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 3eb9_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFKPTISVHA TPQELSAAGC RKIVEIIEAS GSQQWPLSIA LAGGSTPKMT DATA SEQUENCE YARLHDEHLN LLREKRALRF FMGDERMVPA DSTDSNYNMA REVLLHDIPD DATA SEQUENCE DLVFPFDTSA VTPSAEATSA DAMRVAEAYG KQLASLLPLK SVGEAGPKVP DATA SEQUENCE VFDVVLLGLG SDGHTASIFP GSQAEKETDG KVVVSVGFPS ETMKPKVWRV DATA SEQUENCE TLSPATIMQA RNVIVLATGA EKKWVVDGIL ADTAHKAPVA RFLRGCEGNV DATA SEQUENCE SFLLDKEIAE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.717 174.600 0.196 0.000 1.055 2 S CA 0.000 58.270 58.200 0.116 0.000 1.107 2 S CB 0.000 63.267 63.200 0.111 0.000 0.593 3 F N 4.326 124.289 119.950 0.021 0.000 2.438 3 F HA 0.481 5.012 4.527 0.006 0.000 0.360 3 F C -0.208 175.608 175.800 0.026 0.000 1.118 3 F CA -0.525 57.491 58.000 0.027 0.000 1.164 3 F CB -0.263 38.753 39.000 0.026 0.000 1.131 3 F HN 0.205 nan 8.300 nan 0.000 0.527 4 K N 7.784 128.085 120.400 -0.164 0.000 2.499 4 K HA 0.379 4.702 4.320 0.005 0.000 0.215 4 K C -2.676 173.703 176.600 -0.368 0.000 1.041 4 K CA -1.503 54.631 56.287 -0.254 0.000 1.031 4 K CB 0.737 33.186 32.500 -0.085 0.000 1.479 4 K HN 0.337 nan 8.250 nan 0.000 0.518 5 P HA 0.229 nan 4.420 nan 0.000 0.287 5 P C -0.626 176.598 177.300 -0.127 0.000 1.279 5 P CA -0.570 62.326 63.100 -0.340 0.000 0.867 5 P CB 1.325 32.811 31.700 -0.355 0.000 1.127 6 T N 1.734 116.270 114.554 -0.030 0.000 2.817 6 T HA 0.443 4.796 4.350 0.005 0.000 0.293 6 T C 0.332 175.075 174.700 0.071 0.000 0.964 6 T CA -0.015 62.086 62.100 0.002 0.000 1.085 6 T CB -0.137 68.733 68.868 0.003 0.000 0.921 6 T HN 0.202 nan 8.240 nan 0.000 0.502 7 I N 3.184 123.779 120.570 0.040 0.000 2.466 7 I HA 0.450 4.623 4.170 0.005 0.000 0.289 7 I C 0.044 176.170 176.117 0.015 0.000 1.026 7 I CA -0.776 60.560 61.300 0.060 0.000 1.078 7 I CB 1.949 39.943 38.000 -0.011 0.000 1.249 7 I HN 0.624 nan 8.210 nan 0.000 0.429 8 S N 5.861 121.580 115.700 0.031 0.000 2.538 8 S HA 0.714 5.187 4.470 0.005 0.000 0.288 8 S C -0.834 173.604 174.600 -0.271 0.000 1.108 8 S CA -0.696 57.454 58.200 -0.084 0.000 0.971 8 S CB 2.138 65.350 63.200 0.020 0.000 1.041 8 S HN 0.523 nan 8.310 nan 0.000 0.483 9 V N 2.698 122.344 119.914 -0.445 0.000 2.547 9 V HA 0.708 4.830 4.120 0.005 0.000 0.299 9 V C -1.244 174.428 176.094 -0.704 0.000 1.040 9 V CA -0.360 61.678 62.300 -0.437 0.000 0.913 9 V CB 1.291 33.012 31.823 -0.171 0.000 0.992 9 V HN 1.051 nan 8.190 nan 0.000 0.449 10 H N 4.695 123.765 119.070 0.000 0.000 2.609 10 H HA 0.581 5.139 4.556 0.003 0.000 0.344 10 H C 0.762 176.089 175.328 -0.002 0.000 1.040 10 H CA -0.013 56.034 56.048 -0.001 0.000 1.216 10 H CB 2.152 31.913 29.762 -0.001 0.000 1.529 10 H HN 0.868 nan 8.280 nan 0.000 0.519 11 A N 3.332 126.200 122.820 0.081 0.000 1.865 11 A HA -0.126 4.196 4.320 0.005 0.000 0.217 11 A C 1.383 178.997 177.584 0.049 0.000 1.191 11 A CA 2.133 54.197 52.037 0.046 0.000 0.623 11 A CB -0.448 18.571 19.000 0.030 0.000 0.826 11 A HN 0.760 nan 8.150 nan 0.000 0.444 12 T N -5.432 109.157 114.554 0.057 0.000 2.870 12 T HA 0.554 4.907 4.350 0.005 0.000 0.277 12 T C -2.063 172.653 174.700 0.027 0.000 1.000 12 T CA -1.065 61.056 62.100 0.035 0.000 0.982 12 T CB 1.672 70.554 68.868 0.023 0.000 1.249 12 T HN 0.034 nan 8.240 nan 0.000 0.589 13 P HA 0.044 nan 4.420 nan 0.000 0.217 13 P C 1.156 178.440 177.300 -0.027 0.000 1.153 13 P CA 0.927 64.018 63.100 -0.016 0.000 0.843 13 P CB -0.001 31.689 31.700 -0.017 0.000 0.794 14 Q N 0.361 120.153 119.800 -0.014 0.000 2.297 14 Q HA -0.138 4.205 4.340 0.005 0.000 0.208 14 Q C 2.007 177.995 176.000 -0.020 0.000 0.981 14 Q CA 1.377 57.172 55.803 -0.013 0.000 0.876 14 Q CB -0.611 28.126 28.738 -0.002 0.000 0.921 14 Q HN 0.445 nan 8.270 nan 0.000 0.446 15 E N -0.019 120.171 120.200 -0.016 0.000 2.099 15 E HA 0.031 4.383 4.350 0.005 0.000 0.191 15 E C 1.741 178.249 176.600 -0.153 0.000 0.962 15 E CA 0.132 56.520 56.400 -0.019 0.000 0.826 15 E CB 0.039 29.778 29.700 0.064 0.000 0.788 15 E HN 0.270 nan 8.360 nan 0.000 0.461 16 L N 1.036 122.158 121.223 -0.168 0.000 2.027 16 L HA -0.180 4.163 4.340 0.005 0.000 0.206 16 L C 2.548 179.247 176.870 -0.285 0.000 1.074 16 L CA 1.656 56.278 54.840 -0.365 0.000 0.745 16 L CB -0.263 41.721 42.059 -0.125 0.000 0.898 16 L HN 0.181 nan 8.230 nan 0.000 0.433 17 S N -0.206 115.400 115.700 -0.157 0.000 2.382 17 S HA -0.167 4.306 4.470 0.005 0.000 0.228 17 S C 2.077 176.620 174.600 -0.094 0.000 1.027 17 S CA 0.899 59.028 58.200 -0.119 0.000 0.991 17 S CB -0.566 62.580 63.200 -0.090 0.000 0.823 17 S HN 0.481 nan 8.310 nan 0.000 0.469 18 A N 1.740 124.508 122.820 -0.087 0.000 1.930 18 A HA 0.361 4.684 4.320 0.005 0.000 0.217 18 A C 2.502 180.045 177.584 -0.068 0.000 1.175 18 A CA 1.644 53.654 52.037 -0.045 0.000 0.627 18 A CB -1.334 17.651 19.000 -0.024 0.000 0.815 18 A HN 0.923 nan 8.150 nan 0.000 0.443 19 A N -0.628 122.093 122.820 -0.166 0.000 1.970 19 A HA 0.251 4.574 4.320 0.005 0.000 0.216 19 A C 2.337 179.851 177.584 -0.118 0.000 1.170 19 A CA 1.553 53.492 52.037 -0.165 0.000 0.645 19 A CB -1.151 17.616 19.000 -0.389 0.000 0.816 19 A HN 0.643 nan 8.150 nan 0.000 0.447 20 G N -0.818 107.901 108.800 -0.135 0.000 2.418 20 G HA2 -0.301 3.662 3.960 0.005 0.000 0.217 20 G HA3 -0.301 3.662 3.960 0.005 0.000 0.217 20 G C 1.797 176.672 174.900 -0.042 0.000 1.158 20 G CA 1.355 46.405 45.100 -0.083 0.000 0.771 20 G HN 0.687 nan 8.290 nan 0.000 0.545 21 C N 0.105 119.385 119.300 -0.032 0.000 2.450 21 C HA 0.242 4.704 4.460 0.005 0.000 0.279 21 C C 2.733 177.676 174.990 -0.080 0.000 1.335 21 C CA 1.072 60.078 59.018 -0.021 0.000 1.749 21 C CB -0.861 26.901 27.740 0.037 0.000 1.963 21 C HN 0.469 nan 8.230 nan 0.000 0.501 22 R N 0.621 121.091 120.500 -0.049 0.000 2.092 22 R HA -0.111 4.232 4.340 0.005 0.000 0.231 22 R C 2.268 178.540 176.300 -0.048 0.000 1.119 22 R CA 1.632 57.705 56.100 -0.044 0.000 0.970 22 R CB -0.262 30.034 30.300 -0.006 0.000 0.864 22 R HN 0.397 nan 8.270 nan 0.000 0.440 23 K N 0.746 121.123 120.400 -0.039 0.000 2.097 23 K HA -0.027 4.295 4.320 0.005 0.000 0.205 23 K C 1.698 178.276 176.600 -0.037 0.000 1.050 23 K CA 1.373 57.643 56.287 -0.027 0.000 0.938 23 K CB -0.191 32.296 32.500 -0.021 0.000 0.718 23 K HN 0.221 nan 8.250 nan 0.000 0.442 24 I N -0.200 120.339 120.570 -0.051 0.000 2.202 24 I HA -0.235 3.938 4.170 0.005 0.000 0.242 24 I C 1.962 178.019 176.117 -0.100 0.000 1.091 24 I CA 0.823 62.087 61.300 -0.060 0.000 1.368 24 I CB -0.214 37.764 38.000 -0.038 0.000 1.058 24 I HN -0.128 nan 8.210 nan 0.000 0.410 25 V N 0.617 120.435 119.914 -0.160 0.000 2.392 25 V HA -0.300 3.822 4.120 0.005 0.000 0.249 25 V C 2.339 178.389 176.094 -0.073 0.000 1.059 25 V