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 3lsf_1_E 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 0.000 176.619 176.600 0.032 0.000 0.988 4 K CA 0.000 56.298 56.287 0.018 0.000 0.838 4 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 5 T N 2.603 117.174 114.554 0.029 0.000 2.761 5 T HA 0.197 4.547 4.350 0.000 0.000 0.296 5 T C -0.171 174.542 174.700 0.021 0.000 0.934 5 T CA -0.480 61.650 62.100 0.050 0.000 1.091 5 T CB 0.852 69.742 68.868 0.036 0.000 0.896 5 T HN 0.290 nan 8.240 nan 0.000 0.515 6 V N 5.003 124.929 119.914 0.020 0.000 2.521 6 V HA 0.071 4.191 4.120 0.000 0.000 0.286 6 V C 0.549 176.641 176.094 -0.003 0.000 1.034 6 V CA -0.430 61.809 62.300 -0.101 0.000 1.045 6 V CB 0.851 32.417 31.823 -0.428 0.000 0.974 6 V HN 0.657 nan 8.190 nan 0.000 0.480 7 V N 6.945 126.837 119.914 -0.036 0.000 2.405 7 V HA 0.158 4.279 4.120 0.000 0.000 0.264 7 V C 0.202 176.284 176.094 -0.020 0.000 1.048 7 V CA -0.136 62.160 62.300 -0.007 0.000 0.966 7 V CB 1.244 33.054 31.823 -0.021 0.000 1.015 7 V HN 0.612 nan 8.190 nan 0.000 0.477 8 V N 4.618 124.548 119.914 0.027 0.000 2.370 8 V HA 0.325 4.445 4.120 0.000 0.000 0.279 8 V C 0.480 176.557 176.094 -0.029 0.000 1.029 8 V CA -0.206 62.094 62.300 -0.001 0.000 0.870 8 V CB 1.733 33.588 31.823 0.052 0.000 0.984 8 V HN 0.891 nan 8.190 nan 0.000 0.451 9 T N 3.867 118.387 114.554 -0.058 0.000 2.837 9 T HA 0.599 4.949 4.350 0.000 0.000 0.285 9 T C -0.187 174.455 174.700 -0.097 0.000 0.984 9 T CA 0.108 62.163 62.100 -0.076 0.000 1.049 9 T CB 1.247 70.072 68.868 -0.072 0.000 0.947 9 T HN 0.938 nan 8.240 nan 0.000 0.472 10 T N 3.356 117.831 114.554 -0.131 0.000 2.671 10 T HA 0.700 5.050 4.350 0.000 0.000 0.300 10 T C -1.768 172.813 174.700 -0.198 0.000 1.238 10 T CA -0.650 61.355 62.100 -0.158 0.000 1.020 10 T CB 1.121 69.889 68.868 -0.166 0.000 1.503 10 T HN 0.670 nan 8.240 nan 0.000 0.497 11 I N 1.296 121.734 120.570 -0.220 0.000 2.722 11 I HA 0.533 4.704 4.170 0.000 0.000 0.295 11 I C -1.325 174.683 176.117 -0.181 0.000 1.161 11 I CA -1.237 59.915 61.300 -0.247 0.000 1.032 11 I CB 1.739 39.484 38.000 -0.425 0.000 1.244 11 I HN 0.579 nan 8.210 nan 0.000 0.421 12 L N 6.125 127.264 121.223 -0.140 0.000 2.407 12 L HA 0.342 4.682 4.340 0.000 0.000 0.282 12 L C -0.624 176.224 176.870 -0.037 0.000 1.110 12 L CA 0.372 55.164 54.840 -0.080 0.000 0.863 12 L CB 0.052 42.084 42.059 -0.046 0.000 1.207 12 L HN 0.490 nan 8.230 nan 0.000 0.454 13 E N 2.193 122.388 120.200 -0.009 0.000 2.313 13 E HA 0.268 4.619 4.350 0.000 0.000 0.280 13 E C -1.207 175.413 176.600 0.032 0.000 0.898 13 E CA -0.336 56.101 56.400 0.063 0.000 0.803 13 E CB 1.461 31.240 29.700 0.132 0.000 1.286 13 E HN 0.380 nan 8.360 nan 0.000 0.401 14 S N 5.485 121.151 115.700 -0.057 0.000 2.564 14 S HA 0.307 4.778 4.470 0.000 0.000 0.278 14 S C -1.937 172.257 174.600 -0.677 0.000 1.333 14 S CA -0.842 57.157 58.200 -0.335 0.000 1.048 14 S CB 0.947 64.016 63.200 -0.219 0.000 0.900 14 S HN 0.498 nan 8.310 nan 0.000 0.505 15 P HA 0.240 nan 4.420 nan 0.000 0.257 15 P C -0.225 176.529 177.300 -0.910 0.000 1.737 15 P CA -0.135 62.285 63.100 -1.132 0.000 1.130 15 P CB -0.082 30.738 31.700 -1.467 0.000 1.572 16 Y N -0.050 119.987 120.300 -0.437 0.000 2.206 16 Y HA 0.037 4.587 4.550 0.000 0.000 0.292 16 Y C 1.360 177.086 175.900 -0.290 0.000 1.123 16 Y CA 1.063 59.013 58.100 -0.251 0.000 1.142 16 Y CB 0.044 38.444 38.460 -0.100 0.000 1.006 16 Y HN -0.233 nan 8.280 nan 0.000 0.518 17 V N 1.294 121.147 119.914 -0.101 0.000 2.655 17 V HA 0.353 4.473 4.120 0.000 0.000 0.301 17 V C -0.746 175.290 176.094 -0.097 0.000 1.082 17 V CA -0.884 61.338 62.300 -0.130 0.000 0.899 17 V CB 1.695 33.435 31.823 -0.138 0.000 1.014 17 V HN 0.077 nan 8.190 nan 0.000 0.429 18 M N 4.649 124.216 119.600 -0.055 0.000 2.501 18 M HA 0.610 5.090 4.480 0.000 0.000 0.293 18 M C -0.749 175.614 176.300 0.105 0.000 1.192 18 M CA -0.729 54.574 55.300 0.004 0.000 0.886 18 M CB 2.450 35.029 32.600 -0.036 0.000 1.710 18 M HN 0.351 nan 8.290 nan 0.000 0.457 19 M N 2.317 121.961 119.600 0.074 0.000 2.252 19 M HA 0.186 4.667 4.480 0.000 0.000 0.348 19 M C 0.074 176.402 176.300 0.047 0.000 1.334 19 M CA 0.574 55.856 55.300 -0.029 0.000 1.071 19 M CB -0.167 32.255 32.600 -0.297 0.000 1.763 19 M HN 0.578 nan 8.290 nan 0.000 0.452 20 K N 1.647 122.092 120.400 0.075 0.000 2.336 20 K HA -0.055 4.265 4.320 0.000 0.000 0.262 20 K C 0.987 177.725 176.600 0.230 0.000 0.992 20 K CA -0.103 56.268 56.287 0.140 0.000 0.927 20 K CB 0.643 33.205 32.500 0.104 0.000 0.956 20 K HN 0.356 nan 8.250 nan 0.000 0.495 21 K N 1.673 122.160 120.400 0.145 0.000 2.063 21 K HA -0.155 4.165 4.320 0.000 0.000 0.208 21 K C 0.911 177.516 176.600 0.008 0.000 1.048 21 K CA 1.749 58.096 56.287 0.100 0.000 0.928 21 K CB -0.051 32.486 32.500 0.062 0.000 0.713 21 K HN 0.615 nan 8.250 nan 0.000 0.442 22 N N 0.395 119.087 118.700 -0.012 0.000 2.546 22 N HA -0.038 4.703 4.740 0.000 0.000 0.286 22 N C 0.582 176.013 175.510 -0.132 0.000 1.259 22 N CA -0.158 52.829 53.050 -0.104 0.000 0.939 22 N CB -0.610 37.846 38.487 -0.051 0.000 1.243 22 N HN 0.435 nan 8.380 nan 0.000 0.511 23 H N -0.292 118.751 119.070 -0.044 0.000 2.423 23 H HA 0.072 4.629 4.556 0.000 0.000 0.297 23 H C 0.576 175.859 175.328 -0.075 0.000 1.075 23 H CA 0.651 56.649 56.048 -0.083 0.000 1.342 23 H CB 0.023 29.713 29.762 -0.121 0.000 1.395 23 H HN 0.314 nan 8.280 nan 0.000 0.530 24 E N 0.302 120.310 120.200 -0.320 0.000 2.160 24 E HA -0.104 4.246 4.350 0.000 0.000 0.195 24 E C 1.139 177.702 176.600 -0.063 0.000 0.991 24 E CA 0.780 57.106 56.400 -0.123 0.000 0.810 24 E CB 0.078 29.672 29.700 -0.177 0.000 0.742 24 E HN 0.349 nan 8.360 nan 0.000 0.466 25 M N 0.440 119.994 119.600 -0.076 0.000 2.475 25 M HA 0.227 4.707 4.480 0.000 0.000 0.261 25 M C -0.010 176.270 176.300 -0.034 0.000 1.177 25 M CA 0.110 55.382 55.300 -0.047 0.000 0.979 25 M CB -0.090 32.482 32.600 -0.047 0.000 1.482 25 M HN -0.063 nan 8.290 nan 0.000 0.484 26 L N -0.592 120.612 121.223 -0.031 0.000 2.313 26 L HA 0.495 4.835 4.340 0.000 0.000 0.268 26 L C 0.151 176.999 176.870 -0.036 0.000 1.010 26 L CA -0.637 54.186 54.840 -0.029 0.000 0.814 26 L CB 1.924 43.965 42.059 -0.029 0.000 1.304 26 L HN 0.063 nan 8.230 nan 0.000 0.441 27 E N -0.397 119.780 120.200 -0.039 0.000 2.336 27 E HA 0.528 4.878 4.350 0.000 0.000 0.267 27 E C 0.010 176.585 176.600 -0.041 0.000 0.906 27 E CA -0.131 56.247 56.400 -0.037 0.000 0.781 27 E CB 2.193 31.879 29.700 -0.023 0.000 1.261 27 E HN 0.763 nan 8.360 nan 0.000 0.436 28 G N 2.316 111.100 108.800 -0.026 0.000 2.614 28 G HA2 -0.398 3.562 3.960 0.000 0.000 0.303 28 G HA3 -0.398 3.562 3.960 0.000 0.000 0.303 28 G C 0.679 175.599 174.900 0.033 0.000 1.270 28 G CA 0.590 45.694 45.100 0.007 0.000 0.988 28 G HN 0.642 nan 8.290 nan 0.000 0.551 29 N N 0.752 119.483 118.700 0.052 0.000 2.272 29 N HA -0.058 4.682 4.740 0.000 0.000 0.185 29 N C 1.950 177.529 175.510 0.115 0.000 1.014 29 N CA 1.552 54.688 53.050 0.143 0.000 0.870 29 N CB -0.328 38.171 38.487 0.021 0.000 0.975 29 N HN 0.601 nan 8.380 nan 0.000 0.433 30 E N 0.918 121.127 120.200 0.014 0.000 2.265 30 E HA -0.036 4.314 4.350 0.000 0.000 0.196 30 E C 1.551 178.113 176.600 -0.062 0.000 0.996 30 E CA 0.657 57.055 56.400 -0.004 0.000 0.832 30 E CB 0.018 29.709 29.700 -0.015 0.000 0.756 30 E HN 0.313 nan 8.360 nan 0.000 0.491 31 R N -1.084 119.282 120.500 -0.224 0.000 2.237 31 R HA -0.041 4.299 4.340 0.000 0.000 0.219 31 R C -0.049 175.972 176.300 -0.466 0.000 1.080 31 R CA 0.558 56.413 56.100 -0.409 0.000 0.995 31 R CB 0.029 29.904 30.300 -0.708 0.000 0.875 31 R HN 0.144 nan 8.270 nan 0.000 0.462 32 Y N 0.264 120.580 120.300 0.027 0.000 2.528 32 Y HA 0.318 4.868 4.550 0.000 0.000 0.335 32 Y C 0.209 176.120 175.900 0.019 0.000 1.093 32 Y CA -1.436 56.666 58.100 0.004 0.000 1.134 32 Y CB 1.300 39.752 38.460 -0.013 0.000 1.253 32 Y HN -0.013 nan 8.280 nan 0.000 0.478 33 E N 0.091 120.382 120.200 0.153 0.000 2.433 33 E HA 0.814 5.164 4.350 0.000 0.000 0.278 33 E C -0.749 175.696 176.600 -0.258 0.000 0.976 33 E CA -1.143 55.296 56.400 0.065 0.000 0.793 33 E CB 2.574 32.397 29.700 0.204 0.000 1.311 33 E HN 0.916 nan 8.360 nan 0.000 0.460 34 G N 0.018 108.396 108.800 -0.703 0.000 2.361 34 G HA2 -0.142 3.819 3.960 0.000 0.000 0.331 34 G HA3 -0.142 3.819 3.960 0.000 0.000 0.331 34 G C -0.597 173.523 174.900 -1.301 0.000 1.324 34 G CA -0.307 43.841 45.100 -1.587 0.000 0.984 34 G HN 0.666 nan 8.290 nan 0.000 0.586 35 Y N -0.192 119.238 120.300 -1.450 0.000 2.128 35 Y HA -0.120 4.430 4.550 0.000 0.000 0.284 35 Y C 3.005 178.794 175.900 -0.185 0.000 1.154 35 Y CA 3.130 60.885 58.100 -0.575 0.000 1.149 35 Y CB -0.258 38.084 38.460 -0.196 0.000 0.976 35 Y HN 0.553 nan 8.280 nan 0.000 0.505 36 C N -0.956 118.413 119.300 0.116 0.000 2.446 36 C HA -0.067 4.393 4.460 0.000 0.000 0.279 36 C C 2.694 177.635 174.990 -0.082 0.000 1.366 36 C CA 0.765 59.817 59.018 0.057 0.000 1.763 36 C CB -1.019 26.792 27.740 0.118 