119.150 119.600 0.013 0.000 2.213 74 M HA -0.088 4.388 4.480 -0.008 0.000 0.263 74 M C 2.758 179.035 176.300 -0.039 0.000 1.062 74 M CA 1.847 57.133 55.300 -0.023 0.000 1.105 74 M CB -0.536 32.038 32.600 -0.042 0.000 1.385 74 M HN 0.391 nan 8.290 nan 0.000 0.417 75 V N 0.487 120.397 119.914 -0.008 0.000 2.255 75 V HA -0.233 3.882 4.120 -0.008 0.000 0.247 75 V C 2.622 178.603 176.094 -0.187 0.000 1.051 75 V CA 2.296 64.499 62.300 -0.163 0.000 1.018 75 V CB -1.822 29.905 31.823 -0.160 0.000 0.641 75 V HN 0.622 nan 8.190 nan 0.000 0.445 76 G N -0.262 108.578 108.800 0.068 0.000 2.491 76 G HA2 -0.267 3.688 3.960 -0.008 0.000 0.218 76 G HA3 -0.267 3.688 3.960 -0.008 0.000 0.218 76 G C 1.435 176.388 174.900 0.088 0.000 1.180 76 G CA 0.946 46.147 45.100 0.168 0.000 0.774 76 G HN 0.512 nan 8.290 nan 0.000 0.562 77 E N 0.482 120.721 120.200 0.066 0.000 2.097 77 E HA -0.137 4.209 4.350 -0.008 0.000 0.196 77 E C 2.683 179.255 176.600 -0.047 0.000 1.000 77 E CA 0.895 57.313 56.400 0.031 0.000 0.804 77 E CB -0.377 29.319 29.700 -0.007 0.000 0.740 77 E HN 0.500 nan 8.360 nan 0.000 0.454 78 L N 0.182 121.323 121.223 -0.137 0.000 2.044 78 L HA -0.110 4.225 4.340 -0.008 0.000 0.205 78 L C 2.607 179.316 176.870 -0.267 0.000 1.075 78 L CA 0.603 55.323 54.840 -0.200 0.000 0.747 78 L CB -0.538 41.363 42.059 -0.264 0.000 0.903 78 L HN -0.051 nan 8.230 nan 0.000 0.435 79 V N -1.062 118.595 119.914 -0.427 0.000 2.594 79 V HA -0.268 3.848 4.120 -0.008 0.000 0.253 79 V C 1.556 177.298 176.094 -0.586 0.000 1.069 79 V CA 1.617 63.544 62.300 -0.623 0.000 1.082 79 V CB -0.636 30.618 31.823 -0.948 0.000 0.680 79 V HN 0.388 nan 8.190 nan 0.000 0.469 80 Y N -0.215 120.064 120.300 -0.036 0.000 2.507 80 Y HA 0.514 5.060 4.550 -0.008 0.000 0.254 80 Y C 1.782 177.667 175.900 -0.025 0.000 1.171 80 Y CA -0.156 57.938 58.100 -0.011 0.000 1.238 80 Y CB 0.065 38.535 38.460 0.016 0.000 1.148 80 Y HN 0.246 nan 8.280 nan 0.000 0.525 81 G N 0.236 109.051 108.800 0.024 0.000 2.136 81 G HA2 -0.293 3.662 3.960 -0.008 0.000 0.242 81 G HA3 -0.293 3.662 3.960 -0.008 0.000 0.242 81 G C 1.294 176.199 174.900 0.007 0.000 0.989 81 G CA 0.484 45.584 45.100 -0.002 0.000 0.682 81 G HN 0.234 nan 8.290 nan 0.000 0.522 82 K N -0.233 120.182 120.400 0.025 0.000 2.305 82 K HA 0.470 4.785 4.320 -0.008 0.000 0.199 82 K C 1.249 177.841 176.600 -0.014 0.000 1.047 82 K CA 1.265 57.562 56.287 0.017 0.000 0.976 82 K CB 0.194 32.718 32.500 0.040 0.000 0.765 82 K HN 1.088 nan 8.250 nan 0.000 0.474 83 A N 0.883 123.681 122.820 -0.037 0.000 2.413 83 A HA 0.408 4.723 4.320 -0.008 0.000 0.307 83 A C -0.210 177.321 177.584 -0.087 0.000 1.087 83 A CA -0.658 51.344 52.037 -0.058 0.000 0.750 83 A CB 1.267 20.229 19.000 -0.063 0.000 1.296 83 A HN -0.070 nan 8.150 nan 0.000 0.423 84 D N 0.002 120.341 120.400 -0.102 0.000 2.305 84 D HA 0.182 4.817 4.640 -0.008 0.000 0.206 84 D C -0.017 176.187 176.300 -0.161 0.000 0.974 84 D CA 1.300 55.216 54.000 -0.140 0.000 0.871 84 D CB 0.602 41.297 40.800 -0.176 0.000 0.947 84 D HN 0.479 nan 8.370 nan 0.000 0.516 85 I N -0.356 120.131 120.570 -0.138 0.000 2.771 85 I HA 0.334 4.499 4.170 -0.008 0.000 0.291 85 I C -2.089 173.971 176.117 -0.095 0.000 1.527 85 I CA -0.663 60.559 61.300 -0.130 0.000 1.024 85 I CB 1.902 39.817 38.000 -0.142 0.000 1.388 85 I HN -0.220 nan 8.210 nan 0.000 0.447 86 A N 8.040 130.809 122.820 -0.085 0.000 2.271 86 A HA 0.767 5.082 4.320 -0.008 0.000 0.317 86 A C -0.884 176.695 177.584 -0.007 0.000 1.245 86 A CA -0.405 51.600 52.037 -0.053 0.000 0.857 86 A CB 0.518 19.486 19.000 -0.053 0.000 1.175 86 A HN 0.563 nan 8.150 nan 0.000 0.512 87 I N 2.836 123.388 120.570 -0.030 0.000 2.460 87 I HA 0.552 4.717 4.170 -0.008 0.000 0.277 87 I C 0.280 176.383 176.117 -0.023 0.000 1.057 87 I CA 0.127 61.401 61.300 -0.043 0.000 1.179 87 I CB 0.936 38.865 38.000 -0.119 0.000 1.329 87 I HN 0.745 nan 8.210 nan 0.000 0.478 88 A N 7.572 130.440 122.820 0.080 0.000 2.610 88 A HA 0.708 5.023 4.320 -0.008 0.000 0.291 88 A C -2.739 174.852 177.584 0.011 0.000 1.086 88 A CA -1.171 50.878 52.037 0.020 0.000 0.677 88 A CB 1.508 20.494 19.000 -0.023 0.000 1.278 88 A HN 0.312 nan 8.150 nan 0.000 0.414 89 P HA 0.163 nan 4.420 nan 0.000 0.235 89 P C -0.700 176.063 177.300 -0.894 0.000 1.720 89 P CA 0.326 62.479 63.100 -1.578 0.000 1.003 89 P CB -0.478 29.993 31.700 -2.048 0.000 1.968 90 L N 2.125 123.221 121.223 -0.211 0.000 2.257 90 L HA 0.314 4.649 4.340 -0.008 0.000 0.290 90 L C 0.125 177.089 176.870 0.156 0.000 1.044 90 L CA 0.031 54.952 54.840 0.134 0.000 0.810 90 L CB 0.908 43.175 42.059 0.347 0.000 1.193 90 L HN -0.072 nan 8.230 nan 0.000 0.425 91 T N 6.433 121.029 114.554 0.069 0.000 2.834 91 T HA 0.315 4.661 4.350 -0.008 0.000 0.298 91 T C 0.575 175.014 174.700 -0.435 0.000 0.966 91 T CA 0.008 62.058 62.100 -0.083 0.000 1.141 91 T CB -0.117 68.697 68.868 -0.090 0.000 0.905 91 T HN 0.400 nan 8.240 nan 0.000 0.535 92 I N 4.657 124.755 120.570 -0.788 0.000 2.581 92 I HA 0.149 4.314 4.170 -0.008 0.000 0.285 92 I C 1.189 177.004 176.117 -0.505 0.000 1.129 92 I CA 0.144 60.721 61.300 -1.205 0.000 1.397 92 I CB -0.076 37.411 38.000 -0.854 0.000 1.399 92 I HN 0.704 nan 8.210 nan 0.000 0.537 93 T N 2.785 117.166 114.554 -0.287 0.000 2.901 93 T HA 0.344 4.689 4.350 -0.008 0.000 0.293 93 T C 0.485 175.197 174.700 0.020 0.000 1.084 93 T CA -0.933 61.122 62.100 -0.074 0.000 1.008 93 T CB 1.819 70.699 68.868 0.019 0.000 1.170 93 T HN 0.383 nan 8.240 nan 0.000 0.509 94 L N 2.519 123.758 121.223 0.027 0.000 1.989 94 L HA -0.058 4.278 4.340 -0.008 0.000 0.211 94 L C 2.694 179.624 176.870 0.099 0.000 1.071 94 L CA 2.706 57.574 54.840 0.048 0.000 0.749 94 L CB -1.100 40.976 42.059 0.028 0.000 0.890 94 L HN 0.795 nan 8.230 nan 0.000 0.431 95 V N -2.060 117.936 119.914 0.137 0.000 2.392 95 V HA -0.269 3.846 4.120 -0.008 0.000 0.249 95 V C 2.590 178.858 176.094 0.290 0.000 1.059 95 V CA 2.105 64.548 62.300 0.239 0.000 1.051 95 V CB -1.109 30.887 31.823 0.287 0.000 0.658 95 V HN 0.519 nan 8.190 nan 0.000 0.455 96 R N 0.297 120.936 120.500 0.231 0.000 2.073 96 R HA -0.066 4.270 4.340 -0.008 0.000 0.229 96 R C 2.421 178.748 176.300 0.045 0.000 1.120 96 R CA 1.477 57.615 56.100 0.064 0.000 0.967 96 R CB -0.364 30.120 30.300 0.307 0.000 0.862 96 R HN 0.592 nan 8.270 nan 0.000 0.436 97 E N 1.321 121.640 120.200 0.199 0.000 2.338 97 E HA -0.160 4.186 4.350 -0.008 0.000 0.197 97 E C 1.207 177.823 176.600 0.027 0.000 1.007 97 E CA 1.173 57.667 56.400 0.155 0.000 0.849 97 E CB 0.091 29.905 29.700 0.189 0.000 0.774 97 E HN 0.320 nan 8.360 nan 0.000 0.506 98 E