CA 1.918 64.106 62.300 -0.187 0.000 1.051 25 V CB -0.759 30.858 31.823 -0.343 0.000 0.658 25 V HN 0.436 nan 8.190 nan 0.000 0.455 26 E N -0.084 120.090 120.200 -0.043 0.000 2.051 26 E HA -0.185 4.168 4.350 0.005 0.000 0.192 26 E C 2.174 178.788 176.600 0.023 0.000 0.991 26 E CA 1.530 57.931 56.400 0.001 0.000 0.799 26 E CB -0.202 29.500 29.700 0.003 0.000 0.748 26 E HN 0.575 nan 8.360 nan 0.000 0.449 27 I N 0.766 121.342 120.570 0.010 0.000 2.226 27 I HA -0.277 3.895 4.170 0.005 0.000 0.245 27 I C 2.287 178.447 176.117 0.071 0.000 1.100 27 I CA 0.941 62.260 61.300 0.031 0.000 1.374 27 I CB -0.203 37.805 38.000 0.012 0.000 1.057 27 I HN 0.130 nan 8.210 nan 0.000 0.413 28 I N 0.673 121.262 120.570 0.032 0.000 2.127 28 I HA -0.308 3.865 4.170 0.005 0.000 0.241 28 I C 2.495 178.804 176.117 0.320 0.000 1.075 28 I CA 1.721 63.057 61.300 0.060 0.000 1.334 28 I CB -0.371 37.508 38.000 -0.202 0.000 1.040 28 I HN 0.250 nan 8.210 nan 0.000 0.405 29 E N 0.725 121.047 120.200 0.203 0.000 2.106 29 E HA -0.187 4.166 4.350 0.005 0.000 0.192 29 E C 2.303 179.013 176.600 0.183 0.000 0.984 29 E CA 1.188 57.738 56.400 0.250 0.000 0.806 29 E CB -0.201 29.590 29.700 0.151 0.000 0.750 29 E HN 0.515 nan 8.360 nan 0.000 0.458 30 A N 1.020 123.915 122.820 0.125 0.000 1.933 30 A HA -0.170 4.153 4.320 0.005 0.000 0.218 30 A C 2.320 179.955 177.584 0.086 0.000 1.175 30 A CA 1.555 53.642 52.037 0.083 0.000 0.628 30 A CB -0.381 18.654 19.000 0.059 0.000 0.814 30 A HN 0.110 nan 8.150 nan 0.000 0.444 31 S N -1.150 114.633 115.700 0.138 0.000 2.402 31 S HA 0.324 4.797 4.470 0.005 0.000 0.229 31 S C 1.191 175.807 174.600 0.026 0.000 1.021 31 S CA 0.876 59.144 58.200 0.114 0.000 0.974 31 S CB -0.658 62.662 63.200 0.199 0.000 0.800 31 S HN 1.816 nan 8.310 nan 0.000 0.484 32 G N 0.871 109.692 108.800 0.035 0.000 2.716 32 G HA2 -0.198 3.765 3.960 0.005 0.000 0.686 32 G HA3 -0.198 3.765 3.960 0.005 0.000 0.686 32 G C 0.628 174.998 174.900 -0.883 0.000 1.337 32 G CA -0.047 44.901 45.100 -0.254 0.000 0.829 32 G HN 0.604 nan 8.290 nan 0.000 0.599 33 S N -0.226 114.697 115.700 -1.295 0.000 2.419 33 S HA -0.182 4.291 4.470 0.005 0.000 0.235 33 S C 1.915 175.976 174.600 -0.898 0.000 1.019 33 S CA 2.007 59.098 58.200 -1.849 0.000 0.982 33 S CB -0.120 62.344 63.200 -1.226 0.000 0.789 33 S HN 0.734 nan 8.310 nan 0.000 0.490 34 Q N 0.782 120.275 119.800 -0.511 0.000 2.224 34 Q HA 0.020 4.363 4.340 0.005 0.000 0.203 34 Q C 2.042 177.939 176.000 -0.171 0.000 0.970 34 Q CA 1.069 56.718 55.803 -0.258 0.000 0.865 34 Q CB -0.372 28.261 28.738 -0.175 0.000 0.922 34 Q HN 0.672 nan 8.270 nan 0.000 0.445 35 Q N -1.149 118.532 119.800 -0.198 0.000 2.389 35 Q HA -0.046 4.296 4.340 0.005 0.000 0.204 35 Q C 0.206 176.291 176.000 0.141 0.000 0.944 35 Q CA 0.205 55.994 55.803 -0.024 0.000 0.908 35 Q CB 0.013 28.760 28.738 0.015 0.000 1.002 35 Q HN 0.289 nan 8.270 nan 0.000 0.493 36 W N 3.442 124.736 121.300 -0.009 0.000 2.150 36 W HA 0.272 4.934 4.660 0.002 0.000 0.341 36 W C -1.793 174.725 176.519 -0.002 0.000 1.276 36 W CA -2.643 54.697 57.345 -0.008 0.000 1.238 36 W CB -0.868 28.590 29.460 -0.003 0.000 1.128 36 W HN -0.080 nan 8.180 nan 0.000 0.581 37 P HA 0.271 nan 4.420 nan 0.000 0.279 37 P C -0.535 176.833 177.300 0.113 0.000 1.239 37 P CA -0.190 63.006 63.100 0.159 0.000 0.789 37 P CB 1.088 32.840 31.700 0.086 0.000 0.933 38 L N 1.919 123.169 121.223 0.046 0.000 2.350 38 L HA 0.252 4.595 4.340 0.005 0.000 0.275 38 L C 1.112 177.988 176.870 0.010 0.000 1.099 38 L CA -0.554 54.309 54.840 0.039 0.000 0.808 38 L CB 0.794 42.864 42.059 0.017 0.000 1.149 38 L HN 0.447 nan 8.230 nan 0.000 0.442 39 S N 3.398 119.138 115.700 0.066 0.000 2.523 39 S HA 0.598 5.071 4.470 0.005 0.000 0.275 39 S C -0.550 174.197 174.600 0.245 0.000 1.281 39 S CA -0.691 57.626 58.200 0.195 0.000 1.050 39 S CB 1.420 64.626 63.200 0.011 0.000 0.937 39 S HN 0.558 nan 8.310 nan 0.000 0.492 40 I N 2.061 122.796 120.570 0.275 0.000 2.533 40 I HA 0.666 4.838 4.170 0.005 0.000 0.290 40 I C -0.653 175.619 176.117 0.259 0.000 1.056 40 I CA -0.984 60.409 61.300 0.156 0.000 1.057 40 I CB 1.698 39.647 38.000 -0.084 0.000 1.240 40 I HN 0.879 nan 8.210 nan 0.000 0.423 41 A N 8.495 131.322 122.820 0.012 0.000 2.253 41 A HA 0.616 4.939 4.320 0.005 0.000 0.316 41 A C -0.582 177.021 177.584 0.031 0.000 1.327 41 A CA -0.560 51.422 52.037 -0.091 0.000 0.917 41 A CB 0.196 18.742 19.000 -0.757 0.000 1.162 41 A HN 0.728 nan 8.150 nan 0.000 0.535 42 L N 1.823 123.136 121.223 0.150 0.000 2.436 42 L HA 0.521 4.864 4.340 0.005 0.000 0.265 42 L C 0.866 177.858 176.870 0.203 0.000 1.168 42 L CA -0.298 54.653 54.840 0.184 0.000 0.815 42 L CB 1.054 43.180 42.059 0.112 0.000 1.109 42 L HN 0.736 nan 8.230 nan 0.000 0.462 43 A N 1.055 124.038 122.820 0.272 0.000 2.311 43 A HA 0.779 5.101 4.320 0.005 0.000 0.334 43 A C 0.116 177.846 177.584 0.244 0.000 1.139 43 A CA -0.072 52.082 52.037 0.195 0.000 0.830 43 A CB 1.272 20.336 19.000 0.107 0.000 1.234 43 A HN 0.764 nan 8.150 nan 0.000 0.483 44 G N -1.194 107.702 108.800 0.160 0.000 2.537 44 G HA2 0.692 4.655 3.960 0.005 0.000 0.297 44 G HA3 0.692 4.655 3.960 0.005 0.000 0.297 44 G C 0.369 175.305 174.900 0.061 0.000 1.310 44 G CA -0.181 45.000 45.100 0.135 0.000 1.027 44 G HN 2.274 nan 8.290 nan 0.000 0.505 45 G N -1.946 106.873 108.800 0.033 0.000 2.650 45 G HA2 0.234 4.196 3.960 0.005 0.000 0.686 45 G HA3 0.234 4.196 3.960 0.005 0.000 0.686 45 G C 0.920 175.789 174.900 -0.052 0.000 1.205 45 G CA 0.576 45.672 45.100 -0.006 0.000 0.781 45 G HN 1.840 nan 8.290 nan 0.000 0.648 46 S N -0.349 115.323 115.700 -0.046 0.000 2.383 46 S HA -0.139 4.334 4.470 0.005 0.000 0.229 46 S C 2.303 176.844 174.600 -0.099 0.000 1.030 46 S CA 2.874 61.037 58.200 -0.061 0.000 1.002 46 S CB -0.390 62.787 63.200 -0.038 0.000 0.829 46 S HN 1.234 nan 8.310 nan 0.000 0.467 47 T N 2.803 117.296 114.554 -0.102 0.000 2.770 47 T HA 0.084 4.437 4.350 0.005 0.000 0.263 47 T C -0.599 173.968 174.700 -0.222 0.000 1.039 47 T CA 1.278 63.302 62.100 -0.126 0.000 1.142 47 T CB -1.290 67.523 68.868 -0.092 0.000 0.868 47 T HN 0.408 nan 8.240 nan 0.000 0.435 48 P HA -0.035 nan 4.420 nan 0.000 0.217 48 P C 1.443 178.150 177.300 -0.989 0.000 1.150 48 P CA 0.996 63.751 63.100 -0.575 0.000 0.832 48 P CB -0.031 31.427 31.700 -0.403 0.000 0.787 49 K N -0.100 119.970 120.400 -0.549 0.000 2.074 49 K HA -0.185 4.138 4.320 0.005 0.000 0.209 49 K C 1.913 178.366 176.600 -0.245 0.000 1.048 49 K CA 1.885 57.969 56.287 -0.338 0.000 0.926 49 K CB -0.531 31.903 32.500 -0.110 0.000 0.713 49 K HN 0.062 nan 8.250 nan 0.000 0.444 50 M N 0.231 119.710 119.600 -0.202 0.000 2.213 50 M HA -0.134 4.349 4.480 0.005 0.000 0.263 50 