0.000 1.929 36 C HN 0.518 nan 8.230 nan 0.000 0.509 37 V N 1.203 121.058 119.914 -0.098 0.000 2.358 37 V HA -0.187 3.933 4.120 0.000 0.000 0.246 37 V C 2.096 178.183 176.094 -0.011 0.000 1.047 37 V CA 2.148 64.429 62.300 -0.030 0.000 1.035 37 V CB -0.633 31.194 31.823 0.007 0.000 0.658 37 V HN 0.453 nan 8.190 nan 0.000 0.452 38 D N -0.112 120.270 120.400 -0.031 0.000 2.144 38 D HA -0.121 4.519 4.640 0.000 0.000 0.200 38 D C 1.935 178.172 176.300 -0.105 0.000 0.978 38 D CA 0.994 54.994 54.000 0.001 0.000 0.833 38 D CB -0.220 40.637 40.800 0.095 0.000 0.961 38 D HN 0.344 nan 8.370 nan 0.000 0.470 39 L N 0.973 122.064 121.223 -0.220 0.000 2.056 39 L HA 0.008 4.348 4.340 0.000 0.000 0.207 39 L C 2.103 178.845 176.870 -0.213 0.000 1.078 39 L CA 1.605 56.285 54.840 -0.266 0.000 0.749 39 L CB -0.899 40.927 42.059 -0.388 0.000 0.901 39 L HN -0.038 nan 8.230 nan 0.000 0.433 40 A N -0.264 122.431 122.820 -0.208 0.000 1.917 40 A HA -0.185 4.135 4.320 0.000 0.000 0.219 40 A C 2.461 179.821 177.584 -0.373 0.000 1.182 40 A CA 2.139 53.995 52.037 -0.302 0.000 0.633 40 A CB -1.225 17.593 19.000 -0.303 0.000 0.819 40 A HN 0.598 nan 8.150 nan 0.000 0.448 41 A N -0.755 121.967 122.820 -0.164 0.000 1.898 41 A HA -0.130 4.191 4.320 0.000 0.000 0.216 41 A C 2.005 179.541 177.584 -0.079 0.000 1.181 41 A CA 1.581 53.594 52.037 -0.041 0.000 0.620 41 A CB -0.402 18.649 19.000 0.086 0.000 0.819 41 A HN 0.500 nan 8.150 nan 0.000 0.442 42 E N -0.118 120.044 120.200 -0.062 0.000 2.072 42 E HA -0.125 4.225 4.350 0.000 0.000 0.191 42 E C 2.071 178.677 176.600 0.010 0.000 0.985 42 E CA 0.813 57.223 56.400 0.016 0.000 0.801 42 E CB -0.310 29.417 29.700 0.045 0.000 0.750 42 E HN 0.528 nan 8.360 nan 0.000 0.452 43 I N 1.342 121.845 120.570 -0.111 0.000 2.151 43 I HA -0.267 3.903 4.170 0.000 0.000 0.243 43 I C 2.499 178.419 176.117 -0.328 0.000 1.080 43 I CA 1.297 62.515 61.300 -0.137 0.000 1.339 43 I CB -1.508 36.424 38.000 -0.114 0.000 1.039 43 I HN -0.038 nan 8.210 nan 0.000 0.409 44 A N 0.567 123.044 122.820 -0.572 0.000 1.902 44 A HA -0.243 4.077 4.320 0.000 0.000 0.217 44 A C 2.481 179.716 177.584 -0.583 0.000 1.181 44 A CA 1.866 53.254 52.037 -1.081 0.000 0.623 44 A CB -0.580 17.948 19.000 -0.786 0.000 0.818 44 A HN 0.415 nan 8.150 nan 0.000 0.443 45 K N -1.002 119.227 120.400 -0.285 0.000 2.009 45 K HA -0.230 4.091 4.320 0.000 0.000 0.210 45 K C 1.946 178.404 176.600 -0.237 0.000 1.049 45 K CA 1.720 57.876 56.287 -0.219 0.000 0.929 45 K CB -0.428 31.957 32.500 -0.191 0.000 0.714 45 K HN 0.672 nan 8.250 nan 0.000 0.440 46 H N -0.587 118.390 119.070 -0.154 0.000 2.423 46 H HA -0.069 4.487 4.556 0.000 0.000 0.297 46 H C 2.095 177.371 175.328 -0.087 0.000 1.075 46 H CA 1.445 57.435 56.048 -0.096 0.000 1.342 46 H CB 0.074 29.794 29.762 -0.071 0.000 1.395 46 H HN 0.349 nan 8.280 nan 0.000 0.530 47 C N -0.238 119.036 119.300 -0.042 0.000 2.673 47 C HA 0.244 4.704 4.460 0.000 0.000 0.264 47 C C 1.590 176.576 174.990 -0.007 0.000 1.304 47 C CA 0.521 59.543 59.018 0.006 0.000 1.727 47 C CB -0.485 27.316 27.740 0.102 0.000 1.932 47 C HN 0.782 nan 8.230 nan 0.000 0.563 48 G N 1.870 110.589 108.800 -0.135 0.000 2.298 48 G HA2 -0.230 3.730 3.960 0.000 0.000 0.287 48 G HA3 -0.230 3.730 3.960 0.000 0.000 0.287 48 G C -0.334 174.591 174.900 0.041 0.000 1.075 48 G CA 0.547 45.608 45.100 -0.064 0.000 0.960 48 G HN 0.712 nan 8.290 nan 0.000 0.502 49 F N -1.840 118.141 119.950 0.052 0.000 2.611 49 F HA 0.903 5.430 4.527 0.000 0.000 0.324 49 F C -0.019 175.862 175.800 0.135 0.000 1.061 49 F CA -2.400 55.642 58.000 0.071 0.000 0.954 49 F CB 1.242 40.277 39.000 0.058 0.000 1.301 49 F HN 0.023 nan 8.300 nan 0.000 0.482 50 K N 0.943 121.607 120.400 0.440 0.000 2.098 50 K HA 0.537 4.857 4.320 0.000 0.000 0.258 50 K C -1.647 175.256 176.600 0.506 0.000 0.973 50 K CA -0.786 55.707 56.287 0.343 0.000 0.898 50 K CB 1.779 34.362 32.500 0.138 0.000 1.057 50 K HN 0.825 nan 8.250 nan 0.000 0.447 51 Y N -1.570 118.856 120.300 0.211 0.000 2.625 51 Y HA 0.517 5.067 4.550 0.000 0.000 0.338 51 Y C -1.387 174.572 175.900 0.097 0.000 1.123 51 Y CA -1.421 56.785 58.100 0.176 0.000 1.046 51 Y CB 1.287 39.919 38.460 0.287 0.000 1.299 51 Y HN 0.394 nan 8.280 nan 0.000 0.464 52 K N 2.780 123.266 120.400 0.143 0.000 2.463 52 K HA 0.580 4.900 4.320 0.000 0.000 0.255 52 K C -1.723 174.970 176.600 0.154 0.000 0.942 52 K CA -0.620 55.703 56.287 0.061 0.000 0.814 52 K CB 1.215 33.734 32.500 0.032 0.000 1.122 52 K HN 0.888 nan 8.250 nan 0.000 0.425 53 L N 3.908 125.229 121.223 0.163 0.000 2.367 53 L HA 0.250 4.591 4.340 0.000 0.000 0.275 53 L C 0.262 177.138 176.870 0.010 0.000 1.129 53 L CA -0.119 54.774 54.840 0.089 0.000 0.839 53 L CB 0.951 43.037 42.059 0.045 0.000 1.133 53 L HN 0.775 nan 8.230 nan 0.000 0.453 54 T N 0.786 115.312 114.554 -0.045 0.000 2.861 54 T HA 0.556 4.906 4.350 0.000 0.000 0.287 54 T C -0.371 174.260 174.700 -0.115 0.000 1.003 54 T CA -0.892 61.177 62.100 -0.052 0.000 0.977 54 T CB 1.698 70.556 68.868 -0.016 0.000 0.996 54 T HN 0.128 nan 8.240 nan 0.000 0.448 55 I N 3.397 123.898 120.570 -0.115 0.000 2.416 55 I HA 0.199 4.369 4.170 0.000 0.000 0.288 55 I C 1.079 177.144 176.117 -0.087 0.000 1.051 55 I CA -1.219 60.000 61.300 -0.134 0.000 1.375 55 I CB 0.983 38.917 38.000 -0.110 0.000 1.407 55 I HN 0.685 nan 8.210 nan 0.000 0.516 56 V N 7.765 127.617 119.914 -0.104 0.000 2.584 56 V HA 0.027 4.147 4.120 0.000 0.000 0.303 56 V C 1.624 177.686 176.094 -0.053 0.000 1.035 56 V CA 0.933 63.186 62.300 -0.078 0.000 1.172 56 V CB 0.906 32.668 31.823 -0.102 0.000 0.896 56 V HN 1.034 nan 8.190 nan 0.000 0.486 57 G N 4.986 113.769 108.800 -0.028 0.000 2.440 57 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 57 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 57 G C 0.908 175.801 174.900 -0.012 0.000 1.154 57 G CA 0.928 46.020 45.100 -0.014 0.000 0.767 57 G HN 1.011 nan 8.290 nan 0.000 0.552 58 D N -0.824 119.571 120.400 -0.008 0.000 2.339 58 D HA 0.220 4.861 4.640 0.000 0.000 0.217 58 D C 1.660 177.954 176.300 -0.011 0.000 1.050 58 D CA 0.509 54.509 54.000 -0.000 0.000 0.856 58 D CB -0.590 40.221 40.800 0.018 0.000 0.922 58 D HN 0.512 nan 8.370 nan 0.000 0.518 59 G N 0.279 109.055 108.800 -0.040 0.000 2.179 59 G HA2 -0.324 3.636 3.960 0.000 0.000 0.257 59 G HA3 -0.324 3.636 3.960 0.000 0.000 0.257 59 G C 0.031 174.878 174.900 -0.088 0.000 1.010 59 G CA 0.504 45.564 45.100 -0.067 0.000 0.736 59 G HN 0.507 nan 8.290 nan 0.000 0.513 60 K N -1.691 118.663 120.400 -0.077 0.000 2.281 60 K HA 0.635 4.956 4.320 0.000 0.000 0.242 60 K C 0.638 177.177 176.600 -0.101 0.000 0.971 60 K CA -1.099 55.169 56.287 -0.031 0.000 0.834 60 K CB 1.201 33.740 32.500 0.065 0.000 1.181 60 K HN -0.003 nan 8.250 nan 0.000 0.435 61 Y N 0.518 120.850 120.300 0.054 0.000 2.153 61 Y HA 0.091 4.642 4.550 0.000 0.000 0.289 61 Y C 1.128 177.081 175.900 0.088 0.000 1.119 61 Y CA 1.158 59.288 58.100 0.049 0.000 1.116 61 Y CB 0.465 38.953 38.460 0.047 0.000 1.004 61 Y HN 0.763 nan 8.280 nan 0.000 0.501 62 G N -0.837 108.146 108.800 0.304 0.000 2.196 62 G HA2 0.491 4.451 3.960 0.000 0.000 0.215 62 G HA3 0.491 4.451 3.960 0.000 0.000 0.215 62 G C -1.759 173.377 174.900 0.392 0.000 1.640 62 G CA -0.448 44.842 45.100 0.317 0.000 0.946 62 G HN 0.435 nan 8.290 nan 0.000 0.710 63 A N 2.202 125.218 122.820 0.326 0.000 2.566 63 A HA 0.948 5.269 4.320 0.000 0.000 0.292 63 A C -0.267 177.170 177.584 -0.244 0.000 1.112 63 A CA -0.837 51.274 52.037 0.124 0.000 0.707 63 A CB 1.795 20.814 19.000 0.032 0.000 1.302 63 A HN 1.032 nan 8.150 nan 0.000 0.409 64 R N 1.174 121.197 120.500 -0.795 0.000 2.265 64 R HA 0.225 4.565 4.340 0.000 0.000 0.319 64 R C -0.906 175.120 176.300 -0.457 0.000 1.006 64 R CA -0.489 54.995 56.100 -1.027 0.000 0.880 64 R CB 0.675 30.049 30.300 -1.545 0.000 1.077 64 R HN 0.842 nan 8.270 nan 0.000 0.454 65 D N 3.504 123.724 120.400 -0.299 0.000 2.434 65 D HA -0.041 4.599 4.640 0.000 0.000 0.252 65 D C 0.657 176.859 176.300 -0.163 0.000 1.185 65 D CA 0.283 54.182 54.000 -0.167 0.000 0.886 65 D CB 1.372 42.111 40.800 -0.102 0.000 1.148 65 D HN 0.705 nan 8.370 nan 0.000 0.483 66 A N 4.431 127.178 122.820 -0.121 0.000 2.067 66 A HA -0.165 4.155 4.320 0.000 0.000 0.219 66 A C 1.593 179.136 177.584 -0.068 0.000 1.158 66 A CA 1.130 53.110 52.037 -0.096 0.000 0.661 66 A CB 0.117 19.078 19.000 -0.064 0.000 0.801 66 A HN 0.592 nan 8.150 nan 0.000 0.452 67 D N -1.135 119.231 120.400 -0.058 0.000 2.259 67 D HA -0.047 4.593 4.640 0.000 0.000 0.216 67 D C 2.188 178.465 176.300 -0.038 0.000 0.961 67 D CA 1.969 55.946 54.000 -0.039 0.000 0.878 67 D CB -0.422 40.360 40.800 -0.030 0.000 1.009 67 D HN 0.582 nan 8.370 nan 0.000 0.490 68 T N -1.754 112.772 114.554 -0.046 0.000 3.051 68 T HA 0.045 4.395 4.350 0.000 0.000 0.255 68 T C 0.905 175.583 174.700 -0.037 0.000 1.085 68 T CA 0.104 62.183 62.100 -0.035 0.000 1.109 68 T CB 0.393 69.241 68.868 -0.034 0.000 0.921 68 T HN -0.173 nan 8.240 nan 0.000 0.488 69 K