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 3h03_1_A DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.709 174.700 0.015 0.000 1.109 5 T CA 0.000 62.127 62.100 0.046 0.000 1.349 5 T CB 0.000 68.887 68.868 0.032 0.000 0.612 6 V N 3.465 123.387 119.914 0.013 0.000 2.508 6 V HA 0.249 4.370 4.120 0.003 0.000 0.281 6 V C 0.548 176.641 176.094 -0.002 0.000 1.041 6 V CA -0.392 61.844 62.300 -0.106 0.000 1.016 6 V CB 1.217 32.774 31.823 -0.444 0.000 0.984 6 V HN 0.723 nan 8.190 nan 0.000 0.478 7 V N 6.704 126.596 119.914 -0.037 0.000 2.385 7 V HA 0.233 4.355 4.120 0.003 0.000 0.269 7 V C 0.146 176.231 176.094 -0.015 0.000 1.043 7 V CA -0.274 62.025 62.300 -0.002 0.000 0.906 7 V CB 1.351 33.164 31.823 -0.017 0.000 0.995 7 V HN 0.615 nan 8.190 nan 0.000 0.467 8 V N 4.378 124.314 119.914 0.036 0.000 2.427 8 V HA 0.406 4.528 4.120 0.003 0.000 0.286 8 V C 0.420 176.501 176.094 -0.022 0.000 1.034 8 V CA -0.213 62.092 62.300 0.009 0.000 0.893 8 V CB 1.823 33.685 31.823 0.065 0.000 0.982 8 V HN 0.891 nan 8.190 nan 0.000 0.452 9 T N 3.549 118.069 114.554 -0.056 0.000 2.824 9 T HA 0.633 4.985 4.350 0.003 0.000 0.280 9 T C -0.293 174.347 174.700 -0.100 0.000 0.995 9 T CA -0.010 62.044 62.100 -0.077 0.000 1.009 9 T CB 1.416 70.240 68.868 -0.073 0.000 0.955 9 T HN 0.935 nan 8.240 nan 0.000 0.452 10 T N 3.460 117.931 114.554 -0.139 0.000 2.654 10 T HA 0.742 5.094 4.350 0.003 0.000 0.289 10 T C -1.648 172.926 174.700 -0.210 0.000 1.062 10 T CA -0.659 61.343 62.100 -0.164 0.000 1.041 10 T CB 1.172 69.935 68.868 -0.175 0.000 1.417 10 T HN 0.675 nan 8.240 nan 0.000 0.510 11 I N 1.150 121.583 120.570 -0.228 0.000 2.802 11 I HA 0.509 4.681 4.170 0.003 0.000 0.298 11 I C -1.189 174.819 176.117 -0.182 0.000 1.176 11 I CA -1.233 59.912 61.300 -0.260 0.000 1.025 11 I CB 1.810 39.530 38.000 -0.466 0.000 1.243 11 I HN 0.571 nan 8.210 nan 0.000 0.424 12 L N 5.960 127.098 121.223 -0.142 0.000 2.536 12 L HA 0.280 4.621 4.340 0.003 0.000 0.282 12 L C -0.625 176.228 176.870 -0.029 0.000 1.147 12 L CA 0.394 55.189 54.840 -0.075 0.000 0.936 12 L CB -0.224 41.807 42.059 -0.047 0.000 1.279 12 L HN 0.479 nan 8.230 nan 0.000 0.461 13 E N 2.113 122.321 120.200 0.013 0.000 2.294 13 E HA 0.267 4.619 4.350 0.003 0.000 0.272 13 E C -1.089 175.560 176.600 0.082 0.000 0.896 13 E CA -0.358 56.099 56.400 0.094 0.000 0.802 13 E CB 1.447 31.250 29.700 0.171 0.000 1.267 13 E HN 0.351 nan 8.360 nan 0.000 0.406 14 S N 5.666 121.345 115.700 -0.034 0.000 2.564 14 S HA 0.263 4.735 4.470 0.003 0.000 0.278 14 S C -1.835 172.311 174.600 -0.756 0.000 1.333 14 S CA -0.835 57.202 58.200 -0.271 0.000 1.048 14 S CB 0.971 64.110 63.200 -0.102 0.000 0.900 14 S HN 0.530 nan 8.310 nan 0.000 0.505 15 P HA 0.172 nan 4.420 nan 0.000 0.259 15 P C -0.047 176.777 177.300 -0.793 0.000 1.530 15 P CA -0.005 62.519 63.100 -0.961 0.000 1.022 15 P CB -0.022 31.021 31.700 -1.094 0.000 1.514 16 Y N 0.233 120.313 120.300 -0.366 0.000 2.133 16 Y HA -0.015 4.537 4.550 0.004 0.000 0.287 16 Y C 1.448 177.198 175.900 -0.250 0.000 1.134 16 Y CA 1.044 59.022 58.100 -0.204 0.000 1.133 16 Y CB -0.418 37.988 38.460 -0.090 0.000 0.987 16 Y HN -0.251 nan 8.280 nan 0.000 0.502 17 V N 1.270 121.150 119.914 -0.056 0.000 2.612 17 V HA 0.365 4.487 4.120 0.003 0.000 0.301 17 V C -0.649 175.407 176.094 -0.063 0.000 1.059 17 V CA -0.911 61.332 62.300 -0.096 0.000 0.886 17 V CB 1.646 33.399 31.823 -0.117 0.000 1.007 17 V HN 0.101 nan 8.190 nan 0.000 0.426 18 M N 4.582 124.165 119.600 -0.028 0.000 2.593 18 M HA 0.662 5.144 4.480 0.003 0.000 0.290 18 M C -0.966 175.395 176.300 0.102 0.000 1.244 18 M CA -0.808 54.507 55.300 0.024 0.000 0.857 18 M CB 2.454 35.059 32.600 0.008 0.000 1.738 18 M HN 0.327 nan 8.290 nan 0.000 0.461 19 M N 1.745 121.380 119.600 0.058 0.000 2.217 19 M HA 0.325 4.807 4.480 0.003 0.000 0.354 19 M C -0.225 176.111 176.300 0.059 0.000 1.225 19 M CA 0.096 55.388 55.300 -0.014 0.000 1.137 19 M CB 0.078 32.517 32.600 -0.269 0.000 1.576 19 M HN 0.536 nan 8.290 nan 0.000 0.461 20 K N 1.923 122.376 120.400 0.089 0.000 2.355 20 K HA 0.024 4.346 4.320 0.003 0.000 0.270 20 K C 0.938 177.645 176.600 0.178 0.000 1.003 20 K CA -0.059 56.304 56.287 0.127 0.000 0.957 20 K CB 0.852 33.413 32.500 0.100 0.000 0.939 20 K HN 0.451 nan 8.250 nan 0.000 0.482 21 K N 1.159 121.639 120.400 0.134 0.000 2.103 21 K HA -0.179 4.143 4.320 0.003 0.000 0.207 21 K C 1.063 177.708 176.600 0.076 0.000 1.048 21 K CA 1.561 57.921 56.287 0.122 0.000 0.930 21 K CB -0.146 32.399 32.500 0.075 0.000 0.716 21 K HN 0.541 nan 8.250 nan 0.000 0.444 22 N N 1.189 119.912 118.700 0.039 0.000 2.327 22 N HA -0.037 4.704 4.740 0.003 0.000 0.231 22 N C 0.850 176.312 175.510 -0.081 0.000 1.130 22 N CA 0.082 53.108 53.050 -0.042 0.000 0.845 22 N CB -0.427 38.048 38.487 -0.020 0.000 1.073 22 N HN 0.499 nan 8.380 nan 0.000 0.496 23 H N 1.022 120.071 119.070 -0.035 0.000 2.426 23 H HA -0.133 4.425 4.556 0.003 0.000 0.298 23 H C 1.622 176.908 175.328 -0.070 0.000 1.107 23 H CA 1.839 57.843 56.048 -0.074 0.000 1.298 23 H CB -0.059 29.645 29.762 -0.097 0.000 1.377 23 H HN 0.310 nan 8.280 nan 0.000 0.519 24 E N 1.021 120.812 120.200 -0.682 0.000 2.333 24 E HA -0.146 4.206 4.350 0.003 0.000 0.198 24 E C 1.245 177.742 176.600 -0.172 0.000 1.007 24 E CA 0.919 57.082 56.400 -0.395 0.000 0.845 24 E CB -0.251 29.207 29.700 -0.403 0.000 0.766 24 E HN 0.569 nan 8.360 nan 0.000 0.507 25 M N 0.501 120.017 119.600 -0.140 0.000 2.441 25 M HA 0.329 4.811 4.480 0.003 0.000 0.244 25 M C 0.940 177.207 176.300 -0.056 0.000 1.122 25 M CA 0.084 55.337 55.300 -0.080 0.000 1.041 25 M CB -0.265 32.297 32.600 -0.065 0.000 1.438 25 M HN -0.013 nan 8.290 nan 0.000 0.484 26 L N 0.557 121.746 121.223 -0.057 0.000 2.347 26 L HA 0.542 4.883 4.340 0.003 0.000 0.268 26 L C 0.228 177.069 176.870 -0.049 0.000 1.019 26 L CA -0.766 54.047 54.840 -0.045 0.000 0.806 26 L CB 1.276 43.309 42.059 -0.043 0.000 1.339 26 L HN 0.154 nan 8.230 nan 0.000 0.463 27 E N -0.979 119.189 120.200 -0.053 0.000 2.430 27 E HA 0.605 4.957 4.350 0.003 0.000 0.279 27 E C -0.194 176.372 176.600 -0.056 0.000 1.003 27 E CA -0.516 55.853 56.400 -0.051 0.000 0.801 27 E CB 1.817 31.498 29.700 -0.032 0.000 1.313 27 E HN 0.738 nan 8.360 nan 0.000 0.459 28 G N 2.061 110.836 108.800 -0.041 0.000 2.564 28 G HA2 -0.373 3.589 3.960 0.003 0.000 0.273 28 G HA3 -0.373 3.589 3.960 0.003 0.000 0.273 28 G C 0.412 175.311 174.900 -0.002 0.000 1.242 28 G CA 0.450 45.541 45.100 -0.016 0.000 0.951 28 G HN 0.627 nan 8.290 nan 0.000 0.564 29 N N 0.942 119.658 118.700 0.026 0.000 2.289 29 N HA -0.042 4.700 4.740 0.003 0.000 0.184 29 N C 1.924 177.484 175.510 0.083 0.000 1.016 29 N CA 1.695 54.814 53.050 0.114 0.000 0.872 29 N CB -0.306 38.190 38.487 0.014 0.000 0.973 29 N HN 0.642 nan 8.380 nan 0.000 0.433 30 E N 0.377 120.575 120.200 -0.004 0.000 2.472 30 E HA -0.013 4.339 4.350 0.003 0.000 0.200 30 E C 1.628 178.185 176.600 -0.072 0.000 1.046 30 E CA 0.315 56.708 56.400 -0.011 0.000 0.871 30 E CB -0.025 29.666 29.700 -0.014 0.000 0.806 30 E HN 0.334 nan 8.360 nan 0.000 0.533 31 R N -0.565 119.792 120.500 -0.238 0.000 2.189 31 R HA -0.012 4.329 4.340 0.003 0.000 0.218 31 R C -0.006 176.039 176.300 -0.424 0.000 1.074 31 R CA 0.638 56.503 56.100 -0.392 0.000 0.991 31 R CB 0.066 29.953 30.300 -0.688 0.000 0.883 31 R HN 0.180 nan 8.270 nan 0.000 0.457 32 Y N 0.467 120.790 120.300 0.037 0.000 2.453 32 Y HA 0.318 4.870 4.550 0.004 0.000 0.326 32 Y C 0.231 176.150 175.900 0.030 0.000 1.186 32 Y CA -1.367 56.742 58.100 0.016 0.000 1.200 32 Y CB 1.059 39.519 38.460 -0.001 0.000 1.247 32 Y HN 0.004 nan 8.280 nan 0.000 0.482 33 E N -0.151 120.152 120.200 0.170 0.000 2.407 33 E HA 0.756 5.108 4.350 0.003 0.000 0.279 33 E C -0.799 175.680 176.600 -0.203 0.000 1.012 33 E CA -1.035 55.419 56.400 0.090 0.000 0.800 33 E CB 2.335 32.169 29.700 0.225 0.000 1.276 33 E HN 0.952 nan 8.360 nan 0.000 0.452 34 G N 0.222 108.628 108.800 -0.658 0.000 2.361 34 G HA2 -0.124 3.838 3.960 0.003 0.000 0.331 34 G HA3 -0.124 3.838 3.960 0.003 0.000 0.331 34 G C -0.534 173.538 174.900 -1.380 0.000 1.324 34 G CA -0.301 43.850 45.100 -1.581 0.000 0.984 34 G HN 0.635 nan 8.290 nan 0.000 0.586 35 Y N -0.013 119.379 120.300 -1.513 0.000 2.081 35 Y HA -0.180 4.371 4.550 0.003 0.000 0.280 35 Y C 3.023 178.781 175.900 -0.237 0.000 1.163 35 Y CA 3.210 60.919 58.100 -0.651 0.000 1.135 35 Y CB -0.490 37.859 38.460 -0.184 0.000 0.970 35 Y HN 0.564 nan 8.280 nan 0.000 0.498 36 C N -1.018 118.341 119.300 0.097 0.000 2.448 36 C HA -0.061 4.400 4.460 0.003 0.000 0.280 36 C C 2.761 177.692 174.990 -0.097 0.000 1.398 36 C CA 0.784 59.821 59.018 0.032 0.000 1.774 36 C CB -1.172 26.627 27.740 0.097 0.000 1.888 36 C HN 0.505 nan 8.230 nan 0.000 0.519 37 V N 1.074 120.920 119.914 -0.113 0.000 2.453 37 V HA -0.150 3.972 4.120 0.003 0.000 0.247 37 V C 2.038 178.115 176.094 -0.027 0.000 1.048 37 V CA 2.065 64.343 62.300 -0.037 0.000 1.049 37 V