N -0.662 119.558 120.200 0.033 0.000 2.204 98 E HA -0.126 4.219 4.350 -0.008 0.000 0.194 98 E C 1.848 178.425 176.600 -0.040 0.000 0.989 98 E CA 1.458 57.871 56.400 0.022 0.000 0.824 98 E CB 0.199 29.946 29.700 0.079 0.000 0.756 98 E HN 0.400 nan 8.360 nan 0.000 0.477 99 V N -1.504 118.323 119.914 -0.145 0.000 3.455 99 V HA 0.256 4.371 4.120 -0.008 0.000 0.250 99 V C 0.869 176.744 176.094 -0.365 0.000 1.230 99 V CA -0.236 61.900 62.300 -0.274 0.000 1.105 99 V CB -0.161 31.372 31.823 -0.483 0.000 0.850 99 V HN 0.142 nan 8.190 nan 0.000 0.461 100 I N -2.172 118.161 120.570 -0.394 0.000 3.145 100 I HA 0.742 4.907 4.170 -0.008 0.000 0.313 100 I C -1.526 174.375 176.117 -0.361 0.000 1.122 100 I CA -0.805 60.239 61.300 -0.428 0.000 0.987 100 I CB 2.226 39.863 38.000 -0.605 0.000 1.236 100 I HN -0.174 nan 8.210 nan 0.000 0.453 101 D N 2.363 122.553 120.400 -0.350 0.000 2.177 101 D HA 0.507 5.142 4.640 -0.008 0.000 0.247 101 D C -1.236 174.860 176.300 -0.340 0.000 1.063 101 D CA 0.348 54.213 54.000 -0.225 0.000 0.867 101 D CB 1.524 42.240 40.800 -0.140 0.000 1.168 101 D HN 0.282 nan 8.370 nan 0.000 0.445 102 F N 0.754 120.682 119.950 -0.038 0.000 2.480 102 F HA 0.240 4.763 4.527 -0.007 0.000 0.329 102 F C 1.247 177.053 175.800 0.011 0.000 1.091 102 F CA -0.822 57.173 58.000 -0.008 0.000 0.972 102 F CB 1.336 40.328 39.000 -0.013 0.000 1.150 102 F HN 0.164 nan 8.300 nan 0.000 0.467 103 S N 2.481 118.334 115.700 0.254 0.000 2.617 103 S HA 0.266 4.732 4.470 -0.008 0.000 0.255 103 S C 0.110 174.811 174.600 0.167 0.000 1.318 103 S CA -0.949 57.359 58.200 0.180 0.000 0.978 103 S CB 0.379 63.699 63.200 0.200 0.000 0.961 103 S HN 0.385 nan 8.310 nan 0.000 0.582 104 K N 1.771 122.238 120.400 0.112 0.000 2.380 104 K HA 0.267 4.583 4.320 -0.008 0.000 0.267 104 K C -2.350 174.296 176.600 0.076 0.000 0.990 104 K CA -1.885 54.442 56.287 0.067 0.000 0.946 104 K CB -0.615 31.913 32.500 0.047 0.000 0.937 104 K HN 0.517 nan 8.250 nan 0.000 0.491 105 P HA -0.041 nan 4.420 nan 0.000 0.265 105 P C 0.136 177.430 177.300 -0.011 0.000 1.193 105 P CA 0.236 63.265 63.100 -0.118 0.000 0.765 105 P CB 0.075 31.649 31.700 -0.210 0.000 0.823 106 F N 0.747 120.750 119.950 0.089 0.000 2.695 106 F HA 0.525 5.048 4.527 -0.007 0.000 0.303 106 F C 0.496 176.374 175.800 0.130 0.000 1.091 106 F CA -0.494 57.584 58.000 0.130 0.000 1.300 106 F CB 0.212 39.334 39.000 0.203 0.000 1.071 106 F HN 0.109 nan 8.300 nan 0.000 0.578 107 M N 0.850 120.259 119.600 -0.320 0.000 2.325 107 M HA 0.431 4.906 4.480 -0.008 0.000 0.285 107 M C -1.462 174.558 176.300 -0.467 0.000 1.119 107 M CA -0.273 54.859 55.300 -0.281 0.000 0.959 107 M CB 1.925 34.404 32.600 -0.201 0.000 1.737 107 M HN -0.074 nan 8.290 nan 0.000 0.486 108 S N 5.270 120.758 115.700 -0.352 0.000 2.610 108 S HA 0.853 5.318 4.470 -0.008 0.000 0.273 108 S C -0.809 173.525 174.600 -0.443 0.000 1.274 108 S CA -0.758 57.218 58.200 -0.372 0.000 1.023 108 S CB 1.175 64.231 63.200 -0.240 0.000 0.962 108 S HN 0.601 nan 8.310 nan 0.000 0.523 109 L N -0.986 119.961 121.223 -0.461 0.000 2.838 109 L HA 0.971 5.306 4.340 -0.008 0.000 0.266 109 L C -0.497 176.173 176.870 -0.334 0.000 1.040 109 L CA -0.744 53.859 54.840 -0.396 0.000 0.906 109 L CB 1.053 42.797 42.059 -0.524 0.000 1.501 109 L HN 0.768 nan 8.230 nan 0.000 0.407 110 G N 0.267 108.907 108.800 -0.268 0.000 2.619 110 G HA2 0.661 4.617 3.960 -0.008 0.000 0.296 110 G HA3 0.661 4.617 3.960 -0.008 0.000 0.296 110 G C -0.893 173.836 174.900 -0.285 0.000 1.334 110 G CA -0.875 44.052 45.100 -0.287 0.000 0.934 110 G HN 0.637 nan 8.290 nan 0.000 0.476 111 I N 1.583 121.915 120.570 -0.396 0.000 2.710 111 I HA 0.234 4.399 4.170 -0.008 0.000 0.286 111 I C 0.863 176.841 176.117 -0.231 0.000 1.181 111 I CA 0.583 61.676 61.300 -0.346 0.000 1.430 111 I CB 0.918 38.588 38.000 -0.549 0.000 1.367 111 I HN 0.561 nan 8.210 nan 0.000 0.577 112 S N 6.214 121.827 115.700 -0.144 0.000 2.661 112 S HA 0.703 5.168 4.470 -0.008 0.000 0.285 112 S C -0.738 173.823 174.600 -0.066 0.000 1.138 112 S CA -1.004 57.144 58.200 -0.086 0.000 0.855 112 S CB 1.709 64.876 63.200 -0.054 0.000 1.136 112 S HN 0.386 nan 8.310 nan 0.000 0.484 113 I N 1.868 122.415 120.570 -0.038 0.000 2.321 113 I HA 0.361 4.526 4.170 -0.008 0.000 0.291 113 I C -0.046 176.071 176.117 -0.000 0.000 0.998 113 I CA -0.455 60.823 61.300 -0.036 0.000 1.227 113 I CB 1.462 39.435 38.000 -0.045 0.000 1.368 113 I HN 0.658 nan 8.210 nan 0.000 0.466 114 M N 8.780 128.396 119.600 0.028 0.000 2.209 114 M HA 0.620 5.095 4.480 -0.008 0.000 0.355 114 M C -1.000 175.353 176.300 0.089 0.000 1.171 114 M CA -0.366 54.987 55.300 0.089 0.000 1.069 114 M CB 0.997 33.704 32.600 0.177 0.000 1.622 114 M HN 0.632 nan 8.290 nan 0.000 0.459 115 I N 1.068 121.682 120.570 0.074 0.000 2.892 115 I HA 0.580 4.745 4.170 -0.008 0.000 0.306 115 I C -0.850 175.315 176.117 0.079 0.000 1.078 115 I CA -1.240 60.100 61.300 0.067 0.000 1.032 115 I CB 1.820 39.841 38.000 0.036 0.000 1.229 115 I HN 0.689 nan 8.210 nan 0.000 0.435 116 K N 3.114 123.564 120.400 0.083 0.000 2.448 116 K HA 0.122 4.437 4.320 -0.008 0.000 0.278 116 K C -0.274 176.357 176.600 0.052 0.000 1.009 116 K CA -0.073 56.256 56.287 0.070 0.000 0.995 116 K CB 0.532 33.074 32.500 0.070 0.000 0.917 116 K HN 0.546 nan 8.250 nan 0.000 0.481 117 K N 2.296 122.723 120.400 0.046 0.000 2.504 117 K HA -0.077 4.238 4.320 -0.008 0.000 0.278 117 K C 0.679 177.297 176.600 0.031 0.000 1.025 117 K CA 1.225 57.534 56.287 0.036 0.000 1.093 117 K CB 0.125 32.645 32.500 0.033 0.000 0.873 117 K HN 0.949 nan 8.250 nan 0.000 0.483 118 G N 2.361 111.176 108.800 0.026 0.000 2.134 118 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.209 118 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.209 118 G C 0.104 175.016 174.900 0.021 0.000 0.993 118 G CA -0.166 44.946 45.100 0.021 0.000 0.669 118 G HN 0.566 nan 8.290 nan 0.000 0.519 119 T N 2.083 116.651 114.554 0.024 0.000 2.851 119 T HA 0.446 4.792 4.350 -0.008 0.000 0.298 119 T C -1.485 173.222 174.700 0.012 0.000 0.977 119 T CA -0.530 61.583 62.100 0.022 0.000 1.126 119 T CB 1.469 70.353 68.868 0.028 0.000 0.916 119 T HN -0.006 nan 8.240 nan 0.000 0.529 120 P HA 0.130 nan 4.420 nan 0.000 0.297 120 P C -0.704 176.592 177.300 -0.007 0.000 1.544 120 P CA 0.368 63.470 63.100 0.002 0.000 0.798 120 P CB -0.304 31.398 31.700 0.003 0.000 1.757 121 I N -0.272 120.293 120.570 -0.009 0.000 2.582 121 I HA 0.328 4.493 4.170 -0.008 0.000 0.292 121 I C 1.013 177.119 176.117 -0.018 0.000 1.066 121 I CA -0.833 60.453 61.300 -0.023 0.000 1.053 121 I CB 1.843 39.822 38.000 -0.035 0.000 1.241 121 I HN -0.055 nan 8.210 nan 0.000 0.421 122 E N 3.167 123.353 120.200 -0.023 0.000 2.702 122 E HA 0.432 4.778 4.350 -0.008 0.000 0.225 122 E C 0.192 176.782 176.600 -0.015 0.000 0.942 122 E CA 0.532 56.923 56.400 -0.014 0.000 1.210 122 E CB 0.673 30.367 29.700 -0.010 0.000 1.143 122 E HN 0.719 nan 8.360 nan 0.000 0.544 123 S N -3.015 112.669 115.700 -0.026 0.000 2.595 123 S HA 0.677 5.143 4.470 -0.008 0.000 0.270 123 S C 1.263 175.843 174.600 -0.034 0.000 1.145 123 S CA 0.085 58.276 58.200 -0.015 0.000 0.825 123 S CB 0.996 64.194 63.200 -0.003 0.000 1.107 123 S HN 0.983 nan 8.310 nan 0.000 0.461 124 A N 0.859 123.694 122.820 0.024 0.000 1.933 124 A HA 0.188 4.504 4.320 -0.008 0.000 0.218 124 A C 2.277 179.858 177.584 -0.005 0.000 1.175 124 A CA 2.372 54.435 52.037 0.044 0.000 0.628 124 A CB -1.979 17.223 19.000 0.336 0.000 0.814 124 A HN 1.453 nan 8.150 nan 0.000 0.444 125 E N 0.423 120.628 120.200 0.009 0.000 2.070 125 E HA -0.321 4.024 4.350 -0.008 0.000 0.197 125 E C 1.617 178.188 176.600 -0.048 0.000 1.004 125 E CA 1.872 58.258 56.400 -0.024 0.000 0.805 125 E CB -1.141 28.543 29.700 -0.027 0.000 0.744 125 E HN 0.653 nan 8.360 nan 0.000 0.451 126 D N 0.173 120.541 120.400 -0.055 0.000 2.116 126 D HA -0.121 4.514 4.640 -0.008 0.000 0.193 126 D C 2.048 178.284 176.300 -0.107 0.000 0.998 126 D CA 1.278 55.239 54.000 -0.065 0.000 0.836 126 D CB -0.302 40.464 40.800 -0.057 0.000 0.951 126 D HN 0.447 nan 8.370 nan 0.000 0.449 127 L N 0.598 121.702 121.223 -0.199 0.000 2.056 127 L HA -0.153 4.182 4.340 -0.008 0.000 0.207 127 L C 2.471 179.174 176.870 -0.279 0.000 1.078 127 L CA 1.356 55.968 54.840 -0.380 0.000 0.749 127 L CB -0.578 40.956 42.059 -0.876 0.000 0.901 127 L HN 0.097 nan 8.230 nan 0.000 0.433 128 S N -0.567 115.024 115.700 -0.181 0.000 2.442 128 S HA -0.180 4.285 4.470 -0.008 0.000 0.236 128 S C 1.798 176.394 174.600 -0.007 0.000 1.007 128 S CA 0.908 59.094 58.200 -0.023 0.000 0.965 128 S CB -0.234 62.984 63.200 0.029 0.000 0.773 128 S HN 0.395 nan 8.310 nan 0.000 0.504 129 K N 0.561 120.941 120.400 -0.034 0.000 2.393 129 K HA 0.137 4.452 4.320 -0.008 0.000 0.193 129 K C 0.548 177.136 176.600 -0.020 0.000 1.026 129 K CA 0.229 56.504 56.287 -0.019 0.000 1.064 129 K CB 0.247 32.733 32.500 -0.023 0.000 0.833 129 K HN 0.718 nan 8.250 nan 0.000 0.521 130 Q N -2.567 117.212 119.800 -0.034 0.000 2.605 130 Q HA 0.506 4.841 4.340 -0.008 0.000 0.296 130 Q C 0.293 176.257 176.000 -0.059 0.000 1.056 130 Q CA -0.558 55.226 55.803 -0.032 0.000 0.778 130 Q CB 0.985 29.707 28.738 -0.027 0.000 1.497 130 Q HN -0.040 nan 8.270 nan 0.000 0.443 131 T N -2.004 112.525 114.554 -0.042 0.000 2.993 131 T HA 0.386 4.731 4.350 -0.008 0.000 0.260 131 T C 1.446 176.141 174.700 -0.009 0.000 0.939 131 T CA 0.760 62.830 62.100 -0.051 0.000 0.886 131 T CB -0.435 68.435 68.868 0.003 0.000 1.209 131 T HN 0.641 nan 8.240 nan 0.000 0.518 132 E N 1.321 121.523 120.200 0.003 0.000 2.033 132 E HA 0.084 4.429 4.350 -0.008 0.000 0.199 132 E C 0.974 177.596 176.600 0.036 0.000 1.011 132 E CA 1.184 57.597 56.400 0.021 0.000 0.815 132 E CB -0.761 28.949 29.700 0.017 0.000 0.755 132 E HN 0.752 nan 8.360 nan 0.000 0.451 133 I N 1.497 122.088 120.570 0.035 0.000 2.308 133 I HA 0.444 4.609 4.170 -0.008 0.000 0.293 133 I C 0.682 176.854 176.117 0.092 0.000 1.078 133 I CA -0.574 60.767 61.300 0.068 0.000 1.292 133 I CB 1.014 39.046 38.000 0.053 0.000 1.423 133 I HN 0.425 nan 8.210 nan 0.000 0.493 134 A N 7.282 130.174 122.820 0.119 0.000 2.466 134 A HA 0.415 4.730 4.320 -0.008 0.000 0.238 134 A C -0.658 176.962 177.584 0.060 0.000 1.074 134 A CA 0.342 52.463 52.037 0.140 0.000 0.774 134 A CB 0.079 19.241 19.000 0.270 0.000 1.015 134 A HN 0.707 nan 8.150 nan 0.000 0.498 135 Y N -1.795 118.499 120.300 -0.009 0.000 2.544 135 Y HA 0.735 5.282 4.550 -0.006 0.000 0.342 135 Y C 0.065 175.861 175.900 -0.174 0.000 1.062 135 Y CA -0.561 57.325 58.100 -0.356 0.000 1.023 135 Y CB 0.801 39.100 38.460 -0.268 0.000 1.308 135 Y HN 0.984 nan 8.280 nan 0.000 0.457 136 G N 0.141 108.858 108.800 -0.137 0.000 2.866 136 G HA2 0.661 4.616 3.960 -0.008 0.000 0.289 136 G HA3 0.661 4.616 3.960 -0.008 0.000 0.289 136 G C -1.203 173.849 174.900 0.253 0.000 1.396 136 G CA -0.490 44.592 45.100 -0.030 0.000 0.848 136 G HN 1.077 nan 8.290 nan 0.000 0.515 137 T N -2.584 112.227 114.554 0.427 0.000 2.858 137 T HA 0.641 4.986 4.350 -0.008 0.000 0.285 137 T C -0.566 174.573 174.700 0.731 0.000 1.052 137 T CA -0.673 61.733 62.100 0.510 0.000 1.009 137 T CB 1.471 70.626 68.868 0.479 0.000 1.241 137 T HN 0.759 nan 8.240 nan 0.000 0.542 138 L N 3.145 124.713 121.223 0.576 0.000 2.462 138 L HA 0.301 4.637 4.340 -0.008 0.000 0.272 138 L C 0.035 177.139 176.870 0.390 0.000 1.166 138 L CA 0.024 55.162 54.840 0.496 0.000 0.880 138 L CB -0.217 42.066 42.059 0.373 0.000 1.142 138 L HN 0.863 nan 8.230 nan 0.000 0.473 139 D N 2.664 123.263 120.400 0.331 0.000 2.339 139 D HA 0.144 4.780 4.640 -0.008 0.000 0.245 139 D C 0.609 176.997 176.300 0.146 0.000 1.115 139 D CA 0.411 54.509 54.000 0.163 0.000 0.917 139 D CB 1.083 41.931 40.800 0.081 0.000 1.192 139 D HN 0.732 nan 8.370 nan 0.000 0.428 140 S N -0.323 115.426 115.700 0.083 0.000 3.476 140 S HA -0.105 4.361 4.470 -0.008 0.000 0.309 140 S C 0.338 175.040 174.600 0.171 0.000 1.222 140 S CA 0.982 59.248 58.200 0.110 0.000 0.922 140 S CB -1.798 61.474 63.200 0.121 0.000 1.023 140 S HN 1.138 nan 8.310 nan 0.000 0.591 141 G N 0.130 109.022 108.800 0.153 0.000 2.489 141 G HA2 0.565 4.520 3.960 -0.008 0.000 0.327 141 G HA3 0.565 4.520 3.960 -0.008 0.000 0.327 141 G C 0.780 175.733 174.900 0.089 0.000 1.189 141 G CA 0.200 45.373 45.100 0.121 0.000 0.962 141 G HN 0.984 nan 8.290 nan 0.000 0.486 142 S N -0.339 115.387 115.700 0.042 0.000 2.419 142 S HA -0.156 4.309 4.470 -0.008 0.000 0.235 142 S C 2.002 176.632 174.600 0.051 0.000 1.019 142 S CA 2.045 60.267 58.200 0.037 0.000 0.982 142 S CB -0.449 62.740 63.200 -0.018 0.000 0.789 142 S HN 0.473 nan 8.310 nan 0.000 0.490 143 T N 2.094 116.681 114.554 0.056 0.000 2.737 143 T HA -0.005 4.340 4.350 -0.008 0.000 0.265 143 T C 1.745 176.652 174.700 0.345 0.000 1.038 143 T CA 1.473 63.649 62.100 0.127 0.000 1.144 143 T CB -0.281 68.643 68.868 0.094 0.000 0.866 143 T HN 0.548 nan 8.240 nan 0.000 0.434 144 K N 0.848 121.431 120.400 0.305 0.000 2.009 144 K HA -0.165 4.150 4.320 -0.008 0.000 0.210 144 K C 2.224 178.870 176.600 0.076 0.000 1.049 144 K CA 1.377 57.860 56.287 0.326 0.000 0.929 144 K CB 0.010 32.626 32.500 0.192 0.000 0.714 144 K HN 0.124 nan 8.250 nan 0.000 