M C 2.058 178.297 176.300 -0.102 0.000 1.062 50 M CA 1.735 56.966 55.300 -0.116 0.000 1.105 50 M CB -0.172 32.372 32.600 -0.093 0.000 1.385 50 M HN 0.201 nan 8.290 nan 0.000 0.417 51 T N -0.407 114.029 114.554 -0.196 0.000 2.777 51 T HA -0.128 4.225 4.350 0.005 0.000 0.266 51 T C 1.458 176.201 174.700 0.073 0.000 1.040 51 T CA 1.209 63.251 62.100 -0.098 0.000 1.141 51 T CB -0.266 68.511 68.868 -0.151 0.000 0.868 51 T HN 0.269 nan 8.240 nan 0.000 0.444 52 Y N 1.577 121.893 120.300 0.027 0.000 2.181 52 Y HA 0.120 4.672 4.550 0.004 0.000 0.288 52 Y C 2.736 178.660 175.900 0.040 0.000 1.146 52 Y CA -0.145 57.973 58.100 0.030 0.000 1.164 52 Y CB -1.487 36.970 38.460 -0.005 0.000 0.982 52 Y HN 0.202 nan 8.280 nan 0.000 0.515 53 A N 0.044 122.953 122.820 0.148 0.000 1.972 53 A HA -0.201 4.121 4.320 0.005 0.000 0.219 53 A C 2.373 180.048 177.584 0.151 0.000 1.169 53 A CA 1.713 53.811 52.037 0.102 0.000 0.635 53 A CB -0.600 18.420 19.000 0.033 0.000 0.810 53 A HN 0.372 nan 8.150 nan 0.000 0.446 54 R N -0.740 119.839 120.500 0.132 0.000 2.090 54 R HA 0.109 4.452 4.340 0.005 0.000 0.228 54 R C 1.963 178.392 176.300 0.215 0.000 1.110 54 R CA 0.970 57.154 56.100 0.140 0.000 0.973 54 R CB -0.336 30.029 30.300 0.110 0.000 0.869 54 R HN 0.539 nan 8.270 nan 0.000 0.440 55 L N -0.474 120.897 121.223 0.248 0.000 2.083 55 L HA -0.229 4.114 4.340 0.005 0.000 0.209 55 L C 2.634 179.630 176.870 0.211 0.000 1.083 55 L CA 1.350 56.361 54.840 0.284 0.000 0.752 55 L CB -0.691 41.504 42.059 0.226 0.000 0.899 55 L HN 0.405 nan 8.230 nan 0.000 0.433 56 H N 0.509 119.625 119.070 0.078 0.000 2.293 56 H HA -0.187 4.371 4.556 0.005 0.000 0.300 56 H C 1.495 176.829 175.328 0.011 0.000 1.082 56 H CA 2.126 58.184 56.048 0.017 0.000 1.308 56 H CB 0.207 29.978 29.762 0.015 0.000 1.375 56 H HN 0.306 nan 8.280 nan 0.000 0.495 57 D N -0.043 120.423 120.400 0.109 0.000 2.224 57 D HA -0.061 4.582 4.640 0.005 0.000 0.205 57 D C 1.767 178.014 176.300 -0.087 0.000 0.965 57 D CA 0.971 54.982 54.000 0.018 0.000 0.852 57 D CB 0.039 40.894 40.800 0.091 0.000 0.947 57 D HN 0.630 nan 8.370 nan 0.000 0.494 58 E N -1.087 119.043 120.200 -0.116 0.000 2.399 58 E HA 0.081 4.434 4.350 0.005 0.000 0.205 58 E C 0.461 176.688 176.600 -0.622 0.000 0.906 58 E CA 0.169 56.358 56.400 -0.352 0.000 0.998 58 E CB 0.648 30.105 29.700 -0.405 0.000 1.002 58 E HN 0.331 nan 8.360 nan 0.000 0.501 59 H N 0.103 119.160 119.070 -0.023 0.000 2.637 59 H HA 0.124 4.682 4.556 0.004 0.000 0.245 59 H C 1.128 176.427 175.328 -0.048 0.000 1.190 59 H CA -0.118 55.913 56.048 -0.029 0.000 0.934 59 H CB 0.852 30.605 29.762 -0.016 0.000 1.950 59 H HN 0.042 nan 8.280 nan 0.000 0.614 60 L N 1.274 122.475 121.223 -0.036 0.000 2.141 60 L HA -0.094 4.249 4.340 0.005 0.000 0.209 60 L C 2.032 178.880 176.870 -0.037 0.000 1.094 60 L CA 1.454 56.255 54.840 -0.065 0.000 0.763 60 L CB -0.436 41.518 42.059 -0.174 0.000 0.908 60 L HN 0.267 nan 8.230 nan 0.000 0.437 61 N N -0.095 118.587 118.700 -0.030 0.000 2.120 61 N HA -0.220 4.523 4.740 0.005 0.000 0.188 61 N C 1.980 177.492 175.510 0.004 0.000 1.024 61 N CA 1.705 54.749 53.050 -0.010 0.000 0.852 61 N CB -0.151 38.334 38.487 -0.005 0.000 1.003 61 N HN 0.428 nan 8.380 nan 0.000 0.424 62 L N 1.252 122.479 121.223 0.007 0.000 2.131 62 L HA -0.049 4.294 4.340 0.005 0.000 0.210 62 L C 2.100 178.903 176.870 -0.112 0.000 1.092 62 L CA 1.301 56.111 54.840 -0.050 0.000 0.759 62 L CB -0.301 41.728 42.059 -0.049 0.000 0.903 62 L HN 0.194 nan 8.230 nan 0.000 0.435 63 L N -1.564 119.634 121.223 -0.042 0.000 2.249 63 L HA 0.016 4.359 4.340 0.005 0.000 0.207 63 L C 2.598 179.478 176.870 0.015 0.000 1.090 63 L CA 0.716 55.553 54.840 -0.006 0.000 0.802 63 L CB -0.339 41.770 42.059 0.083 0.000 0.947 63 L HN 0.250 nan 8.230 nan 0.000 0.453 64 R N 0.479 120.980 120.500 0.001 0.000 2.015 64 R HA -0.028 4.315 4.340 0.005 0.000 0.212 64 R C 2.160 178.470 176.300 0.017 0.000 1.304 64 R CA 0.591 56.693 56.100 0.003 0.000 1.040 64 R CB 0.088 30.376 30.300 -0.021 0.000 0.915 64 R HN -0.003 nan 8.270 nan 0.000 0.465 65 E N 0.755 120.965 120.200 0.017 0.000 2.058 65 E HA -0.168 4.185 4.350 0.005 0.000 0.194 65 E C 1.745 178.383 176.600 0.065 0.000 0.997 65 E CA 1.731 58.152 56.400 0.034 0.000 0.801 65 E CB 0.121 29.839 29.700 0.030 0.000 0.746 65 E HN 0.232 nan 8.360 nan 0.000 0.450 66 K N -0.202 120.241 120.400 0.070 0.000 2.400 66 K HA 0.153 4.475 4.320 0.005 0.000 0.194 66 K C -0.306 176.376 176.600 0.136 0.000 1.033 66 K CA 0.027 56.400 56.287 0.142 0.000 1.021 66 K CB 0.230 32.836 32.500 0.177 0.000 0.808 66 K HN -0.015 nan 8.250 nan 0.000 0.505 67 R N -0.582 119.945 120.500 0.046 0.000 3.251 67 R HA -0.243 4.099 4.340 0.005 0.000 0.249 67 R C 0.736 177.017 176.300 -0.032 0.000 0.949 67 R CA 0.182 56.307 56.100 0.041 0.000 0.645 67 R CB -2.220 28.139 30.300 0.098 0.000 1.065 67 R HN 0.298 nan 8.270 nan 0.000 0.452 68 A N 0.286 122.922 122.820 -0.306 0.000 1.968 68 A HA 0.093 4.416 4.320 0.005 0.000 0.217 68 A C 0.978 178.270 177.584 -0.486 0.000 1.169 68 A CA 0.788 52.356 52.037 -0.782 0.000 0.638 68 A CB 0.320 18.570 19.000 -1.250 0.000 0.812 68 A HN 0.309 nan 8.150 nan 0.000 0.446 69 L N -1.080 119.943 121.223 -0.334 0.000 2.354 69 L HA 0.498 4.840 4.340 0.005 0.000 0.269 69 L C 0.083 176.752 176.870 -0.335 0.000 1.005 69 L CA -0.770 53.816 54.840 -0.424 0.000 0.819 69 L CB 1.983 43.536 42.059 -0.844 0.000 1.311 69 L HN 0.233 nan 8.230 nan 0.000 0.423 70 R N 1.739 122.089 120.500 -0.250 0.000 2.343 70 R HA 0.498 4.841 4.340 0.005 0.000 0.320 70 R C -1.551 174.626 176.300 -0.204 0.000 0.956 70 R CA -0.486 55.566 56.100 -0.079 0.000 0.836 70 R CB 0.860 31.228 30.300 0.114 0.000 1.151 70 R HN 0.341 nan 8.270 nan 0.000 0.450 71 F N 5.092 124.990 119.950 -0.087 0.000 2.411 71 F HA 0.417 4.947 4.527 0.005 0.000 0.350 71 F C -0.265 175.377 175.800 -0.262 0.000 1.114 71 F CA -0.113 57.845 58.000 -0.070 0.000 1.135 71 F CB 0.782 39.744 39.000 -0.064 0.000 1.120 71 F HN 0.372 nan 8.300 nan 0.000 0.495 72 F N 2.255 122.433 119.950 0.380 0.000 2.631 72 F HA 0.602 5.131 4.527 0.004 0.000 0.328 72 F C -0.308 175.655 175.800 0.271 0.000 1.067 72 F CA -1.258 56.970 58.000 0.380 0.000 0.969 72 F CB 1.387 40.655 39.000 0.447 0.000 1.332 72 F HN 0.068 nan 8.300 nan 0.000 0.490 73 M N 0.912 120.752 119.600 0.400 0.000 2.268 73 M HA 0.322 4.805 4.480 0.005 0.000 0.344 73 M C 0.965 177.438 176.300 0.288 0.000 1.106 73 M CA -0.435 55.029 55.300 0.273 0.000 1.010 73 M CB 0.956 33.712 32.600 0.260 0.000 1.649 73 M HN 0.839 nan 8.290 nan 0.000 0.443 74 G N 1.668 110.597 108.800 0.215 0.000 2.494 74 G HA2 -0.001 3.962 3.960 0.005 0.000 0.216 74 G HA3 -0.001 3.962 3.960 0.005 0.000 