CB -0.575 31.251 31.823 0.005 0.000 0.672 37 V HN 0.431 nan 8.190 nan 0.000 0.457 38 D N -0.083 120.278 120.400 -0.064 0.000 2.144 38 D HA -0.110 4.532 4.640 0.003 0.000 0.200 38 D C 1.893 178.122 176.300 -0.119 0.000 0.978 38 D CA 0.890 54.876 54.000 -0.022 0.000 0.833 38 D CB -0.217 40.626 40.800 0.071 0.000 0.961 38 D HN 0.327 nan 8.370 nan 0.000 0.470 39 L N 0.766 121.847 121.223 -0.236 0.000 2.093 39 L HA 0.007 4.348 4.340 0.003 0.000 0.208 39 L C 2.043 178.786 176.870 -0.211 0.000 1.085 39 L CA 1.464 56.143 54.840 -0.268 0.000 0.755 39 L CB -0.715 41.112 42.059 -0.386 0.000 0.904 39 L HN -0.034 nan 8.230 nan 0.000 0.435 40 A N -0.392 122.305 122.820 -0.207 0.000 1.902 40 A HA -0.125 4.197 4.320 0.003 0.000 0.217 40 A C 2.465 179.814 177.584 -0.390 0.000 1.181 40 A CA 1.830 53.688 52.037 -0.299 0.000 0.623 40 A CB -1.162 17.671 19.000 -0.279 0.000 0.818 40 A HN 0.563 nan 8.150 nan 0.000 0.443 41 A N -0.534 122.174 122.820 -0.186 0.000 1.902 41 A HA -0.163 4.159 4.320 0.003 0.000 0.217 41 A C 1.997 179.492 177.584 -0.148 0.000 1.181 41 A CA 1.702 53.688 52.037 -0.085 0.000 0.623 41 A CB -0.447 18.576 19.000 0.039 0.000 0.818 41 A HN 0.478 nan 8.150 nan 0.000 0.443 42 E N -0.087 120.043 120.200 -0.116 0.000 2.051 42 E HA -0.157 4.195 4.350 0.003 0.000 0.192 42 E C 2.105 178.672 176.600 -0.054 0.000 0.991 42 E CA 1.071 57.436 56.400 -0.058 0.000 0.799 42 E CB -0.365 29.336 29.700 0.002 0.000 0.748 42 E HN 0.549 nan 8.360 nan 0.000 0.449 43 I N 1.155 121.654 120.570 -0.119 0.000 2.163 43 I HA -0.234 3.937 4.170 0.003 0.000 0.243 43 I C 2.509 178.425 176.117 -0.335 0.000 1.085 43 I CA 1.186 62.417 61.300 -0.116 0.000 1.347 43 I CB -1.585 36.364 38.000 -0.085 0.000 1.044 43 I HN -0.044 nan 8.210 nan 0.000 0.408 44 A N 0.787 123.233 122.820 -0.623 0.000 1.908 44 A HA -0.285 4.037 4.320 0.003 0.000 0.218 44 A C 2.358 179.513 177.584 -0.715 0.000 1.181 44 A CA 2.302 53.614 52.037 -1.210 0.000 0.627 44 A CB -0.559 17.917 19.000 -0.874 0.000 0.818 44 A HN 0.336 nan 8.150 nan 0.000 0.445 45 K N -0.572 119.577 120.400 -0.418 0.000 2.026 45 K HA -0.166 4.155 4.320 0.003 0.000 0.208 45 K C 1.861 178.237 176.600 -0.373 0.000 1.048 45 K CA 1.909 57.979 56.287 -0.362 0.000 0.929 45 K CB -0.429 31.838 32.500 -0.388 0.000 0.713 45 K HN 0.641 nan 8.250 nan 0.000 0.439 46 H N -1.332 117.640 119.070 -0.163 0.000 2.502 46 H HA 0.048 4.606 4.556 0.003 0.000 0.283 46 H C 1.545 176.823 175.328 -0.084 0.000 1.015 46 H CA 1.215 57.204 56.048 -0.098 0.000 1.298 46 H CB 0.028 29.748 29.762 -0.069 0.000 1.411 46 H HN 0.264 nan 8.280 nan 0.000 0.556 47 C N -0.325 118.942 119.300 -0.055 0.000 2.780 47 C HA 0.292 4.754 4.460 0.003 0.000 0.267 47 C C 1.550 176.557 174.990 0.029 0.000 1.266 47 C CA 0.504 59.542 59.018 0.033 0.000 1.709 47 C CB -0.428 27.417 27.740 0.175 0.000 1.975 47 C HN 0.762 nan 8.230 nan 0.000 0.582 48 G N 1.925 110.650 108.800 -0.125 0.000 2.324 48 G HA2 -0.209 3.752 3.960 0.003 0.000 0.292 48 G HA3 -0.209 3.752 3.960 0.003 0.000 0.292 48 G C -0.401 174.536 174.900 0.062 0.000 1.079 48 G CA 0.513 45.582 45.100 -0.052 0.000 1.026 48 G HN 0.786 nan 8.290 nan 0.000 0.506 49 F N -1.980 117.996 119.950 0.043 0.000 2.626 49 F HA 0.872 5.401 4.527 0.004 0.000 0.311 49 F C -0.273 175.606 175.800 0.132 0.000 1.088 49 F CA -2.512 55.528 58.000 0.065 0.000 0.949 49 F CB 1.132 40.163 39.000 0.053 0.000 1.322 49 F HN 0.045 nan 8.300 nan 0.000 0.461 50 K N 1.465 122.129 120.400 0.439 0.000 2.118 50 K HA 0.553 4.875 4.320 0.003 0.000 0.267 50 K C -1.551 175.347 176.600 0.496 0.000 0.991 50 K CA -0.702 55.780 56.287 0.326 0.000 0.916 50 K CB 1.503 34.083 32.500 0.132 0.000 1.041 50 K HN 0.783 nan 8.250 nan 0.000 0.455 51 Y N -1.413 119.017 120.300 0.216 0.000 2.655 51 Y HA 0.542 5.094 4.550 0.003 0.000 0.336 51 Y C -1.347 174.614 175.900 0.102 0.000 1.154 51 Y CA -1.467 56.744 58.100 0.185 0.000 1.055 51 Y CB 1.372 40.013 38.460 0.302 0.000 1.295 51 Y HN 0.382 nan 8.280 nan 0.000 0.465 52 K N 2.668 123.148 120.400 0.134 0.000 2.507 52 K HA 0.540 4.862 4.320 0.003 0.000 0.252 52 K C -1.895 174.795 176.600 0.150 0.000 0.943 52 K CA -0.563 55.754 56.287 0.050 0.000 0.808 52 K CB 1.229 33.748 32.500 0.031 0.000 1.142 52 K HN 0.901 nan 8.250 nan 0.000 0.426 53 L N 3.900 125.222 121.223 0.165 0.000 2.331 53 L HA 0.321 4.663 4.340 0.003 0.000 0.278 53 L C 0.260 177.155 176.870 0.041 0.000 1.106 53 L CA -0.216 54.694 54.840 0.117 0.000 0.824 53 L CB 1.206 43.332 42.059 0.113 0.000 1.142 53 L HN 0.781 nan 8.230 nan 0.000 0.443 54 T N 0.493 115.022 114.554 -0.040 0.000 2.900 54 T HA 0.580 4.932 4.350 0.003 0.000 0.295 54 T C -0.467 174.157 174.700 -0.128 0.000 1.044 54 T CA -0.872 61.202 62.100 -0.044 0.000 0.995 54 T CB 1.918 70.779 68.868 -0.011 0.000 1.072 54 T HN 0.137 nan 8.240 nan 0.000 0.473 55 I N 2.938 123.437 120.570 -0.117 0.000 2.342 55 I HA 0.246 4.417 4.170 0.003 0.000 0.291 55 I C 1.106 177.168 176.117 -0.092 0.000 1.010 55 I CA -1.184 60.031 61.300 -0.142 0.000 1.308 55 I CB 1.073 39.006 38.000 -0.112 0.000 1.400 55 I HN 0.710 nan 8.210 nan 0.000 0.488 56 V N 7.692 127.539 119.914 -0.111 0.000 2.726 56 V HA -0.055 4.066 4.120 0.003 0.000 0.304 56 V C 1.698 177.757 176.094 -0.057 0.000 1.115 56 V CA 1.146 63.395 62.300 -0.084 0.000 1.264 56 V CB 0.917 32.671 31.823 -0.116 0.000 0.867 56 V HN 1.051 nan 8.190 nan 0.000 0.498 57 G N 4.935 113.717 108.800 -0.030 0.000 2.469 57 G HA2 -0.265 3.697 3.960 0.003 0.000 0.219 57 G HA3 -0.265 3.697 3.960 0.003 0.000 0.219 57 G C 0.853 175.745 174.900 -0.013 0.000 1.150 57 G CA 1.010 46.102 45.100 -0.014 0.000 0.763 57 G HN 1.050 nan 8.290 nan 0.000 0.561 58 D N -1.036 119.357 120.400 -0.012 0.000 2.349 58 D HA 0.246 4.887 4.640 0.003 0.000 0.214 58 D C 1.586 177.873 176.300 -0.022 0.000 1.063 58 D CA 0.355 54.351 54.000 -0.007 0.000 0.847 58 D CB -0.621 40.186 40.800 0.012 0.000 0.933 58 D HN 0.512 nan 8.370 nan 0.000 0.513 59 G N 0.489 109.257 108.800 -0.054 0.000 2.249 59 G HA2 -0.325 3.637 3.960 0.003 0.000 0.273 59 G HA3 -0.325 3.637 3.960 0.003 0.000 0.273 59 G C -0.046 174.788 174.900 -0.110 0.000 1.036 59 G CA 0.538 45.584 45.100 -0.088 0.000 0.824 59 G HN 0.501 nan 8.290 nan 0.000 0.504 60 K N -1.943 118.396 120.400 -0.102 0.000 2.350 60 K HA 0.619 4.941 4.320 0.003 0.000 0.241 60 K C 0.510 177.034 176.600 -0.127 0.000 0.994 60 K CA -1.128 55.124 56.287 -0.059 0.000 0.839 60 K CB 1.261 33.788 32.500 0.045 0.000 1.244 60 K HN -0.015 nan 8.250 nan 0.000 0.443 61 Y N 0.336 120.655 120.300 0.032 0.000 2.201 61 Y HA 0.129 4.680 4.550 0.002 0.000 0.292 61 Y C 1.095 177.041 175.900 0.077 0.000 1.119 61 Y CA 0.958 59.076 58.100 0.030 0.000 1.127 61 Y CB 0.609 39.080 38.460 0.018 0.000 1.019 61 Y HN 0.768 nan 8.280 nan 0.000 0.514 62 G N -0.580 108.397 108.800 0.295 0.000 1.837 62 G HA2 0.490 4.452 3.960 0.003 0.000 0.207 62 G HA3 0.490 4.452 3.960 0.003 0.000 0.207 62 G C -1.754 173.382 174.900 0.392 0.000 1.659 62 G CA -0.320 44.974 45.100 0.323 0.000 0.956 62 G HN 0.396 nan 8.290 nan 0.000 0.655 63 A N 2.536 125.552 122.820 0.326 0.000 2.539 63 A HA 0.937 5.259 4.320 0.003 0.000 0.296 63 A C -0.332 177.131 177.584 -0.201 0.000 1.073 63 A CA -0.868 51.234 52.037 0.109 0.000 0.700 63 A CB 1.882 20.912 19.000 0.050 0.000 1.296 63 A HN 0.849 nan 8.150 nan 0.000 0.405 64 R N 1.147 121.235 120.500 -0.686 0.000 2.294 64 R HA 0.319 4.661 4.340 0.003 0.000 0.319 64 R C -1.144 174.889 176.300 -0.444 0.000 0.984 64 R CA -0.471 55.051 56.100 -0.963 0.000 0.861 64 R CB 0.847 30.174 30.300 -1.622 0.000 1.104 64 R HN 0.850 nan 8.270 nan 0.000 0.451 65 D N 3.150 123.375 120.400 -0.293 0.000 2.417 65 D HA 0.031 4.673 4.640 0.003 0.000 0.250 65 D C 0.967 177.170 176.300 -0.161 0.000 1.166 65 D CA 0.364 54.264 54.000 -0.166 0.000 0.881 65 D CB 1.406 42.145 40.800 -0.102 0.000 1.164 65 D HN 0.591 nan 8.370 nan 0.000 0.467 66 A N 3.741 126.487 122.820 -0.122 0.000 2.070 66 A HA -0.177 4.144 4.320 0.003 0.000 0.220 66 A C 1.445 178.986 177.584 -0.072 0.000 1.159 66 A CA 1.720 53.699 52.037 -0.097 0.000 0.656 66 A CB -0.292 18.665 19.000 -0.072 0.000 0.800 66 A HN 0.712 nan 8.150 nan 0.000 0.453 67 D N -0.932 119.430 120.400 -0.063 0.000 2.232 67 D HA -0.033 4.608 4.640 0.003 0.000 0.220 67 D C 2.239 178.513 176.300 -0.043 0.000 0.982 67 D CA 1.846 55.819 54.000 -0.045 0.000 0.892 67 D CB -0.707 40.071 40.800 -0.037 0.000 1.040 67 D HN 0.479 nan 8.370 nan 0.000 0.463 68 T N -1.762 112.764 114.554 -0.048 0.000 3.023 68 T HA -0.011 4.341 4.350 0.003 0.000 0.266 68 T C 0.823 175.500 174.700 -0.038 0.000 1.093 68 T CA 0.467 62.544 62.100 -0.038 0.000 1.129 68 T CB -0.064 68.782 68.868 -0.037 0.000 0.899 68 T HN -0.069 nan 8.240 nan 0.000 0.491 69 K N 0.305 120.660 120.400 -0.075 0.000 3.391 69 K HA -0.105 4.217 4.320 0.003 0.000 0.307 69 K C -0.182 176.372 176.600 -0.077 0.000 1.304 69 K CA 0.439 56.668 56.287 -0.097 0.000 0.904 69 K CB -2.592 29.892 32.500 -0.026 0.000 