N 0.462 120.815 120.400 -0.077 0.000 3.341 69 K HA -0.117 4.203 4.320 0.000 0.000 0.305 69 K C -0.194 176.356 176.600 -0.084 0.000 1.270 69 K CA 0.380 56.601 56.287 -0.109 0.000 0.897 69 K CB -2.684 29.793 32.500 -0.038 0.000 1.264 69 K HN 0.574 nan 8.250 nan 0.000 0.468 70 I N 0.577 121.119 120.570 -0.045 0.000 2.395 70 I HA 0.146 4.316 4.170 0.000 0.000 0.289 70 I C 0.731 176.890 176.117 0.070 0.000 1.023 70 I CA -0.574 60.785 61.300 0.099 0.000 1.350 70 I CB 0.405 38.429 38.000 0.041 0.000 1.409 70 I HN -0.033 nan 8.210 nan 0.000 0.507 71 W N 6.100 127.570 121.300 0.282 0.000 2.272 71 W HA 0.209 4.870 4.660 0.001 0.000 0.318 71 W C 0.422 177.065 176.519 0.207 0.000 1.255 71 W CA -0.119 57.334 57.345 0.179 0.000 1.200 71 W CB 0.563 30.058 29.460 0.059 0.000 1.170 71 W HN 0.518 nan 8.180 nan 0.000 0.549 72 N N 1.442 120.354 118.700 0.352 0.000 2.741 72 N HA 0.790 5.530 4.740 0.000 0.000 0.310 72 N C 0.519 176.163 175.510 0.222 0.000 1.295 72 N CA 0.015 53.207 53.050 0.237 0.000 0.893 72 N CB 0.118 38.686 38.487 0.135 0.000 1.247 72 N HN 0.702 nan 8.380 nan 0.000 0.596 73 G N -0.703 108.178 108.800 0.135 0.000 2.601 73 G HA2 -0.311 3.650 3.960 0.000 0.000 0.252 73 G HA3 -0.311 3.650 3.960 0.000 0.000 0.252 73 G C 0.610 175.543 174.900 0.054 0.000 1.294 73 G CA 0.472 45.621 45.100 0.082 0.000 0.912 73 G HN 0.667 nan 8.290 nan 0.000 0.574 74 M N -0.522 119.082 119.600 0.007 0.000 2.213 74 M HA -0.082 4.398 4.480 0.000 0.000 0.263 74 M C 2.772 179.047 176.300 -0.042 0.000 1.062 74 M CA 1.851 57.132 55.300 -0.031 0.000 1.105 74 M CB -0.461 32.104 32.600 -0.058 0.000 1.385 74 M HN 0.377 nan 8.290 nan 0.000 0.417 75 V N 0.203 120.108 119.914 -0.015 0.000 2.295 75 V HA -0.208 3.912 4.120 0.000 0.000 0.246 75 V C 2.576 178.575 176.094 -0.157 0.000 1.049 75 V CA 2.237 64.454 62.300 -0.139 0.000 1.024 75 V CB -1.615 30.116 31.823 -0.152 0.000 0.648 75 V HN 0.620 nan 8.190 nan 0.000 0.447 76 G N -0.518 108.313 108.800 0.051 0.000 2.440 76 G HA2 -0.222 3.739 3.960 0.000 0.000 0.218 76 G HA3 -0.222 3.739 3.960 0.000 0.000 0.218 76 G C 1.451 176.402 174.900 0.084 0.000 1.154 76 G CA 0.754 45.939 45.100 0.142 0.000 0.767 76 G HN 0.545 nan 8.290 nan 0.000 0.552 77 E N 0.272 120.501 120.200 0.048 0.000 2.110 77 E HA -0.073 4.277 4.350 0.000 0.000 0.193 77 E C 2.633 179.204 176.600 -0.047 0.000 0.988 77 E CA 0.619 57.034 56.400 0.025 0.000 0.804 77 E CB -0.197 29.499 29.700 -0.006 0.000 0.745 77 E HN 0.445 nan 8.360 nan 0.000 0.458 78 L N 0.444 121.590 121.223 -0.128 0.000 2.044 78 L HA -0.129 4.211 4.340 0.000 0.000 0.205 78 L C 2.602 179.328 176.870 -0.239 0.000 1.075 78 L CA 0.623 55.353 54.840 -0.184 0.000 0.747 78 L CB -0.481 41.433 42.059 -0.241 0.000 0.903 78 L HN -0.023 nan 8.230 nan 0.000 0.435 79 V N -0.984 118.705 119.914 -0.376 0.000 2.407 79 V HA -0.288 3.833 4.120 0.000 0.000 0.248 79 V C 1.747 177.537 176.094 -0.507 0.000 1.055 79 V CA 1.747 63.712 62.300 -0.558 0.000 1.049 79 V CB -0.587 30.705 31.823 -0.886 0.000 0.662 79 V HN 0.375 nan 8.190 nan 0.000 0.455 80 Y N -0.041 120.239 120.300 -0.035 0.000 2.468 80 Y HA 0.488 5.038 4.550 0.000 0.000 0.268 80 Y C 1.767 177.653 175.900 -0.024 0.000 1.177 80 Y CA -0.015 58.078 58.100 -0.013 0.000 1.265 80 Y CB -0.088 38.379 38.460 0.012 0.000 1.103 80 Y HN 0.282 nan 8.280 nan 0.000 0.522 81 G N 0.224 109.043 108.800 0.032 0.000 2.137 81 G HA2 -0.274 3.686 3.960 0.000 0.000 0.237 81 G HA3 -0.274 3.686 3.960 0.000 0.000 0.237 81 G C 1.181 176.087 174.900 0.011 0.000 1.002 81 G CA 0.315 45.419 45.100 0.005 0.000 0.702 81 G HN 0.195 nan 8.290 nan 0.000 0.515 82 K N -0.379 120.035 120.400 0.023 0.000 2.356 82 K HA 0.589 4.909 4.320 0.000 0.000 0.195 82 K C 1.126 177.719 176.600 -0.012 0.000 1.037 82 K CA 1.139 57.435 56.287 0.015 0.000 1.014 82 K CB 0.533 33.055 32.500 0.038 0.000 0.815 82 K HN 1.185 nan 8.250 nan 0.000 0.507 83 A N 0.496 123.295 122.820 -0.035 0.000 2.556 83 A HA 0.474 4.794 4.320 0.000 0.000 0.294 83 A C -0.536 176.999 177.584 -0.082 0.000 1.091 83 A CA -0.620 51.384 52.037 -0.055 0.000 0.704 83 A CB 1.163 20.128 19.000 -0.059 0.000 1.300 83 A HN -0.059 nan 8.150 nan 0.000 0.406 84 D N -0.054 120.287 120.400 -0.098 0.000 2.366 84 D HA 0.225 4.866 4.640 0.000 0.000 0.205 84 D C 0.061 176.270 176.300 -0.152 0.000 1.022 84 D CA 1.108 55.029 54.000 -0.131 0.000 0.868 84 D CB 0.847 41.553 40.800 -0.158 0.000 0.953 84 D HN 0.484 nan 8.370 nan 0.000 0.514 85 I N -0.376 120.113 120.570 -0.135 0.000 2.800 85 I HA 0.421 4.591 4.170 0.000 0.000 0.294 85 I C -2.131 173.926 176.117 -0.101 0.000 1.538 85 I CA -0.775 60.447 61.300 -0.130 0.000 1.010 85 I CB 2.046 39.961 38.000 -0.141 0.000 1.381 85 I HN -0.197 nan 8.210 nan 0.000 0.462 86 A N 7.803 130.567 122.820 -0.093 0.000 2.304 86 A HA 0.794 5.114 4.320 0.000 0.000 0.314 86 A C -1.093 176.475 177.584 -0.027 0.000 1.187 86 A CA -0.425 51.572 52.037 -0.068 0.000 0.810 86 A CB 0.755 19.710 19.000 -0.076 0.000 1.183 86 A HN 0.554 nan 8.150 nan 0.000 0.487 87 I N 2.626 123.173 120.570 -0.038 0.000 2.464 87 I HA 0.597 4.767 4.170 0.000 0.000 0.277 87 I C 0.224 176.324 176.117 -0.030 0.000 1.040 87 I CA 0.054 61.332 61.300 -0.037 0.000 1.153 87 I CB 1.135 39.080 38.000 -0.092 0.000 1.274 87 I HN 0.792 nan 8.210 nan 0.000 0.469 88 A N 7.668 130.509 122.820 0.035 0.000 2.586 88 A HA 0.702 5.022 4.320 0.000 0.000 0.290 88 A C -2.809 174.736 177.584 -0.066 0.000 1.086 88 A CA -0.978 51.043 52.037 -0.026 0.000 0.665 88 A CB 1.426 20.391 19.000 -0.059 0.000 1.279 88 A HN 0.334 nan 8.150 nan 0.000 0.423 89 P HA 0.275 nan 4.420 nan 0.000 0.235 89 P C -0.862 175.887 177.300 -0.918 0.000 1.765 89 P CA 0.256 62.551 63.100 -1.341 0.000 1.034 89 P CB -0.390 30.264 31.700 -1.743 0.000 1.984 90 L N 2.192 123.216 121.223 -0.331 0.000 2.272 90 L HA 0.372 4.712 4.340 0.000 0.000 0.289 90 L C 0.033 176.972 176.870 0.115 0.000 1.032 90 L CA -0.012 54.853 54.840 0.041 0.000 0.810 90 L CB 1.237 43.437 42.059 0.235 0.000 1.205 90 L HN -0.058 nan 8.230 nan 0.000 0.422 91 T N 6.272 120.871 114.554 0.076 0.000 2.851 91 T HA 0.379 4.729 4.350 0.000 0.000 0.298 91 T C 0.494 175.017 174.700 -0.295 0.000 0.977 91 T CA -0.029 62.065 62.100 -0.011 0.000 1.126 91 T CB 0.136 68.981 68.868 -0.039 0.000 0.916 91 T HN 0.405 nan 8.240 nan 0.000 0.529 92 I N 4.568 124.789 120.570 -0.581 0.000 2.494 92 I HA 0.187 4.357 4.170 0.000 0.000 0.289 92 I C 1.127 176.952 176.117 -0.487 0.000 1.106 92 I CA 0.038 60.720 61.300 -1.030 0.000 1.369 92 I CB -0.019 37.488 38.000 -0.822 0.000 1.410 92 I HN 0.706 nan 8.210 nan 0.000 0.523 93 T N 2.688 117.041 114.554 -0.335 0.000 2.906 93 T HA 0.336 4.687 4.350 0.000 0.000 0.295 93 T C 0.498 175.185 174.700 -0.021 0.000 1.075 93 T CA -0.907 61.127 62.100 -0.110 0.000 1.005 93 T CB 1.840 70.700 68.868 -0.013 0.000 1.136 93 T HN 0.377 nan 8.240 nan 0.000 0.498 94 L N 2.573 123.795 121.223 -0.001 0.000 2.012 94 L HA -0.027 4.313 4.340 0.000 0.000 0.210 94 L C 2.646 179.564 176.870 0.081 0.000 1.073 94 L CA 2.607 57.464 54.840 0.029 0.000 0.748 94 L CB -0.808 41.260 42.059 0.016 0.000 0.891 94 L HN 0.789 nan 8.230 nan 0.000 0.431 95 V N -2.713 117.272 119.914 0.118 0.000 2.515 95 V HA -0.176 3.944 4.120 0.000 0.000 0.250 95 V C 2.539 178.775 176.094 0.236 0.000 1.058 95 V CA 1.731 64.157 62.300 0.209 0.000 1.064 95 V CB -0.989 30.996 31.823 0.269 0.000 0.675 95 V HN 0.464 nan 8.190 nan 0.000 0.461 96 R N 0.378 120.984 120.500 0.178 0.000 2.090 96 R HA -0.049 4.291 4.340 0.000 0.000 0.228 96 R C 2.389 178.728 176.300 0.064 0.000 1.110 96 R CA 1.471 57.598 56.100 0.043 0.000 0.973 96 R CB -0.340 30.103 30.300 0.239 0.000 0.869 96 R HN 0.584 nan 8.270 nan 0.000 0.440 97 E N 1.309 121.625 120.200 0.193 0.000 2.265 97 E HA -0.178 4.172 4.350 0.000 0.000 0.196 97 E C 1.189 177.815 176.600 0.044 0.000 0.996 97 E CA 1.204 57.705 56.400 0.169 0.000 0.832 97 E CB 0.128 29.920 29.700 0.152 0.000 0.756 97 E HN 0.325 nan 8.360 nan 0.000 0.491 98 E N -0.863 119.358 120.200 0.034 0.000 2.274 98 E HA -0.107 4.244 4.350 0.000 0.000 0.194 98 E C 1.714 178.291 176.600 -0.039 0.000 0.996 98 E CA 1.190 57.601 56.400 0.019 0.000 0.840 98 E CB 0.331 30.071 29.700 0.066 0.000 0.772 98 E HN 0.381 nan 8.360 nan 0.000 0.491 99 V N -1.809 118.023 119.914 -0.138 0.000 3.572 99 V HA 0.274 4.394 4.120 0.000 0.000 0.260 99 V C 0.685 176.584 176.094 -0.325 0.000 1.324 99 V CA -0.336 61.810 62.300 -0.256 0.000 1.068 99 V CB -0.186 31.369 31.823 -0.447 0.000 0.837 99 V HN 0.120 nan 8.190 nan 0.000 0.450 100 I N -2.557 117.815 120.570 -0.331 0.000 3.145 100 I HA 0.763 4.933 4.170 0.000 0.000 0.313 100 I C -1.498 174.432 176.117 -0.313 0.000 1.122 100 I CA -0.823 60.253 61.300 -0.372 0.000 0.987 100 I CB 2.136 39.818 38.000 -0.531 0.000 1.236 100 I HN -0.194 nan 8.210 nan 0.000 0.453 101 D N 1.771 121.980 120.400 -0.319 0.000 2.163 101 D HA 0.564 5.204 4.640 0.000 0.000 0.248 101 D C -1.308 174.797 176.300 -0.326 0.000 1.035 101 D CA 0.237 54.115 54.000 -0.204 