0.216 74 G C 0.178 175.224 174.900 0.244 0.000 1.140 74 G CA 0.351 45.535 45.100 0.140 0.000 0.801 74 G HN 0.770 nan 8.290 nan 0.000 0.536 75 D N -1.410 119.152 120.400 0.269 0.000 2.623 75 D HA 0.508 5.151 4.640 0.005 0.000 0.241 75 D C -1.598 174.759 176.300 0.096 0.000 1.241 75 D CA -0.588 53.505 54.000 0.154 0.000 0.788 75 D CB 2.367 43.214 40.800 0.078 0.000 1.413 75 D HN -0.051 nan 8.370 nan 0.000 0.429 76 E N -0.095 120.016 120.200 -0.150 0.000 2.392 76 E HA 0.511 4.864 4.350 0.005 0.000 0.279 76 E C -1.657 174.863 176.600 -0.133 0.000 0.964 76 E CA -0.543 55.780 56.400 -0.128 0.000 0.777 76 E CB 1.702 31.279 29.700 -0.205 0.000 1.249 76 E HN 0.320 nan 8.360 nan 0.000 0.449 77 R N 2.226 122.704 120.500 -0.038 0.000 2.357 77 R HA 0.413 4.756 4.340 0.005 0.000 0.296 77 R C -0.041 176.254 176.300 -0.009 0.000 1.052 77 R CA -0.327 55.762 56.100 -0.019 0.000 0.988 77 R CB 0.585 30.886 30.300 0.001 0.000 1.025 77 R HN 0.489 nan 8.270 nan 0.000 0.469 78 M N 4.203 123.817 119.600 0.023 0.000 3.442 78 M HA 0.122 4.605 4.480 0.005 0.000 0.232 78 M C -0.619 175.717 176.300 0.061 0.000 1.508 78 M CA 0.073 55.401 55.300 0.047 0.000 1.647 78 M CB -1.026 31.639 32.600 0.108 0.000 1.126 78 M HN 0.424 nan 8.290 nan 0.000 0.557 79 V N 0.210 120.153 119.914 0.048 0.000 3.130 79 V HA 0.778 4.901 4.120 0.005 0.000 0.310 79 V C -2.884 173.244 176.094 0.057 0.000 1.158 79 V CA -2.512 59.819 62.300 0.052 0.000 1.029 79 V CB 1.782 33.632 31.823 0.045 0.000 1.057 79 V HN 0.270 nan 8.190 nan 0.000 0.436 80 P HA 0.242 nan 4.420 nan 0.000 0.268 80 P C 0.798 178.148 177.300 0.084 0.000 1.208 80 P CA 0.687 63.824 63.100 0.062 0.000 0.777 80 P CB 0.745 32.475 31.700 0.051 0.000 0.875 81 A N 2.737 125.623 122.820 0.110 0.000 1.978 81 A HA -0.219 4.104 4.320 0.005 0.000 0.220 81 A C 1.336 178.997 177.584 0.129 0.000 1.170 81 A CA 2.162 54.307 52.037 0.179 0.000 0.636 81 A CB -1.405 17.749 19.000 0.257 0.000 0.810 81 A HN 0.688 nan 8.150 nan 0.000 0.448 82 D N -0.643 119.805 120.400 0.080 0.000 2.363 82 D HA 0.123 4.766 4.640 0.005 0.000 0.226 82 D C 0.877 177.194 176.300 0.028 0.000 1.020 82 D CA 0.612 54.637 54.000 0.041 0.000 0.892 82 D CB -0.281 40.538 40.800 0.032 0.000 0.900 82 D HN 0.241 nan 8.370 nan 0.000 0.531 83 S N 0.056 115.781 115.700 0.041 0.000 2.564 83 S HA 0.149 4.622 4.470 0.005 0.000 0.278 83 S C 1.665 176.278 174.600 0.022 0.000 1.333 83 S CA -0.121 58.097 58.200 0.030 0.000 1.048 83 S CB 0.858 64.080 63.200 0.037 0.000 0.900 83 S HN 0.333 nan 8.310 nan 0.000 0.505 84 T N 1.037 115.598 114.554 0.012 0.000 3.007 84 T HA -0.040 4.313 4.350 0.005 0.000 0.270 84 T C 0.813 175.521 174.700 0.013 0.000 1.107 84 T CA 1.110 63.213 62.100 0.005 0.000 1.118 84 T CB -0.256 68.612 68.868 -0.000 0.000 0.889 84 T HN 0.601 nan 8.240 nan 0.000 0.506 85 D N 1.323 121.734 120.400 0.018 0.000 2.348 85 D HA 0.119 4.762 4.640 0.005 0.000 0.211 85 D C 0.748 177.069 176.300 0.035 0.000 0.998 85 D CA 0.221 54.233 54.000 0.020 0.000 0.873 85 D CB 0.085 40.892 40.800 0.011 0.000 0.925 85 D HN 0.457 nan 8.370 nan 0.000 0.524 86 S N 0.882 116.611 115.700 0.049 0.000 2.510 86 S HA 0.045 4.518 4.470 0.005 0.000 0.279 86 S C 1.308 175.964 174.600 0.093 0.000 1.284 86 S CA -0.576 57.673 58.200 0.081 0.000 1.059 86 S CB 0.543 63.806 63.200 0.104 0.000 0.901 86 S HN -0.020 nan 8.310 nan 0.000 0.491 87 N N 3.550 122.323 118.700 0.122 0.000 2.166 87 N HA -0.133 4.609 4.740 0.005 0.000 0.186 87 N C 1.244 176.855 175.510 0.169 0.000 1.019 87 N CA 1.399 54.534 53.050 0.143 0.000 0.856 87 N CB -0.642 37.945 38.487 0.166 0.000 0.993 87 N HN 0.870 nan 8.380 nan 0.000 0.426 88 Y N 2.047 122.395 120.300 0.081 0.000 2.242 88 Y HA -0.053 4.500 4.550 0.004 0.000 0.291 88 Y C 2.098 178.017 175.900 0.032 0.000 1.137 88 Y CA 1.272 59.407 58.100 0.057 0.000 1.181 88 Y CB -0.582 37.918 38.460 0.068 0.000 0.989 88 Y HN 0.099 nan 8.280 nan 0.000 0.527 89 N N 0.114 118.756 118.700 -0.096 0.000 2.104 89 N HA -0.232 4.511 4.740 0.005 0.000 0.190 89 N C 2.069 177.484 175.510 -0.159 0.000 1.024 89 N CA 1.719 54.663 53.050 -0.175 0.000 0.853 89 N CB -0.288 38.180 38.487 -0.032 0.000 1.008 89 N HN 0.452 nan 8.380 nan 0.000 0.424 90 M N 1.402 120.965 119.600 -0.062 0.000 2.059 90 M HA -0.113 4.370 4.480 0.005 0.000 0.259 90 M C 2.172 178.456 176.300 -0.027 0.000 1.072 90 M CA 1.775 57.062 55.300 -0.021 0.000 1.117 90 M CB -1.050 31.576 32.600 0.043 0.000 1.320 90 M HN 0.194 nan 8.290 nan 0.000 0.408 91 A N 0.468 123.277 122.820 -0.018 0.000 1.940 91 A HA -0.222 4.101 4.320 0.005 0.000 0.219 91 A C 2.338 179.790 177.584 -0.221 0.000 1.176 91 A CA 1.936 53.935 52.037 -0.063 0.000 0.631 91 A CB -0.856 18.070 19.000 -0.123 0.000 0.814 91 A HN 0.659 nan 8.150 nan 0.000 0.446 92 R N -0.391 119.878 120.500 -0.385 0.000 2.070 92 R HA -0.172 4.171 4.340 0.005 0.000 0.233 92 R C 2.138 178.376 176.300 -0.104 0.000 1.137 92 R CA 1.847 57.711 56.100 -0.394 0.000 0.945 92 R CB -0.331 29.559 30.300 -0.684 0.000 0.845 92 R HN 0.698 nan 8.270 nan 0.000 0.430 93 E N -0.348 119.782 120.200 -0.117 0.000 2.058 93 E HA -0.194 4.159 4.350 0.005 0.000 0.194 93 E C 1.875 178.460 176.600 -0.025 0.000 0.997 93 E CA 1.898 58.248 56.400 -0.084 0.000 0.801 93 E CB 0.052 29.690 29.700 -0.103 0.000 0.746 93 E HN 0.379 nan 8.360 nan 0.000 0.450 94 V N -1.460 118.440 119.914 -0.023 0.000 3.052 94 V HA 0.038 4.161 4.120 0.005 0.000 0.254 94 V C 1.535 177.559 176.094 -0.117 0.000 1.100 94 V CA 1.037 63.301 62.300 -0.060 0.000 1.112 94 V CB 0.447 32.261 31.823 -0.015 0.000 0.738 94 V HN 0.225 nan 8.190 nan 0.000 0.469 95 L N -1.509 119.646 121.223 -0.113 0.000 2.437 95 L HA 0.439 4.782 4.340 0.005 0.000 0.188 95 L C 1.802 178.410 176.870 -0.437 0.000 1.123 95 L CA 0.894 55.605 54.840 -0.215 0.000 0.981 95 L CB -0.230 41.727 42.059 -0.170 0.000 1.935 95 L HN 0.092 nan 8.230 nan 0.000 0.494 96 L N 2.098 123.070 121.223 -0.417 0.000 2.263 96 L HA -0.214 4.129 4.340 0.005 0.000 0.216 96 L C 2.619 179.292 176.870 -0.329 0.000 1.111 96 L CA 1.543 56.127 54.840 -0.427 0.000 0.773 96 L CB -1.242 40.590 42.059 -0.377 0.000 0.906 96 L HN 0.585 nan 8.230 nan 0.000 0.439 97 H N -1.313 117.665 119.070 -0.154 0.000 2.489 97 H HA -0.140 4.419 4.556 0.005 0.000 0.295 97 H C 0.751 176.049 175.328 -0.049 0.000 1.082 97 H CA 1.247 57.238 56.048 -0.095 0.000 1.295 97 H CB -0.327 29.383 29.762 -0.087 0.000 1.380 97 H HN 0.390 nan 8.280 nan 0.000 0.548 98 D N 0.717 120.778 120.400 -0.566 0.000 2.349 98 D HA 0.139 4.782 4.640 0.005 0.000 0.214 98 D C 0.441 176.637 176.300 -0.172 0.000 1.063 98 D CA -0.069 53.775 54.000 -0.260 0.000 0.847 98 D CB 0.567 41.218 40.800 -0.248 0.000 0.933 98 D HN 0.251 nan 8.370 nan 0.000 