1.293 69 K HN 0.570 nan 8.250 nan 0.000 0.470 70 I N 0.484 121.022 120.570 -0.053 0.000 2.396 70 I HA 0.194 4.366 4.170 0.003 0.000 0.292 70 I C 0.619 176.768 176.117 0.054 0.000 0.999 70 I CA -0.645 60.706 61.300 0.084 0.000 1.310 70 I CB 0.483 38.500 38.000 0.029 0.000 1.404 70 I HN -0.056 nan 8.210 nan 0.000 0.496 71 W N 5.625 127.104 121.300 0.298 0.000 2.315 71 W HA 0.240 4.903 4.660 0.005 0.000 0.316 71 W C 0.376 177.025 176.519 0.216 0.000 1.211 71 W CA -0.140 57.321 57.345 0.194 0.000 1.201 71 W CB 0.636 30.140 29.460 0.073 0.000 1.184 71 W HN 0.511 nan 8.180 nan 0.000 0.544 72 N N 1.340 120.241 118.700 0.335 0.000 2.725 72 N HA 0.782 5.524 4.740 0.003 0.000 0.312 72 N C 0.645 176.280 175.510 0.208 0.000 1.295 72 N CA 0.023 53.207 53.050 0.225 0.000 0.914 72 N CB -0.091 38.472 38.487 0.126 0.000 1.177 72 N HN 0.682 nan 8.380 nan 0.000 0.601 73 G N -0.609 108.265 108.800 0.124 0.000 2.578 73 G HA2 -0.332 3.630 3.960 0.003 0.000 0.275 73 G HA3 -0.332 3.630 3.960 0.003 0.000 0.275 73 G C 0.695 175.625 174.900 0.050 0.000 1.271 73 G CA 0.673 45.815 45.100 0.070 0.000 0.941 73 G HN 0.669 nan 8.290 nan 0.000 0.564 74 M N -0.680 118.922 119.600 0.004 0.000 2.117 74 M HA -0.102 4.380 4.480 0.003 0.000 0.262 74 M C 2.825 179.101 176.300 -0.041 0.000 1.065 74 M CA 2.048 57.330 55.300 -0.030 0.000 1.114 74 M CB -0.583 31.984 32.600 -0.056 0.000 1.361 74 M HN 0.371 nan 8.290 nan 0.000 0.408 75 V N 0.374 120.280 119.914 -0.013 0.000 2.332 75 V HA -0.216 3.905 4.120 0.003 0.000 0.248 75 V C 2.589 178.584 176.094 -0.164 0.000 1.055 75 V CA 2.183 64.400 62.300 -0.140 0.000 1.038 75 V CB -1.743 30.004 31.823 -0.126 0.000 0.651 75 V HN 0.637 nan 8.190 nan 0.000 0.450 76 G N -0.383 108.442 108.800 0.040 0.000 2.421 76 G HA2 -0.233 3.729 3.960 0.003 0.000 0.216 76 G HA3 -0.233 3.729 3.960 0.003 0.000 0.216 76 G C 1.442 176.377 174.900 0.058 0.000 1.171 76 G CA 0.857 46.031 45.100 0.123 0.000 0.775 76 G HN 0.576 nan 8.290 nan 0.000 0.543 77 E N 0.133 120.360 120.200 0.045 0.000 2.118 77 E HA -0.077 4.275 4.350 0.003 0.000 0.195 77 E C 2.586 179.153 176.600 -0.054 0.000 0.992 77 E CA 0.571 56.986 56.400 0.025 0.000 0.804 77 E CB -0.182 29.517 29.700 -0.003 0.000 0.741 77 E HN 0.416 nan 8.360 nan 0.000 0.458 78 L N 0.447 121.589 121.223 -0.135 0.000 2.023 78 L HA -0.154 4.188 4.340 0.003 0.000 0.205 78 L C 2.568 179.289 176.870 -0.248 0.000 1.073 78 L CA 0.711 55.437 54.840 -0.190 0.000 0.745 78 L CB -0.482 41.431 42.059 -0.244 0.000 0.900 78 L HN 0.016 nan 8.230 nan 0.000 0.435 79 V N -0.939 118.738 119.914 -0.395 0.000 2.332 79 V HA -0.309 3.813 4.120 0.003 0.000 0.248 79 V C 1.782 177.573 176.094 -0.507 0.000 1.055 79 V CA 1.802 63.761 62.300 -0.569 0.000 1.038 79 V CB -0.698 30.568 31.823 -0.929 0.000 0.651 79 V HN 0.372 nan 8.190 nan 0.000 0.450 80 Y N 0.324 120.600 120.300 -0.039 0.000 2.470 80 Y HA 0.472 5.021 4.550 -0.001 0.000 0.284 80 Y C 1.768 177.652 175.900 -0.026 0.000 1.188 80 Y CA -0.144 57.946 58.100 -0.016 0.000 1.269 80 Y CB -0.430 38.036 38.460 0.010 0.000 1.094 80 Y HN 0.313 nan 8.280 nan 0.000 0.518 81 G N 0.374 109.186 108.800 0.021 0.000 2.176 81 G HA2 -0.295 3.667 3.960 0.003 0.000 0.252 81 G HA3 -0.295 3.667 3.960 0.003 0.000 0.252 81 G C 1.195 176.100 174.900 0.009 0.000 1.024 81 G CA 0.405 45.505 45.100 0.001 0.000 0.755 81 G HN 0.260 nan 8.290 nan 0.000 0.507 82 K N -0.635 119.775 120.400 0.016 0.000 2.356 82 K HA 0.553 4.875 4.320 0.003 0.000 0.195 82 K C 1.150 177.741 176.600 -0.015 0.000 1.037 82 K CA 1.151 57.445 56.287 0.012 0.000 1.014 82 K CB 0.615 33.135 32.500 0.033 0.000 0.815 82 K HN 1.109 nan 8.250 nan 0.000 0.507 83 A N 0.684 123.481 122.820 -0.038 0.000 2.515 83 A HA 0.468 4.790 4.320 0.003 0.000 0.296 83 A C -0.517 177.017 177.584 -0.083 0.000 1.094 83 A CA -0.615 51.388 52.037 -0.056 0.000 0.718 83 A CB 1.211 20.175 19.000 -0.059 0.000 1.307 83 A HN -0.074 nan 8.150 nan 0.000 0.408 84 D N -0.122 120.219 120.400 -0.098 0.000 2.355 84 D HA 0.216 4.857 4.640 0.003 0.000 0.206 84 D C 0.093 176.302 176.300 -0.152 0.000 1.010 84 D CA 1.106 55.027 54.000 -0.132 0.000 0.875 84 D CB 0.833 41.536 40.800 -0.161 0.000 0.966 84 D HN 0.480 nan 8.370 nan 0.000 0.512 85 I N -0.396 120.093 120.570 -0.134 0.000 2.828 85 I HA 0.437 4.609 4.170 0.003 0.000 0.295 85 I C -2.115 173.943 176.117 -0.097 0.000 1.459 85 I CA -0.820 60.405 61.300 -0.126 0.000 1.015 85 I CB 2.127 40.046 38.000 -0.135 0.000 1.345 85 I HN -0.203 nan 8.210 nan 0.000 0.449 86 A N 7.891 130.658 122.820 -0.089 0.000 2.311 86 A HA 0.785 5.106 4.320 0.003 0.000 0.306 86 A C -1.148 176.423 177.584 -0.022 0.000 1.189 86 A CA -0.408 51.590 52.037 -0.065 0.000 0.791 86 A CB 0.665 19.619 19.000 -0.077 0.000 1.172 86 A HN 0.550 nan 8.150 nan 0.000 0.481 87 I N 2.566 123.116 120.570 -0.033 0.000 2.390 87 I HA 0.640 4.812 4.170 0.003 0.000 0.283 87 I C 0.271 176.374 176.117 -0.023 0.000 1.016 87 I CA 0.045 61.326 61.300 -0.031 0.000 1.151 87 I CB 1.343 39.288 38.000 -0.091 0.000 1.293 87 I HN 0.811 nan 8.210 nan 0.000 0.458 88 A N 7.712 130.564 122.820 0.052 0.000 2.483 88 A HA 0.668 4.989 4.320 0.003 0.000 0.294 88 A C -2.835 174.758 177.584 0.014 0.000 1.077 88 A CA -0.883 51.156 52.037 0.004 0.000 0.633 88 A CB 1.187 20.160 19.000 -0.045 0.000 1.318 88 A HN 0.373 nan 8.150 nan 0.000 0.455 89 P HA 0.302 nan 4.420 nan 0.000 0.230 89 P C -0.884 175.914 177.300 -0.837 0.000 1.791 89 P CA 0.209 62.637 63.100 -1.120 0.000 1.020 89 P CB -0.342 30.253 31.700 -1.842 0.000 1.977 90 L N 2.485 123.566 121.223 -0.237 0.000 2.257 90 L HA 0.327 4.669 4.340 0.003 0.000 0.290 90 L C 0.157 177.072 176.870 0.075 0.000 1.044 90 L CA 0.071 54.932 54.840 0.035 0.000 0.810 90 L CB 0.877 43.100 42.059 0.274 0.000 1.193 90 L HN -0.010 nan 8.230 nan 0.000 0.425 91 T N 6.291 120.862 114.554 0.029 0.000 2.916 91 T HA 0.303 4.655 4.350 0.003 0.000 0.303 91 T C 0.506 175.026 174.700 -0.300 0.000 1.025 91 T CA 0.117 62.202 62.100 -0.025 0.000 1.142 91 T CB 0.022 68.869 68.868 -0.035 0.000 0.947 91 T HN 0.396 nan 8.240 nan 0.000 0.544 92 I N 4.508 124.739 120.570 -0.565 0.000 2.421 92 I HA 0.208 4.380 4.170 0.003 0.000 0.291 92 I C 1.086 176.913 176.117 -0.483 0.000 1.089 92 I CA -0.140 60.542 61.300 -1.028 0.000 1.354 92 I CB 0.051 37.551 38.000 -0.833 0.000 1.413 92 I HN 0.693 nan 8.210 nan 0.000 0.513 93 T N 2.646 117.007 114.554 -0.321 0.000 2.916 93 T HA 0.336 4.688 4.350 0.003 0.000 0.292 93 T C 0.550 175.245 174.700 -0.008 0.000 1.055 93 T CA -0.900 61.140 62.100 -0.100 0.000 1.009 93 T CB 1.973 70.838 68.868 -0.005 0.000 1.118 93 T HN 0.368 nan 8.240 nan 0.000 0.497 94 L N 2.643 123.872 121.223 0.010 0.000 1.989 94 L HA -0.064 4.278 4.340 0.003 0.000 0.211 94 L C 2.655 179.583 176.870 0.097 0.000 1.071 94 L CA 2.653 57.517 54.840 0.041 0.000 0.749 94 L CB -1.022 41.053 42.059 0.028 0.000 0.890 94 L HN 0.790 nan 8.230 nan 0.000 0.431 95 V N -2.384 117.614 119.914 0.139 0.000 2.407 95 V HA -0.230 3.892 4.120 0.003 0.000 0.248 95 V C 2.574 178.839 176.094 0.286 0.000 1.055 95 V CA 1.960 64.406 62.300 0.242 0.000 1.049 95 V CB -1.059 30.939 31.823 0.291 0.000 0.662 95 V HN 0.485 nan 8.190 nan 0.000 0.455 96 R N 0.405 121.041 120.500 0.227 0.000 2.075 96 R HA -0.052 4.290 4.340 0.003 0.000 0.226 96 R C 2.402 178.747 176.300 0.075 0.000 1.114 96 R CA 1.362 57.506 56.100 0.073 0.000 0.972 96 R CB -0.380 30.093 30.300 0.289 0.000 0.869 96 R HN 0.604 nan 8.270 nan 0.000 0.437 97 E N 1.490 121.827 120.200 0.228 0.000 2.265 97 E HA -0.189 4.163 4.350 0.003 0.000 0.196 97 E C 1.124 177.754 176.600 0.050 0.000 0.996 97 E CA 1.349 57.869 56.400 0.200 0.000 0.832 97 E CB 0.059 29.862 29.700 0.173 0.000 0.756 97 E HN 0.335 nan 8.360 nan 0.000 0.491 98 E N -0.835 119.385 120.200 0.035 0.000 2.358 98 E HA -0.070 4.281 4.350 0.003 0.000 0.195 98 E C 1.549 178.116 176.600 -0.055 0.000 1.010 98 E CA 1.098 57.508 56.400 0.016 0.000 0.856 98 E CB 0.376 30.120 29.700 0.074 0.000 0.795 98 E HN 0.378 nan 8.360 nan 0.000 0.504 99 V N -1.810 117.999 119.914 -0.175 0.000 3.502 99 V HA 0.305 4.427 4.120 0.003 0.000 0.288 99 V C 0.495 176.371 176.094 -0.363 0.000 1.461 99 V CA -0.420 61.699 62.300 -0.302 0.000 1.029 99 V CB -0.301 31.200 31.823 -0.536 0.000 0.843 99 V HN 0.110 nan 8.190 nan 0.000 0.438 100 I N -3.169 117.194 120.570 -0.345 0.000 3.191 100 I HA 0.725 4.896 4.170 0.003 0.000 0.313 100 I C -1.729 174.198 176.117 -0.316 0.000 1.193 100 I CA -0.798 60.274 61.300 -0.380 0.000 0.968 100 I CB 2.281 39.958 38.000 -0.539 0.000 1.262 100 I HN -0.205 nan 8.210 nan 0.000 0.456 101 D N 2.105 122.321 120.400 -0.306 0.000 2.163 101 D HA 0.533 5.175 4.640 0.003 0.000 0.248 101 D C -1.299 174.841 176.300 -0.266 0.000 1.035 101 D CA 0.200 54.090 54.000 -0.184 0.000 0.872 101 D CB 2.117 42.855 40.800 -0.105 0.000 1.183 101 D HN 0.273 nan 8.370 nan 0.000 0.445 102 F N 0.510 120.440 119.950 -0.032 0.000 2.492 102 F HA 0.235 4.763 4.527 0.001 0.000 0.327 102 