0.000 0.872 101 D CB 1.834 42.562 40.800 -0.119 0.000 1.183 101 D HN 0.297 nan 8.370 nan 0.000 0.445 102 F N 0.441 120.372 119.950 -0.032 0.000 2.508 102 F HA 0.253 4.780 4.527 0.000 0.000 0.325 102 F C 1.109 176.917 175.800 0.013 0.000 1.090 102 F CA -0.861 57.136 58.000 -0.005 0.000 0.945 102 F CB 1.467 40.461 39.000 -0.009 0.000 1.156 102 F HN 0.141 nan 8.300 nan 0.000 0.463 103 S N 2.307 118.157 115.700 0.249 0.000 2.596 103 S HA 0.275 4.746 4.470 0.000 0.000 0.260 103 S C 0.038 174.736 174.600 0.164 0.000 1.336 103 S CA -1.021 57.286 58.200 0.178 0.000 0.993 103 S CB 0.474 63.787 63.200 0.188 0.000 0.923 103 S HN 0.411 nan 8.310 nan 0.000 0.567 104 K N 1.472 121.937 120.400 0.108 0.000 2.440 104 K HA 0.197 4.518 4.320 0.000 0.000 0.270 104 K C -2.461 174.188 176.600 0.082 0.000 0.980 104 K CA -1.391 54.936 56.287 0.067 0.000 0.953 104 K CB -0.648 31.881 32.500 0.049 0.000 0.925 104 K HN 0.494 nan 8.250 nan 0.000 0.497 105 P HA 0.012 nan 4.420 nan 0.000 0.271 105 P C 0.174 177.488 177.300 0.024 0.000 1.216 105 P CA 0.021 63.079 63.100 -0.069 0.000 0.776 105 P CB 0.098 31.701 31.700 -0.160 0.000 0.881 106 F N 0.704 120.712 119.950 0.096 0.000 2.749 106 F HA 0.523 5.050 4.527 0.000 0.000 0.300 106 F C 0.396 176.273 175.800 0.129 0.000 1.103 106 F CA -0.261 57.818 58.000 0.132 0.000 1.342 106 F CB 0.164 39.285 39.000 0.201 0.000 1.098 106 F HN 0.108 nan 8.300 nan 0.000 0.586 107 M N 0.541 119.988 119.600 -0.255 0.000 2.414 107 M HA 0.465 4.945 4.480 0.000 0.000 0.287 107 M C -1.488 174.581 176.300 -0.384 0.000 1.181 107 M CA -0.319 54.851 55.300 -0.217 0.000 0.933 107 M CB 2.093 34.602 32.600 -0.152 0.000 1.732 107 M HN -0.092 nan 8.290 nan 0.000 0.486 108 S N 4.934 120.452 115.700 -0.303 0.000 2.617 108 S HA 0.895 5.365 4.470 0.000 0.000 0.283 108 S C -0.966 173.402 174.600 -0.387 0.000 1.189 108 S CA -0.811 57.190 58.200 -0.331 0.000 1.036 108 S CB 1.449 64.520 63.200 -0.215 0.000 1.014 108 S HN 0.594 nan 8.310 nan 0.000 0.522 109 L N -0.928 120.049 121.223 -0.411 0.000 2.933 109 L HA 1.013 5.353 4.340 0.000 0.000 0.271 109 L C -0.485 176.202 176.870 -0.305 0.000 1.071 109 L CA -0.753 53.868 54.840 -0.364 0.000 0.938 109 L CB 0.949 42.718 42.059 -0.483 0.000 1.534 109 L HN 0.793 nan 8.230 nan 0.000 0.396 110 G N -0.154 108.494 108.800 -0.253 0.000 2.692 110 G HA2 0.627 4.587 3.960 0.000 0.000 0.291 110 G HA3 0.627 4.587 3.960 0.000 0.000 0.291 110 G C -1.206 173.542 174.900 -0.253 0.000 1.423 110 G CA -0.841 44.102 45.100 -0.261 0.000 0.843 110 G HN 0.645 nan 8.290 nan 0.000 0.486 111 I N 1.547 121.910 120.570 -0.345 0.000 2.648 111 I HA 0.308 4.478 4.170 0.000 0.000 0.284 111 I C 0.906 176.898 176.117 -0.209 0.000 1.153 111 I CA 0.424 61.533 61.300 -0.319 0.000 1.426 111 I CB 1.119 38.795 38.000 -0.539 0.000 1.381 111 I HN 0.599 nan 8.210 nan 0.000 0.571 112 S N 6.263 121.886 115.700 -0.128 0.000 2.697 112 S HA 0.723 5.193 4.470 0.000 0.000 0.289 112 S C -0.803 173.767 174.600 -0.050 0.000 1.149 112 S CA -0.962 57.196 58.200 -0.070 0.000 0.850 112 S CB 1.811 64.990 63.200 -0.035 0.000 1.151 112 S HN 0.397 nan 8.310 nan 0.000 0.491 113 I N 1.525 122.081 120.570 -0.023 0.000 2.378 113 I HA 0.417 4.588 4.170 0.000 0.000 0.291 113 I C -0.319 175.806 176.117 0.014 0.000 0.992 113 I CA -0.537 60.750 61.300 -0.022 0.000 1.154 113 I CB 1.791 39.773 38.000 -0.029 0.000 1.315 113 I HN 0.659 nan 8.210 nan 0.000 0.448 114 M N 8.434 128.059 119.600 0.041 0.000 2.205 114 M HA 0.612 5.092 4.480 0.000 0.000 0.344 114 M C -1.073 175.277 176.300 0.084 0.000 1.085 114 M CA -0.515 54.842 55.300 0.095 0.000 1.001 114 M CB 1.129 33.839 32.600 0.183 0.000 1.626 114 M HN 0.611 nan 8.290 nan 0.000 0.442 115 I N 1.040 121.652 120.570 0.069 0.000 2.846 115 I HA 0.573 4.743 4.170 0.000 0.000 0.307 115 I C -0.767 175.394 176.117 0.073 0.000 1.053 115 I CA -1.142 60.194 61.300 0.060 0.000 1.050 115 I CB 1.762 39.783 38.000 0.035 0.000 1.239 115 I HN 0.680 nan 8.210 nan 0.000 0.439 116 K N 3.077 123.521 120.400 0.074 0.000 2.350 116 K HA 0.180 4.500 4.320 0.000 0.000 0.279 116 K C -0.290 176.339 176.600 0.049 0.000 1.027 116 K CA -0.300 56.026 56.287 0.065 0.000 0.969 116 K CB 0.630 33.171 32.500 0.068 0.000 0.954 116 K HN 0.579 nan 8.250 nan 0.000 0.474 117 K N 1.773 122.199 120.400 0.044 0.000 2.530 117 K HA -0.116 4.205 4.320 0.000 0.000 0.280 117 K C 0.838 177.456 176.600 0.030 0.000 1.004 117 K CA 1.340 57.648 56.287 0.035 0.000 1.071 117 K CB 0.185 32.704 32.500 0.031 0.000 0.876 117 K HN 0.963 nan 8.250 nan 0.000 0.487 118 G N 2.171 110.986 108.800 0.026 0.000 2.232 118 G HA2 -0.252 3.709 3.960 0.000 0.000 0.226 118 G HA3 -0.252 3.709 3.960 0.000 0.000 0.226 118 G C 0.207 175.119 174.900 0.021 0.000 0.996 118 G CA 0.010 45.123 45.100 0.021 0.000 0.626 118 G HN 0.597 nan 8.290 nan 0.000 0.509 119 T N 3.370 117.938 114.554 0.024 0.000 2.908 119 T HA 0.412 4.762 4.350 0.000 0.000 0.301 119 T C -1.838 172.870 174.700 0.013 0.000 1.019 119 T CA 0.347 62.461 62.100 0.022 0.000 1.152 119 T CB 1.313 70.198 68.868 0.027 0.000 0.966 119 T HN 0.133 nan 8.240 nan 0.000 0.540 120 P HA 0.295 nan 4.420 nan 0.000 0.225 120 P C -0.778 176.519 177.300 -0.005 0.000 1.768 120 P CA -0.047 63.055 63.100 0.003 0.000 0.943 120 P CB -0.220 31.482 31.700 0.003 0.000 1.936 121 I N 0.909 121.474 120.570 -0.008 0.000 2.533 121 I HA 0.216 4.386 4.170 0.000 0.000 0.290 121 I C 0.948 177.056 176.117 -0.015 0.000 1.056 121 I CA -0.540 60.747 61.300 -0.021 0.000 1.057 121 I CB 2.272 40.251 38.000 -0.036 0.000 1.240 121 I HN 0.044 nan 8.210 nan 0.000 0.423 122 E N 2.759 122.949 120.200 -0.017 0.000 2.514 122 E HA 0.137 4.488 4.350 0.000 0.000 0.215 122 E C -0.025 176.571 176.600 -0.007 0.000 0.946 122 E CA 0.070 56.465 56.400 -0.008 0.000 1.038 122 E CB 1.059 30.756 29.700 -0.005 0.000 1.069 122 E HN 0.700 nan 8.360 nan 0.000 0.503 123 S N -1.494 114.198 115.700 -0.014 0.000 2.611 123 S HA 0.543 5.013 4.470 0.000 0.000 0.268 123 S C 0.589 175.183 174.600 -0.009 0.000 1.156 123 S CA -0.330 57.871 58.200 0.000 0.000 0.817 123 S CB 1.084 64.290 63.200 0.009 0.000 1.122 123 S HN -0.040 nan 8.310 nan 0.000 0.466 124 A N 0.758 123.606 122.820 0.046 0.000 1.902 124 A HA -0.046 4.274 4.320 0.000 0.000 0.217 124 A C 1.948 179.548 177.584 0.027 0.000 1.181 124 A CA 2.006 54.088 52.037 0.076 0.000 0.623 124 A CB -1.297 17.898 19.000 0.325 0.000 0.818 124 A HN 0.980 nan 8.150 nan 0.000 0.443 125 E N -0.191 120.025 120.200 0.026 0.000 2.085 125 E HA -0.272 4.079 4.350 0.000 0.000 0.194 125 E C 1.355 177.938 176.600 -0.030 0.000 0.994 125 E CA 1.498 57.894 56.400 -0.007 0.000 0.801 125 E CB -0.163 29.527 29.700 -0.017 0.000 0.743 125 E HN 0.537 nan 8.360 nan 0.000 0.453 126 D N 0.444 120.822 120.400 -0.038 0.000 2.116 126 D HA -0.185 4.455 4.640 0.000 0.000 0.193 126 D C 2.049 178.297 176.300 -0.086 0.000 0.998 126 D CA 0.992 54.962 54.000 -0.050 0.000 0.836 126 D CB -0.277 40.496 40.800 -0.044 0.000 0.951 126 D HN 0.247 nan 8.370 nan 0.000 0.449 127 L N 0.701 121.828 121.223 -0.161 0.000 2.083 127 L HA -0.169 4.171 4.340 0.000 0.000 0.209 127 L C 2.434 179.174 176.870 -0.217 0.000 1.083 127 L CA 1.408 56.063 54.840 -0.308 0.000 0.752 127 L CB -0.495 41.134 42.059 -0.717 0.000 0.899 127 L HN 0.099 nan 8.230 nan 0.000 0.433 128 S N -0.795 114.828 115.700 -0.128 0.000 2.481 128 S HA -0.127 4.343 4.470 0.000 0.000 0.231 128 S C 1.632 176.234 174.600 0.004 0.000 0.996 128 S CA 0.593 58.792 58.200 -0.003 0.000 0.942 128 S CB -0.187 63.041 63.200 0.048 0.000 0.768 128 S HN 0.393 nan 8.310 nan 0.000 0.520 129 K N 0.914 121.301 120.400 -0.021 0.000 2.410 129 K HA 0.189 4.509 4.320 0.000 0.000 0.200 129 K C 0.108 176.697 176.600 -0.020 0.000 1.023 129 K CA -0.084 56.194 56.287 -0.014 0.000 1.149 129 K CB 0.279 32.770 32.500 -0.015 0.000 0.859 129 K HN 0.689 nan 8.250 nan 0.000 0.514 130 Q N -1.933 117.849 119.800 -0.030 0.000 2.626 130 Q HA 0.263 4.603 4.340 0.000 0.000 0.300 130 Q C 0.281 176.244 176.000 -0.061 0.000 0.988 130 Q CA -0.887 54.897 55.803 -0.033 0.000 0.761 130 Q CB 1.090 29.813 28.738 -0.025 0.000 1.494 130 Q HN -0.033 nan 8.270 nan 0.000 0.439 131 T N -4.329 110.192 114.554 -0.056 0.000 2.969 131 T HA 0.154 4.504 4.350 0.000 0.000 0.258 131 T C 1.095 175.768 174.700 -0.045 0.000 0.962 131 T CA 0.554 62.602 62.100 -0.087 0.000 0.903 131 T CB 0.060 68.897 68.868 -0.050 0.000 1.177 131 T HN 0.556 nan 8.240 nan 0.000 0.511 132 E N 1.759 121.949 120.200 -0.016 0.000 2.110 132 E HA 0.078 4.428 4.350 0.000 0.000 0.193 132 E C 0.171 176.786 176.600 0.025 0.000 0.988 132 E CA 0.857 57.261 56.400 0.007 0.000 0.804 132 E CB -0.337 29.369 29.700 0.009 0.000 0.745 132 E HN 0.710 nan 8.360 nan 0.000 0.458 133 I N 1.404 121.991 120.570 0.028 0.000 2.312 133 I HA 0.334 4.505 4.170 0.000 0.000 0.290 133 I C -0.048 176.129 176.117 0.100 0.000 1.008 133 I CA -0.808 60.532 61.300 0.066 0.000 1.226 133 I CB 1.426 39.458 38.000 0.054 0.000 1.371 133 I HN 0.080 nan 8.210 nan 0.000 0.468 