0.440 145 E N 0.150 120.354 120.200 0.007 0.000 2.204 145 E HA -0.204 4.141 4.350 -0.008 0.000 0.195 145 E C 1.724 178.239 176.600 -0.141 0.000 0.990 145 E CA 0.853 57.183 56.400 -0.117 0.000 0.821 145 E CB -0.388 29.289 29.700 -0.038 0.000 0.750 145 E HN 0.397 nan 8.360 nan 0.000 0.477 146 F N 0.500 120.334 119.950 -0.193 0.000 2.102 146 F HA -0.192 4.329 4.527 -0.010 0.000 0.298 146 F C 1.915 177.480 175.800 -0.392 0.000 1.105 146 F CA 1.280 59.090 58.000 -0.317 0.000 1.239 146 F CB -0.265 38.474 39.000 -0.435 0.000 0.991 146 F HN -0.113 nan 8.300 nan 0.000 0.474 147 F N 0.494 120.348 119.950 -0.160 0.000 2.163 147 F HA -0.008 4.514 4.527 -0.009 0.000 0.297 147 F C 2.710 178.068 175.800 -0.737 0.000 1.094 147 F CA 1.553 59.440 58.000 -0.190 0.000 1.290 147 F CB -0.863 38.328 39.000 0.319 0.000 1.017 147 F HN -0.149 nan 8.300 nan 0.000 0.483 148 R N 1.030 120.779 120.500 -1.252 0.000 2.105 148 R HA -0.178 4.157 4.340 -0.008 0.000 0.239 148 R C 2.168 177.952 176.300 -0.859 0.000 1.135 148 R CA 1.866 56.769 56.100 -1.995 0.000 0.967 148 R CB -0.192 29.324 30.300 -1.307 0.000 0.861 148 R HN 0.255 nan 8.270 nan 0.000 0.442 149 R N 0.381 120.552 120.500 -0.547 0.000 2.397 149 R HA 0.140 4.475 4.340 -0.008 0.000 0.241 149 R C 0.611 176.722 176.300 -0.314 0.000 0.914 149 R CA 0.482 56.383 56.100 -0.332 0.000 1.071 149 R CB -0.161 29.990 30.300 -0.248 0.000 1.116 149 R HN 0.237 nan 8.270 nan 0.000 0.524 150 S N 0.523 115.983 115.700 -0.400 0.000 2.531 150 S HA 0.231 4.696 4.470 -0.008 0.000 0.279 150 S C 0.429 174.942 174.600 -0.146 0.000 1.305 150 S CA -0.282 57.694 58.200 -0.372 0.000 1.058 150 S CB 1.000 63.924 63.200 -0.459 0.000 0.899 150 S HN 0.396 nan 8.310 nan 0.000 0.493 151 K N 2.841 123.172 120.400 -0.115 0.000 2.379 151 K HA 0.277 4.593 4.320 -0.008 0.000 0.194 151 K C 0.082 176.661 176.600 -0.035 0.000 1.031 151 K CA 0.153 56.409 56.287 -0.051 0.000 1.037 151 K CB 0.008 32.479 32.500 -0.048 0.000 0.824 151 K HN 0.562 nan 8.250 nan 0.000 0.516 152 I N 1.420 121.963 120.570 -0.044 0.000 2.517 152 I HA 0.069 4.234 4.170 -0.008 0.000 0.285 152 I C 1.775 177.840 176.117 -0.086 0.000 1.106 152 I CA -0.430 60.817 61.300 -0.089 0.000 1.402 152 I CB -0.228 37.674 38.000 -0.164 0.000 1.399 152 I HN 0.332 nan 8.210 nan 0.000 0.535 153 A N 5.898 128.668 122.820 -0.083 0.000 1.882 153 A HA -0.195 4.120 4.320 -0.008 0.000 0.220 153 A C 2.297 179.862 177.584 -0.031 0.000 1.253 153 A CA 2.594 54.607 52.037 -0.040 0.000 0.664 153 A CB -1.013 nan 19.000 nan 0.000 0.838 153 A HN 0.744 nan 8.150 nan 0.000 0.460 154 V N -1.248 118.572 119.914 -0.156 0.000 2.332 154 V HA -0.261 3.854 4.120 -0.008 0.000 0.248 154 V C 2.364 178.531 176.094 0.122 0.000 1.055 154 V CA 2.319 64.550 62.300 -0.114 0.000 1.038 154 V CB -0.961 30.677 31.823 -0.308 0.000 0.651 154 V HN 0.563 nan 8.190 nan 0.000 0.450 155 F N -0.320 119.747 119.950 0.194 0.000 2.456 155 F HA -0.017 4.508 4.527 -0.003 0.000 0.298 155 F C 2.262 178.303 175.800 0.401 0.000 1.104 155 F CA 0.709 58.917 58.000 0.345 0.000 1.435 155 F CB -0.783 38.228 39.000 0.019 0.000 1.078 155 F HN 0.226 nan 8.300 nan 0.000 0.546 156 D N 0.916 121.542 120.400 0.376 0.000 2.103 156 D HA -0.133 4.503 4.640 -0.008 0.000 0.199 156 D C 2.428 178.948 176.300 0.368 0.000 0.978 156 D CA 1.716 55.919 54.000 0.340 0.000 0.829 156 D CB 0.224 41.133 40.800 0.181 0.000 0.981 156 D HN 0.268 nan 8.370 nan 0.000 0.464 157 K N 0.858 121.425 120.400 0.278 0.000 2.032 157 K HA -0.111 4.204 4.320 -0.008 0.000 0.209 157 K C 2.293 179.099 176.600 0.344 0.000 1.048 157 K CA 1.685 58.119 56.287 0.246 0.000 0.927 157 K CB -1.090 31.510 32.500 0.168 0.000 0.712 157 K HN 0.231 nan 8.250 nan 0.000 0.441 158 M N -1.263 118.606 119.600 0.449 0.000 2.108 158 M HA -0.106 4.369 4.480 -0.008 0.000 0.261 158 M C 2.354 178.993 176.300 0.564 0.000 1.066 158 M CA 1.917 57.562 55.300 0.574 0.000 1.107 158 M CB -0.292 32.666 32.600 0.597 0.000 1.356 158 M HN 0.684 nan 8.290 nan 0.000 0.406 159 W N 1.356 122.898 121.300 0.403 0.000 2.352 159 W HA -0.225 4.429 4.660 -0.009 0.000 0.322 159 W C 1.914 178.567 176.519 0.223 0.000 1.208 159 W CA 1.891 59.432 57.345 0.326 0.000 1.286 159 W CB -0.585 29.077 29.460 0.337 0.000 1.167 159 W HN 0.135 nan 8.180 nan 0.000 0.469 160 T N 0.692 115.312 114.554 0.110 0.000 2.653 160 T HA -0.388 3.957 4.350 -0.008 0.000 0.267 160 T C 1.305 175.928 174.700 -0.129 0.000 1.037 160 T CA 2.609 64.671 62.100 -0.064 0.000 1.159 160 T CB -1.099 67.827 68.868 0.097 0.000 0.859 160 T HN 0.467 nan 8.240 nan 0.000 0.449 161 Y N 0.990 121.236 120.300 -0.091 0.000 2.114 161 Y HA -0.094 4.452 4.550 -0.007 0.000 0.284 161 Y C 2.417 178.127 175.900 -0.317 0.000 1.143 161 Y CA 1.458 59.460 58.100 -0.163 0.000 1.135 161 Y CB -0.459 37.938 38.460 -0.104 0.000 0.980 161 Y HN 0.140 nan 8.280 nan 0.000 0.499 162 M N 0.676 119.935 119.600 -0.569 0.000 2.117 162 M HA -0.190 4.285 4.480 -0.008 0.000 0.262 162 M C 2.383 178.280 176.300 -0.671 0.000 1.065 162 M CA 2.251 57.057 55.300 -0.822 0.000 1.114 162 M CB -0.364 32.016 32.600 -0.366 0.000 1.361 162 M HN 0.374 nan 8.290 nan 0.000 0.408 163 R N -0.680 119.385 120.500 -0.725 0.000 2.152 163 R HA -0.038 4.297 4.340 -0.008 0.000 0.232 163 R C 1.276 177.353 176.300 -0.373 0.000 1.117 163 R CA 1.775 57.481 56.100 -0.657 0.000 0.981 163 R CB -0.467 29.053 30.300 -1.300 0.000 0.870 163 R HN 0.141 nan 8.270 nan 0.000 0.451 164 S N 0.075 115.515 115.700 -0.433 0.000 2.539 164 S HA 0.341 4.806 4.470 -0.008 0.000 0.221 164 S C 0.387 174.778 174.600 -0.348 0.000 0.987 164 S CA -0.105 57.912 58.200 -0.305 0.000 0.929 164 S CB 0.973 64.034 63.200 -0.232 0.000 0.832 164 S HN 0.518 nan 8.310 nan 0.000 0.492 165 A N 2.062 124.540 122.820 -0.571 0.000 2.477 165 A HA 0.413 4.728 4.320 -0.008 0.000 0.246 165 A C 0.092 177.487 177.584 -0.314 0.000 1.078 165 A CA 0.093 51.776 52.037 -0.591 0.000 0.770 165 A CB 0.242 18.603 19.000 -1.066 0.000 1.011 165 A HN 0.395 nan 8.150 nan 0.000 0.494 166 E N 2.273 122.351 120.200 -0.203 0.000 2.234 166 E HA 0.446 4.791 4.350 -0.008 0.000 0.266 166 E C -2.222 174.325 176.600 -0.088 0.000 0.877 166 E CA -1.619 54.708 56.400 -0.120 0.000 0.758 166 E CB 1.470 31.118 29.700 -0.085 0.000 1.170 166 E HN 0.726 nan 8.360 nan 0.000 0.415 167 P HA 0.007 nan 4.420 nan 0.000 0.274 167 P C -0.141 177.101 177.300 -0.097 0.000 1.260 167 P CA -0.508 62.549 63.100 -0.071 0.000 0.793 167 P CB 0.617 32.280 31.700 -0.061 0.000 1.048 168 S N -0.333 115.333 115.700 -0.057 0.000 2.563 168 S HA -0.002 4.463 4.470 -0.008 0.000 0.294 168 S C 1.234 175.761 