F C 1.188 176.995 175.800 0.011 0.000 1.079 102 F CA -0.704 57.291 58.000 -0.007 0.000 0.967 102 F CB 1.550 40.544 39.000 -0.010 0.000 1.169 102 F HN 0.146 nan 8.300 nan 0.000 0.472 103 S N 1.908 117.769 115.700 0.268 0.000 2.655 103 S HA 0.443 4.915 4.470 0.003 0.000 0.265 103 S C -0.210 174.486 174.600 0.160 0.000 1.240 103 S CA -1.058 57.248 58.200 0.178 0.000 0.986 103 S CB 0.681 63.992 63.200 0.184 0.000 0.985 103 S HN 0.368 nan 8.310 nan 0.000 0.562 104 K N 2.007 122.472 120.400 0.108 0.000 2.380 104 K HA 0.270 4.591 4.320 0.003 0.000 0.267 104 K C -2.300 174.346 176.600 0.077 0.000 0.990 104 K CA -1.821 54.504 56.287 0.064 0.000 0.946 104 K CB -0.370 32.158 32.500 0.046 0.000 0.937 104 K HN 0.546 nan 8.250 nan 0.000 0.491 105 P HA -0.040 nan 4.420 nan 0.000 0.266 105 P C 0.111 177.419 177.300 0.013 0.000 1.195 105 P CA 0.143 63.195 63.100 -0.080 0.000 0.768 105 P CB 0.152 31.741 31.700 -0.184 0.000 0.838 106 F N 0.753 120.755 119.950 0.087 0.000 2.721 106 F HA 0.522 5.051 4.527 0.003 0.000 0.301 106 F C 0.549 176.417 175.800 0.113 0.000 1.096 106 F CA -0.482 57.591 58.000 0.121 0.000 1.308 106 F CB 0.186 39.301 39.000 0.192 0.000 1.086 106 F HN 0.109 nan 8.300 nan 0.000 0.587 107 M N 0.601 120.034 119.600 -0.278 0.000 2.365 107 M HA 0.444 4.926 4.480 0.003 0.000 0.288 107 M C -1.533 174.520 176.300 -0.413 0.000 1.152 107 M CA -0.270 54.881 55.300 -0.249 0.000 0.948 107 M CB 2.103 34.581 32.600 -0.205 0.000 1.729 107 M HN -0.097 nan 8.290 nan 0.000 0.487 108 S N 4.696 120.206 115.700 -0.317 0.000 2.565 108 S HA 0.909 5.380 4.470 0.003 0.000 0.290 108 S C -0.821 173.558 174.600 -0.369 0.000 1.150 108 S CA -0.773 57.231 58.200 -0.326 0.000 1.058 108 S CB 1.307 64.381 63.200 -0.209 0.000 1.032 108 S HN 0.621 nan 8.310 nan 0.000 0.510 109 L N -0.388 120.602 121.223 -0.390 0.000 2.656 109 L HA 1.098 5.440 4.340 0.003 0.000 0.252 109 L C -0.319 176.377 176.870 -0.289 0.000 1.129 109 L CA -1.004 53.627 54.840 -0.349 0.000 0.962 109 L CB 1.185 42.958 42.059 -0.476 0.000 1.565 109 L HN 0.775 nan 8.230 nan 0.000 0.389 110 G N -0.407 108.241 108.800 -0.253 0.000 2.466 110 G HA2 0.479 4.441 3.960 0.003 0.000 0.291 110 G HA3 0.479 4.441 3.960 0.003 0.000 0.291 110 G C -1.605 173.146 174.900 -0.248 0.000 1.460 110 G CA -0.936 44.005 45.100 -0.266 0.000 0.791 110 G HN 0.702 nan 8.290 nan 0.000 0.505 111 I N 1.552 121.922 120.570 -0.333 0.000 2.648 111 I HA 0.363 4.534 4.170 0.003 0.000 0.284 111 I C 0.937 176.935 176.117 -0.197 0.000 1.153 111 I CA 0.382 61.508 61.300 -0.289 0.000 1.426 111 I CB 1.090 38.821 38.000 -0.450 0.000 1.381 111 I HN 0.651 nan 8.210 nan 0.000 0.571 112 S N 6.083 121.708 115.700 -0.125 0.000 2.685 112 S HA 0.714 5.186 4.470 0.003 0.000 0.282 112 S C -0.778 173.788 174.600 -0.057 0.000 1.159 112 S CA -0.990 57.167 58.200 -0.073 0.000 0.833 112 S CB 1.736 64.908 63.200 -0.047 0.000 1.151 112 S HN 0.393 nan 8.310 nan 0.000 0.485 113 I N 1.517 122.069 120.570 -0.030 0.000 2.354 113 I HA 0.421 4.593 4.170 0.003 0.000 0.292 113 I C -0.280 175.835 176.117 -0.004 0.000 0.989 113 I CA -0.490 60.791 61.300 -0.032 0.000 1.188 113 I CB 1.668 39.648 38.000 -0.034 0.000 1.342 113 I HN 0.616 nan 8.210 nan 0.000 0.457 114 M N 8.467 128.075 119.600 0.013 0.000 2.227 114 M HA 0.640 5.122 4.480 0.003 0.000 0.335 114 M C -1.158 175.184 176.300 0.070 0.000 1.053 114 M CA -0.515 54.828 55.300 0.072 0.000 0.973 114 M CB 1.340 34.031 32.600 0.152 0.000 1.623 114 M HN 0.640 nan 8.290 nan 0.000 0.434 115 I N 0.825 121.432 120.570 0.062 0.000 3.042 115 I HA 0.593 4.765 4.170 0.003 0.000 0.310 115 I C -1.169 174.988 176.117 0.067 0.000 1.117 115 I CA -1.172 60.161 61.300 0.055 0.000 1.003 115 I CB 2.057 40.074 38.000 0.027 0.000 1.228 115 I HN 0.680 nan 8.210 nan 0.000 0.443 116 K N 2.815 123.257 120.400 0.069 0.000 2.249 116 K HA 0.277 4.599 4.320 0.003 0.000 0.280 116 K C -0.330 176.299 176.600 0.047 0.000 1.033 116 K CA -0.464 55.861 56.287 0.064 0.000 0.946 116 K CB 0.818 33.358 32.500 0.068 0.000 1.005 116 K HN 0.571 nan 8.250 nan 0.000 0.469 117 K N 1.765 122.190 120.400 0.042 0.000 2.550 117 K HA -0.120 4.202 4.320 0.003 0.000 0.280 117 K C 0.813 177.431 176.600 0.029 0.000 0.987 117 K CA 1.412 57.719 56.287 0.034 0.000 1.048 117 K CB 0.167 32.685 32.500 0.031 0.000 0.879 117 K HN 0.986 nan 8.250 nan 0.000 0.491 118 G N 2.084 110.899 108.800 0.024 0.000 2.234 118 G HA2 -0.250 3.712 3.960 0.003 0.000 0.235 118 G HA3 -0.250 3.712 3.960 0.003 0.000 0.235 118 G C 0.221 175.132 174.900 0.019 0.000 0.997 118 G CA 0.065 45.178 45.100 0.021 0.000 0.623 118 G HN 0.589 nan 8.290 nan 0.000 0.514 119 T N 4.108 118.675 114.554 0.022 0.000 2.902 119 T HA 0.434 4.786 4.350 0.003 0.000 0.301 119 T C -1.307 173.399 174.700 0.009 0.000 1.012 119 T CA 0.359 62.470 62.100 0.019 0.000 1.151 119 T CB 1.569 70.450 68.868 0.022 0.000 0.946 119 T HN 0.249 nan 8.240 nan 0.000 0.542 120 P HA 0.236 nan 4.420 nan 0.000 0.228 120 P C -0.815 176.479 177.300 -0.011 0.000 1.748 120 P CA -0.050 63.049 63.100 -0.001 0.000 0.909 120 P CB -0.196 31.504 31.700 -0.001 0.000 1.882 121 I N 1.030 121.591 120.570 -0.014 0.000 2.498 121 I HA 0.233 4.404 4.170 0.003 0.000 0.290 121 I C 0.948 177.051 176.117 -0.022 0.000 1.032 121 I CA -0.669 60.614 61.300 -0.029 0.000 1.073 121 I CB 2.217 40.189 38.000 -0.047 0.000 1.251 121 I HN 0.033 nan 8.210 nan 0.000 0.426 122 E N 3.056 123.242 120.200 -0.023 0.000 2.601 122 E HA 0.149 4.501 4.350 0.003 0.000 0.219 122 E C -0.082 176.511 176.600 -0.013 0.000 0.964 122 E CA -0.015 56.377 56.400 -0.014 0.000 1.050 122 E CB 1.030 30.724 29.700 -0.009 0.000 1.068 122 E HN 0.684 nan 8.360 nan 0.000 0.496 123 S N -1.354 114.332 115.700 -0.023 0.000 2.615 123 S HA 0.524 4.996 4.470 0.003 0.000 0.268 123 S C 0.556 175.143 174.600 -0.022 0.000 1.146 123 S CA -0.345 57.849 58.200 -0.009 0.000 0.818 123 S CB 1.014 64.215 63.200 0.001 0.000 1.111 123 S HN -0.035 nan 8.310 nan 0.000 0.465 124 A N 0.690 123.529 122.820 0.031 0.000 1.933 124 A HA -0.038 4.284 4.320 0.003 0.000 0.218 124 A C 1.927 179.515 177.584 0.005 0.000 1.175 124 A CA 2.027 54.096 52.037 0.054 0.000 0.628 124 A CB -1.216 17.962 19.000 0.296 0.000 0.814 124 A HN 0.970 nan 8.150 nan 0.000 0.444 125 E N -0.113 120.091 120.200 0.007 0.000 2.077 125 E HA -0.232 4.120 4.350 0.003 0.000 0.193 125 E C 1.288 177.861 176.600 -0.045 0.000 0.989 125 E CA 1.370 57.755 56.400 -0.024 0.000 0.800 125 E CB -0.119 29.564 29.700 -0.029 0.000 0.746 125 E HN 0.556 nan 8.360 nan 0.000 0.452 126 D N 0.391 120.760 120.400 -0.052 0.000 2.117 126 D HA -0.167 4.475 4.640 0.003 0.000 0.197 126 D C 2.117 178.357 176.300 -0.100 0.000 0.987 126 D CA 0.869 54.832 54.000 -0.062 0.000 0.829 126 D CB -0.117 40.651 40.800 -0.054 0.000 0.961 126 D HN 0.292 nan 8.370 nan 0.000 0.460 127 L N 1.055 122.173 121.223 -0.175 0.000 2.046 127 L HA -0.159 4.183 4.340 0.003 0.000 0.208 127 L C 2.609 179.337 176.870 -0.238 0.000 1.077 127 L CA 1.280 55.919 54.840 -0.336 0.000 0.747 127 L CB -0.463 41.156 42.059 -0.734 0.000 0.896 127 L HN 0.065 nan 8.230 nan 0.000 0.432 128 S N -0.632 114.986 115.700 -0.136 0.000 2.447 128 S HA -0.138 4.334 4.470 0.003 0.000 0.233 128 S C 1.750 176.347 174.600 -0.004 0.000 1.006 128 S CA 0.686 58.883 58.200 -0.004 0.000 0.957 128 S CB -0.178 63.045 63.200 0.038 0.000 0.773 128 S HN 0.409 nan 8.310 nan 0.000 0.507 129 K N 0.631 121.013 120.400 -0.030 0.000 2.393 129 K HA 0.144 4.466 4.320 0.003 0.000 0.193 129 K C 0.613 177.196 176.600 -0.028 0.000 1.026 129 K CA 0.132 56.406 56.287 -0.023 0.000 1.064 129 K CB 0.221 32.707 32.500 -0.024 0.000 0.833 129 K HN 0.681 nan 8.250 nan 0.000 0.521 130 Q N -0.890 118.885 119.800 -0.041 0.000 2.486 130 Q HA 0.300 4.642 4.340 0.003 0.000 0.274 130 Q C 0.606 176.566 176.000 -0.067 0.000 1.076 130 Q CA -0.659 55.119 55.803 -0.042 0.000 0.872 130 Q CB 1.137 29.853 28.738 -0.036 0.000 1.383 130 Q HN -0.027 nan 8.270 nan 0.000 0.478 131 T N -4.307 110.210 114.554 -0.062 0.000 3.105 131 T HA 0.071 4.422 4.350 0.003 0.000 0.257 131 T C 0.958 175.624 174.700 -0.057 0.000 0.949 131 T CA 0.367 62.410 62.100 -0.096 0.000 0.959 131 T CB -0.434 68.399 68.868 -0.057 0.000 1.205 131 T HN 0.712 nan 8.240 nan 0.000 0.496 132 E N 1.589 121.778 120.200 -0.019 0.000 2.333 132 E HA 0.050 4.401 4.350 0.003 0.000 0.198 132 E C 0.315 176.931 176.600 0.027 0.000 1.007 132 E CA 0.512 56.916 56.400 0.007 0.000 0.845 132 E CB -0.411 29.296 29.700 0.010 0.000 0.766 132 E HN 0.553 nan 8.360 nan 0.000 0.507 133 I N 1.973 122.558 120.570 0.025 0.000 2.328 133 I HA 0.298 4.470 4.170 0.003 0.000 0.287 133 I C 0.144 176.324 176.117 0.105 0.000 1.012 133 I CA -0.829 60.509 61.300 0.064 0.000 1.195 133 I CB 1.325 39.352 38.000 0.045 0.000 1.350 133 I HN 0.051 nan 8.210 nan 0.000 0.464 134 A N 7.026 129.931 122.820 0.142 0.000 2.313 134 A HA 0.682 5.004 4.320 0.003 0.000 0.261 134 A C -0.902 176.775 177.584 0.154 0.000 1.090 134 A CA 