134 A N 6.984 129.880 122.820 0.127 0.000 2.304 134 A HA 0.714 5.034 4.320 0.000 0.000 0.271 134 A C -0.925 176.717 177.584 0.096 0.000 1.091 134 A CA -0.028 52.088 52.037 0.132 0.000 0.812 134 A CB 0.431 19.579 19.000 0.247 0.000 1.056 134 A HN 0.707 nan 8.150 nan 0.000 0.489 135 Y N -2.072 118.242 120.300 0.023 0.000 2.581 135 Y HA 0.758 5.308 4.550 0.000 0.000 0.337 135 Y C -0.006 175.832 175.900 -0.104 0.000 1.108 135 Y CA -0.556 57.379 58.100 -0.274 0.000 1.033 135 Y CB 0.793 39.129 38.460 -0.206 0.000 1.318 135 Y HN 1.106 nan 8.280 nan 0.000 0.459 136 G N 0.048 108.844 108.800 -0.006 0.000 2.682 136 G HA2 0.660 4.620 3.960 0.000 0.000 0.303 136 G HA3 0.660 4.620 3.960 0.000 0.000 0.303 136 G C -1.279 173.764 174.900 0.238 0.000 1.341 136 G CA -0.397 44.727 45.100 0.041 0.000 0.784 136 G HN 1.214 nan 8.290 nan 0.000 0.497 137 T N -2.717 112.065 114.554 0.379 0.000 2.716 137 T HA 0.664 5.014 4.350 0.000 0.000 0.286 137 T C -0.831 174.243 174.700 0.624 0.000 1.052 137 T CA -0.656 61.689 62.100 0.409 0.000 1.024 137 T CB 1.470 70.537 68.868 0.331 0.000 1.349 137 T HN 0.980 nan 8.240 nan 0.000 0.525 138 L N 1.676 123.181 121.223 0.470 0.000 2.426 138 L HA 0.406 4.746 4.340 0.000 0.000 0.271 138 L C -0.235 176.819 176.870 0.306 0.000 1.169 138 L CA 0.173 55.258 54.840 0.409 0.000 0.836 138 L CB -0.040 42.214 42.059 0.324 0.000 1.112 138 L HN 0.618 nan 8.230 nan 0.000 0.465 139 D N 2.490 123.039 120.400 0.249 0.000 2.372 139 D HA 0.175 4.815 4.640 0.000 0.000 0.243 139 D C 0.501 176.879 176.300 0.130 0.000 1.121 139 D CA 0.619 54.693 54.000 0.122 0.000 0.898 139 D CB 1.107 41.967 40.800 0.100 0.000 1.202 139 D HN 0.705 nan 8.370 nan 0.000 0.428 140 S N -0.370 115.377 115.700 0.079 0.000 3.561 140 S HA -0.101 4.369 4.470 0.000 0.000 0.318 140 S C 0.442 175.142 174.600 0.167 0.000 1.181 140 S CA 0.720 58.986 58.200 0.110 0.000 0.916 140 S CB -1.368 61.906 63.200 0.124 0.000 0.966 140 S HN 0.761 nan 8.310 nan 0.000 0.550 141 G N 0.593 109.473 108.800 0.134 0.000 2.816 141 G HA2 0.650 4.610 3.960 0.000 0.000 0.288 141 G HA3 0.650 4.610 3.960 0.000 0.000 0.288 141 G C 0.601 175.538 174.900 0.062 0.000 1.334 141 G CA 0.079 45.237 45.100 0.097 0.000 0.978 141 G HN 0.666 nan 8.290 nan 0.000 0.493 142 S N -1.375 114.330 115.700 0.008 0.000 2.436 142 S HA -0.067 4.403 4.470 0.000 0.000 0.228 142 S C 1.979 176.599 174.600 0.034 0.000 1.014 142 S CA 1.840 60.048 58.200 0.014 0.000 0.950 142 S CB -0.320 62.862 63.200 -0.030 0.000 0.784 142 S HN 0.438 nan 8.310 nan 0.000 0.504 143 T N 2.295 116.872 114.554 0.037 0.000 2.737 143 T HA -0.014 4.337 4.350 0.000 0.000 0.265 143 T C 1.737 176.625 174.700 0.313 0.000 1.038 143 T CA 1.526 63.697 62.100 0.119 0.000 1.144 143 T CB -0.276 68.647 68.868 0.091 0.000 0.866 143 T HN 0.515 nan 8.240 nan 0.000 0.434 144 K N 0.777 121.327 120.400 0.250 0.000 2.057 144 K HA -0.176 4.144 4.320 0.000 0.000 0.207 144 K C 2.364 179.007 176.600 0.073 0.000 1.049 144 K CA 1.581 58.029 56.287 0.267 0.000 0.931 144 K CB -0.060 32.532 32.500 0.153 0.000 0.714 144 K HN 0.186 nan 8.250 nan 0.000 0.440 145 E N 0.150 120.357 120.200 0.013 0.000 2.110 145 E HA -0.201 4.150 4.350 0.000 0.000 0.193 145 E C 1.656 178.177 176.600 -0.131 0.000 0.988 145 E CA 1.209 57.551 56.400 -0.097 0.000 0.804 145 E CB -0.367 29.313 29.700 -0.033 0.000 0.745 145 E HN 0.380 nan 8.360 nan 0.000 0.458 146 F N -0.273 119.567 119.950 -0.184 0.000 2.095 146 F HA -0.174 4.354 4.527 0.000 0.000 0.298 146 F C 1.584 177.155 175.800 -0.381 0.000 1.104 146 F CA 1.651 59.469 58.000 -0.304 0.000 1.232 146 F CB -0.370 38.383 39.000 -0.411 0.000 0.987 146 F HN 0.059 nan 8.300 nan 0.000 0.475 147 F N 0.527 120.375 119.950 -0.170 0.000 2.163 147 F HA -0.016 4.511 4.527 0.000 0.000 0.297 147 F C 2.697 178.086 175.800 -0.685 0.000 1.094 147 F CA 1.579 59.447 58.000 -0.219 0.000 1.290 147 F CB -0.884 38.265 39.000 0.248 0.000 1.017 147 F HN -0.141 nan 8.300 nan 0.000 0.483 148 R N 0.365 120.207 120.500 -1.097 0.000 2.117 148 R HA -0.175 4.165 4.340 0.000 0.000 0.243 148 R C 1.864 177.663 176.300 -0.835 0.000 1.143 148 R CA 1.475 56.505 56.100 -1.783 0.000 0.968 148 R CB -0.008 29.553 30.300 -1.232 0.000 0.863 148 R HN 0.041 nan 8.270 nan 0.000 0.444 149 R N 0.030 120.201 120.500 -0.548 0.000 2.290 149 R HA 0.146 4.486 4.340 0.000 0.000 0.197 149 R C 0.607 176.712 176.300 -0.324 0.000 0.913 149 R CA 0.152 56.040 56.100 -0.354 0.000 1.040 149 R CB -0.097 30.038 30.300 -0.275 0.000 0.992 149 R HN 0.044 nan 8.270 nan 0.000 0.500 150 S N 1.562 117.004 115.700 -0.430 0.000 2.533 150 S HA 0.054 4.525 4.470 0.000 0.000 0.282 150 S C 0.926 175.447 174.600 -0.132 0.000 1.304 150 S CA -0.124 57.858 58.200 -0.363 0.000 1.063 150 S CB 0.553 63.458 63.200 -0.492 0.000 0.881 150 S HN -0.002 nan 8.310 nan 0.000 0.493 151 K N 3.439 123.782 120.400 -0.095 0.000 2.374 151 K HA 0.189 4.509 4.320 0.000 0.000 0.196 151 K C -0.224 176.356 176.600 -0.033 0.000 1.023 151 K CA -0.030 56.231 56.287 -0.042 0.000 1.103 151 K CB -0.197 32.278 32.500 -0.042 0.000 0.848 151 K HN 0.490 nan 8.250 nan 0.000 0.528 152 I N 1.350 121.896 120.570 -0.040 0.000 2.471 152 I HA -0.028 4.142 4.170 0.000 0.000 0.286 152 I C 1.600 177.650 176.117 -0.113 0.000 1.079 152 I CA -0.014 61.212 61.300 -0.123 0.000 1.398 152 I CB 1.221 39.042 38.000 -0.298 0.000 1.403 152 I HN 0.078 nan 8.210 nan 0.000 0.530 153 A N 5.916 128.673 122.820 -0.106 0.000 1.903 153 A HA -0.171 4.149 4.320 0.000 0.000 0.219 153 A C 2.196 179.761 177.584 -0.032 0.000 1.191 153 A CA 2.256 54.265 52.037 -0.047 0.000 0.638 153 A CB -0.825 18.146 19.000 -0.049 0.000 0.823 153 A HN 0.585 nan 8.150 nan 0.000 0.451 154 V N -1.029 118.794 119.914 -0.151 0.000 2.295 154 V HA -0.224 3.896 4.120 0.000 0.000 0.246 154 V C 2.362 178.549 176.094 0.155 0.000 1.049 154 V CA 2.128 64.377 62.300 -0.084 0.000 1.024 154 V CB -0.979 30.703 31.823 -0.234 0.000 0.648 154 V HN 0.565 nan 8.190 nan 0.000 0.447 155 F N 0.697 120.765 119.950 0.197 0.000 2.206 155 F HA -0.064 4.463 4.527 0.000 0.000 0.298 155 F C 2.255 178.271 175.800 0.360 0.000 1.090 155 F CA 1.175 59.377 58.000 0.337 0.000 1.323 155 F CB -1.147 37.917 39.000 0.107 0.000 1.028 155 F HN 0.295 nan 8.300 nan 0.000 0.492 156 D N 0.572 121.187 120.400 0.358 0.000 2.117 156 D HA -0.199 4.441 4.640 0.000 0.000 0.197 156 D C 2.185 178.696 176.300 0.351 0.000 0.987 156 D CA 1.382 55.576 54.000 0.324 0.000 0.829 156 D CB -0.163 40.745 40.800 0.180 0.000 0.961 156 D HN 0.208 nan 8.370 nan 0.000 0.460 157 K N -0.601 119.961 120.400 0.270 0.000 2.097 157 K HA -0.129 4.192 4.320 0.000 0.000 0.206 157 K C 2.219 179.013 176.600 0.323 0.000 1.049 157 K CA 1.057 57.486 56.287 0.237 0.000 0.933 157 K CB -0.089 32.508 32.500 0.161 0.000 0.717 157 K HN 0.202 nan 8.250 nan 0.000 0.442 158 M N -0.311 119.545 119.600 0.427 0.000 2.099 158 M HA -0.190 4.290 4.480 0.000 0.000 0.262 158 M C 2.097 178.701 176.300 0.506 0.000 1.067 158 M CA 1.618 57.239 55.300 0.535 0.000 1.124 158 M CB -0.514 32.411 32.600 0.542 0.000 1.353 158 M HN 0.409 nan 8.290 nan 0.000 0.410 159 W N 1.406 122.910 121.300 0.340 0.000 2.338 159 W HA -0.215 4.445 4.660 0.000 0.000 0.304 159 W C 1.672 178.297 176.519 0.175 0.000 1.212 159 W CA 1.968 59.469 57.345 0.261 0.000 1.264 159 W CB -0.411 29.221 29.460 0.286 0.000 1.142 159 W HN 0.199 nan 8.180 nan 0.000 0.512 160 T N 0.345 114.947 114.554 0.079 0.000 2.720 160 T HA -0.328 4.022 4.350 0.000 0.000 0.268 160 T C 1.338 175.957 174.700 -0.135 0.000 1.037 160 T CA 2.050 64.099 62.100 -0.084 0.000 1.144 160 T CB -1.004 67.906 68.868 0.071 0.000 0.864 160 T HN 0.410 nan 8.240 nan 0.000 0.444 161 Y N 1.571 121.807 120.300 -0.107 0.000 2.163 161 Y HA -0.022 4.528 4.550 0.000 0.000 0.288 161 Y C 2.268 177.992 175.900 -0.294 0.000 1.136 161 Y CA 1.151 59.152 58.100 -0.165 0.000 1.147 161 Y CB -0.466 37.923 38.460 -0.117 0.000 0.987 161 Y HN 0.091 nan 8.280 nan 0.000 0.509 162 M N 0.839 120.025 119.600 -0.690 0.000 2.132 162 M HA -0.167 4.313 4.480 0.000 0.000 0.263 162 M C 2.350 178.238 176.300 -0.686 0.000 1.065 162 M CA 2.108 56.890 55.300 -0.863 0.000 1.122 162 M CB -0.433 31.932 32.600 -0.391 0.000 1.365 162 M HN 0.360 nan 8.290 nan 0.000 0.411 163 R N -0.466 119.604 120.500 -0.717 0.000 2.189 163 R HA -0.016 4.324 4.340 0.000 0.000 0.223 163 R C 1.102 177.191 176.300 -0.352 0.000 1.092 163 R CA 1.614 57.339 56.100 -0.624 0.000 0.989 163 R CB -0.348 29.274 30.300 -1.129 0.000 0.876 163 R HN 0.175 nan 8.270 nan 0.000 0.457 164 S N 0.169 115.633 115.700 -0.394 0.000 2.540 164 S HA 0.327 4.798 4.470 0.000 0.000 0.222 164 S C 0.559 174.986 174.600 -0.288 0.000 1.008 164 S CA -0.082 57.957 58.200 -0.268 0.000 0.939 164 S CB 0.948 64.025 63.200 -0.204 0.000 0.865 164 S HN 0.522 nan 8.310 nan 0.000 0.499 165 A N 2.214 124.746 122.820 -0.481 0.000 2.547 165 A HA 0.327 4.647 4.320 0.000 0.000 0.233 165 A C 0.254 177.689 177.584 -0.248 0.000 1.067 165 A CA 0.495 52.251 52.037 -0.468 0.000 0.763 