174.600 -0.122 0.000 1.279 168 S CA -0.290 57.890 58.200 -0.032 0.000 1.069 168 S CB -0.308 62.962 63.200 0.117 0.000 0.828 168 S HN 0.316 nan 8.310 nan 0.000 0.497 169 V N 3.728 123.445 119.914 -0.328 0.000 3.461 169 V HA 0.309 4.424 4.120 -0.008 0.000 0.267 169 V C 0.412 176.417 176.094 -0.147 0.000 1.186 169 V CA 0.082 62.254 62.300 -0.212 0.000 1.154 169 V CB -1.431 30.172 31.823 -0.368 0.000 0.802 169 V HN 0.641 nan 8.190 nan 0.000 0.474 170 F N 1.499 121.524 119.950 0.125 0.000 2.371 170 F HA 0.668 5.190 4.527 -0.008 0.000 0.329 170 F C 0.310 176.177 175.800 0.111 0.000 1.107 170 F CA -0.688 57.418 58.000 0.176 0.000 1.137 170 F CB 1.366 40.454 39.000 0.146 0.000 1.214 170 F HN 0.018 nan 8.300 nan 0.000 0.536 171 V N -1.071 119.045 119.914 0.336 0.000 2.962 171 V HA 0.818 4.933 4.120 -0.008 0.000 0.313 171 V C 0.363 176.567 176.094 0.185 0.000 1.099 171 V CA -0.789 61.599 62.300 0.146 0.000 0.971 171 V CB 1.147 32.955 31.823 -0.025 0.000 1.028 171 V HN 0.826 nan 8.190 nan 0.000 0.430 172 R N 1.089 121.657 120.500 0.115 0.000 2.119 172 R HA 0.383 4.718 4.340 -0.008 0.000 0.222 172 R C 1.140 177.527 176.300 0.145 0.000 1.088 172 R CA 1.582 57.754 56.100 0.121 0.000 0.984 172 R CB -0.999 29.346 30.300 0.075 0.000 0.884 172 R HN 1.350 nan 8.270 nan 0.000 0.447 173 T N -5.840 108.791 114.554 0.128 0.000 2.883 173 T HA 0.359 4.704 4.350 -0.008 0.000 0.296 173 T C 0.818 175.619 174.700 0.167 0.000 1.117 173 T CA 0.184 62.377 62.100 0.154 0.000 1.006 173 T CB 1.739 70.666 68.868 0.098 0.000 1.191 173 T HN -0.016 nan 8.240 nan 0.000 0.508 174 T N 1.104 115.803 114.554 0.242 0.000 2.746 174 T HA -0.000 4.345 4.350 -0.008 0.000 0.267 174 T C 2.391 177.179 174.700 0.146 0.000 1.039 174 T CA 1.574 63.859 62.100 0.307 0.000 1.142 174 T CB -0.818 68.264 68.868 0.356 0.000 0.866 174 T HN 0.834 nan 8.240 nan 0.000 0.444 175 A N 1.437 124.325 122.820 0.114 0.000 1.908 175 A HA -0.202 4.113 4.320 -0.008 0.000 0.218 175 A C 2.208 179.787 177.584 -0.008 0.000 1.181 175 A CA 2.067 54.144 52.037 0.066 0.000 0.627 175 A CB -0.665 18.373 19.000 0.064 0.000 0.818 175 A HN 0.620 nan 8.150 nan 0.000 0.445 176 E N -0.722 119.456 120.200 -0.037 0.000 2.051 176 E HA -0.134 4.212 4.350 -0.008 0.000 0.192 176 E C 2.120 178.582 176.600 -0.230 0.000 0.991 176 E CA 1.078 57.418 56.400 -0.100 0.000 0.799 176 E CB -0.441 29.216 29.700 -0.071 0.000 0.748 176 E HN 0.523 nan 8.360 nan 0.000 0.449 177 G N 0.448 108.991 108.800 -0.429 0.000 2.418 177 G HA2 -0.237 3.718 3.960 -0.008 0.000 0.217 177 G HA3 -0.237 3.718 3.960 -0.008 0.000 0.217 177 G C 1.649 176.299 174.900 -0.416 0.000 1.158 177 G CA 0.945 45.471 45.100 -0.957 0.000 0.771 177 G HN 0.232 nan 8.290 nan 0.000 0.545 178 V N 1.514 121.332 119.914 -0.160 0.000 2.270 178 V HA -0.096 4.020 4.120 -0.008 0.000 0.245 178 V C 3.352 179.465 176.094 0.031 0.000 1.043 178 V CA 2.007 64.342 62.300 0.059 0.000 1.014 178 V CB -0.942 30.951 31.823 0.118 0.000 0.645 178 V HN 0.480 nan 8.190 nan 0.000 0.447 179 A N 0.060 122.874 122.820 -0.011 0.000 1.903 179 A HA -0.356 3.959 4.320 -0.008 0.000 0.219 179 A C 2.370 179.932 177.584 -0.036 0.000 1.191 179 A CA 2.654 54.680 52.037 -0.019 0.000 0.638 179 A CB -0.695 18.284 19.000 -0.035 0.000 0.823 179 A HN 0.508 nan 8.150 nan 0.000 0.451 180 R N -0.707 119.730 120.500 -0.105 0.000 2.081 180 R HA -0.097 4.238 4.340 -0.008 0.000 0.235 180 R C 2.008 178.327 176.300 0.032 0.000 1.131 180 R CA 1.699 57.696 56.100 -0.170 0.000 0.960 180 R CB -0.497 29.490 30.300 -0.522 0.000 0.856 180 R HN 0.318 nan 8.270 nan 0.000 0.436 181 V N 0.991 121.021 119.914 0.193 0.000 2.231 181 V HA -0.320 3.795 4.120 -0.008 0.000 0.248 181 V C 2.437 178.615 176.094 0.141 0.000 1.054 181 V CA 2.314 64.773 62.300 0.266 0.000 1.015 181 V CB -0.513 31.455 31.823 0.242 0.000 0.638 181 V HN 0.417 nan 8.190 nan 0.000 0.444 182 R N 0.089 120.643 120.500 0.091 0.000 2.070 182 R HA -0.174 4.162 4.340 -0.008 0.000 0.233 182 R C 2.368 178.694 176.300 0.044 0.000 1.137 182 R CA 1.741 57.877 56.100 0.060 0.000 0.945 182 R CB -0.403 29.924 30.300 0.044 0.000 0.845 182 R HN 0.475 nan 8.270 nan 0.000 0.430 183 K N 0.499 120.914 120.400 0.024 0.000 2.280 183 K HA -0.071 4.244 4.320 -0.008 0.000 0.202 183 K C 1.932 178.542 176.600 0.016 0.000 1.047 183 K CA 1.471 57.763 56.287 0.008 0.000 0.942 183 K CB 0.017 32.506 32.500 -0.019 0.000 0.739 183 K HN 0.189 nan 8.250 nan 0.000 0.457 184 S N 0.712 116.436 115.700 0.041 0.000 2.603 184 S HA 0.036 4.501 4.470 -0.008 0.000 0.220 184 S C 0.239 174.879 174.600 0.067 0.000 0.967 184 S CA -0.105 58.132 58.200 0.061 0.000 0.920 184 S CB -0.269 63.011 63.200 0.134 0.000 0.773 184 S HN 0.215 nan 8.310 nan 0.000 0.529 185 K N 0.333 120.767 120.400 0.056 0.000 3.020 185 K HA -0.182 4.133 4.320 -0.008 0.000 0.266 185 K C 0.817 177.452 176.600 0.058 0.000 1.067 185 K CA 0.363 56.679 56.287 0.048 0.000 0.780 185 K CB -2.328 30.193 32.500 0.036 0.000 1.220 185 K HN 1.015 nan 8.250 nan 0.000 0.483 186 G N -0.110 108.738 108.800 0.080 0.000 2.141 186 G HA2 -0.298 3.657 3.960 -0.008 0.000 0.242 186 G HA3 -0.298 3.657 3.960 -0.008 0.000 0.242 186 G C 0.544 175.495 174.900 0.086 0.000 0.982 186 G CA 0.429 45.577 45.100 0.080 0.000 0.662 186 G HN 0.186 nan 8.290 nan 0.000 0.527 187 K N -0.872 119.593 120.400 0.108 0.000 2.374 187 K HA 0.235 4.550 4.320 -0.008 0.000 0.196 187 K C 0.005 176.719 176.600 0.190 0.000 1.023 187 K CA -0.101 56.255 56.287 0.115 0.000 1.103 187 K CB 0.398 32.953 32.500 0.093 0.000 0.848 187 K HN 0.574 nan 8.250 nan 0.000 0.528 188 Y N 0.547 120.884 120.300 0.062 0.000 2.338 188 Y HA 0.478 5.024 4.550 -0.006 0.000 0.333 188 Y C -1.188 174.786 175.900 0.124 0.000 0.968 188 Y CA -1.317 56.835 58.100 0.087 0.000 1.123 188 Y CB 1.372 39.865 38.460 0.054 0.000 1.165 188 Y HN -0.033 nan 8.280 nan 0.000 0.452 189 A N 5.579 128.198 122.820 -0.335 0.000 2.292 189 A HA 0.480 4.795 4.320 -0.008 0.000 0.319 189 A C -2.107 175.220 177.584 -0.430 0.000 1.206 189 A CA -0.481 51.426 52.037 -0.217 0.000 0.835 189 A CB 0.292 19.229 19.000 -0.105 0.000 1.164 189 A HN 0.696 nan 8.150 nan 0.000 0.505 190 Y N 3.155 123.307 120.300 -0.247 0.000 2.335 190 Y HA 0.508 5.054 4.550 -0.007 0.000 0.339 190 Y C -0.619 175.276 175.900 -0.007 0.000 0.987 190 Y CA -1.279 56.762 58.100 -0.097 0.000 1.140 190 Y CB 0.927 39.490 38.460 0.172 0.000 1.173 190 Y HN 0.533 nan 8.280 nan 0.000 0.486 191 L N 8.854 129.945 121.223 -0.219 0.000 2.295 191 L HA 0.414 4.749 4.340 -0.008 0.000 0.288 191 L C -0.404 176.178 176.870 -0.480 0.000 1.079 191 L CA -0.306 54.408 54.840 -0.210 