0.513 99 I N 2.068 122.518 120.570 -0.199 0.000 2.396 99 I HA 0.227 4.400 4.170 0.005 0.000 0.292 99 I C -2.069 174.002 176.117 -0.078 0.000 0.999 99 I CA -3.012 58.209 61.300 -0.133 0.000 1.310 99 I CB 0.508 38.378 38.000 -0.217 0.000 1.404 99 I HN -0.357 nan 8.210 nan 0.000 0.496 100 P HA 0.009 nan 4.420 nan 0.000 0.262 100 P C 0.383 177.647 177.300 -0.060 0.000 1.182 100 P CA 0.132 63.214 63.100 -0.030 0.000 0.761 100 P CB 0.620 32.319 31.700 -0.001 0.000 0.795 101 D N 2.003 122.357 120.400 -0.076 0.000 2.182 101 D HA -0.181 4.462 4.640 0.005 0.000 0.201 101 D C 1.187 177.353 176.300 -0.224 0.000 0.986 101 D CA 1.362 55.283 54.000 -0.132 0.000 0.847 101 D CB -0.356 40.385 40.800 -0.098 0.000 0.942 101 D HN 0.561 nan 8.370 nan 0.000 0.467 102 D N 0.228 120.544 120.400 -0.140 0.000 2.378 102 D HA -0.119 4.524 4.640 0.005 0.000 0.227 102 D C 1.384 177.633 176.300 -0.086 0.000 1.012 102 D CA 0.182 54.107 54.000 -0.125 0.000 0.905 102 D CB -0.280 40.515 40.800 -0.009 0.000 0.895 102 D HN 0.273 nan 8.370 nan 0.000 0.532 103 L N 0.217 121.381 121.223 -0.100 0.000 3.014 103 L HA 0.265 4.607 4.340 0.005 0.000 0.263 103 L C -0.484 176.387 176.870 0.001 0.000 1.207 103 L CA -0.278 54.594 54.840 0.054 0.000 1.017 103 L CB 1.306 43.440 42.059 0.124 0.000 1.360 103 L HN -0.199 nan 8.230 nan 0.000 0.560 104 V N -0.016 119.668 119.914 -0.383 0.000 2.525 104 V HA 0.391 4.514 4.120 0.005 0.000 0.299 104 V C -1.032 174.606 176.094 -0.760 0.000 1.034 104 V CA -0.286 61.830 62.300 -0.307 0.000 0.863 104 V CB 1.894 33.624 31.823 -0.155 0.000 0.999 104 V HN 0.014 nan 8.190 nan 0.000 0.423 105 F N 6.517 126.324 119.950 -0.238 0.000 2.564 105 F HA 0.473 5.002 4.527 0.004 0.000 0.368 105 F C -2.123 173.614 175.800 -0.105 0.000 1.127 105 F CA -2.143 55.739 58.000 -0.196 0.000 1.170 105 F CB 1.551 40.359 39.000 -0.320 0.000 1.397 105 F HN 0.314 nan 8.300 nan 0.000 0.493 106 P HA 0.164 nan 4.420 nan 0.000 0.274 106 P C -0.224 176.969 177.300 -0.178 0.000 1.256 106 P CA -0.259 62.594 63.100 -0.412 0.000 0.795 106 P CB 1.024 32.037 31.700 -1.145 0.000 1.038 107 F N -0.034 119.742 119.950 -0.290 0.000 2.450 107 F HA 0.063 4.592 4.527 0.005 0.000 0.339 107 F C 1.552 177.292 175.800 -0.101 0.000 1.146 107 F CA 0.495 58.315 58.000 -0.301 0.000 1.267 107 F CB 0.107 38.904 39.000 -0.338 0.000 1.178 107 F HN 0.217 nan 8.300 nan 0.000 0.585 108 D N 1.093 121.616 120.400 0.204 0.000 2.494 108 D HA 0.064 4.707 4.640 0.005 0.000 0.217 108 D C 0.686 177.051 176.300 0.108 0.000 1.153 108 D CA -0.147 53.929 54.000 0.126 0.000 0.954 108 D CB 0.027 40.908 40.800 0.134 0.000 1.034 108 D HN 0.555 nan 8.370 nan 0.000 0.518 109 T N -1.018 113.586 114.554 0.083 0.000 3.235 109 T HA -0.032 4.321 4.350 0.005 0.000 0.251 109 T C 1.754 176.486 174.700 0.054 0.000 1.060 109 T CA 0.205 62.343 62.100 0.064 0.000 0.949 109 T CB -0.250 68.653 68.868 0.059 0.000 1.020 109 T HN 0.189 nan 8.240 nan 0.000 0.564 110 S N 1.331 117.063 115.700 0.053 0.000 2.440 110 S HA -0.040 4.433 4.470 0.005 0.000 0.240 110 S C 2.137 176.760 174.600 0.038 0.000 1.014 110 S CA 0.631 58.858 58.200 0.044 0.000 0.980 110 S CB -0.630 62.594 63.200 0.041 0.000 0.775 110 S HN 0.702 nan 8.310 nan 0.000 0.499 111 A N 0.686 123.529 122.820 0.038 0.000 2.169 111 A HA 0.466 4.788 4.320 0.005 0.000 0.212 111 A C 0.788 178.389 177.584 0.029 0.000 1.153 111 A CA 0.081 52.136 52.037 0.030 0.000 0.756 111 A CB -0.165 18.852 19.000 0.027 0.000 0.813 111 A HN 0.411 nan 8.150 nan 0.000 0.471 112 V N 2.202 122.137 119.914 0.035 0.000 2.432 112 V HA 0.395 4.517 4.120 0.005 0.000 0.271 112 V C 0.626 176.742 176.094 0.037 0.000 1.046 112 V CA 0.251 62.574 62.300 0.037 0.000 0.945 112 V CB 0.556 32.405 31.823 0.044 0.000 0.992 112 V HN 0.541 nan 8.190 nan 0.000 0.471 113 T N 2.806 117.380 114.554 0.033 0.000 2.940 113 T HA 0.540 4.892 4.350 0.005 0.000 0.288 113 T C -2.197 172.522 174.700 0.032 0.000 1.045 113 T CA -2.157 59.961 62.100 0.030 0.000 1.018 113 T CB 2.106 70.989 68.868 0.025 0.000 1.151 113 T HN 0.363 nan 8.240 nan 0.000 0.529 114 P HA 0.088 nan 4.420 nan 0.000 0.242 114 P C 1.279 178.594 177.300 0.025 0.000 1.197 114 P CA 0.334 63.451 63.100 0.027 0.000 0.765 114 P CB -0.043 31.670 31.700 0.023 0.000 0.936 115 S N -1.414 114.301 115.700 0.024 0.000 2.528 115 S HA 0.371 4.844 4.470 0.005 0.000 0.219 115 S C 0.802 175.416 174.600 0.023 0.000 0.985 115 S CA 0.152 58.365 58.200 0.021 0.000 0.914 115 S CB -0.160 63.050 63.200 0.017 0.000 0.776 115 S HN 0.081 nan 8.310 nan 0.000 0.526 116 A N 0.607 123.444 122.820 0.029 0.000 2.491 116 A HA 0.524 4.847 4.320 0.005 0.000 0.293 116 A C -0.688 176.924 177.584 0.046 0.000 1.047 116 A CA -0.638 51.419 52.037 0.032 0.000 0.735 116 A CB 0.942 19.956 19.000 0.024 0.000 1.281 116 A HN 0.234 nan 8.150 nan 0.000 0.398 117 E N 1.321 121.557 120.200 0.060 0.000 2.414 117 E HA 0.341 4.694 4.350 0.005 0.000 0.263 117 E C 0.743 177.404 176.600 0.101 0.000 1.000 117 E CA 0.310 56.767 56.400 0.094 0.000 0.914 117 E CB 1.072 30.842 29.700 0.116 0.000 0.948 117 E HN 0.836 nan 8.360 nan 0.000 0.444 118 A N 3.291 126.188 122.820 0.128 0.000 2.425 118 A HA 0.223 4.546 4.320 0.005 0.000 0.242 118 A C 0.535 178.199 177.584 0.133 0.000 1.077 118 A CA 0.074 52.173 52.037 0.104 0.000 0.781 118 A CB 0.412 19.484 19.000 0.119 0.000 1.020 118 A HN 0.680 nan 8.150 nan 0.000 0.494 119 T N -2.117 112.393 114.554 -0.073 0.000 2.841 119 T HA 0.472 4.825 4.350 0.005 0.000 0.276 119 T C 1.339 175.523 174.700 -0.860 0.000 1.003 119 T CA 0.219 62.100 62.100 -0.366 0.000 0.995 119 T CB 0.809 69.526 68.868 -0.250 0.000 1.260 119 T HN 1.325 nan 8.240 nan 0.000 0.581 120 S N 0.143 114.954 115.700 -1.481 0.000 2.419 120 S HA -0.034 4.439 4.470 0.005 0.000 0.233 120 S C 2.343 176.594 174.600 -0.582 0.000 1.016 120 S CA 0.870 58.230 58.200 -1.400 0.000 0.974 120 S CB -1.240 61.038 63.200 -1.536 0.000 0.786 120 S HN 1.058 nan 8.310 nan 0.000 0.492 121 A N 2.243 124.819 122.820 -0.407 0.000 1.930 121 A HA -0.087 4.235 4.320 0.005 0.000 0.217 121 A C 1.999 179.488 177.584 -0.159 0.000 1.175 121 A CA 1.549 53.454 52.037 -0.220 0.000 0.627 121 A CB -0.691 18.213 19.000 -0.159 0.000 0.815 121 A HN 0.578 nan 8.150 nan 0.000 0.443 122 D N 0.206 120.507 120.400 -0.166 0.000 2.097 122 D HA -0.037 4.606 4.640 0.005 0.000 0.197 122 D C 2.304 178.560 176.300 -0.073 0.000 0.984 122 D CA 1.428 55.375 54.000 -0.089 0.000 0.826 122 D CB -0.469 40.293 40.800 -0.062 0.000 0.973 122 D HN 0.408 nan 8.370 nan 0.000 0.460 123 A N 1.317 124.069 122.820 -0.114 0.000 1.908 123 A HA -0.200 4.122 4.320 0.005 0.000 0.218 123 A C 2.307 179.866 177.584 -0.042 0.000 1.181 123 A CA 1.558 53.562 52.037 -0.055 