165 A CB 0.202 18.711 19.000 -0.818 0.000 1.007 165 A HN 0.216 nan 8.150 nan 0.000 0.506 166 E N 1.036 121.143 120.200 -0.155 0.000 2.278 166 E HA 0.442 4.792 4.350 0.000 0.000 0.272 166 E C -2.440 174.123 176.600 -0.061 0.000 0.890 166 E CA -1.233 55.111 56.400 -0.094 0.000 0.770 166 E CB 1.186 30.846 29.700 -0.066 0.000 1.212 166 E HN 0.631 nan 8.360 nan 0.000 0.415 167 P HA 0.111 nan 4.420 nan 0.000 0.274 167 P C -0.147 177.096 177.300 -0.096 0.000 1.260 167 P CA -0.515 62.546 63.100 -0.065 0.000 0.793 167 P CB 0.436 32.103 31.700 -0.055 0.000 1.048 168 S N -0.368 115.286 115.700 -0.077 0.000 2.558 168 S HA 0.024 4.494 4.470 0.000 0.000 0.293 168 S C 1.013 175.525 174.600 -0.147 0.000 1.292 168 S CA -0.204 57.945 58.200 -0.085 0.000 1.063 168 S CB -0.131 63.088 63.200 0.032 0.000 0.831 168 S HN 0.334 nan 8.310 nan 0.000 0.499 169 V N 3.153 122.870 119.914 -0.328 0.000 3.647 169 V HA 0.427 4.547 4.120 0.000 0.000 0.279 169 V C 0.152 176.105 176.094 -0.235 0.000 1.314 169 V CA -0.160 61.974 62.300 -0.277 0.000 1.125 169 V CB -1.170 30.427 31.823 -0.377 0.000 0.907 169 V HN 0.620 nan 8.190 nan 0.000 0.434 170 F N 1.705 121.706 119.950 0.085 0.000 2.375 170 F HA 0.699 5.226 4.527 0.000 0.000 0.333 170 F C 0.326 176.189 175.800 0.106 0.000 1.104 170 F CA -0.743 57.340 58.000 0.138 0.000 1.149 170 F CB 1.528 40.596 39.000 0.112 0.000 1.190 170 F HN 0.037 nan 8.300 nan 0.000 0.533 171 V N 0.397 120.521 119.914 0.350 0.000 2.960 171 V HA 0.597 4.717 4.120 0.000 0.000 0.315 171 V C 0.375 176.588 176.094 0.197 0.000 1.087 171 V CA -1.126 61.287 62.300 0.189 0.000 0.982 171 V CB 2.133 34.009 31.823 0.089 0.000 1.039 171 V HN 0.784 nan 8.190 nan 0.000 0.437 172 R N 0.892 121.468 120.500 0.126 0.000 2.173 172 R HA 0.231 4.572 4.340 0.000 0.000 0.208 172 R C 0.564 176.942 176.300 0.130 0.000 1.035 172 R CA 1.121 57.292 56.100 0.117 0.000 1.004 172 R CB 0.104 30.448 30.300 0.074 0.000 0.917 172 R HN 0.968 nan 8.270 nan 0.000 0.462 173 T N -4.385 110.243 114.554 0.124 0.000 2.883 173 T HA 0.221 4.571 4.350 0.000 0.000 0.301 173 T C 0.791 175.587 174.700 0.160 0.000 1.158 173 T CA -0.835 61.350 62.100 0.141 0.000 1.007 173 T CB 2.065 70.985 68.868 0.087 0.000 1.186 173 T HN -0.199 nan 8.240 nan 0.000 0.499 174 T N 1.408 116.096 114.554 0.224 0.000 2.720 174 T HA -0.093 4.257 4.350 0.000 0.000 0.268 174 T C 2.398 177.167 174.700 0.116 0.000 1.037 174 T CA 1.855 64.111 62.100 0.260 0.000 1.144 174 T CB -0.845 68.206 68.868 0.304 0.000 0.864 174 T HN 0.871 nan 8.240 nan 0.000 0.444 175 A N 1.357 124.234 122.820 0.094 0.000 1.908 175 A HA -0.208 4.112 4.320 0.000 0.000 0.218 175 A C 2.224 179.803 177.584 -0.009 0.000 1.181 175 A CA 2.115 54.183 52.037 0.052 0.000 0.627 175 A CB -0.685 18.346 19.000 0.052 0.000 0.818 175 A HN 0.657 nan 8.150 nan 0.000 0.445 176 E N -0.597 119.588 120.200 -0.025 0.000 2.077 176 E HA -0.111 4.240 4.350 0.000 0.000 0.193 176 E C 2.076 178.567 176.600 -0.182 0.000 0.989 176 E CA 1.068 57.424 56.400 -0.073 0.000 0.800 176 E CB -0.456 29.219 29.700 -0.041 0.000 0.746 176 E HN 0.507 nan 8.360 nan 0.000 0.452 177 G N 0.611 109.216 108.800 -0.325 0.000 2.421 177 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 177 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 177 G C 1.660 176.271 174.900 -0.481 0.000 1.171 177 G CA 0.995 45.617 45.100 -0.797 0.000 0.775 177 G HN 0.240 nan 8.290 nan 0.000 0.543 178 V N 1.570 121.339 119.914 -0.242 0.000 2.343 178 V HA -0.120 4.001 4.120 0.000 0.000 0.247 178 V C 3.331 179.423 176.094 -0.003 0.000 1.051 178 V CA 1.989 64.280 62.300 -0.016 0.000 1.036 178 V CB -0.851 31.016 31.823 0.073 0.000 0.654 178 V HN 0.480 nan 8.190 nan 0.000 0.451 179 A N -0.169 122.629 122.820 -0.036 0.000 1.902 179 A HA -0.266 4.054 4.320 0.000 0.000 0.217 179 A C 2.396 179.955 177.584 -0.043 0.000 1.181 179 A CA 2.109 54.130 52.037 -0.027 0.000 0.623 179 A CB -0.561 18.419 19.000 -0.034 0.000 0.818 179 A HN 0.480 nan 8.150 nan 0.000 0.443 180 R N -0.532 119.906 120.500 -0.104 0.000 2.073 180 R HA -0.105 4.235 4.340 0.000 0.000 0.234 180 R C 2.035 178.341 176.300 0.011 0.000 1.134 180 R CA 1.748 57.749 56.100 -0.166 0.000 0.952 180 R CB -0.485 29.533 30.300 -0.470 0.000 0.850 180 R HN 0.314 nan 8.270 nan 0.000 0.433 181 V N 0.945 120.964 119.914 0.175 0.000 2.252 181 V HA -0.318 3.802 4.120 0.000 0.000 0.249 181 V C 2.398 178.568 176.094 0.127 0.000 1.056 181 V CA 2.195 64.642 62.300 0.246 0.000 1.022 181 V CB -0.511 31.447 31.823 0.225 0.000 0.641 181 V HN 0.399 nan 8.190 nan 0.000 0.445 182 R N -0.186 120.361 120.500 0.079 0.000 2.096 182 R HA -0.125 4.215 4.340 0.000 0.000 0.235 182 R C 2.185 178.509 176.300 0.040 0.000 1.127 182 R CA 1.305 57.438 56.100 0.055 0.000 0.968 182 R CB -0.217 30.107 30.300 0.040 0.000 0.861 182 R HN 0.501 nan 8.270 nan 0.000 0.440 183 K N -0.535 119.880 120.400 0.025 0.000 2.426 183 K HA 0.119 4.439 4.320 0.000 0.000 0.193 183 K C 0.999 177.610 176.600 0.018 0.000 1.028 183 K CA 0.308 56.602 56.287 0.011 0.000 1.047 183 K CB 0.666 33.159 32.500 -0.012 0.000 0.821 183 K HN -0.064 nan 8.250 nan 0.000 0.513 184 S N 0.813 116.537 115.700 0.041 0.000 2.597 184 S HA 0.105 4.575 4.470 0.000 0.000 0.224 184 S C -0.258 174.379 174.600 0.062 0.000 0.955 184 S CA -0.117 58.115 58.200 0.053 0.000 0.933 184 S CB 0.054 63.312 63.200 0.096 0.000 0.788 184 S HN 0.221 nan 8.310 nan 0.000 0.488 185 K N 0.560 120.991 120.400 0.052 0.000 3.071 185 K HA -0.207 4.113 4.320 0.000 0.000 0.265 185 K C 0.763 177.395 176.600 0.054 0.000 1.060 185 K CA 0.320 56.634 56.287 0.045 0.000 0.767 185 K CB -2.094 30.426 32.500 0.034 0.000 1.241 185 K HN 0.573 nan 8.250 nan 0.000 0.486 186 G N -0.149 108.692 108.800 0.070 0.000 2.148 186 G HA2 -0.337 3.623 3.960 0.000 0.000 0.254 186 G HA3 -0.337 3.623 3.960 0.000 0.000 0.254 186 G C 0.565 175.513 174.900 0.081 0.000 0.981 186 G CA 0.630 45.773 45.100 0.071 0.000 0.670 186 G HN 0.231 nan 8.290 nan 0.000 0.528 187 K N -0.946 119.516 120.400 0.104 0.000 2.374 187 K HA 0.283 4.604 4.320 0.000 0.000 0.196 187 K C -0.100 176.619 176.600 0.198 0.000 1.023 187 K CA -0.193 56.163 56.287 0.115 0.000 1.103 187 K CB 0.403 32.957 32.500 0.090 0.000 0.848 187 K HN 0.567 nan 8.250 nan 0.000 0.528 188 Y N 0.235 120.572 120.300 0.062 0.000 2.421 188 Y HA 0.510 5.060 4.550 0.000 0.000 0.339 188 Y C -1.328 174.643 175.900 0.119 0.000 0.996 188 Y CA -1.345 56.807 58.100 0.087 0.000 1.046 188 Y CB 1.580 40.074 38.460 0.058 0.000 1.226 188 Y HN -0.020 nan 8.280 nan 0.000 0.445 189 A N 4.794 127.381 122.820 -0.387 0.000 2.356 189 A HA 0.684 5.004 4.320 0.000 0.000 0.323 189 A C -2.442 174.906 177.584 -0.393 0.000 1.119 189 A CA -0.585 51.310 52.037 -0.237 0.000 0.790 189 A CB 1.009 19.948 19.000 -0.102 0.000 1.273 189 A HN 0.701 nan 8.150 nan 0.000 0.452 190 Y N 1.339 121.501 120.300 -0.229 0.000 2.350 190 Y HA 0.610 5.160 4.550 0.000 0.000 0.338 190 Y C -1.237 174.659 175.900 -0.006 0.000 0.961 190 Y CA -1.217 56.819 58.100 -0.108 0.000 1.100 190 Y CB 1.480 39.998 38.460 0.097 0.000 1.179 190 Y HN 0.555 nan 8.280 nan 0.000 0.454 191 L N 8.077 129.062 121.223 -0.397 0.000 2.257 191 L HA 0.596 4.936 4.340 0.000 0.000 0.290 191 L C -0.586 175.964 176.870 -0.534 0.000 1.044 191 L CA -0.333 54.319 54.840 -0.313 0.000 0.810 191 L CB 0.558 42.553 42.059 -0.108 0.000 1.193 191 L HN 0.682 nan 8.230 nan 0.000 0.425 192 L N -0.191 120.819 121.223 -0.355 0.000 2.630 192 L HA 0.638 4.979 4.340 0.000 0.000 0.258 192 L C -0.911 175.895 176.870 -0.106 0.000 1.072 192 L CA -1.102 53.577 54.840 -0.268 0.000 0.885 192 L CB 1.857 43.765 42.059 -0.253 0.000 1.502 192 L HN 0.313 nan 8.230 nan 0.000 0.406 193 E N 0.553 120.727 120.200 -0.043 0.000 2.373 193 E HA 0.111 4.461 4.350 0.000 0.000 0.267 193 E C 0.846 177.470 176.600 0.039 0.000 1.032 193 E CA 0.434 56.819 56.400 -0.025 0.000 0.889 193 E CB 1.402 31.113 29.700 0.018 0.000 0.984 193 E HN 0.745 nan 8.360 nan 0.000 0.425 194 S N 1.543 117.237 115.700 -0.010 0.000 2.383 194 S HA -0.251 4.219 4.470 0.000 0.000 0.229 194 S C 1.967 176.639 174.600 0.120 0.000 1.030 194 S CA 1.765 59.982 58.200 0.027 0.000 1.002 194 S CB -0.813 62.365 63.200 -0.037 0.000 0.829 194 S HN 0.730 nan 8.310 nan 0.000 0.467 195 T N 1.080 115.717 114.554 0.138 0.000 2.652 195 T HA -0.104 4.246 4.350 0.000 0.000 0.267 195 T C 1.867 176.908 174.700 0.568 0.000 1.039 195 T CA 1.675 63.960 62.100 0.310 0.000 1.153 195 T CB -0.688 68.421 68.868 0.403 0.000 0.863 195 T HN 0.375 nan 8.240 nan 0.000 0.428 196 M N 1.268 121.139 119.600 0.452 0.000 2.156 196 M HA 0.012 4.492 4.480 0.000 0.000 0.264 196 M C 2.603 179.121 176.300 0.362 0.000 1.067 196 M CA 1.278 56.827 55.300 0.416 0.000 1.131 196 M CB -0.512 32.292 32.600 0.340 0.000 1.368 196 M HN 0.206 nan 8.290 nan 0.000 0.416 197 N N 0.791 119.657 118.700 0.276 0.000 2.069 197 N HA -0.191 4.549 4.740 0.000 0.000 0.191 197 N C 1.393 177.046 175.510 0.238 0.000 1.031 197 N CA 1.763 54.946 53.050 0.221 