0.000 0.830 191 L CB -0.129 41.933 42.059 0.004 0.000 1.200 191 L HN 0.615 nan 8.230 nan 0.000 0.438 192 L N -0.173 120.776 121.223 -0.456 0.000 2.397 192 L HA 0.649 4.984 4.340 -0.008 0.000 0.251 192 L C -0.623 176.143 176.870 -0.174 0.000 1.064 192 L CA -1.141 53.447 54.840 -0.419 0.000 0.859 192 L CB 1.772 43.501 42.059 -0.550 0.000 1.468 192 L HN 0.305 nan 8.230 nan 0.000 0.411 193 E N 0.640 120.786 120.200 -0.090 0.000 2.384 193 E HA 0.048 4.393 4.350 -0.008 0.000 0.266 193 E C 0.921 177.532 176.600 0.018 0.000 1.012 193 E CA 0.445 56.813 56.400 -0.053 0.000 0.901 193 E CB 1.215 30.923 29.700 0.012 0.000 0.967 193 E HN 0.768 nan 8.360 nan 0.000 0.435 194 S N 1.899 117.579 115.700 -0.033 0.000 2.387 194 S HA -0.282 4.183 4.470 -0.008 0.000 0.230 194 S C 1.966 176.644 174.600 0.129 0.000 1.035 194 S CA 1.928 60.138 58.200 0.017 0.000 1.014 194 S CB -0.890 62.282 63.200 -0.047 0.000 0.836 194 S HN 0.741 nan 8.310 nan 0.000 0.466 195 T N 0.616 115.264 114.554 0.156 0.000 2.708 195 T HA -0.025 4.320 4.350 -0.008 0.000 0.266 195 T C 1.838 176.931 174.700 0.655 0.000 1.037 195 T CA 1.552 63.863 62.100 0.352 0.000 1.146 195 T CB -0.637 68.486 68.868 0.426 0.000 0.865 195 T HN 0.393 nan 8.240 nan 0.000 0.435 196 M N 1.329 121.238 119.600 0.514 0.000 2.254 196 M HA 0.087 4.562 4.480 -0.008 0.000 0.265 196 M C 2.491 179.019 176.300 0.381 0.000 1.066 196 M CA 0.867 56.448 55.300 0.469 0.000 1.123 196 M CB -0.464 32.370 32.600 0.390 0.000 1.388 196 M HN 0.188 nan 8.290 nan 0.000 0.425 197 N N 0.826 119.698 118.700 0.286 0.000 2.069 197 N HA -0.176 4.559 4.740 -0.008 0.000 0.191 197 N C 1.427 177.082 175.510 0.242 0.000 1.031 197 N CA 1.669 54.850 53.050 0.218 0.000 0.852 197 N CB -0.012 38.554 38.487 0.133 0.000 1.018 197 N HN 0.427 nan 8.380 nan 0.000 0.423 198 E N -1.130 119.257 120.200 0.311 0.000 2.072 198 E HA -0.198 4.147 4.350 -0.008 0.000 0.191 198 E C 1.759 178.584 176.600 0.374 0.000 0.985 198 E CA 0.894 57.511 56.400 0.361 0.000 0.801 198 E CB -0.276 29.683 29.700 0.430 0.000 0.750 198 E HN 0.443 nan 8.360 nan 0.000 0.452 199 Y N 1.540 122.002 120.300 0.271 0.000 2.128 199 Y HA -0.261 4.284 4.550 -0.008 0.000 0.284 199 Y C 1.938 177.806 175.900 -0.054 0.000 1.154 199 Y CA 1.413 59.413 58.100 -0.167 0.000 1.149 199 Y CB -0.108 38.032 38.460 -0.532 0.000 0.976 199 Y HN -0.022 nan 8.280 nan 0.000 0.505 200 I N 0.696 121.265 120.570 -0.003 0.000 2.226 200 I HA -0.261 3.904 4.170 -0.008 0.000 0.245 200 I C 2.412 178.485 176.117 -0.073 0.000 1.100 200 I CA 1.616 62.870 61.300 -0.076 0.000 1.374 200 I CB -1.478 36.593 38.000 0.119 0.000 1.057 200 I HN 0.385 nan 8.210 nan 0.000 0.413 201 E N 0.463 120.680 120.200 0.027 0.000 2.147 201 E HA -0.258 4.087 4.350 -0.008 0.000 0.199 201 E C 1.820 178.422 176.600 0.003 0.000 1.005 201 E CA 1.250 57.678 56.400 0.047 0.000 0.810 201 E CB 0.159 29.926 29.700 0.110 0.000 0.736 201 E HN 0.396 nan 8.360 nan 0.000 0.460 202 Q N 0.061 119.833 119.800 -0.047 0.000 2.444 202 Q HA 0.032 4.368 4.340 -0.008 0.000 0.206 202 Q C -0.137 175.765 176.000 -0.162 0.000 0.948 202 Q CA 0.496 56.265 55.803 -0.057 0.000 0.946 202 Q CB 0.389 29.119 28.738 -0.013 0.000 1.027 202 Q HN 0.053 nan 8.270 nan 0.000 0.513 203 R N 0.667 121.023 120.500 -0.239 0.000 2.532 203 R HA 0.372 4.707 4.340 -0.008 0.000 0.295 203 R C 0.073 176.309 176.300 -0.106 0.000 0.968 203 R CA -0.612 55.349 56.100 -0.233 0.000 0.916 203 R CB 0.945 31.022 30.300 -0.371 0.000 1.124 203 R HN -0.069 nan 8.270 nan 0.000 0.463 204 K N 2.720 123.079 120.400 -0.068 0.000 2.414 204 K HA 0.053 4.368 4.320 -0.008 0.000 0.272 204 K C -1.305 175.281 176.600 -0.024 0.000 0.993 204 K CA -0.940 55.329 56.287 -0.031 0.000 0.964 204 K CB 0.454 32.944 32.500 -0.016 0.000 0.925 204 K HN 0.331 nan 8.250 nan 0.000 0.487 205 P HA 0.046 nan 4.420 nan 0.000 0.253 205 P C -0.608 176.693 177.300 0.003 0.000 1.281 205 P CA 0.090 63.190 63.100 0.001 0.000 0.792 205 P CB -0.410 31.295 31.700 0.009 0.000 1.193 206 c N 0.725 119.323 118.600 -0.003 0.000 4.268 206 c HA -0.134 4.431 4.570 -0.008 0.000 0.299 206 c C 1.183 175.285 174.090 0.019 0.000 1.429 206 c CA 0.835 57.167 56.329 0.006 0.000 2.018 206 c CB -3.236 39.278 42.510 0.007 0.000 1.277 206 c HN 0.478 nan 8.230 nan 0.000 0.767 207 D N -0.087 120.328 120.400 0.024 0.000 2.369 207 D HA 0.171 4.806 4.640 -0.008 0.000 0.211 207 D C 0.700 177.026 176.300 0.044 0.000 1.077 207 D CA 0.940 54.959 54.000 0.032 0.000 0.842 207 D CB -0.017 40.801 40.800 0.031 0.000 0.947 207 D HN 0.734 nan 8.370 nan 0.000 0.509 208 T N -1.819 112.765 114.554 0.050 0.000 2.940 208 T HA 0.717 5.062 4.350 -0.008 0.000 0.288 208 T C -0.034 174.705 174.700 0.064 0.000 1.045 208 T CA -0.992 61.148 62.100 0.067 0.000 1.018 208 T CB 2.179 71.101 68.868 0.090 0.000 1.151 208 T HN 0.233 nan 8.240 nan 0.000 0.529 209 M N -0.131 119.511 119.600 0.070 0.000 2.534 209 M HA 0.525 5.000 4.480 -0.008 0.000 0.280 209 M C -1.434 174.907 176.300 0.067 0.000 1.217 209 M CA -1.070 54.270 55.300 0.066 0.000 0.893 209 M CB 2.300 34.931 32.600 0.051 0.000 1.730 209 M HN 0.671 nan 8.290 nan 0.000 0.483 210 K N 2.985 123.427 120.400 0.069 0.000 2.349 210 K HA 0.496 4.811 4.320 -0.008 0.000 0.288 210 K C -1.034 175.586 176.600 0.034 0.000 1.058 210 K CA -0.264 56.056 56.287 0.054 0.000 0.953 210 K CB 0.689 33.226 32.500 0.062 0.000 0.997 210 K HN 0.688 nan 8.250 nan 0.000 0.477 211 V N 0.778 120.705 119.914 0.020 0.000 2.769 211 V HA 0.819 4.934 4.120 -0.008 0.000 0.312 211 V C 0.421 176.516 176.094 0.001 0.000 1.058 211 V CA -0.101 62.205 62.300 0.010 0.000 0.952 211 V CB 0.778 32.605 31.823 0.005 0.000 1.019 211 V HN 1.075 nan 8.190 nan 0.000 0.445 212 G N 1.554 110.354 108.800 -0.000 0.000 2.855 212 G HA2 0.280 4.236 3.960 -0.008 0.000 0.352 212 G HA3 0.280 4.236 3.960 -0.008 0.000 0.352 212 G C 0.236 175.133 174.900 -0.005 0.000 1.415 212 G CA -0.121 44.977 45.100 -0.002 0.000 0.871 212 G HN 1.928 nan 8.290 nan 0.000 0.543 213 G N -0.449 108.348 108.800 -0.005 0.000 2.563 213 G HA2 0.507 4.462 3.960 -0.008 0.000 0.283 213 G HA3 0.507 4.462 3.960 -0.008 0.000 0.283 213 G C 0.209 175.093 174.900 -0.027 0.000 1.309 213 G CA -0.084 45.007 45.100 -0.016 0.000 1.022 213 G HN 0.863 nan 8.290 nan 0.000 0.501 214 N N -0.898 117.770 118.700 -0.055 0.000 2.503 214 N HA 0.136 4.872 4.740 -0.008 0.000 0.267 214 N C 1.077 176.530 175.510 -0.095 0.000 1.214 214 N CA -0.635 52.354 53.050 -0.101 0.000 0.959 214 N CB 1.525 39.925 38.487 -0.144 0.000 1.142 214 N HN 0.108 nan 8.380 nan 0.000 0.455 215 L N 0.284 121.398 121.223 -0.182 0.000 