0.065 52.206 52.037 0.172 0.000 0.807 134 A CB 0.437 19.601 19.000 0.272 0.000 1.055 134 A HN 0.710 nan 8.150 nan 0.000 0.492 135 Y N -2.502 117.823 120.300 0.042 0.000 2.558 135 Y HA 0.718 5.269 4.550 0.003 0.000 0.333 135 Y C -0.078 175.757 175.900 -0.107 0.000 1.125 135 Y CA -0.528 57.420 58.100 -0.252 0.000 1.039 135 Y CB 0.687 39.034 38.460 -0.188 0.000 1.331 135 Y HN 1.128 nan 8.280 nan 0.000 0.456 136 G N 0.149 108.927 108.800 -0.036 0.000 2.682 136 G HA2 0.678 4.639 3.960 0.003 0.000 0.303 136 G HA3 0.678 4.639 3.960 0.003 0.000 0.303 136 G C -1.227 173.820 174.900 0.245 0.000 1.341 136 G CA -0.383 44.726 45.100 0.016 0.000 0.784 136 G HN 1.237 nan 8.290 nan 0.000 0.497 137 T N -2.566 112.196 114.554 0.347 0.000 2.669 137 T HA 0.694 5.046 4.350 0.003 0.000 0.283 137 T C -0.081 174.992 174.700 0.622 0.000 1.019 137 T CA -0.784 61.609 62.100 0.489 0.000 1.039 137 T CB 0.809 69.927 68.868 0.417 0.000 1.374 137 T HN 0.493 nan 8.240 nan 0.000 0.523 138 L N 1.857 123.390 121.223 0.516 0.000 2.483 138 L HA 0.202 4.543 4.340 0.003 0.000 0.275 138 L C 1.489 178.569 176.870 0.350 0.000 1.220 138 L CA -0.122 54.954 54.840 0.394 0.000 0.833 138 L CB 0.358 42.589 42.059 0.285 0.000 1.102 138 L HN 0.972 nan 8.230 nan 0.000 0.490 139 D N -0.902 119.640 120.400 0.235 0.000 2.378 139 D HA -0.066 4.576 4.640 0.003 0.000 0.222 139 D C 0.285 176.561 176.300 -0.040 0.000 0.980 139 D CA 0.515 54.538 54.000 0.038 0.000 0.907 139 D CB 0.125 40.946 40.800 0.034 0.000 0.899 139 D HN 0.424 nan 8.370 nan 0.000 0.527 140 S N -2.715 113.013 115.700 0.048 0.000 2.547 140 S HA 0.717 5.189 4.470 0.003 0.000 0.270 140 S C -0.080 174.557 174.600 0.061 0.000 1.150 140 S CA -0.422 57.794 58.200 0.027 0.000 0.850 140 S CB 1.862 65.070 63.200 0.013 0.000 1.118 140 S HN 0.917 nan 8.310 nan 0.000 0.461 141 G N 1.095 109.920 108.800 0.042 0.000 2.353 141 G HA2 0.235 4.197 3.960 0.003 0.000 0.615 141 G HA3 0.235 4.197 3.960 0.003 0.000 0.615 141 G C 0.502 175.426 174.900 0.040 0.000 1.280 141 G CA 0.386 45.513 45.100 0.046 0.000 1.000 141 G HN 1.919 nan 8.290 nan 0.000 0.516 142 S N -1.276 114.440 115.700 0.026 0.000 2.382 142 S HA -0.114 4.358 4.470 0.003 0.000 0.228 142 S C 2.207 176.832 174.600 0.042 0.000 1.027 142 S CA 2.681 60.889 58.200 0.013 0.000 0.991 142 S CB -0.678 62.509 63.200 -0.022 0.000 0.823 142 S HN 1.082 nan 8.310 nan 0.000 0.469 143 T N 2.181 116.773 114.554 0.064 0.000 2.746 143 T HA -0.054 4.298 4.350 0.003 0.000 0.267 143 T C 1.786 176.675 174.700 0.314 0.000 1.039 143 T CA 1.647 63.827 62.100 0.133 0.000 1.142 143 T CB -0.297 68.648 68.868 0.128 0.000 0.866 143 T HN 0.575 nan 8.240 nan 0.000 0.444 144 K N 0.704 121.261 120.400 0.262 0.000 2.057 144 K HA -0.114 4.208 4.320 0.003 0.000 0.206 144 K C 2.194 178.829 176.600 0.059 0.000 1.050 144 K CA 1.093 57.549 56.287 0.283 0.000 0.935 144 K CB 0.059 32.678 32.500 0.198 0.000 0.715 144 K HN 0.115 nan 8.250 nan 0.000 0.439 145 E N 0.287 120.485 120.200 -0.004 0.000 2.153 145 E HA -0.190 4.162 4.350 0.003 0.000 0.194 145 E C 1.708 178.222 176.600 -0.144 0.000 0.988 145 E CA 0.789 57.119 56.400 -0.116 0.000 0.811 145 E CB -0.334 29.328 29.700 -0.065 0.000 0.746 145 E HN 0.356 nan 8.360 nan 0.000 0.466 146 F N 0.730 120.555 119.950 -0.209 0.000 2.095 146 F HA -0.227 4.301 4.527 0.002 0.000 0.298 146 F C 1.990 177.543 175.800 -0.412 0.000 1.104 146 F CA 1.426 59.220 58.000 -0.343 0.000 1.232 146 F CB -0.474 38.236 39.000 -0.484 0.000 0.987 146 F HN -0.093 nan 8.300 nan 0.000 0.475 147 F N 0.323 120.103 119.950 -0.282 0.000 2.163 147 F HA -0.042 4.487 4.527 0.002 0.000 0.297 147 F C 2.725 178.137 175.800 -0.647 0.000 1.094 147 F CA 1.550 59.355 58.000 -0.325 0.000 1.290 147 F CB -0.744 38.333 39.000 0.129 0.000 1.017 147 F HN -0.145 nan 8.300 nan 0.000 0.483 148 R N 1.391 121.326 120.500 -0.941 0.000 2.105 148 R HA -0.176 4.165 4.340 0.003 0.000 0.239 148 R C 2.052 177.951 176.300 -0.668 0.000 1.135 148 R CA 1.877 57.076 56.100 -1.502 0.000 0.967 148 R CB -0.202 29.373 30.300 -1.209 0.000 0.861 148 R HN 0.337 nan 8.270 nan 0.000 0.442 149 R N -0.404 119.827 120.500 -0.448 0.000 2.334 149 R HA 0.180 4.522 4.340 0.003 0.000 0.216 149 R C 0.273 176.423 176.300 -0.251 0.000 0.905 149 R CA 0.022 55.955 56.100 -0.277 0.000 1.064 149 R CB 0.204 30.377 30.300 -0.213 0.000 1.046 149 R HN -0.091 nan 8.270 nan 0.000 0.508 150 S N 1.093 116.596 115.700 -0.327 0.000 2.562 150 S HA 0.109 4.581 4.470 0.003 0.000 0.281 150 S C 0.437 174.988 174.600 -0.081 0.000 1.333 150 S CA -0.395 57.648 58.200 -0.263 0.000 1.052 150 S CB 0.907 63.900 63.200 -0.345 0.000 0.884 150 S HN 0.437 nan 8.310 nan 0.000 0.506 151 K N 3.007 123.376 120.400 -0.052 0.000 2.358 151 K HA 0.249 4.570 4.320 0.003 0.000 0.200 151 K C -0.205 176.393 176.600 -0.003 0.000 1.030 151 K CA -0.200 56.079 56.287 -0.013 0.000 1.097 151 K CB 0.254 32.743 32.500 -0.019 0.000 0.862 151 K HN 0.494 nan 8.250 nan 0.000 0.534 152 I N 1.648 122.218 120.570 0.001 0.000 2.496 152 I HA 0.029 4.200 4.170 0.003 0.000 0.285 152 I C 1.703 177.776 176.117 -0.074 0.000 1.080 152 I CA 0.097 61.363 61.300 -0.056 0.000 1.404 152 I CB 0.656 38.591 38.000 -0.109 0.000 1.403 152 I HN 0.090 nan 8.210 nan 0.000 0.539 153 A N 6.873 129.640 122.820 -0.088 0.000 1.869 153 A HA -0.172 4.150 4.320 0.003 0.000 0.218 153 A C 2.226 179.775 177.584 -0.058 0.000 1.203 153 A CA 2.241 54.247 52.037 -0.052 0.000 0.638 153 A CB -0.798 18.168 19.000 -0.056 0.000 0.831 153 A HN 0.599 nan 8.150 nan 0.000 0.450 154 V N -1.043 118.752 119.914 -0.198 0.000 2.287 154 V HA -0.257 3.865 4.120 0.003 0.000 0.248 154 V C 2.368 178.489 176.094 0.044 0.000 1.053 154 V CA 2.240 64.437 62.300 -0.173 0.000 1.027 154 V CB -1.032 30.569 31.823 -0.371 0.000 0.646 154 V HN 0.563 nan 8.190 nan 0.000 0.447 155 F N 0.617 120.678 119.950 0.184 0.000 2.259 155 F HA -0.033 4.496 4.527 0.003 0.000 0.298 155 F C 2.168 178.171 175.800 0.337 0.000 1.088 155 F CA 1.043 59.231 58.000 0.313 0.000 1.358 155 F CB -1.074 37.967 39.000 0.069 0.000 1.040 155 F HN 0.321 nan 8.300 nan 0.000 0.505 156 D N 0.354 120.957 120.400 0.338 0.000 2.117 156 D HA -0.194 4.448 4.640 0.003 0.000 0.197 156 D C 2.233 178.724 176.300 0.318 0.000 0.987 156 D CA 1.337 55.519 54.000 0.304 0.000 0.829 156 D CB -0.032 40.871 40.800 0.172 0.000 0.961 156 D HN 0.146 nan 8.370 nan 0.000 0.460 157 K N -0.648 119.899 120.400 0.246 0.000 2.057 157 K HA -0.108 4.213 4.320 0.003 0.000 0.207 157 K C 2.179 178.956 176.600 0.295 0.000 1.049 157 K CA 1.111 57.525 56.287 0.212 0.000 0.931 157 K CB -0.030 32.556 32.500 0.143 0.000 0.714 157 K HN 0.233 nan 8.250 nan 0.000 0.440 158 M N -0.593 119.246 119.600 0.398 0.000 2.132 158 M HA -0.187 4.295 4.480 0.003 0.000 0.263 158 M C 2.048 178.610 176.300 0.437 0.000 1.065 158 M CA 1.442 57.038 55.300 0.493 0.000 1.122 158 M CB -0.409 32.501 32.600 0.517 0.000 1.365 158 M HN 0.414 nan 8.290 nan 0.000 0.411 159 W N 1.191 122.658 121.300 0.278 0.000 2.358 159 W HA -0.183 4.479 4.660 0.003 0.000 0.303 159 W C 1.655 178.258 176.519 0.141 0.000 1.208 159 W CA 1.673 59.142 57.345 0.208 0.000 1.274 159 W CB -0.293 29.320 29.460 0.255 0.000 1.138 159 W HN 0.153 nan 8.180 nan 0.000 0.515 160 T N 0.507 115.080 114.554 0.031 0.000 2.720 160 T HA -0.322 4.030 4.350 0.003 0.000 0.268 160 T C 1.307 175.905 174.700 -0.171 0.000 1.037 160 T CA 2.086 64.111 62.100 -0.125 0.000 1.144 160 T CB -0.878 68.017 68.868 0.045 0.000 0.864 160 T HN 0.384 nan 8.240 nan 0.000 0.444 161 Y N 1.680 121.893 120.300 -0.146 0.000 2.133 161 Y HA -0.046 4.506 4.550 0.003 0.000 0.287 161 Y C 2.288 177.993 175.900 -0.325 0.000 1.134 161 Y CA 1.223 59.204 58.100 -0.198 0.000 1.133 161 Y CB -0.535 37.827 38.460 -0.163 0.000 0.987 161 Y HN 0.092 nan 8.280 nan 0.000 0.502 162 M N 0.982 120.157 119.600 -0.708 0.000 2.108 162 M HA -0.229 4.253 4.480 0.003 0.000 0.261 162 M C 2.324 178.224 176.300 -0.665 0.000 1.066 162 M CA 2.351 57.140 55.300 -0.853 0.000 1.107 162 M CB -0.575 31.775 32.600 -0.417 0.000 1.356 162 M HN 0.375 nan 8.290 nan 0.000 0.406 163 R N -0.348 119.701 120.500 -0.752 0.000 2.127 163 R HA -0.064 4.278 4.340 0.003 0.000 0.238 163 R C 1.165 177.260 176.300 -0.340 0.000 1.134 163 R CA 1.780 57.492 56.100 -0.646 0.000 0.975 163 R CB -0.573 29.060 30.300 -1.112 0.000 0.865 163 R HN 0.178 nan 8.270 nan 0.000 0.447 164 S N -0.038 115.428 115.700 -0.391 0.000 2.629 164 S HA 0.371 4.842 4.470 0.003 0.000 0.236 164 S C 0.228 174.649 174.600 -0.298 0.000 1.010 164 S CA -0.169 57.870 58.200 -0.267 0.000 0.981 164 S CB 1.095 64.174 63.200 -0.202 0.000 0.919 164 S HN 0.526 nan 8.310 nan 0.000 0.514 165 A N 2.018 124.540 122.820 -0.496 0.000 2.483 165 A HA 0.470 4.791 4.320 0.003 0.000 0.238 165 A C 0.276 177.705 177.584 -0.259 0.000 1.070 165 A CA 0.341 52.077 52.037 -0.502 0.000 0.770 165 A CB 0.289 18.734 19.000 -0.924 0.000 1.008 165 A HN 0.195 nan 8.150 nan 0.000 0.497 166 E N 1.085 121.191 120.200 -0.157 0.000 2.278 166 E HA 0.443 4.795 4.350 0.003 0.000 0.272 166 E C -2.429 174.138 176.600 -0.055 0.000 0.890 166 E CA -1.237 55.109 56.400 -0.091 0.000 0.770 166 E CB 1.281 30.942 29.700 -0.065 0.000 1.212 166 E HN 0.622 nan 8.360 nan 0.000 0.415 167 P HA 0.074 nan 4.420 nan 0.000 0.271 167 P C -0.276 176.972 177.300 -0.085 0.000 1.244 167 P CA -0.302 62.763 63.100 -0.057 0.000 0.793 167 P CB 0.483 32.152 31.700 -0.051 0.000 0.984 168 S N -0.104 115.558 115.700 -0.063 0.000 2.558 168 S HA 0.019 4.491 4.470 0.003 0.000 0.293 168 S C 1.020 175.545 174.600 -0.125 0.000 1.292 168 S CA -0.232 57.933 58.200 -0.058 0.000 1.063 168 S CB -0.083 63.151 63.200 0.057 0.000 0.831 168 S HN 0.334 nan 8.310 nan 0.000 0.499 169 V N 3.522 123.258 119.914 -0.297 0.000 3.647 169 V HA 0.427 4.548 4.120 0.003 0.000 0.279 169 V C 0.192 176.137 176.094 -0.249 0.000 1.314 169 V CA -0.146 62.000 62.300 -0.257 0.000 1.125 169 V CB -1.255 30.354 31.823 -0.356 0.000 0.907 169 V HN 0.640 nan 8.190 nan 0.000 0.434 170 F N 1.425 121.417 119.950 0.070 0.000 2.371 170 F HA 0.689 5.219 4.527 0.006 0.000 0.329 170 F C 0.341 176.184 175.800 0.072 0.000 1.107 170 F CA -0.534 57.535 58.000 0.114 0.000 1.137 170 F CB 1.640 40.695 39.000 0.092 0.000 1.214 170 F HN 0.052 nan 8.300 nan 0.000 0.536 171 V N 0.299 120.391 119.914 0.296 0.000 3.074 171 V HA 0.578 4.700 4.120 0.003 0.000 0.314 171 V C 0.239 176.425 176.094 0.154 0.000 1.117 171 V CA -1.040 61.342 62.300 0.137 0.000 1.014 171 V CB 2.029 33.864 31.823 0.020 0.000 1.057 171 V HN 0.864 nan 8.190 nan 0.000 0.438 172 R N 0.374 120.928 120.500 0.089 0.000 2.189 172 R HA 0.242 4.584 4.340 0.003 0.000 0.203 172 R C 0.702 177.057 176.300 0.092 0.000 1.012 172 R CA 1.210 57.363 56.100 0.089 0.000 1.015 172 R CB 0.273 30.608 30.300 0.059 0.000 0.938 172 R HN 1.041 nan 8.270 nan 0.000 0.472 173 T N -4.865 109.732 114.554 0.071 0.000 2.883 173 T HA 0.242 4.593 4.350 0.003 0.000 0.296 173 T C 0.725 175.462 174.700 0.061 0.000 1.117 173 T CA -0.745 61.403 62.100 0.081 0.000 1.006 173 T CB 1.835 70.740 68.868 0.061 0.000 1.191 173 T HN -0.144 nan 8.240 nan 0.000 0.508 174 T N 1.280 115.904 114.554 0.115 0.000 2.684 174 T HA -0.051 4.301 4.350 0.003 0.000 0.267 174 T C 2.412 177.125 174.700 0.021 0.000 1.036 174 T CA 1.808 63.989 62.100 0.136 0.000 1.148 174 T CB -0.929 68.064 68.868 0.208 0.000 0.863 174 T HN 0.863 nan 8.240 nan 0.000 0.436 175 A N 1.164 124.008 122.820 0.040 0.000 1.948 175 A HA -0.201 4.120 4.320 0.003 0.000 0.220 175 A C 2.186 179.748 177.584 -0.037 0.000 1.177 175 A CA 2.125 54.172 52.037 0.017 0.000 0.636 175 A CB -0.650 18.368 19.000 0.031 0.000 0.815 175 A HN 0.634 nan 8.150 nan 0.000 0.449 176 E N -0.851 119.313 120.200 -0.061 0.000 2.047 176 E HA -0.085 4.267 4.350 0.003 0.000 0.191 176 E C 2.106 178.588 176.600 -0.196 0.000 0.987 176 E CA 0.964 57.305 56.400 -0.098 0.000 0.799 176 E CB -0.397 29.263 29.700 -0.066 0.000 0.752 176 E HN 0.524 nan 8.360 nan 0.000 0.449 177 G N 0.147 108.723 108.800 -0.374 0.000 2.408 177 G HA2 -0.210 3.752 3.960 0.003 0.000 0.217 177 G HA3 -0.210 3.752 3.960 0.003 0.000 0.217 177 G C 1.629 176.310 174.900 -0.365 0.000 1.150 177 G CA 0.844 45.508 45.100 -0.726 0.000 0.776 177 G HN 0.212 nan 8.290 nan 0.000 0.542 178 V N 1.496 121.290 119.914 -0.199 0.000 2.307 178 V HA -0.094 4.028 4.120 0.003 0.000 0.245 178 V C 3.320 179.421 176.094 0.013 0.000 1.045 178 V CA 1.947 64.251 62.300 0.006 0.000 1.024 178 V CB -0.794 31.063 31.823 0.056 0.000 0.651 178 V HN 0.457 nan 8.190 nan 0.000 0.449 179 A N -0.013 122.792 122.820 -0.026 0.000 1.933 179 A HA -0.269 4.053 4.320 0.003 0.000 0.218 179 A C 2.392 179.959 177.584 -0.029 0.000 1.175 179 A CA 2.127 54.151 52.037 -0.020 0.000 0.628 179 A CB -0.571 18.408 19.000 -0.034 0.000 0.814 179 A HN 0.494 nan 8.150 nan 0.000 0.444 180 R N -0.487 119.968 120.500 -0.075 0.000 2.096 180 R HA -0.080 4.261 4.340 0.003 0.000 0.235 180 R C 1.884 178.211 176.300 0.045 0.000 1.127 180 R CA 1.633 57.654 56.100 -0.132 0.000 0.968 180 R CB -0.356 29.693 30.300 -0.419 0.000 0.861 180 R HN 0.304 nan 8.270 nan 0.000 0.440 181 V N 0.911 120.945 119.914 0.200 0.000 2.343 181 V HA -0.211 3.911 4.120 0.003 0.000 0.247 181 V C 2.276 178.453 176.094 0.140 0.000 1.051 181 V CA 1.897 64.358 62.300 0.269 0.000 1.036 181 V CB -0.474 31.495 31.823 0.243 0.000 0.654 181 V HN 0.369 nan 8.190 nan 0.000 0.451 182 R N 0.570 121.123 120.500 0.088 0.000 2.189 182 R HA -0.100 4.242 4.340 0.003 0.000 0.218 182 R C 2.084 178.408 176.300 0.040 0.000 1.074 182 R CA 1.250 57.384 56.100 0.057 0.000 0.991 182 R CB -0.120 30.204 30.300 0.040 0.000 0.883 182 R HN 0.672 nan 8.270 nan 0.000 0.457 183 K N -1.224 119.194 120.400 0.029 0.000 2.355 183 K HA 0.220 4.542 4.320 0.003 0.000 0.198 183 K C 0.860 177.472 176.600 0.020 0.000 1.039 183 K CA 0.236 56.531 56.287 0.014 0.000 1.075 183 K CB 0.742 33.237 32.500 -0.008 0.000 0.870 183 K HN -0.201 nan 8.250 nan 0.000 0.540 184 S N 1.710 117.437 115.700 0.045 0.000 2.671 184 S HA 0.125 4.597 4.470 0.003 0.000 0.220 184 S C -0.389 174.251 174.600 0.067 0.000 0.951 184 S CA -0.241 57.995 58.200 0.061 0.000 0.932 184 S CB -0.218 63.053 63.200 0.120 0.000 0.777 184 S HN 0.346 nan 8.310 nan 0.000 0.508 185 K N 0.463 120.896 120.400 0.054 0.000 3.012 185 K HA -0.239 4.083 4.320 0.003 0.000 0.259 185 K C 0.845 177.478 176.600 0.055 0.000 0.989 185 K CA 0.321 56.636 56.287 0.046 0.000 0.728 185 K CB -2.147 30.374 32.500 0.035 0.000 1.260 185 K HN 0.613 nan 8.250 nan 0.000 0.480 186 G N -0.179 108.665 108.800 0.072 0.000 2.157 186 G HA2 -0.304 3.658 3.960 0.003 0.000 0.248 186 G HA3 -0.304 3.658 3.960 0.003 0.000 0.248 186 G C 0.510 175.459 174.900 0.082 0.000 0.979 186 G CA 0.466 45.608 45.100 0.070 0.000 0.650 186 G HN 0.216 nan 8.290 nan 0.000 0.529 187 K N -0.735 119.728 120.400 0.105 0.000 2.387 187 K HA 0.311 4.633 4.320 0.003 0.000 0.198 187 K C -0.206 176.516 176.600 0.203 0.000 1.022 187 K CA -0.167 56.191 56.287 0.119 0.000 1.128 187 K CB 0.326 32.883 32.500 0.095 0.000 0.853 187 K HN 0.586 nan 8.250 nan 0.000 0.523 188 Y N 0.116 120.456 120.300 0.066 0.000 2.396 188 Y HA 0.477 5.028 4.550 0.002 0.000 0.332 188 Y C -1.592 174.380 175.900 0.120 0.000 1.034 188 Y CA -1.330 56.825 58.100 0.091 0.000 1.057 188 Y CB 1.566 40.064 38.460 0.063 0.000 1.220 188 Y HN -0.022 nan 8.280 nan 0.000 0.440 189 A N 5.192 127.730 122.820 -0.469 0.000 2.342 189 A HA 0.611 4.933 4.320 0.003 0.000 0.323 189 A C -2.384 174.926 177.584 -0.456 0.000 1.125 189 A CA -0.574 51.294 52.037 -0.281 0.000 0.785 189 A CB 0.719 19.645 19.000 -0.124 0.000 1.221 189 A HN 0.687 nan 8.150 nan 0.000 0.463 190 Y N 2.499 122.642 120.300 -0.262 0.000 2.331 190 Y HA 0.597 5.149 4.550 0.002 0.000 0.338 190 Y C -0.917 174.986 175.900 0.005 0.000 0.992 190 Y CA -1.257 56.785 58.100 -0.098 0.000 1.121 190 Y CB 1.137 39.667 38.460 0.116 0.000 1.184 190 Y HN 0.553 nan 8.280 nan 0.000 0.469 191 L N 8.401 129.434 121.223 -0.318 0.000 2.260 191 L HA 0.510 4.852 4.340 0.003 0.000 0.289 191 L C -0.472 176.046 176.870 -0.587 0.000 1.057 191 L CA -0.317 54.352 54.840 -0.284 0.000 0.811 191 L CB 0.371 42.426 42.059 -0.005 0.000 1.184 191 L HN 0.705 nan 8.230 nan 0.000 0.429 192 L N -0.148 120.807 121.223 -0.446 0.000 2.510 192 L HA 0.610 4.952 4.340 0.003 0.000 0.252 192 L C -0.798 175.986 176.870 -0.144 0.000 1.091 192 L CA -1.138 53.488 54.840 -0.358 0.000 0.888 192 L CB 1.717 43.513 42.059 -0.438 0.000 1.507 192 L HN 0.313 nan 8.230 nan 0.000 0.407 193 E N 0.843 121.005 120.200 -0.063 0.000 2.415 193 E HA 0.035 4.387 4.350 0.003 0.000 0.263 193 E C 0.912 177.518 176.600 0.010 0.000 0.995 193 E CA 0.525 56.904 56.400 -0.035 0.000 0.915 193 E CB 1.218 30.935 29.700 0.028 0.000 0.951 193 E HN 0.750 nan 8.360 nan 0.000 0.449 194 S N 2.115 117.795 115.700 -0.032 0.000 2.387 194 S HA -0.272 4.200 4.470 0.003 0.000 0.230 194 S C 1.966 176.626 174.600 0.099 0.000 1.035 194 S CA 1.926 60.129 58.200 0.005 0.000 1.014 194 S CB -0.830 62.337 63.200 -0.055 0.000 0.836 194 S HN 0.719 nan 8.310 nan 0.000 0.466 195 T N 0.298 114.925 114.554 0.121 0.000 2.684 195 T HA -0.144 4.207 4.350 0.003 0.000 0.267 195 T C 1.736 176.750 174.700 0.522 0.000 1.036 195 T CA 1.634 63.916 62.100 0.303 0.000 1.148 195 T CB -0.636 68.463 68.868 0.386 0.000 0.863 195 T HN 0.354 nan 8.240 nan 0.000 0.436 196 M N 2.309 122.143 119.600 0.389 0.000 2.132 196 M HA 0.036 4.517 4.480 0.003 0.000 0.263 196 M C 2.010 178.500 176.300 0.317 0.000 1.065 196 M CA 1.354 56.871 55.300 0.362 0.000 1.122 196 M CB -1.099 31.671 32.600 0.285 0.000 1.365 196 M HN 0.184 nan 8.290 nan 0.000 0.411 197 N N 0.490 119.332 118.700 0.237 0.000 2.043 197 N HA -0.199 4.543 4.740 0.003 0.000 0.193 197 N C 1.571 177.208 175.510 0.212 0.000 1.037 197 N CA 2.116 55.277 53.050 0.185 0.000 0.851 197 N CB -0.277 38.279 38.487 0.115 0.000 1.027 197 N HN 0.580 nan 8.380 nan 0.000 0.422 198 E N -1.252 119.112 120.200 0.272 0.000 2.118 198 E HA -0.222 4.130 4.350 0.003 0.000 0.195 198 E C 1.709 178.522 176.600 0.356 0.000 0.992 198 E CA 1.038 57.632 56.400 0.324 0.000 0.804 198 E CB -0.232 29.679 29.700 0.352 0.000 0.741 198 E HN 0.444 nan 8.360 nan 0.000 0.458 199 Y N 1.189 121.639 120.300 0.250 0.000 2.133 199 Y HA -0.200 4.352 4.550 0.003 0.000 0.287 199 Y C 1.978 177.830 175.900 -0.080 0.000 1.134 199 Y CA 1.141 59.157 58.100 -0.139 0.000 1.133 199 Y CB -0.098 38.144 38.460 -0.364 0.000 0.987 199 Y HN -0.018 nan 8.280 nan 0.000 0.502 200 I N 0.777 121.324 120.570 -0.038 0.000 2.361 200 I HA -0.281 3.891 4.170 0.003 0.000 0.251 200 I C 2.375 178.439 176.117 -0.088 0.000 1.133 200 I CA 1.651 62.895 61.300 -0.095 0.000 1.413 200 I CB -1.373 36.667 38.000 0.067 0.000 1.073 200 I HN 0.419 nan 8.210 nan 0.000 0.424 201 E N 0.603 120.797 120.200 -0.010 0.000 2.204 201 E HA -0.220 4.132 4.350 0.003 0.000 0.195 201 E C 1.334 177.922 176.600 -0.020 0.000 0.990 201 E CA 0.907 57.320 56.400 0.022 0.000 0.821 201 E CB 0.251 30.006 29.700 0.092 0.000 0.750 201 E HN 0.426 nan 8.360 nan 0.000 0.477 202 Q N 0.327 120.062 119.800 -0.108 0.000 2.246 202 Q HA 0.126 4.468 4.340 0.003 0.000 0.202 202 Q C -0.321 175.555 176.000 -0.207 0.000 0.883 202 Q CA 0.189 55.917 55.803 -0.125 0.000 0.952 202 Q CB 0.677 29.319 28.738 -0.160 0.000 1.078 202 Q HN 0.048 nan 8.270 nan 0.000 0.493 203 R N 0.736 121.096 120.500 -0.233 0.000 2.637 203 R HA 0.378 4.720 4.340 0.003 0.000 0.291 203 R C 0.225 176.461 176.300 -0.107 0.000 0.963 203 R CA -0.872 55.096 56.100 -0.220 0.000 0.901 203 R CB 1.292 31.395 30.300 -0.327 0.000 1.160 203 R HN -0.145 nan 8.270 nan 0.000 0.457 204 K N 2.626 122.982 120.400 -0.073 0.000 2.440 204 K HA 0.053 4.375 4.320 0.003 0.000 0.270 204 K C -1.428 175.154 176.600 -0.029 0.000 0.980 204 K CA -1.089 55.176 56.287 -0.036 0.000 0.953 204 K CB 0.329 32.815 32.500 -0.023 0.000 0.925 204 K HN 0.376 nan 8.250 nan 0.000 0.497 205 P HA 0.054 nan 4.420 nan 0.000 0.256 205 P C -0.662 176.637 177.300 -0.001 0.000 1.335 205 P CA -0.037 63.061 63.100 -0.004 0.000 0.808 205 P CB -0.364 31.339 31.700 0.004 0.000 1.305 206 c N 1.239 119.834 118.600 -0.008 0.000 4.167 206 c HA -0.119 4.453 4.570 0.003 0.000 0.302 206 c C 0.995 175.093 174.090 0.014 0.000 1.384 206 c CA 1.037 57.366 56.329 0.001 0.000 2.041 206 c CB -3.078 39.434 42.510 0.003 0.000 1.303 206 c HN 0.531 nan 8.230 nan 0.000 0.718 207 D N -0.709 119.703 120.400 0.019 0.000 2.501 207 D HA 0.199 4.841 4.640 0.003 0.000 0.224 207 D C 0.494 176.818 176.300 0.039 0.000 1.202 207 D CA 0.657 54.673 54.000 0.028 0.000 0.829 207 D CB 0.033 40.849 40.800 0.027 0.000 1.023 207 D HN 0.687 nan 8.370 nan 0.000 0.499 208 T N -2.797 111.783 114.554 0.042 0.000 2.940 208 T HA 0.720 5.071 4.350 0.003 0.000 0.288 208 T C -0.283 174.451 174.700 0.057 0.000 1.045 208 T CA -0.968 61.167 62.100 0.058 0.000 1.018 208 T CB 2.499 71.410 68.868 0.073 0.000 1.151 208 T HN 0.120 nan 8.240 nan 0.000 0.529 209 M N 1.202 120.839 119.600 0.063 0.000 2.413 209 M HA 0.478 4.960 4.480 0.003 0.000 0.287 209 M C -1.810 174.526 176.300 0.061 0.000 1.186 209 M CA -0.722 54.614 55.300 0.061 0.000 0.927 209 M CB 2.284 34.912 32.600 0.048 0.000 1.715 209 M HN 0.884 nan 8.290 nan 0.000 0.478 210 K N 4.056 124.496 120.400 0.067 0.000 2.227 210 K HA 0.647 4.969 4.320 0.003 0.000 0.280 210 K C -1.296 175.327 176.600 0.039 0.000 1.041 210 K CA -0.608 55.713 56.287 0.058 0.000 0.905 210 K CB 0.991 33.536 32.500 0.075 0.000 1.068 210 K HN 0.553 nan 8.250 nan 0.000 0.470 211 V N 0.637 120.565 119.914 0.023 0.000 3.001 211 V HA 0.892 5.014 4.120 0.003 0.000 0.314 211 V C 0.178 176.276 176.094 0.006 0.000 1.099 211 V CA -0.076 62.232 62.300 0.013 0.000 0.989 211 V CB 0.872 32.698 31.823 0.006 0.000 1.040 211 V HN 1.073 nan 8.190 nan 0.000 0.434 212 G N 1.226 110.030 108.800 0.006 0.000 2.856 212 G HA2 0.317 4.278 3.960 0.003 0.000 0.674 212 G HA3 0.317 4.278 3.960 0.003 0.000 0.674 212 G C 0.257 175.160 174.900 0.003 0.000 1.519 212 G CA -0.106 44.997 45.100 0.006 0.000 0.940 212 G HN 2.126 nan 8.290 nan 0.000 0.564 213 G N 0.059 108.862 108.800 0.005 0.000 2.599 213 G HA2 0.487 4.449 3.960 0.003 0.000 0.264 213 G HA3 0.487 4.449 3.960 0.003 0.000 0.264 213 G C 0.309 175.198 174.900 -0.017 0.000 1.200 213 G CA -0.151 44.945 45.100 -0.007 0.000 0.896 213 G HN 0.877 nan 8.290 nan 0.000 0.536 214 N N -0.460 118.211 118.700 -0.048 0.000 2.508 214 N HA 0.069 4.811 4.740 0.003 0.000 0.264 214 N C 1.405 176.855 175.510 -0.098 0.000 1.216 214 N CA -0.294 52.699 53.050 -0.095 0.000 0.943 214 N CB 1.593 40.000 38.487 -0.133 0.000 1.113 214 N HN 0.312 nan 8.380 nan 0.000 0.447 215 L N -0.219 120.886 121.223 -0.196 0.000 2.375 215 L HA 0.028 4.370 4.340 0.003 0.000 0.215 215 L C 0.480 177.111 176.870 -0.398 0.000 1.108 215 L CA 0.643 55.335 54.840 -0.247 0.000 0.830 215 L CB -0.257 41.502 42.059 -0.500 0.000 0.959 215 L HN 0.626 nan 8.230 nan 0.000 0.457 216 D N -2.290 117.827 120.400 -0.472 0.000 2.759 216 D HA 0.337 4.979 4.640 0.003 0.000 0.321 216 D C -0.944 175.182 176.300 -0.291 0.000 1.267 216 D CA -0.506 53.243 54.000 -0.418 0.000 0.933 216 D CB 1.603 41.961 40.800 -0.737 0.000 1.431 216 D HN -0.273 nan 8.370 nan 0.000 0.504 217 S N -1.179 114.380 115.700 -0.235 0.000 2.541 217 S HA 0.777 5.249 4.470 0.003 0.000 0.280 217 S C -0.780 173.691 174.600 -0.214 0.000 1.112 217 S CA -0.915 57.161 58.200 -0.207 0.000 0.925 217 S CB 1.921 65.030 63.200 -0.151 0.000 1.067 217 S HN 0.699 nan 8.310 nan 0.000 0.479 218 K N 0.166 120.418 120.400 -0.246 0.000 2.670 218 K HA 0.808 5.130 4.320 0.003 0.000 0.289 218 K C -0.742 175.657 176.600 -0.335 0.000 1.045 218 K CA -1.358 54.772 56.287 -0.262 0.000 0.834 218 K CB 0.852 33.199 32.500 -0.256 0.000 1.531 218 K HN 0.751 nan 8.250 nan 0.000 0.376 219 G N -0.251 108.330 108.800 -0.364 0.000 2.684 219 G HA2 0.563 4.525 3.960 0.003 0.000 0.290 219 G HA3 0.563 4.525 3.960 0.003 0.000 0.290 219 G C -2.041 172.598 174.900 -0.436 0.000 1.425 219 G CA -0.670 44.147 45.100 -0.472 0.000 0.822 219 G HN 0.288 nan 8.290 nan 0.000 0.482 220 Y N -0.334 119.649 120.300 -0.529 0.000 2.334 220 Y HA 0.716 5.267 4.550 0.002 0.000 0.328 220 Y C 0.909 176.408 175.900 -0.668 0.000 1.130 220 Y CA -0.876 56.850 58.100 -0.622 0.000 1.163 220 Y CB 1.987 39.939 38.460 -0.847 0.000 1.207 220 Y HN 0.737 nan 8.280 nan 0.000 0.471 221 G N 1.844 110.632 108.800 -0.020 0.000 2.605 221 G HA2 0.658 4.619 3.960 0.003 0.000 0.296 221 G HA3 0.658 4.619 3.960 0.003 0.000 0.296 221 G C -1.399 173.863 174.900 0.603 0.000 1.304 221 G CA -0.969 44.302 45.100 0.285 0.000 0.941 221 G HN 0.544 nan 8.290 nan 0.000 0.475 222 I N 1.118 122.005 120.570 0.529 0.000 2.395 222 I HA 0.478 4.649 4.170 0.003 0.000 0.289 222 I C 0.701 176.915 176.117 0.161 0.000 1.023 222 I CA -0.386 61.106 61.300 0.320 0.000 1.350 222 I CB 1.623 39.742 38.000 0.197 0.000 1.409 222 I HN 0.528 nan 8.210 nan 0.000 0.507 223 A N 4.714 127.522 122.820 -0.020 0.000 2.340 223 A HA 0.891 5.212 4.320 0.003 0.000 0.331 223 A C -0.236 177.212 177.584 -0.225 0.000 1.140 223 A CA -0.394 51.462 52.037 -0.301 0.000 0.801 223 A CB 1.332 19.974 19.000 -0.598 0.000 1.234 223 A HN 0.724 nan 8.150 nan 0.000 0.469 224 T N -0.649 113.749 114.554 -0.260 0.000 2.883 224 T HA 0.718 5.069 4.350 0.003 0.000 0.301 224 T C -3.215 171.350 174.700 -0.225 0.000 1.158 224 T CA -1.878 60.103 62.100 -0.198 0.000 1.007 224 T CB 1.419 70.205 68.868 -0.137 0.000 1.186 224 T HN 0.308 nan 8.240 nan 0.000 0.499 225 P HA 0.181 nan 4.420 nan 0.000 0.268 225 P C -0.265 176.936 177.300 -0.164 0.000 1.208 225 P CA -0.472 62.513 63.100 -0.193 0.000 0.777 225 P CB 0.396 32.004 31.700 -0.154 0.000 0.875 226 K N 1.597 121.900 120.400 -0.163 0.000 2.489 226 K HA 0.146 4.467 4.320 0.003 0.000 0.278 226 K C 1.403 177.949 176.600 -0.090 0.000 1.000 226 K CA 1.149 57.363 56.287 -0.122 0.000 1.012 226 K CB -0.687 31.744 32.500 -0.114 0.000 0.903 226 K HN 0.853 nan 8.250 nan 0.000 0.485 227 G N 1.722 110.480 108.800 -0.070 0.000 2.225 227 G HA2 -0.284 3.678 3.960 0.003 0.000 0.267 227 G HA3 -0.284 3.678 3.960 0.003 0.000 0.267 227 G C 0.242 175.110 174.900 -0.055 0.000 1.024 227 G CA 0.798 45.867 45.100 -0.052 0.000 0.784 227 G HN 0.598 nan 8.290 nan 0.000 0.507 228 S N -0.439 115.220 115.700 -0.067 0.000 2.580 228 S HA 0.551 5.023 4.470 0.003 0.000 0.274 228 S C 1.824 176.393 174.600 -0.051 0.000 1.329 228 S CA 0.686 58.845 58.200 -0.069 0.000 1.036 228 S CB 0.934 64.079 63.200 -0.092 0.000 0.919 228 S HN 1.335 nan 8.310 nan 0.000 0.515 229 S N 4.372 120.043 115.700 -0.048 0.000 2.561 229 S HA 0.092 4.563 4.470 0.003 0.000 0.225 229 S C 1.396 175.982 174.600 -0.023 0.000 0.977 229 S CA 0.184 58.366 58.200 -0.030 0.000 0.926 229 S CB -0.398 62.786 63.200 -0.026 0.000 0.769 229 S HN 0.717 nan 8.310 nan 0.000 0.533 230 L N 0.797 121.993 121.223 -0.044 0.000 2.416 230 L