0.000 0.852 197 N CB -0.094 38.480 38.487 0.146 0.000 1.018 197 N HN 0.405 nan 8.380 nan 0.000 0.423 198 E N -1.327 119.044 120.200 0.285 0.000 2.110 198 E HA -0.208 4.143 4.350 0.000 0.000 0.193 198 E C 1.700 178.509 176.600 0.349 0.000 0.988 198 E CA 0.870 57.459 56.400 0.315 0.000 0.804 198 E CB -0.245 29.658 29.700 0.338 0.000 0.745 198 E HN 0.475 nan 8.360 nan 0.000 0.458 199 Y N 1.313 121.775 120.300 0.269 0.000 2.145 199 Y HA -0.225 4.326 4.550 0.000 0.000 0.286 199 Y C 1.992 177.894 175.900 0.003 0.000 1.145 199 Y CA 1.332 59.420 58.100 -0.019 0.000 1.148 199 Y CB -0.031 38.255 38.460 -0.289 0.000 0.981 199 Y HN -0.027 nan 8.280 nan 0.000 0.507 200 I N 0.805 121.431 120.570 0.093 0.000 2.394 200 I HA -0.249 3.921 4.170 0.000 0.000 0.251 200 I C 2.369 178.469 176.117 -0.027 0.000 1.136 200 I CA 1.654 62.960 61.300 0.009 0.000 1.425 200 I CB -1.270 36.822 38.000 0.154 0.000 1.079 200 I HN 0.444 nan 8.210 nan 0.000 0.425 201 E N 0.571 120.793 120.200 0.038 0.000 2.204 201 E HA -0.220 4.130 4.350 0.000 0.000 0.195 201 E C 1.405 178.009 176.600 0.007 0.000 0.990 201 E CA 0.866 57.293 56.400 0.046 0.000 0.821 201 E CB 0.267 30.022 29.700 0.092 0.000 0.750 201 E HN 0.396 nan 8.360 nan 0.000 0.477 202 Q N 0.293 120.064 119.800 -0.049 0.000 2.280 202 Q HA 0.121 4.461 4.340 0.000 0.000 0.201 202 Q C -0.270 175.637 176.000 -0.155 0.000 0.890 202 Q CA 0.190 55.954 55.803 -0.065 0.000 0.947 202 Q CB 0.672 29.399 28.738 -0.018 0.000 1.081 202 Q HN 0.065 nan 8.270 nan 0.000 0.502 203 R N 0.728 121.109 120.500 -0.199 0.000 2.589 203 R HA 0.381 4.721 4.340 0.000 0.000 0.293 203 R C 0.032 176.284 176.300 -0.080 0.000 0.963 203 R CA -0.651 55.338 56.100 -0.185 0.000 0.905 203 R CB 1.387 31.516 30.300 -0.285 0.000 1.144 203 R HN -0.036 nan 8.270 nan 0.000 0.459 204 K N 2.352 122.723 120.400 -0.049 0.000 2.527 204 K HA 0.008 4.328 4.320 0.000 0.000 0.278 204 K C -1.441 175.153 176.600 -0.010 0.000 0.981 204 K CA -0.796 55.480 56.287 -0.019 0.000 1.009 204 K CB 0.313 32.808 32.500 -0.009 0.000 0.895 204 K HN 0.256 nan 8.250 nan 0.000 0.493 205 P HA 0.115 nan 4.420 nan 0.000 0.255 205 P C -0.754 176.551 177.300 0.008 0.000 1.301 205 P CA -0.083 63.022 63.100 0.007 0.000 0.817 205 P CB -0.091 31.617 31.700 0.014 0.000 1.259 206 c N 0.711 119.313 118.600 0.004 0.000 4.350 206 c HA -0.110 4.460 4.570 0.000 0.000 0.302 206 c C 1.001 175.103 174.090 0.020 0.000 1.390 206 c CA 0.890 57.225 56.329 0.009 0.000 2.016 206 c CB -2.905 39.610 42.510 0.008 0.000 1.271 206 c HN 0.520 nan 8.230 nan 0.000 0.760 207 D N -0.593 119.823 120.400 0.026 0.000 2.469 207 D HA 0.189 4.829 4.640 0.000 0.000 0.215 207 D C 0.519 176.845 176.300 0.044 0.000 1.154 207 D CA 0.766 54.785 54.000 0.033 0.000 0.832 207 D CB 0.064 40.883 40.800 0.032 0.000 1.008 207 D HN 0.695 nan 8.370 nan 0.000 0.506 208 T N -2.952 111.631 114.554 0.049 0.000 2.926 208 T HA 0.726 5.076 4.350 0.000 0.000 0.289 208 T C -0.408 174.329 174.700 0.062 0.000 1.054 208 T CA -0.950 61.188 62.100 0.064 0.000 1.015 208 T CB 2.491 71.410 68.868 0.085 0.000 1.167 208 T HN 0.059 nan 8.240 nan 0.000 0.526 209 M N 1.329 120.970 119.600 0.068 0.000 2.365 209 M HA 0.430 4.910 4.480 0.000 0.000 0.287 209 M C -1.383 174.956 176.300 0.065 0.000 1.154 209 M CA -0.717 54.620 55.300 0.062 0.000 0.941 209 M CB 2.334 34.963 32.600 0.047 0.000 1.704 209 M HN 0.877 nan 8.290 nan 0.000 0.479 210 K N 3.808 124.249 120.400 0.068 0.000 2.297 210 K HA 0.554 4.874 4.320 0.000 0.000 0.286 210 K C -1.198 175.425 176.600 0.040 0.000 1.053 210 K CA -0.503 55.819 56.287 0.059 0.000 0.940 210 K CB 0.666 33.208 32.500 0.069 0.000 1.019 210 K HN 0.508 nan 8.250 nan 0.000 0.475 211 V N 1.043 120.973 119.914 0.027 0.000 2.769 211 V HA 0.896 5.016 4.120 0.000 0.000 0.312 211 V C 0.208 176.308 176.094 0.010 0.000 1.061 211 V CA 0.005 62.315 62.300 0.017 0.000 0.931 211 V CB 0.732 32.562 31.823 0.011 0.000 1.010 211 V HN 1.093 nan 8.190 nan 0.000 0.433 212 G N 2.120 110.926 108.800 0.009 0.000 2.828 212 G HA2 0.342 4.302 3.960 0.000 0.000 0.463 212 G HA3 0.342 4.302 3.960 0.000 0.000 0.463 212 G C 0.179 175.083 174.900 0.006 0.000 1.394 212 G CA -0.065 45.041 45.100 0.009 0.000 0.862 212 G HN 2.021 nan 8.290 nan 0.000 0.540 213 G N -0.540 108.264 108.800 0.006 0.000 2.557 213 G HA2 0.528 4.488 3.960 0.000 0.000 0.292 213 G HA3 0.528 4.488 3.960 0.000 0.000 0.292 213 G C 0.131 175.021 174.900 -0.016 0.000 1.237 213 G CA -0.163 44.935 45.100 -0.004 0.000 0.978 213 G HN 0.866 nan 8.290 nan 0.000 0.498 214 N N -0.652 118.023 118.700 -0.041 0.000 2.518 214 N HA 0.097 4.837 4.740 0.000 0.000 0.266 214 N C 1.014 176.475 175.510 -0.083 0.000 1.196 214 N CA -0.561 52.439 53.050 -0.083 0.000 0.947 214 N CB 1.548 39.968 38.487 -0.112 0.000 1.098 214 N HN 0.122 nan 8.380 nan 0.000 0.450 215 L N 0.684 121.811 121.223 -0.160 0.000 2.341 215 L HA 0.055 4.395 4.340 0.000 0.000 0.214 215 L C 0.570 177.308 176.870 -0.221 0.000 1.115 215 L CA 1.216 55.954 54.840 -0.170 0.000 0.820 215 L CB -0.690 41.100 42.059 -0.449 0.000 0.944 215 L HN 0.686 nan 8.230 nan 0.000 0.452 216 D N -3.847 116.364 120.400 -0.316 0.000 2.677 216 D HA 0.376 5.016 4.640 0.000 0.000 0.298 216 D C -0.916 175.251 176.300 -0.221 0.000 1.250 216 D CA -0.681 53.164 54.000 -0.258 0.000 0.888 216 D CB 1.043 41.597 40.800 -0.410 0.000 1.397 216 D HN -0.244 nan 8.370 nan 0.000 0.461 217 S N -0.788 114.804 115.700 -0.180 0.000 2.594 217 S HA 0.703 5.173 4.470 0.000 0.000 0.296 217 S C -0.446 174.037 174.600 -0.194 0.000 1.124 217 S CA -0.934 57.159 58.200 -0.178 0.000 1.011 217 S CB 1.397 64.519 63.200 -0.129 0.000 1.016 217 S HN 0.679 nan 8.310 nan 0.000 0.485 218 K N 0.964 121.218 120.400 -0.244 0.000 2.315 218 K HA 0.836 5.156 4.320 0.000 0.000 0.264 218 K C -0.632 175.769 176.600 -0.332 0.000 0.928 218 K CA -1.240 54.892 56.287 -0.258 0.000 0.768 218 K CB 0.801 33.147 32.500 -0.256 0.000 1.477 218 K HN 0.634 nan 8.250 nan 0.000 0.363 219 G N -0.110 108.472 108.800 -0.363 0.000 2.696 219 G HA2 0.565 4.525 3.960 0.000 0.000 0.295 219 G HA3 0.565 4.525 3.960 0.000 0.000 0.295 219 G C -1.952 172.686 174.900 -0.437 0.000 1.398 219 G CA -0.567 44.273 45.100 -0.434 0.000 0.920 219 G HN 0.275 nan 8.290 nan 0.000 0.492 220 Y N -0.105 119.887 120.300 -0.514 0.000 2.310 220 Y HA 0.689 5.239 4.550 0.000 0.000 0.326 220 Y C 0.938 176.453 175.900 -0.641 0.000 1.151 220 Y CA -0.850 56.876 58.100 -0.622 0.000 1.195 220 Y CB 2.006 39.913 38.460 -0.922 0.000 1.210 220 Y HN 0.708 nan 8.280 nan 0.000 0.483 221 G N 1.943 110.737 108.800 -0.011 0.000 2.574 221 G HA2 0.630 4.590 3.960 0.000 0.000 0.299 221 G HA3 0.630 4.590 3.960 0.000 0.000 0.299 221 G C -1.350 173.911 174.900 0.601 0.000 1.298 221 G CA -0.989 44.292 45.100 0.302 0.000 0.952 221 G HN 0.550 nan 8.290 nan 0.000 0.477 222 I N 1.278 122.167 120.570 0.532 0.000 2.416 222 I HA 0.419 4.589 4.170 0.000 0.000 0.288 222 I C 0.771 176.974 176.117 0.143 0.000 1.051 222 I CA -0.192 61.290 61.300 0.304 0.000 1.375 222 I CB 1.446 39.556 38.000 0.183 0.000 1.407 222 I HN 0.497 nan 8.210 nan 0.000 0.516 223 A N 5.064 127.865 122.820 -0.032 0.000 2.324 223 A HA 0.822 5.142 4.320 0.000 0.000 0.330 223 A C -0.100 177.339 177.584 -0.242 0.000 1.165 223 A CA -0.411 51.427 52.037 -0.331 0.000 0.813 223 A CB 1.061 19.718 19.000 -0.571 0.000 1.197 223 A HN 0.724 nan 8.150 nan 0.000 0.484 224 T N -0.122 114.271 114.554 -0.268 0.000 2.906 224 T HA 0.762 5.112 4.350 0.000 0.000 0.295 224 T C -3.177 171.384 174.700 -0.232 0.000 1.075 224 T CA -2.169 59.809 62.100 -0.203 0.000 1.005 224 T CB 1.512 70.296 68.868 -0.139 0.000 1.136 224 T HN 0.313 nan 8.240 nan 0.000 0.498 225 P HA 0.242 nan 4.420 nan 0.000 0.269 225 P C -0.386 176.815 177.300 -0.165 0.000 1.209 225 P CA -0.505 62.478 63.100 -0.194 0.000 0.776 225 P CB 0.362 31.969 31.700 -0.155 0.000 0.876 226 K N 1.610 121.910 120.400 -0.166 0.000 2.484 226 K HA 0.241 4.562 4.320 0.000 0.000 0.280 226 K C 1.266 177.811 176.600 -0.091 0.000 1.013 226 K CA 1.316 57.529 56.287 -0.124 0.000 1.029 226 K CB -0.647 31.783 32.500 -0.117 0.000 0.902 226 K HN 0.780 nan 8.250 nan 0.000 0.481 227 G N 1.952 110.709 108.800 -0.071 0.000 2.162 227 G HA2 -0.307 3.654 3.960 0.000 0.000 0.260 227 G HA3 -0.307 3.654 3.960 0.000 0.000 0.260 227 G C 0.121 174.989 174.900 -0.055 0.000 0.976 227 G CA 0.458 45.526 45.100 -0.053 0.000 0.655 227 G HN 0.687 nan 8.290 nan 0.000 0.533 228 S N 0.255 115.913 115.700 -0.069 0.000 2.560 228 S HA 0.446 4.916 4.470 0.000 0.000 0.284 228 S C 1.979 176.548 174.600 -0.052 0.000 1.327 228 S CA 0.929 59.086 58.200 -0.071 0.000 1.055 228 S CB 0.865 64.008 63.200 -0.094 0.000 0.868 228 S HN 1.543 nan 8.310 nan 0.000 0.506 229 S N 4.582 120.253 115.700 -0.049 0.000 2.507 229 S HA 0.005 4.475 4.470 0.000 0.000 0.235 229 S C 1.578 176.164 174.600 -0.025 0.000 0.988 229 S CA 0.480 58.661 58.200 -0.031 0.000 0.944 229 S CB -0.427 62.757 63.200 -0.027 0.000 0.762 229 S HN 0.731 nan 8.310 nan 0.000 