2.395 215 L HA 0.047 4.383 4.340 -0.008 0.000 0.218 215 L C 0.550 177.276 176.870 -0.241 0.000 1.130 215 L CA 1.170 55.906 54.840 -0.172 0.000 0.826 215 L CB -0.842 40.894 42.059 -0.539 0.000 0.941 215 L HN 0.681 nan 8.230 nan 0.000 0.451 216 D N -4.109 116.075 120.400 -0.359 0.000 2.725 216 D HA 0.238 4.873 4.640 -0.008 0.000 0.292 216 D C -0.991 175.137 176.300 -0.285 0.000 1.288 216 D CA -0.603 53.204 54.000 -0.323 0.000 0.784 216 D CB 0.899 41.328 40.800 -0.618 0.000 1.308 216 D HN -0.269 nan 8.370 nan 0.000 0.429 217 S N -0.636 114.930 115.700 -0.223 0.000 2.561 217 S HA 0.717 5.183 4.470 -0.008 0.000 0.303 217 S C -0.550 173.913 174.600 -0.228 0.000 1.110 217 S CA -0.878 57.196 58.200 -0.210 0.000 1.034 217 S CB 1.382 64.494 63.200 -0.147 0.000 1.010 217 S HN 0.579 nan 8.310 nan 0.000 0.482 218 K N 0.998 121.228 120.400 -0.283 0.000 2.308 218 K HA 0.858 5.174 4.320 -0.008 0.000 0.268 218 K C -0.427 175.945 176.600 -0.379 0.000 0.992 218 K CA -1.364 54.743 56.287 -0.300 0.000 0.836 218 K CB 0.849 33.164 32.500 -0.308 0.000 1.507 218 K HN 0.603 nan 8.250 nan 0.000 0.394 219 G N -0.157 108.387 108.800 -0.425 0.000 2.672 219 G HA2 0.563 4.519 3.960 -0.008 0.000 0.292 219 G HA3 0.563 4.519 3.960 -0.008 0.000 0.292 219 G C -1.863 172.696 174.900 -0.569 0.000 1.375 219 G CA -0.585 44.200 45.100 -0.525 0.000 0.890 219 G HN 0.282 nan 8.290 nan 0.000 0.476 220 Y N -0.242 119.710 120.300 -0.580 0.000 2.310 220 Y HA 0.651 5.197 4.550 -0.007 0.000 0.326 220 Y C 0.952 176.434 175.900 -0.698 0.000 1.151 220 Y CA -0.806 56.889 58.100 -0.675 0.000 1.195 220 Y CB 1.879 39.770 38.460 -0.948 0.000 1.210 220 Y HN 0.677 nan 8.280 nan 0.000 0.483 221 G N 2.064 110.843 108.800 -0.035 0.000 2.533 221 G HA2 0.624 4.579 3.960 -0.008 0.000 0.304 221 G HA3 0.624 4.579 3.960 -0.008 0.000 0.304 221 G C -1.215 174.089 174.900 0.672 0.000 1.263 221 G CA -0.995 44.288 45.100 0.305 0.000 0.964 221 G HN 0.576 nan 8.290 nan 0.000 0.479 222 I N 1.352 122.285 120.570 0.605 0.000 2.471 222 I HA 0.375 4.540 4.170 -0.008 0.000 0.286 222 I C 0.861 177.101 176.117 0.205 0.000 1.079 222 I CA -0.107 61.410 61.300 0.362 0.000 1.398 222 I CB 1.341 39.456 38.000 0.192 0.000 1.403 222 I HN 0.493 nan 8.210 nan 0.000 0.530 223 A N 5.158 127.997 122.820 0.031 0.000 2.312 223 A HA 0.834 5.149 4.320 -0.008 0.000 0.328 223 A C -0.099 177.347 177.584 -0.229 0.000 1.158 223 A CA -0.388 51.467 52.037 -0.304 0.000 0.821 223 A CB 1.025 19.670 19.000 -0.591 0.000 1.170 223 A HN 0.725 nan 8.150 nan 0.000 0.490 224 T N -0.279 114.112 114.554 -0.272 0.000 2.896 224 T HA 0.717 5.062 4.350 -0.008 0.000 0.297 224 T C -3.190 171.360 174.700 -0.250 0.000 1.108 224 T CA -2.094 59.880 62.100 -0.210 0.000 1.004 224 T CB 1.467 70.245 68.868 -0.149 0.000 1.159 224 T HN 0.304 nan 8.240 nan 0.000 0.499 225 P HA 0.218 nan 4.420 nan 0.000 0.266 225 P C -0.294 176.891 177.300 -0.191 0.000 1.195 225 P CA -0.390 62.580 63.100 -0.218 0.000 0.768 225 P CB 0.320 31.918 31.700 -0.169 0.000 0.838 226 K N 2.569 122.849 120.400 -0.201 0.000 2.543 226 K HA 0.132 4.447 4.320 -0.008 0.000 0.279 226 K C 1.372 177.907 176.600 -0.108 0.000 1.001 226 K CA 1.746 57.942 56.287 -0.152 0.000 1.088 226 K CB -1.051 31.365 32.500 -0.140 0.000 0.863 226 K HN 0.737 nan 8.250 nan 0.000 0.488 227 G N 2.341 111.090 108.800 -0.085 0.000 2.168 227 G HA2 -0.326 3.630 3.960 -0.008 0.000 0.257 227 G HA3 -0.326 3.630 3.960 -0.008 0.000 0.257 227 G C 0.133 174.996 174.900 -0.063 0.000 0.997 227 G CA 0.618 45.681 45.100 -0.062 0.000 0.708 227 G HN 0.800 nan 8.290 nan 0.000 0.520 228 S N 0.020 115.672 115.700 -0.080 0.000 2.562 228 S HA 0.474 4.939 4.470 -0.008 0.000 0.281 228 S C 2.088 176.651 174.600 -0.060 0.000 1.333 228 S CA 0.870 59.023 58.200 -0.078 0.000 1.052 228 S CB 0.922 64.060 63.200 -0.104 0.000 0.884 228 S HN 1.585 nan 8.310 nan 0.000 0.506 229 S N 5.616 121.285 115.700 -0.052 0.000 2.374 229 S HA -0.151 4.314 4.470 -0.008 0.000 0.227 229 S C 1.922 176.502 174.600 -0.033 0.000 1.037 229 S CA 1.347 59.526 58.200 -0.035 0.000 1.024 229 S CB -0.883 62.299 63.200 -0.030 0.000 0.861 229 S HN 0.757 nan 8.310 nan 0.000 0.456 230 L N 1.589 122.776 121.223 -0.061 0.000 2.081 230 L HA -0.106 4.229 4.340 -0.008 0.000 0.212 230 L C 2.963 179.818 176.870 -0.026 0.000 1.080 230 L CA 1.458 56.260 54.840 -0.063 0.000 0.754 230 L CB -1.510 40.458 42.059 -0.151 0.000 0.893 230 L HN 0.599 nan 8.230 nan 0.000 0.433 231 G N 0.048 108.824 108.800 -0.040 0.000 2.574 231 G HA2 -0.442 3.513 3.960 -0.008 0.000 0.220 231 G HA3 -0.442 3.513 3.960 -0.008 0.000 0.220 231 G C 1.298 176.204 174.900 0.010 0.000 1.173 231 G CA 1.428 46.515 45.100 -0.022 0.000 0.772 231 G HN 0.423 nan 8.290 nan 0.000 0.585 232 N N 1.265 119.970 118.700 0.008 0.000 2.043 232 N HA -0.033 4.702 4.740 -0.008 0.000 0.193 232 N C 2.426 177.959 175.510 0.037 0.000 1.037 232 N CA 2.153 55.215 53.050 0.021 0.000 0.851 232 N CB -0.607 37.889 38.487 0.015 0.000 1.027 232 N HN 0.290 nan 8.380 nan 0.000 0.422 233 A N -0.134 122.715 122.820 0.049 0.000 1.902 233 A HA -0.049 4.267 4.320 -0.008 0.000 0.217 233 A C 2.501 180.137 177.584 0.087 0.000 1.181 233 A CA 1.602 53.684 52.037 0.075 0.000 0.623 233 A CB -0.859 18.206 19.000 0.108 0.000 0.818 233 A HN 0.204 nan 8.150 nan 0.000 0.443 234 V N 0.660 120.630 119.914 0.092 0.000 2.358 234 V HA -0.225 3.890 4.120 -0.008 0.000 0.246 234 V C 2.445 178.580 176.094 0.069 0.000 1.047 234 V CA 2.209 64.566 62.300 0.095 0.000 1.035 234 V CB -0.999 30.878 31.823 0.089 0.000 0.658 234 V HN 0.730 nan 8.190 nan 0.000 0.452 235 N N 0.446 119.184 118.700 0.063 0.000 2.036 235 N HA -0.185 4.551 4.740 -0.008 0.000 0.195 235 N C 1.701 177.238 175.510 0.046 0.000 1.037 235 N CA 1.893 54.981 53.050 0.063 0.000 0.855 235 N CB -0.356 38.162 38.487 0.052 0.000 1.033 235 N HN 0.418 nan 8.380 nan 0.000 0.423 236 L N -0.252 120.993 121.223 0.037 0.000 2.046 236 L HA -0.141 4.194 4.340 -0.008 0.000 0.208 236 L C 2.454 179.326 176.870 0.003 0.000 1.077 236 L CA 1.272 56.126 54.840 0.024 0.000 0.747 236 L CB -0.770 41.306 42.059 0.030 0.000 0.896 236 L HN 0.254 nan 8.230 nan 0.000 0.432 237 A N -0.063 122.761 122.820 0.006 0.000 1.873 237 A HA -0.198 4.117 4.320 -0.008 0.000 0.218 237 A C 2.321 179.856 177.584 -0.081 0.000 1.193 237 A CA 2.159 54.164 52.037 -0.054 0.000 0.629 237 A CB -0.976 18.015 19.000 -0.014 0.000 0.826 237 A HN 0.211 nan 8.150 nan 0.000 0.447 238 V N 0.114 120.023 119.914 -0.007 0.000 2.332 238 V HA -0.278 3.837 4.120 -0.008 0.000 0.248 238 V C 2.577 178.685 176.094 0.022 0.000 1.055 238 V CA 2.006 64.325 