0.000 0.627 123 A CB -0.633 18.365 19.000 -0.005 0.000 0.818 123 A HN 0.152 nan 8.150 nan 0.000 0.445 124 M N -1.540 118.014 119.600 -0.077 0.000 2.159 124 M HA -0.134 4.348 4.480 0.005 0.000 0.263 124 M C 2.437 178.742 176.300 0.008 0.000 1.063 124 M CA 1.712 56.993 55.300 -0.032 0.000 1.110 124 M CB -0.378 32.184 32.600 -0.063 0.000 1.374 124 M HN 0.486 nan 8.290 nan 0.000 0.411 125 R N 0.530 121.029 120.500 -0.002 0.000 2.073 125 R HA -0.115 4.228 4.340 0.005 0.000 0.234 125 R C 1.937 178.278 176.300 0.068 0.000 1.134 125 R CA 1.491 57.606 56.100 0.025 0.000 0.952 125 R CB -0.280 30.026 30.300 0.010 0.000 0.850 125 R HN 0.218 nan 8.270 nan 0.000 0.433 126 V N 1.333 121.287 119.914 0.067 0.000 2.343 126 V HA -0.235 3.888 4.120 0.005 0.000 0.247 126 V C 2.574 178.803 176.094 0.225 0.000 1.051 126 V CA 1.888 64.264 62.300 0.128 0.000 1.036 126 V CB -0.778 31.087 31.823 0.070 0.000 0.654 126 V HN 0.523 nan 8.190 nan 0.000 0.451 127 A N 0.408 123.325 122.820 0.163 0.000 1.883 127 A HA -0.290 4.033 4.320 0.005 0.000 0.217 127 A C 2.230 179.959 177.584 0.242 0.000 1.186 127 A CA 2.177 54.355 52.037 0.235 0.000 0.624 127 A CB -0.533 18.550 19.000 0.138 0.000 0.822 127 A HN 0.667 nan 8.150 nan 0.000 0.444 128 E N 0.165 120.457 120.200 0.153 0.000 2.106 128 E HA -0.024 4.328 4.350 0.005 0.000 0.192 128 E C 1.869 178.545 176.600 0.127 0.000 0.984 128 E CA 1.554 58.024 56.400 0.116 0.000 0.806 128 E CB -0.378 29.364 29.700 0.070 0.000 0.750 128 E HN 0.457 nan 8.360 nan 0.000 0.458 129 A N -0.286 122.630 122.820 0.159 0.000 1.897 129 A HA -0.117 4.206 4.320 0.005 0.000 0.215 129 A C 2.112 179.818 177.584 0.204 0.000 1.181 129 A CA 1.295 53.426 52.037 0.156 0.000 0.620 129 A CB -0.982 18.115 19.000 0.162 0.000 0.821 129 A HN 0.490 nan 8.150 nan 0.000 0.443 130 Y N 0.880 121.264 120.300 0.139 0.000 2.145 130 Y HA -0.081 4.471 4.550 0.004 0.000 0.286 130 Y C 2.606 178.536 175.900 0.050 0.000 1.145 130 Y CA 1.172 59.328 58.100 0.094 0.000 1.148 130 Y CB -0.903 37.649 38.460 0.153 0.000 0.981 130 Y HN 0.262 nan 8.280 nan 0.000 0.507 131 G N -0.158 108.741 108.800 0.166 0.000 2.469 131 G HA2 -0.286 3.677 3.960 0.005 0.000 0.219 131 G HA3 -0.286 3.677 3.960 0.005 0.000 0.219 131 G C 1.791 176.662 174.900 -0.047 0.000 1.150 131 G CA 1.101 46.227 45.100 0.044 0.000 0.763 131 G HN 0.348 nan 8.290 nan 0.000 0.561 132 K N -0.122 120.268 120.400 -0.016 0.000 2.026 132 K HA -0.070 4.253 4.320 0.005 0.000 0.208 132 K C 2.718 179.260 176.600 -0.097 0.000 1.048 132 K CA 1.202 57.465 56.287 -0.041 0.000 0.929 132 K CB -0.231 32.268 32.500 -0.003 0.000 0.713 132 K HN 0.344 nan 8.250 nan 0.000 0.439 133 Q N 0.727 120.455 119.800 -0.120 0.000 2.096 133 Q HA -0.130 4.213 4.340 0.005 0.000 0.204 133 Q C 2.256 178.069 176.000 -0.312 0.000 0.982 133 Q CA 1.185 56.877 55.803 -0.184 0.000 0.850 133 Q CB -0.141 28.480 28.738 -0.195 0.000 0.901 133 Q HN 0.330 nan 8.270 nan 0.000 0.422 134 L N -0.113 120.862 121.223 -0.412 0.000 2.046 134 L HA -0.184 4.159 4.340 0.005 0.000 0.208 134 L C 2.453 179.092 176.870 -0.385 0.000 1.077 134 L CA 1.032 55.565 54.840 -0.513 0.000 0.747 134 L CB -0.613 41.133 42.059 -0.521 0.000 0.896 134 L HN 0.186 nan 8.230 nan 0.000 0.432 135 A N -0.100 122.568 122.820 -0.253 0.000 2.067 135 A HA -0.156 4.166 4.320 0.005 0.000 0.219 135 A C 2.475 179.957 177.584 -0.169 0.000 1.158 135 A CA 1.701 53.624 52.037 -0.190 0.000 0.661 135 A CB -0.426 18.498 19.000 -0.125 0.000 0.801 135 A HN 0.532 nan 8.150 nan 0.000 0.452 136 S N -1.023 114.577 115.700 -0.166 0.000 2.458 136 S HA 0.158 4.631 4.470 0.005 0.000 0.223 136 S C 1.662 176.171 174.600 -0.152 0.000 1.019 136 S CA 0.776 58.898 58.200 -0.129 0.000 0.937 136 S CB -0.310 62.833 63.200 -0.096 0.000 0.788 136 S HN 0.404 nan 8.310 nan 0.000 0.511 137 L N 0.331 121.421 121.223 -0.223 0.000 2.298 137 L HA 0.422 4.765 4.340 0.005 0.000 0.209 137 L C 0.465 177.179 176.870 -0.261 0.000 1.084 137 L CA 0.305 55.005 54.840 -0.234 0.000 0.816 137 L CB -0.004 41.874 42.059 -0.303 0.000 0.967 137 L HN 0.237 nan 8.230 nan 0.000 0.460 138 L N -0.442 120.570 121.223 -0.352 0.000 2.334 138 L HA 0.453 4.796 4.340 0.005 0.000 0.270 138 L C -2.306 174.407 176.870 -0.263 0.000 1.018 138 L CA -2.156 52.459 54.840 -0.375 0.000 0.811 138 L CB 0.748 42.429 42.059 -0.630 0.000 1.271 138 L HN -0.229 nan 8.230 nan 0.000 0.443 139 P HA 0.224 nan 4.420 nan 0.000 0.271 139 P C -1.044 176.162 177.300 -0.157 0.000 1.218 139 P CA -0.067 62.943 63.100 -0.151 0.000 0.780 139 P CB 0.544 32.175 31.700 -0.116 0.000 0.901 140 L N 2.225 123.378 121.223 -0.117 0.000 2.322 140 L HA 0.573 4.915 4.340 0.005 0.000 0.281 140 L C 0.343 177.170 176.870 -0.071 0.000 1.014 140 L CA -0.871 53.908 54.840 -0.102 0.000 0.815 140 L CB 1.537 43.542 42.059 -0.091 0.000 1.247 140 L HN 0.217 nan 8.230 nan 0.000 0.421 141 K N 1.407 121.772 120.400 -0.059 0.000 2.324 141 K HA 0.430 4.753 4.320 0.005 0.000 0.253 141 K C -0.668 175.916 176.600 -0.027 0.000 0.932 141 K CA -0.355 55.910 56.287 -0.037 0.000 0.799 141 K CB 2.022 34.505 32.500 -0.029 0.000 1.154 141 K HN 0.438 nan 8.250 nan 0.000 0.425 142 S N 1.753 117.441 115.700 -0.021 0.000 2.549 142 S HA 0.173 4.646 4.470 0.005 0.000 0.279 142 S C -0.532 174.063 174.600 -0.008 0.000 1.321 142 S CA -0.610 57.581 58.200 -0.015 0.000 1.054 142 S CB 0.476 63.669 63.200 -0.013 0.000 0.899 142 S HN 0.360 nan 8.310 nan 0.000 0.497 143 V N 4.003 123.914 119.914 -0.006 0.000 2.370 143 V HA 0.436 4.559 4.120 0.005 0.000 0.257 143 V C 1.184 177.279 176.094 0.002 0.000 1.064 143 V CA 0.643 62.943 62.300 -0.000 0.000 0.975 143 V CB -0.247 31.576 31.823 -0.001 0.000 1.067 143 V HN 1.216 nan 8.190 nan 0.000 0.485 144 G N 3.518 112.321 108.800 0.005 0.000 2.142 144 G HA2 -0.221 3.742 3.960 0.005 0.000 0.225 144 G HA3 -0.221 3.742 3.960 0.005 0.000 0.225 144 G C 0.561 175.463 174.900 0.003 0.000 1.015 144 G CA 0.494 45.598 45.100 0.006 0.000 0.716 144 G HN 0.988 nan 8.290 nan 0.000 0.508 145 E N -3.343 116.857 120.200 0.001 0.000 4.005 145 E HA -0.374 3.979 4.350 0.005 0.000 0.349 145 E C 1.414 178.012 176.600 -0.003 0.000 0.635 145 E CA 2.567 58.966 56.400 -0.001 0.000 1.238 145 E CB -1.455 28.245 29.700 0.001 0.000 1.698 145 E HN 1.781 nan 8.360 nan 0.000 0.418 146 A N 0.348 123.167 122.820 -0.002 0.000 1.995 146 A HA 0.520 4.843 4.320 0.005 0.000 0.200 146 A C 1.285 178.867 177.584 -0.005 0.000 1.566 146 A CA 1.023 53.059 52.037 -0.003 0.000 0.895 146 A CB -0.429 18.570 19.000 -0.001 0.000 1.046 146 A HN 0.401 nan 8.150 nan 0.000 0.523 147 G N 1.136 109.933 108.800 -0.003 0.000 2.818 147 G HA2 0.335 4.298 3.960 0.005 0.000 0.235 147 G HA3 0.335 4.298 3.960 0.005 0.000 0.235 147 