HA 0.245 4.586 4.340 0.003 0.000 0.216 230 L C 2.751 179.620 176.870 -0.001 0.000 1.098 230 L CA 0.484 55.307 54.840 -0.028 0.000 0.840 230 L CB -0.968 41.031 42.059 -0.099 0.000 0.981 230 L HN 0.477 nan 8.230 nan 0.000 0.462 231 G N 1.059 109.847 108.800 -0.019 0.000 2.599 231 G HA2 -0.426 3.535 3.960 0.003 0.000 0.219 231 G HA3 -0.426 3.535 3.960 0.003 0.000 0.219 231 G C 1.284 176.195 174.900 0.017 0.000 1.193 231 G CA 1.581 46.676 45.100 -0.007 0.000 0.778 231 G HN 0.382 nan 8.290 nan 0.000 0.589 232 N N 1.013 119.723 118.700 0.016 0.000 2.043 232 N HA -0.022 4.720 4.740 0.003 0.000 0.193 232 N C 2.447 177.979 175.510 0.036 0.000 1.037 232 N CA 2.131 55.195 53.050 0.024 0.000 0.851 232 N CB -0.497 38.001 38.487 0.019 0.000 1.027 232 N HN 0.299 nan 8.380 nan 0.000 0.422 233 A N -0.044 122.804 122.820 0.048 0.000 1.883 233 A HA -0.102 4.220 4.320 0.003 0.000 0.217 233 A C 2.432 180.061 177.584 0.075 0.000 1.186 233 A CA 1.810 53.886 52.037 0.066 0.000 0.624 233 A CB -1.006 18.051 19.000 0.095 0.000 0.822 233 A HN 0.207 nan 8.150 nan 0.000 0.444 234 V N 0.636 120.601 119.914 0.085 0.000 2.407 234 V HA -0.265 3.857 4.120 0.003 0.000 0.248 234 V C 2.390 178.527 176.094 0.071 0.000 1.055 234 V CA 2.323 64.676 62.300 0.089 0.000 1.049 234 V CB -1.159 30.716 31.823 0.087 0.000 0.662 234 V HN 0.764 nan 8.190 nan 0.000 0.455 235 N N 0.231 118.967 118.700 0.061 0.000 2.084 235 N HA -0.132 4.610 4.740 0.003 0.000 0.190 235 N C 1.695 177.230 175.510 0.042 0.000 1.030 235 N CA 1.478 54.563 53.050 0.059 0.000 0.849 235 N CB -0.234 38.282 38.487 0.049 0.000 1.012 235 N HN 0.428 nan 8.380 nan 0.000 0.423 236 L N -0.326 120.915 121.223 0.029 0.000 2.083 236 L HA -0.070 4.272 4.340 0.003 0.000 0.209 236 L C 2.418 179.279 176.870 -0.015 0.000 1.083 236 L CA 1.105 55.950 54.840 0.009 0.000 0.752 236 L CB -0.665 41.399 42.059 0.009 0.000 0.899 236 L HN 0.259 nan 8.230 nan 0.000 0.433 237 A N -0.202 122.614 122.820 -0.007 0.000 1.902 237 A HA -0.133 4.188 4.320 0.003 0.000 0.217 237 A C 2.329 179.887 177.584 -0.044 0.000 1.181 237 A CA 1.597 53.603 52.037 -0.053 0.000 0.623 237 A CB -0.730 18.277 19.000 0.012 0.000 0.818 237 A HN 0.193 nan 8.150 nan 0.000 0.443 238 V N 0.191 120.117 119.914 0.020 0.000 2.407 238 V HA -0.238 3.883 4.120 0.003 0.000 0.248 238 V C 2.530 178.648 176.094 0.040 0.000 1.055 238 V CA 1.843 64.178 62.300 0.060 0.000 1.049 238 V CB -0.703 31.196 31.823 0.126 0.000 0.662 238 V HN 0.560 nan 8.190 nan 0.000 0.455 239 L N -0.241 120.993 121.223 0.018 0.000 2.056 239 L HA -0.169 4.173 4.340 0.003 0.000 0.207 239 L C 2.566 179.423 176.870 -0.021 0.000 1.078 239 L CA 1.833 56.677 54.840 0.007 0.000 0.749 239 L CB -0.631 41.430 42.059 0.003 0.000 0.901 239 L HN 0.306 nan 8.230 nan 0.000 0.433 240 K N 0.824 121.187 120.400 -0.061 0.000 2.057 240 K HA -0.170 4.152 4.320 0.003 0.000 0.207 240 K C 2.161 178.700 176.600 -0.101 0.000 1.049 240 K CA 1.227 57.451 56.287 -0.106 0.000 0.931 240 K CB -0.054 32.322 32.500 -0.206 0.000 0.714 240 K HN 0.205 nan 8.250 nan 0.000 0.440 241 L N 0.953 122.119 121.223 -0.094 0.000 2.046 241 L HA -0.205 4.136 4.340 0.003 0.000 0.208 241 L C 2.546 179.418 176.870 0.003 0.000 1.077 241 L CA 1.598 56.411 54.840 -0.046 0.000 0.747 241 L CB -0.683 41.365 42.059 -0.017 0.000 0.896 241 L HN 0.455 nan 8.230 nan 0.000 0.432 242 N N 0.135 118.848 118.700 0.020 0.000 2.084 242 N HA -0.219 4.523 4.740 0.003 0.000 0.190 242 N C 1.720 177.239 175.510 0.016 0.000 1.030 242 N CA 1.236 54.307 53.050 0.035 0.000 0.849 242 N CB 0.104 38.615 38.487 0.041 0.000 1.012 242 N HN 0.381 nan 8.380 nan 0.000 0.423 243 E N 0.226 120.427 120.200 0.000 0.000 2.153 243 E HA -0.181 4.171 4.350 0.003 0.000 0.194 243 E C 1.668 178.266 176.600 -0.003 0.000 0.988 243 E CA 0.884 57.281 56.400 -0.004 0.000 0.811 243 E CB 0.045 29.737 29.700 -0.013 0.000 0.746 243 E HN 0.519 nan 8.360 nan 0.000 0.466 244 Q N -0.874 118.922 119.800 -0.007 0.000 2.451 244 Q HA 0.034 4.376 4.340 0.003 0.000 0.206 244 Q C 1.108 177.116 176.000 0.014 0.000 0.947 244 Q CA 0.465 56.267 55.803 -0.000 0.000 0.937 244 Q CB 0.681 29.415 28.738 -0.006 0.000 1.025 244 Q HN 0.419 nan 8.270 nan 0.000 0.511 245 G N 0.450 109.262 108.800 0.020 0.000 2.179 245 G HA2 -0.283 3.679 3.960 0.003 0.000 0.260 245 G HA3 -0.283 3.679 3.960 0.003 0.000 0.260 245 G C 0.591 175.518 174.900 0.045 0.000 0.977 245 G CA 0.277 45.395 45.100 0.031 0.000 0.641 245 G HN 0.269 nan 8.290 nan 0.000 0.533 246 L N 0.186 121.434 121.223 0.042 0.000 2.201 246 L HA 0.208 4.550 4.340 0.003 0.000 0.212 246 L C 2.953 179.865 176.870 0.070 0.000 1.105 246 L CA 1.646 56.515 54.840 0.049 0.000 0.775 246 L CB -0.499 41.581 42.059 0.036 0.000 0.913 246 L HN 0.436 nan 8.230 nan 0.000 0.440 247 L N -1.062 120.216 121.223 0.091 0.000 2.056 247 L HA -0.176 4.166 4.340 0.003 0.000 0.207 247 L C 2.075 179.063 176.870 0.197 0.000 1.078 247 L CA 0.956 55.894 54.840 0.162 0.000 0.749 247 L CB -0.573 41.600 42.059 0.191 0.000 0.901 247 L HN 0.211 nan 8.230 nan 0.000 0.433 248 D N 0.086 120.566 120.400 0.132 0.000 2.144 248 D HA -0.179 4.463 4.640 0.003 0.000 0.200 248 D C 2.117 178.502 176.300 0.142 0.000 0.978 248 D CA 1.026 55.097 54.000 0.118 0.000 0.833 248 D CB 0.020 40.862 40.800 0.070 0.000 0.961 248 D HN 0.159 nan 8.370 nan 0.000 0.470 249 K N 0.081 120.554 120.400 0.122 0.000 2.057 249 K HA -0.136 4.186 4.320 0.003 0.000 0.207 249 K C 1.991 178.696 176.600 0.175 0.000 1.049 249 K CA 0.658 57.017 56.287 0.119 0.000 0.931 249 K CB -0.161 32.388 32.500 0.081 0.000 0.714 249 K HN 0.008 nan 8.250 nan 0.000 0.440 250 L N 1.822 123.166 121.223 0.202 0.000 2.046 250 L HA -0.154 4.187 4.340 0.003 0.000 0.208 250 L C 2.241 179.461 176.870 0.583 0.000 1.077 250 L CA 1.783 56.803 54.840 0.298 0.000 0.747 250 L CB -0.543 41.540 42.059 0.040 0.000 0.896 250 L HN 0.101 nan 8.230 nan 0.000 0.432 251 K N -0.120 120.603 120.400 0.539 0.000 2.025 251 K HA -0.216 4.106 4.320 0.003 0.000 0.207 251 K C 2.036 178.908 176.600 0.452 0.000 1.049 251 K CA 1.724 58.273 56.287 0.436 0.000 0.933 251 K CB -0.471 32.082 32.500 0.088 0.000 0.714 251 K HN 0.439 nan 8.250 nan 0.000 0.438 252 N N 1.240 120.156 118.700 0.359 0.000 2.166 252 N HA -0.176 4.565 4.740 0.003 0.000 0.186 252 N C 1.772 177.498 175.510 0.360 0.000 1.019 252 N CA 1.703 54.995 53.050 0.404 0.000 0.856 252 N CB -0.031 38.602 38.487 0.243 0.000 0.993 252 N HN 0.218 nan 8.380 nan 0.000 0.426 253 K N -0.895 119.655 120.400 0.251 0.000 2.025 253 K HA -0.119 4.203 4.320 0.003 0.000 0.207 253 K C 1.439 178.028 176.600 -0.018 0.000 1.049 253 K CA 1.502 57.813 56.287 0.039 0.000 0.933 253 K CB -0.285 32.144 32.500 -0.117 0.000 0.714 253 K HN 0.288 nan 8.250 nan 0.000 0.438 254 W N -0.870 120.626 121.300 0.328 0.000 2.770 254 W HA 0.031 4.693 4.660 0.004 0.000 0.256 254 W C 1.808 178.430 176.519 0.173 0.000 1.291 254 W CA -0.333 57.157 57.345 0.241 0.000 1.396 254 W CB 0.094 29.704 29.460 0.249 0.000 1.114 254 W HN 0.220 nan 8.180 nan 0.000 0.637 255 W N -2.308 119.088 121.300 0.160 0.000 2.644 255 W HA -0.024 4.638 4.660 0.002 0.000 0.279 255 W C 1.394 177.685 176.519 -0.381 0.000 1.164 255 W CA 0.836 58.115 57.345 -0.111 0.000 1.457 255 W CB -0.564 28.675 29.460 -0.369 0.000 1.087 255 W HN -0.094 nan 8.180 nan 0.000 0.573 256 Y N 0.183 120.692 120.300 0.348 0.000 2.382 256 Y HA -0.001 4.551 4.550 0.003 0.000 0.292 256 Y C 2.042 178.000 175.900 0.098 0.000 1.151 256 Y CA 0.502 58.714 58.100 0.186 0.000 1.198 256 Y CB -1.012 37.544 38.460 0.161 0.000 1.195 256 Y HN -0.286 nan 8.280 nan 0.000 0.530 257 D N 0.625 121.153 120.400 0.212 0.000 2.182 257 D HA -0.132 4.509 4.640 0.003 0.000 0.201 257 D C 1.078 177.390 176.300 0.020 0.000 0.986 257 D CA 1.473 55.522 54.000 0.082 0.000 0.847 257 D CB -0.164 40.645 40.800 0.015 0.000 0.942 257 D HN 0.309 nan 8.370 nan 0.000 0.467 258 K N 0.159 120.563 120.400 0.006 0.000 2.397 258 K HA 0.244 4.565 4.320 0.003 0.000 0.202 258 K C 0.949 177.552 176.600 0.005 0.000 1.022 258 K CA -0.286 55.990 56.287 -0.019 0.000 1.141 258 K CB 1.112 33.580 32.500 -0.053 0.000 0.857 258 K HN -0.014 nan 8.250 nan 0.000 0.514 259 G N 1.192 110.006 108.800 0.022 0.000 2.636 259 G HA2 -0.041 3.921 3.960 0.003 0.000 0.246 259 G HA3 -0.041 3.921 3.960 0.003 0.000 0.246 259 G C 0.075 174.969 174.900 -0.009 0.000 1.216 259 G CA -0.275 44.819 45.100 -0.010 0.000 0.854 259 G HN 0.263 nan 8.290 nan 0.000 0.572 260 E N -1.026 119.155 120.200 -0.033 0.000 2.601 260 E HA 0.165 4.517 4.350 0.003 0.000 0.219 260 E C 0.026 176.622 176.600 -0.006 0.000 0.964 260 E CA -0.302 56.085 56.400 -0.021 0.000 1.050 260 E CB 0.619 30.296 29.700 -0.039 0.000 1.068 260 E HN 0.349 nan 8.360 nan 0.000 0.496 261 c N 0.000 118.604 118.600 0.007 0.000 2.653 261 c HA 0.000 4.572 4.570 0.003 0.000 0.325 261 c CA 0.000 56.342 56.329 0.021 0.000 1.963 261 c CB 0.000 42.522 42.510 0.020 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568