62.300 0.032 0.000 1.038 238 V CB -0.792 31.106 31.823 0.124 0.000 0.651 238 V HN 0.562 nan 8.190 nan 0.000 0.450 239 L N -0.369 120.863 121.223 0.015 0.000 2.017 239 L HA -0.214 4.121 4.340 -0.008 0.000 0.208 239 L C 2.587 179.444 176.870 -0.022 0.000 1.073 239 L CA 2.032 56.877 54.840 0.008 0.000 0.745 239 L CB -0.609 41.457 42.059 0.011 0.000 0.894 239 L HN 0.311 nan 8.230 nan 0.000 0.432 240 K N 0.365 120.731 120.400 -0.057 0.000 1.991 240 K HA -0.231 4.084 4.320 -0.008 0.000 0.212 240 K C 2.022 178.546 176.600 -0.126 0.000 1.049 240 K CA 1.531 57.761 56.287 -0.095 0.000 0.932 240 K CB -0.305 32.102 32.500 -0.156 0.000 0.717 240 K HN -0.053 nan 8.250 nan 0.000 0.441 241 L N 1.056 122.163 121.223 -0.194 0.000 2.013 241 L HA -0.214 4.121 4.340 -0.008 0.000 0.212 241 L C 2.593 179.437 176.870 -0.042 0.000 1.073 241 L CA 2.227 56.974 54.840 -0.154 0.000 0.753 241 L CB -1.457 40.508 42.059 -0.158 0.000 0.890 241 L HN 0.423 nan 8.230 nan 0.000 0.432 242 S N -0.985 114.713 115.700 -0.003 0.000 2.370 242 S HA -0.224 4.241 4.470 -0.008 0.000 0.226 242 S C 1.913 176.523 174.600 0.018 0.000 1.033 242 S CA 1.658 59.879 58.200 0.035 0.000 1.011 242 S CB -0.146 63.083 63.200 0.049 0.000 0.852 242 S HN 0.554 nan 8.310 nan 0.000 0.457 243 E N -0.048 120.152 120.200 0.001 0.000 2.208 243 E HA -0.007 4.338 4.350 -0.008 0.000 0.193 243 E C 1.780 178.382 176.600 0.003 0.000 0.988 243 E CA 0.739 57.140 56.400 0.002 0.000 0.828 243 E CB 0.035 29.733 29.700 -0.002 0.000 0.763 243 E HN 0.481 nan 8.360 nan 0.000 0.478 244 Q N -0.615 119.182 119.800 -0.004 0.000 2.322 244 Q HA 0.086 4.421 4.340 -0.008 0.000 0.203 244 Q C 1.105 177.115 176.000 0.017 0.000 0.923 244 Q CA 0.709 56.515 55.803 0.006 0.000 0.949 244 Q CB 0.839 29.577 28.738 0.001 0.000 1.039 244 Q HN 0.411 nan 8.270 nan 0.000 0.496 245 G N 1.097 109.911 108.800 0.022 0.000 2.189 245 G HA2 -0.363 3.592 3.960 -0.008 0.000 0.267 245 G HA3 -0.363 3.592 3.960 -0.008 0.000 0.267 245 G C 0.807 175.738 174.900 0.052 0.000 0.975 245 G CA 0.611 45.733 45.100 0.037 0.000 0.644 245 G HN 0.423 nan 8.290 nan 0.000 0.537 246 L N 0.594 121.840 121.223 0.038 0.000 1.990 246 L HA 0.033 4.368 4.340 -0.008 0.000 0.213 246 L C 2.789 179.705 176.870 0.077 0.000 1.072 246 L CA 2.741 57.605 54.840 0.039 0.000 0.755 246 L CB -0.724 41.334 42.059 -0.003 0.000 0.889 246 L HN 0.440 nan 8.230 nan 0.000 0.432 247 L N -0.459 120.825 121.223 0.102 0.000 2.083 247 L HA -0.185 4.150 4.340 -0.008 0.000 0.209 247 L C 2.661 179.699 176.870 0.279 0.000 1.083 247 L CA 1.596 56.569 54.840 0.220 0.000 0.752 247 L CB -1.609 40.605 42.059 0.259 0.000 0.899 247 L HN 0.522 nan 8.230 nan 0.000 0.433 248 D N 0.006 120.509 120.400 0.172 0.000 2.149 248 D HA -0.181 4.454 4.640 -0.008 0.000 0.201 248 D C 2.196 178.604 176.300 0.180 0.000 0.972 248 D CA 1.268 55.359 54.000 0.152 0.000 0.835 248 D CB -0.236 40.618 40.800 0.090 0.000 0.966 248 D HN 0.309 nan 8.370 nan 0.000 0.476 249 K N -0.929 119.561 120.400 0.150 0.000 2.032 249 K HA -0.064 4.251 4.320 -0.008 0.000 0.209 249 K C 2.159 178.881 176.600 0.203 0.000 1.048 249 K CA 0.791 57.161 56.287 0.138 0.000 0.927 249 K CB -0.128 32.427 32.500 0.091 0.000 0.712 249 K HN 0.183 nan 8.250 nan 0.000 0.441 250 L N 1.372 122.754 121.223 0.266 0.000 2.046 250 L HA -0.161 4.174 4.340 -0.008 0.000 0.208 250 L C 2.243 179.572 176.870 0.764 0.000 1.077 250 L CA 1.715 56.819 54.840 0.440 0.000 0.747 250 L CB -0.767 41.376 42.059 0.140 0.000 0.896 250 L HN 0.110 nan 8.230 nan 0.000 0.432 251 K N -0.448 120.330 120.400 0.631 0.000 2.026 251 K HA -0.165 4.150 4.320 -0.008 0.000 0.208 251 K C 1.952 178.837 176.600 0.475 0.000 1.048 251 K CA 1.426 57.950 56.287 0.394 0.000 0.929 251 K CB -0.019 32.491 32.500 0.018 0.000 0.713 251 K HN 0.231 nan 8.250 nan 0.000 0.439 252 N N 1.136 120.074 118.700 0.397 0.000 2.069 252 N HA -0.213 4.523 4.740 -0.008 0.000 0.191 252 N C 1.571 177.250 175.510 0.282 0.000 1.031 252 N CA 1.482 54.772 53.050 0.400 0.000 0.852 252 N CB -0.279 38.361 38.487 0.255 0.000 1.018 252 N HN 0.313 nan 8.380 nan 0.000 0.423 253 K N -0.480 120.019 120.400 0.165 0.000 2.103 253 K HA -0.142 4.174 4.320 -0.008 0.000 0.207 253 K C 1.434 177.891 176.600 -0.239 0.000 1.048 253 K CA 1.334 57.544 56.287 -0.130 0.000 0.930 253 K CB -0.113 32.190 32.500 -0.328 0.000 0.716 253 K HN 0.252 nan 8.250 nan 0.000 0.444 254 W N -1.474 119.997 121.300 0.286 0.000 3.013 254 W HA 0.151 4.805 4.660 -0.008 0.000 0.280 254 W C 1.796 178.303 176.519 -0.021 0.000 1.249 254 W CA -0.868 56.560 57.345 0.138 0.000 1.577 254 W CB 0.202 29.757 29.460 0.158 0.000 1.057 254 W HN 0.118 nan 8.180 nan 0.000 0.613 255 W N -1.810 119.498 121.300 0.014 0.000 2.678 255 W HA -0.019 4.637 4.660 -0.008 0.000 0.282 255 W C 1.404 177.703 176.519 -0.367 0.000 1.137 255 W CA 0.919 58.051 57.345 -0.355 0.000 1.515 255 W CB -0.599 28.154 29.460 -1.180 0.000 1.101 255 W HN -0.130 nan 8.180 nan 0.000 0.564 256 Y N -0.106 120.409 120.300 0.358 0.000 2.559 256 Y HA 0.042 4.587 4.550 -0.008 0.000 0.279 256 Y C 1.883 177.848 175.900 0.108 0.000 1.117 256 Y CA 0.201 58.423 58.100 0.203 0.000 1.263 256 Y CB -1.014 37.555 38.460 0.182 0.000 1.230 256 Y HN -0.247 nan 8.280 nan 0.000 0.528 257 D N 0.689 121.216 120.400 0.211 0.000 2.309 257 D HA -0.064 4.571 4.640 -0.008 0.000 0.212 257 D C 1.811 178.137 176.300 0.043 0.000 0.968 257 D CA 1.536 55.593 54.000 0.094 0.000 0.882 257 D CB -0.004 40.813 40.800 0.029 0.000 0.918 257 D HN 0.449 nan 8.370 nan 0.000 0.503 258 K N 0.573 120.998 120.400 0.042 0.000 2.399 258 K HA 0.384 4.699 4.320 -0.008 0.000 0.204 258 K C 1.036 177.651 176.600 0.025 0.000 1.023 258 K CA 0.263 56.560 56.287 0.017 0.000 1.127 258 K CB -0.227 nan 32.500 nan 0.000 0.856 258 K HN 0.179 nan 8.250 nan 0.000 0.514 259 G N 0.729 109.568 108.800 0.065 0.000 2.187 259 G HA2 0.125 4.080 3.960 -0.008 0.000 0.239 259 G HA3 0.125 4.080 3.960 -0.008 0.000 0.239 259 G C 0.244 175.160 174.900 0.027 0.000 1.200 259 G CA 0.081 45.220 45.100 0.064 0.000 0.888 259 G HN 0.602 nan 8.290 nan 0.000 0.482 260 E N 0.365 120.564 120.200 -0.002 0.000 2.562 260 E HA 0.161 4.506 4.350 -0.008 0.000 0.214 260 E C 0.252 176.853 176.600 0.002 0.000 0.979 260 E CA -0.306 56.090 56.400 -0.007 0.000 1.002 260 E CB 0.527 30.209 29.700 -0.030 0.000 1.048 260 E HN 0.492 nan 8.360 nan 0.000 0.488 261 c N 0.000 118.609 118.600 0.015 0.000 2.653 261 c HA 0.000 4.565 4.570 -0.008 0.000 0.325 261 c CA 0.000 56.341 56.329 0.020 0.000 1.963 261 c CB 0.000 42.522 42.510 0.019 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568