G C -2.288 172.607 174.900 -0.008 0.000 1.244 147 G CA -0.213 44.885 45.100 -0.005 0.000 0.853 147 G HN 0.264 nan 8.290 nan 0.000 0.596 148 P HA 0.029 nan 4.420 nan 0.000 0.270 148 P C -0.223 177.066 177.300 -0.017 0.000 1.216 148 P CA 0.326 63.418 63.100 -0.012 0.000 0.788 148 P CB 0.410 32.104 31.700 -0.010 0.000 0.883 149 K N 0.716 121.102 120.400 -0.023 0.000 2.248 149 K HA 0.387 4.710 4.320 0.005 0.000 0.281 149 K C -0.150 176.426 176.600 -0.039 0.000 1.054 149 K CA -0.662 55.605 56.287 -0.033 0.000 0.903 149 K CB 1.144 33.619 32.500 -0.041 0.000 1.077 149 K HN 0.307 nan 8.250 nan 0.000 0.474 150 V N 0.885 120.774 119.914 -0.041 0.000 2.769 150 V HA 0.571 4.694 4.120 0.005 0.000 0.312 150 V C -2.642 173.404 176.094 -0.080 0.000 1.061 150 V CA -2.689 59.584 62.300 -0.045 0.000 0.931 150 V CB 1.873 33.689 31.823 -0.013 0.000 1.010 150 V HN 0.543 nan 8.190 nan 0.000 0.433 151 P HA 0.218 nan 4.420 nan 0.000 0.271 151 P C -0.613 176.555 177.300 -0.219 0.000 1.216 151 P CA 0.030 62.982 63.100 -0.247 0.000 0.776 151 P CB 1.233 32.687 31.700 -0.411 0.000 0.881 152 V N 4.558 124.321 119.914 -0.251 0.000 2.328 152 V HA 0.253 4.376 4.120 0.005 0.000 0.278 152 V C 0.305 176.260 176.094 -0.232 0.000 1.021 152 V CA -0.306 61.905 62.300 -0.147 0.000 0.838 152 V CB -0.233 31.537 31.823 -0.088 0.000 0.999 152 V HN 0.361 nan 8.190 nan 0.000 0.447 153 F N 2.434 122.316 119.950 -0.114 0.000 2.371 153 F HA 0.327 4.856 4.527 0.004 0.000 0.329 153 F C 1.510 177.271 175.800 -0.065 0.000 1.107 153 F CA -0.131 57.797 58.000 -0.119 0.000 1.137 153 F CB 1.002 39.944 39.000 -0.098 0.000 1.214 153 F HN 0.486 nan 8.300 nan 0.000 0.536 154 D N 0.502 120.992 120.400 0.151 0.000 2.183 154 D HA 0.054 4.696 4.640 0.005 0.000 0.205 154 D C -0.174 176.179 176.300 0.088 0.000 0.962 154 D CA 1.260 55.311 54.000 0.086 0.000 0.849 154 D CB 0.513 41.349 40.800 0.059 0.000 0.978 154 D HN 0.039 nan 8.370 nan 0.000 0.488 155 V N 0.887 120.870 119.914 0.114 0.000 2.808 155 V HA 0.378 4.501 4.120 0.005 0.000 0.308 155 V C -0.435 175.665 176.094 0.011 0.000 1.099 155 V CA -0.845 61.486 62.300 0.052 0.000 0.920 155 V CB 2.983 34.818 31.823 0.020 0.000 1.014 155 V HN -0.291 nan 8.190 nan 0.000 0.425 156 V N 5.291 125.178 119.914 -0.046 0.000 2.482 156 V HA 0.486 4.608 4.120 0.005 0.000 0.295 156 V C -0.403 175.649 176.094 -0.070 0.000 1.026 156 V CA -0.425 61.797 62.300 -0.130 0.000 0.856 156 V CB 1.769 33.494 31.823 -0.163 0.000 1.001 156 V HN 0.675 nan 8.190 nan 0.000 0.424 157 L N 6.109 127.312 121.223 -0.034 0.000 2.312 157 L HA 0.668 5.010 4.340 0.005 0.000 0.281 157 L C -0.591 176.267 176.870 -0.020 0.000 1.070 157 L CA -0.308 54.531 54.840 -0.003 0.000 0.805 157 L CB 1.248 43.361 42.059 0.091 0.000 1.174 157 L HN 0.418 nan 8.230 nan 0.000 0.434 158 L N 1.569 122.758 121.223 -0.058 0.000 2.376 158 L HA 0.783 5.126 4.340 0.005 0.000 0.258 158 L C 0.200 177.021 176.870 -0.082 0.000 1.013 158 L CA -0.593 54.205 54.840 -0.070 0.000 0.822 158 L CB 2.207 44.203 42.059 -0.106 0.000 1.388 158 L HN 0.646 nan 8.230 nan 0.000 0.413 159 G N 0.763 109.511 108.800 -0.088 0.000 2.735 159 G HA2 0.776 4.739 3.960 0.005 0.000 0.301 159 G HA3 0.776 4.739 3.960 0.005 0.000 0.301 159 G C -1.639 173.154 174.900 -0.178 0.000 1.279 159 G CA -0.434 44.603 45.100 -0.106 0.000 1.019 159 G HN 0.169 nan 8.290 nan 0.000 0.497 160 L N -0.376 120.729 121.223 -0.197 0.000 2.409 160 L HA 0.762 5.105 4.340 0.005 0.000 0.262 160 L C 0.630 177.323 176.870 -0.295 0.000 0.992 160 L CA -0.742 53.928 54.840 -0.284 0.000 0.817 160 L CB 1.552 43.493 42.059 -0.195 0.000 1.350 160 L HN 0.792 nan 8.230 nan 0.000 0.411 161 G N -0.345 108.215 108.800 -0.399 0.000 2.489 161 G HA2 0.481 4.444 3.960 0.005 0.000 0.327 161 G HA3 0.481 4.444 3.960 0.005 0.000 0.327 161 G C 0.447 175.328 174.900 -0.032 0.000 1.189 161 G CA 0.161 45.187 45.100 -0.123 0.000 0.962 161 G HN 0.652 nan 8.290 nan 0.000 0.486 162 S N -0.734 115.025 115.700 0.099 0.000 2.607 162 S HA -0.071 4.402 4.470 0.005 0.000 0.224 162 S C 1.146 175.995 174.600 0.415 0.000 0.969 162 S CA 1.131 59.438 58.200 0.178 0.000 0.927 162 S CB 0.042 63.370 63.200 0.212 0.000 0.772 162 S HN 0.653 nan 8.310 nan 0.000 0.533 163 D N 0.271 120.889 120.400 0.364 0.000 2.339 163 D HA 0.226 4.869 4.640 0.005 0.000 0.217 163 D C 1.389 177.981 176.300 0.487 0.000 1.050 163 D CA 0.555 54.840 54.000 0.475 0.000 0.856 163 D CB -0.503 40.528 40.800 0.385 0.000 0.922 163 D HN 0.508 nan 8.370 nan 0.000 0.518 164 G N 0.928 109.823 108.800 0.158 0.000 2.175 164 G HA2 -0.280 3.683 3.960 0.005 0.000 0.244 164 G HA3 -0.280 3.683 3.960 0.005 0.000 0.244 164 G C 0.323 175.202 174.900 -0.036 0.000 0.982 164 G CA 0.331 45.358 45.100 -0.123 0.000 0.641 164 G HN 0.820 nan 8.290 nan 0.000 0.527 165 H N 0.232 119.292 119.070 -0.017 0.000 2.546 165 H HA 0.753 5.312 4.556 0.005 0.000 0.365 165 H C -0.409 174.838 175.328 -0.135 0.000 1.220 165 H CA 0.801 56.791 56.048 -0.096 0.000 1.386 165 H CB 1.783 31.390 29.762 -0.258 0.000 1.510 165 H HN 0.219 nan 8.280 nan 0.000 0.591 166 T N -0.158 114.263 114.554 -0.222 0.000 2.864 166 T HA 0.526 4.879 4.350 0.005 0.000 0.299 166 T C 0.032 174.709 174.700 -0.040 0.000 1.166 166 T CA 0.761 62.720 62.100 -0.236 0.000 1.007 166 T CB 0.937 69.722 68.868 -0.139 0.000 1.219 166 T HN 1.192 nan 8.240 nan 0.000 0.506 167 A N 2.069 124.869 122.820 -0.032 0.000 5.476 167 A HA -0.171 4.152 4.320 0.005 0.000 0.327 167 A C 1.040 178.625 177.584 0.001 0.000 1.778 167 A CA 1.640 53.690 52.037 0.022 0.000 0.721 167 A CB -1.940 17.090 19.000 0.049 0.000 1.388 167 A HN 1.257 nan 8.150 nan 0.000 0.397 168 S N -0.098 115.559 115.700 -0.072 0.000 2.581 168 S HA 0.505 4.978 4.470 0.005 0.000 0.245 168 S C -0.178 174.213 174.600 -0.349 0.000 1.115 168 S CA -0.008 58.032 58.200 -0.268 0.000 1.093 168 S CB -0.402 62.812 63.200 0.025 0.000 0.853 168 S HN 0.462 nan 8.310 nan 0.000 0.479 169 I N 2.385 122.773 120.570 -0.303 0.000 2.287 169 I HA 0.325 4.498 4.170 0.005 0.000 0.290 169 I C -0.547 175.417 176.117 -0.255 0.000 1.069 169 I CA -0.239 60.971 61.300 -0.149 0.000 1.237 169 I CB 0.143 38.135 38.000 -0.013 0.000 1.418 169 I HN 0.159 nan 8.210 nan 0.000 0.481 170 F N 6.966 126.942 119.950 0.043 0.000 2.378 170 F HA 0.463 4.994 4.527 0.005 0.000 0.325 170 F C -1.862 173.978 175.800 0.067 0.000 1.097 170 F CA -2.388 55.622 58.000 0.016 0.000 1.079 170 F CB 0.268 39.203 39.000 -0.107 0.000 1.240 170 F HN 0.224 nan 8.300 nan 0.000 0.519 171 P HA 0.117 nan 4.420 nan 0.000 0.269 171 P C 0.618 178.012 177.300 0.156 0.000 1.215 171 P CA 0.810 64.031 63.100 0.201 0.000 0.780 171 P CB 0.568 32.389 31.700 0.202 0.000 0.898 172 G N 1.039 109.910 108.800 