0.526 230 L N 0.864 122.059 121.223 -0.046 0.000 2.307 230 L HA 0.198 4.538 4.340 0.000 0.000 0.211 230 L C 2.815 179.682 176.870 -0.005 0.000 1.099 230 L CA 0.629 55.448 54.840 -0.034 0.000 0.816 230 L CB -0.916 41.078 42.059 -0.108 0.000 0.952 230 L HN 0.506 nan 8.230 nan 0.000 0.455 231 G N 0.570 109.357 108.800 -0.023 0.000 2.476 231 G HA2 -0.398 3.562 3.960 0.000 0.000 0.218 231 G HA3 -0.398 3.562 3.960 0.000 0.000 0.218 231 G C 1.291 176.199 174.900 0.015 0.000 1.164 231 G CA 1.375 46.468 45.100 -0.012 0.000 0.768 231 G HN 0.413 nan 8.290 nan 0.000 0.560 232 N N 0.971 119.681 118.700 0.015 0.000 2.106 232 N HA 0.033 4.774 4.740 0.000 0.000 0.188 232 N C 2.396 177.928 175.510 0.037 0.000 1.029 232 N CA 1.874 54.939 53.050 0.024 0.000 0.848 232 N CB -0.438 38.060 38.487 0.019 0.000 1.007 232 N HN 0.244 nan 8.380 nan 0.000 0.423 233 A N 0.035 122.884 122.820 0.048 0.000 1.902 233 A HA -0.062 4.258 4.320 0.000 0.000 0.217 233 A C 2.411 180.040 177.584 0.074 0.000 1.181 233 A CA 1.593 53.670 52.037 0.067 0.000 0.623 233 A CB -0.930 18.125 19.000 0.093 0.000 0.818 233 A HN 0.210 nan 8.150 nan 0.000 0.443 234 V N 0.761 120.724 119.914 0.082 0.000 2.343 234 V HA -0.273 3.848 4.120 0.000 0.000 0.247 234 V C 2.442 178.575 176.094 0.064 0.000 1.051 234 V CA 2.361 64.711 62.300 0.084 0.000 1.036 234 V CB -1.099 30.773 31.823 0.082 0.000 0.654 234 V HN 0.771 nan 8.190 nan 0.000 0.451 235 N N 0.284 119.019 118.700 0.059 0.000 2.069 235 N HA -0.155 4.586 4.740 0.000 0.000 0.191 235 N C 1.668 177.203 175.510 0.043 0.000 1.031 235 N CA 1.654 54.740 53.050 0.059 0.000 0.852 235 N CB -0.295 38.223 38.487 0.052 0.000 1.018 235 N HN 0.446 nan 8.380 nan 0.000 0.423 236 L N -0.434 120.809 121.223 0.033 0.000 2.141 236 L HA -0.047 4.294 4.340 0.000 0.000 0.209 236 L C 2.403 179.271 176.870 -0.004 0.000 1.094 236 L CA 1.061 55.913 54.840 0.019 0.000 0.763 236 L CB -0.579 41.494 42.059 0.023 0.000 0.908 236 L HN 0.252 nan 8.230 nan 0.000 0.437 237 A N -0.283 122.535 122.820 -0.004 0.000 1.930 237 A HA -0.114 4.206 4.320 0.000 0.000 0.217 237 A C 2.339 179.875 177.584 -0.080 0.000 1.175 237 A CA 1.449 53.448 52.037 -0.064 0.000 0.627 237 A CB -0.676 18.308 19.000 -0.026 0.000 0.815 237 A HN 0.172 nan 8.150 nan 0.000 0.443 238 V N 0.238 120.148 119.914 -0.006 0.000 2.295 238 V HA -0.260 3.860 4.120 0.000 0.000 0.246 238 V C 2.568 178.677 176.094 0.025 0.000 1.049 238 V CA 1.963 64.283 62.300 0.034 0.000 1.024 238 V CB -0.775 31.117 31.823 0.115 0.000 0.648 238 V HN 0.570 nan 8.190 nan 0.000 0.447 239 L N -0.180 121.054 121.223 0.018 0.000 2.046 239 L HA -0.228 4.112 4.340 0.000 0.000 0.208 239 L C 2.574 179.434 176.870 -0.016 0.000 1.077 239 L CA 2.067 56.914 54.840 0.011 0.000 0.747 239 L CB -0.604 41.463 42.059 0.012 0.000 0.896 239 L HN 0.333 nan 8.230 nan 0.000 0.432 240 K N 0.761 121.129 120.400 -0.053 0.000 2.026 240 K HA -0.168 4.152 4.320 0.000 0.000 0.208 240 K C 2.093 178.631 176.600 -0.104 0.000 1.048 240 K CA 1.337 57.572 56.287 -0.087 0.000 0.929 240 K CB -0.147 32.265 32.500 -0.145 0.000 0.713 240 K HN 0.168 nan 8.250 nan 0.000 0.439 241 L N 0.524 121.665 121.223 -0.136 0.000 2.083 241 L HA -0.170 4.170 4.340 0.000 0.000 0.209 241 L C 2.667 179.526 176.870 -0.019 0.000 1.083 241 L CA 1.364 56.143 54.840 -0.102 0.000 0.752 241 L CB -0.606 41.390 42.059 -0.104 0.000 0.899 241 L HN 0.351 nan 8.230 nan 0.000 0.433 242 S N 0.047 115.752 115.700 0.009 0.000 2.348 242 S HA -0.224 4.246 4.470 0.000 0.000 0.221 242 S C 1.838 176.451 174.600 0.022 0.000 1.033 242 S CA 1.639 59.862 58.200 0.039 0.000 1.010 242 S CB -0.100 63.129 63.200 0.049 0.000 0.891 242 S HN 0.454 nan 8.310 nan 0.000 0.442 243 E N 0.355 120.559 120.200 0.006 0.000 2.150 243 E HA -0.128 4.222 4.350 0.000 0.000 0.193 243 E C 2.345 178.949 176.600 0.006 0.000 0.985 243 E CA 0.996 57.399 56.400 0.005 0.000 0.814 243 E CB -0.143 29.558 29.700 0.001 0.000 0.752 243 E HN 0.658 nan 8.360 nan 0.000 0.466 244 Q N -0.658 119.142 119.800 -0.000 0.000 2.364 244 Q HA -0.075 4.265 4.340 0.000 0.000 0.209 244 Q C 1.312 177.323 176.000 0.018 0.000 0.977 244 Q CA 0.801 56.609 55.803 0.007 0.000 0.885 244 Q CB 0.206 28.944 28.738 -0.000 0.000 0.941 244 Q HN 0.455 nan 8.270 nan 0.000 0.464 245 G N 0.574 109.388 108.800 0.023 0.000 2.176 245 G HA2 -0.305 3.655 3.960 0.000 0.000 0.253 245 G HA3 -0.305 3.655 3.960 0.000 0.000 0.253 245 G C 0.573 175.501 174.900 0.046 0.000 0.979 245 G CA 0.366 45.487 45.100 0.036 0.000 0.641 245 G HN 0.351 nan 8.290 nan 0.000 0.530 246 L N 0.564 121.808 121.223 0.035 0.000 2.079 246 L HA 0.158 4.498 4.340 0.000 0.000 0.210 246 L C 2.731 179.636 176.870 0.057 0.000 1.081 246 L CA 2.532 57.392 54.840 0.034 0.000 0.752 246 L CB -0.278 41.785 42.059 0.007 0.000 0.896 246 L HN 0.416 nan 8.230 nan 0.000 0.433 247 L N -0.804 120.468 121.223 0.083 0.000 2.083 247 L HA -0.193 4.147 4.340 0.000 0.000 0.209 247 L C 2.235 179.235 176.870 0.216 0.000 1.083 247 L CA 1.211 56.152 54.840 0.169 0.000 0.752 247 L CB -0.940 41.249 42.059 0.217 0.000 0.899 247 L HN 0.303 nan 8.230 nan 0.000 0.433 248 D N 0.231 120.718 120.400 0.146 0.000 2.117 248 D HA -0.196 4.444 4.640 0.000 0.000 0.197 248 D C 2.083 178.475 176.300 0.154 0.000 0.987 248 D CA 1.142 55.223 54.000 0.135 0.000 0.829 248 D CB -0.037 40.815 40.800 0.087 0.000 0.961 248 D HN 0.249 nan 8.370 nan 0.000 0.460 249 K N 0.371 120.845 120.400 0.123 0.000 2.009 249 K HA -0.173 4.147 4.320 0.000 0.000 0.210 249 K C 2.095 178.789 176.600 0.156 0.000 1.049 249 K CA 0.873 57.227 56.287 0.111 0.000 0.929 249 K CB -0.107 32.435 32.500 0.071 0.000 0.714 249 K HN -0.058 nan 8.250 nan 0.000 0.440 250 L N 1.590 122.923 121.223 0.184 0.000 2.042 250 L HA -0.168 4.172 4.340 0.000 0.000 0.210 250 L C 2.412 179.638 176.870 0.593 0.000 1.076 250 L CA 1.724 56.738 54.840 0.291 0.000 0.749 250 L CB -0.797 41.266 42.059 0.007 0.000 0.893 250 L HN 0.172 nan 8.230 nan 0.000 0.432 251 K N 0.126 120.867 120.400 0.569 0.000 2.032 251 K HA -0.176 4.144 4.320 0.000 0.000 0.209 251 K C 1.847 178.723 176.600 0.461 0.000 1.048 251 K CA 1.924 58.497 56.287 0.477 0.000 0.927 251 K CB -0.300 32.292 32.500 0.155 0.000 0.712 251 K HN 0.425 nan 8.250 nan 0.000 0.441 252 N N -0.143 118.759 118.700 0.336 0.000 2.120 252 N HA -0.165 4.576 4.740 0.000 0.000 0.188 252 N C 1.603 177.251 175.510 0.230 0.000 1.024 252 N CA 1.217 54.456 53.050 0.316 0.000 0.852 252 N CB -0.114 38.501 38.487 0.214 0.000 1.003 252 N HN 0.207 nan 8.380 nan 0.000 0.424 253 K N 0.167 120.643 120.400 0.127 0.000 2.063 253 K HA -0.156 4.164 4.320 0.000 0.000 0.208 253 K C 1.105 177.553 176.600 -0.254 0.000 1.048 253 K CA 1.362 57.563 56.287 -0.144 0.000 0.928 253 K CB -0.058 32.251 32.500 -0.318 0.000 0.713 253 K HN 0.309 nan 8.250 nan 0.000 0.442 254 W N -1.168 120.288 121.300 0.259 0.000 2.872 254 W HA 0.117 4.777 4.660 0.000 0.000 0.266 254 W C 1.903 178.411 176.519 -0.019 0.000 1.276 254 W CA -0.668 56.740 57.345 0.104 0.000 1.471 254 W CB 0.111 29.600 29.460 0.048 0.000 1.071 254 W HN 0.136 nan 8.180 nan 0.000 0.619 255 W N -1.776 119.566 121.300 0.071 0.000 2.726 255 W HA -0.027 4.633 4.660 0.000 0.000 0.285 255 W C 1.519 177.818 176.519 -0.366 0.000 1.110 255 W CA 0.881 58.079 57.345 -0.245 0.000 1.579 255 W CB -0.884 28.120 29.460 -0.759 0.000 1.118 255 W HN -0.144 nan 8.180 nan 0.000 0.556 256 Y N 0.308 120.820 120.300 0.352 0.000 2.503 256 Y HA 0.005 4.555 4.550 0.000 0.000 0.277 256 Y C 1.863 177.826 175.900 0.104 0.000 1.102 256 Y CA 0.391 58.607 58.100 0.193 0.000 1.261 256 Y CB -0.874 37.685 38.460 0.165 0.000 1.096 256 Y HN -0.186 nan 8.280 nan 0.000 0.546 257 D N 0.326 120.833 120.400 0.179 0.000 2.269 257 D HA -0.079 4.561 4.640 0.000 0.000 0.208 257 D C 1.189 177.505 176.300 0.027 0.000 0.963 257 D CA 1.146 55.187 54.000 0.069 0.000 0.864 257 D CB -0.027 40.769 40.800 -0.007 0.000 0.936 257 D HN 0.244 nan 8.370 nan 0.000 0.505 258 K N 0.212 120.633 120.400 0.035 0.000 2.437 258 K HA 0.226 4.546 4.320 0.000 0.000 0.205 258 K C 0.613 177.210 176.600 -0.005 0.000 1.026 258 K CA -0.304 55.995 56.287 0.020 0.000 1.153 258 K CB 1.028 33.570 32.500 0.071 0.000 0.863 258 K HN -0.042 nan 8.250 nan 0.000 0.502 259 G N 0.688 109.503 108.800 0.026 0.000 2.442 259 G HA2 0.006 3.967 3.960 0.000 0.000 0.249 259 G HA3 0.006 3.967 3.960 0.000 0.000 0.249 259 G C 0.072 174.973 174.900 0.002 0.000 1.263 259 G CA -0.216 44.891 45.100 0.012 0.000 0.846 259 G HN 0.280 nan 8.290 nan 0.000 0.555 260 E N 0.396 120.582 120.200 -0.024 0.000 2.514 260 E HA 0.085 4.435 4.350 0.000 0.000 0.215 260 E C 0.570 177.169 176.600 -0.003 0.000 0.946 260 E CA -0.263 56.128 56.400 -0.015 0.000 1.038 260 E CB 0.643 30.324 29.700 -0.032 0.000 1.069 260 E HN 0.441 nan 8.360 nan 0.000 0.503 261 c N 0.000 118.601 118.600 0.002 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.335 56.329 0.011 0.000 1.963 261 c CB 0.000 42.517 42.510 0.012 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568