0.119 0.000 2.228 172 G HA2 -0.296 3.667 3.960 0.005 0.000 0.270 172 G HA3 -0.296 3.667 3.960 0.005 0.000 0.270 172 G C 0.541 175.498 174.900 0.095 0.000 0.976 172 G CA 0.692 45.846 45.100 0.091 0.000 0.636 172 G HN 0.864 nan 8.290 nan 0.000 0.542 173 S N -0.672 115.099 115.700 0.119 0.000 2.589 173 S HA 0.424 4.897 4.470 0.005 0.000 0.265 173 S C 1.280 175.935 174.600 0.092 0.000 1.342 173 S CA 0.964 59.238 58.200 0.124 0.000 1.005 173 S CB 1.543 64.841 63.200 0.164 0.000 0.909 173 S HN 0.587 nan 8.310 nan 0.000 0.555 174 Q N 1.642 121.502 119.800 0.099 0.000 2.123 174 Q HA 0.176 4.519 4.340 0.005 0.000 0.196 174 Q C 2.212 178.241 176.000 0.049 0.000 0.958 174 Q CA 1.970 57.815 55.803 0.071 0.000 0.841 174 Q CB -1.228 27.559 28.738 0.082 0.000 0.915 174 Q HN 0.930 nan 8.270 nan 0.000 0.455 175 A N 1.019 123.878 122.820 0.065 0.000 1.927 175 A HA -0.299 4.024 4.320 0.005 0.000 0.220 175 A C 2.039 179.598 177.584 -0.043 0.000 1.185 175 A CA 2.000 54.051 52.037 0.024 0.000 0.639 175 A CB -0.927 18.103 19.000 0.050 0.000 0.820 175 A HN 0.682 nan 8.150 nan 0.000 0.451 176 E N 0.009 120.196 120.200 -0.022 0.000 2.153 176 E HA -0.203 4.150 4.350 0.005 0.000 0.194 176 E C 1.532 178.085 176.600 -0.079 0.000 0.988 176 E CA 1.394 57.756 56.400 -0.063 0.000 0.811 176 E CB -0.120 29.595 29.700 0.025 0.000 0.746 176 E HN 0.634 nan 8.360 nan 0.000 0.466 177 K N 0.331 120.712 120.400 -0.032 0.000 2.487 177 K HA 0.027 4.349 4.320 0.005 0.000 0.192 177 K C -0.035 176.540 176.600 -0.041 0.000 1.027 177 K CA 0.178 56.450 56.287 -0.025 0.000 1.054 177 K CB 0.264 32.766 32.500 0.003 0.000 0.824 177 K HN 0.077 nan 8.250 nan 0.000 0.510 178 E N 1.435 121.597 120.200 -0.064 0.000 1.964 178 E HA -0.005 4.347 4.350 0.005 0.000 0.264 178 E C 0.393 176.937 176.600 -0.094 0.000 1.120 178 E CA -0.083 56.282 56.400 -0.059 0.000 1.061 178 E CB 0.432 30.111 29.700 -0.036 0.000 1.190 178 E HN 0.178 nan 8.360 nan 0.000 0.459 179 T N -2.017 112.492 114.554 -0.075 0.000 3.003 179 T HA -0.036 4.317 4.350 0.005 0.000 0.261 179 T C 1.018 175.696 174.700 -0.037 0.000 1.003 179 T CA -0.100 61.954 62.100 -0.077 0.000 0.917 179 T CB 0.136 68.964 68.868 -0.068 0.000 1.084 179 T HN 0.237 nan 8.240 nan 0.000 0.522 180 D N 1.118 121.503 120.400 -0.025 0.000 2.350 180 D HA 0.268 4.910 4.640 0.005 0.000 0.213 180 D C 1.750 178.044 176.300 -0.010 0.000 1.031 180 D CA 0.703 54.695 54.000 -0.012 0.000 0.861 180 D CB -0.518 40.278 40.800 -0.007 0.000 0.926 180 D HN 0.550 nan 8.370 nan 0.000 0.520 181 G N 0.574 109.366 108.800 -0.012 0.000 2.176 181 G HA2 -0.334 3.629 3.960 0.005 0.000 0.232 181 G HA3 -0.334 3.629 3.960 0.005 0.000 0.232 181 G C 1.135 176.032 174.900 -0.006 0.000 0.986 181 G CA 0.337 45.432 45.100 -0.008 0.000 0.643 181 G HN 0.410 nan 8.290 nan 0.000 0.522 182 K N -0.478 119.920 120.400 -0.004 0.000 2.155 182 K HA 0.239 4.561 4.320 0.005 0.000 0.203 182 K C 0.725 177.328 176.600 0.005 0.000 1.052 182 K CA 1.229 57.515 56.287 -0.001 0.000 0.948 182 K CB 0.378 32.877 32.500 -0.000 0.000 0.728 182 K HN 0.318 nan 8.250 nan 0.000 0.448 183 V N 1.445 121.364 119.914 0.007 0.000 2.409 183 V HA 0.056 4.179 4.120 0.005 0.000 0.291 183 V C 0.971 177.081 176.094 0.027 0.000 1.020 183 V CA -0.324 61.988 62.300 0.020 0.000 0.848 183 V CB 1.841 33.678 31.823 0.023 0.000 0.990 183 V HN -0.130 nan 8.190 nan 0.000 0.430 184 V N 5.035 124.976 119.914 0.045 0.000 2.500 184 V HA 0.079 4.201 4.120 0.005 0.000 0.243 184 V C 0.441 176.605 176.094 0.116 0.000 1.039 184 V CA 0.959 63.297 62.300 0.063 0.000 1.053 184 V CB 0.721 32.569 31.823 0.041 0.000 0.695 184 V HN 0.618 nan 8.190 nan 0.000 0.463 185 V N -0.004 119.997 119.914 0.144 0.000 2.443 185 V HA 0.537 4.659 4.120 0.005 0.000 0.293 185 V C -0.153 176.028 176.094 0.145 0.000 1.021 185 V CA -0.160 62.265 62.300 0.209 0.000 0.848 185 V CB 1.426 33.462 31.823 0.355 0.000 0.998 185 V HN 0.261 nan 8.190 nan 0.000 0.424 186 S N 3.081 118.850 115.700 0.115 0.000 2.748 186 S HA 0.884 5.357 4.470 0.005 0.000 0.299 186 S C -0.301 174.361 174.600 0.103 0.000 1.119 186 S CA -0.129 58.125 58.200 0.091 0.000 0.997 186 S CB 1.939 65.179 63.200 0.066 0.000 1.223 186 S HN 1.112 nan 8.310 nan 0.000 0.541 187 V N -1.639 118.354 119.914 0.131 0.000 3.126 187 V HA 1.066 5.189 4.120 0.005 0.000 0.314 187 V C -0.074 176.206 176.094 0.310 0.000 1.138 187 V CA -0.161 62.262 62.300 0.205 0.000 1.034 187 V CB 1.089 33.022 31.823 0.183 0.000 1.075 187 V HN 1.182 nan 8.190 nan 0.000 0.442 188 G N 0.245 109.308 108.800 0.439 0.000 2.579 188 G HA2 0.592 4.554 3.960 0.005 0.000 0.292 188 G HA3 0.592 4.554 3.960 0.005 0.000 0.292 188 G C -2.299 172.647 174.900 0.077 0.000 1.484 188 G CA -0.579 44.737 45.100 0.360 0.000 0.813 188 G HN 1.004 nan 8.290 nan 0.000 0.515 189 F N 2.572 122.258 119.950 -0.439 0.000 2.495 189 F HA 0.713 5.243 4.527 0.005 0.000 0.327 189 F C -1.852 173.433 175.800 -0.859 0.000 1.103 189 F CA -2.171 55.280 58.000 -0.915 0.000 0.949 189 F CB 2.629 40.776 39.000 -1.420 0.000 1.142 189 F HN 0.301 nan 8.300 nan 0.000 0.457 190 P HA 0.109 nan 4.420 nan 0.000 0.271 190 P C -0.864 175.826 177.300 -1.016 0.000 1.233 190 P CA -0.230 61.675 63.100 -1.992 0.000 0.789 190 P CB 0.748 31.619 31.700 -1.382 0.000 0.951 191 S N -0.850 114.338 115.700 -0.852 0.000 2.614 191 S HA 0.068 4.541 4.470 0.005 0.000 0.265 191 S C 1.350 175.835 174.600 -0.192 0.000 1.303 191 S CA -0.411 57.619 58.200 -0.282 0.000 1.000 191 S CB 0.692 63.859 63.200 -0.055 0.000 0.935 191 S HN 0.616 nan 8.310 nan 0.000 0.551 192 E N 0.777 120.927 120.200 -0.084 0.000 2.086 192 E HA -0.268 4.084 4.350 0.005 0.000 0.205 192 E C 1.840 178.411 176.600 -0.049 0.000 1.027 192 E CA 2.124 58.492 56.400 -0.054 0.000 0.830 192 E CB -0.659 29.027 29.700 -0.023 0.000 0.751 192 E HN 0.940 nan 8.360 nan 0.000 0.456 193 T N -1.537 113.007 114.554 -0.017 0.000 3.113 193 T HA 0.010 4.363 4.350 0.005 0.000 0.263 193 T C 0.894 175.595 174.700 0.001 0.000 1.143 193 T CA 0.198 62.303 62.100 0.010 0.000 1.090 193 T CB 0.064 68.966 68.868 0.055 0.000 0.922 193 T HN -0.043 nan 8.240 nan 0.000 0.521 194 M N 1.234 120.798 119.600 -0.060 0.000 2.404 194 M HA 0.592 5.075 4.480 0.005 0.000 0.338 194 M C -0.234 175.969 176.300 -0.161 0.000 1.150 194 M CA -0.511 54.746 55.300 -0.071 0.000 1.016 194 M CB 2.106 34.678 32.600 -0.046 0.000 1.672 194 M HN 0.056 nan 8.290 nan 0.000 0.448 195 K N 1.751 122.090 120.400 -0.101 0.000 2.480 195 K HA 0.677 4.999 4.320 0.005 0.000 0.258 195 K C -2.409 174.139 176.600 -0.088 0.000 0.990 195 K CA -1.449 54.765 56.287 -0.122 0.000 0.857 195 K CB 2.035 34.495 32.500 -0.067 0.000 1.384 195 K HN 0.465 nan 8.250 nan 0.000 0.446 196 P HA 0.134 nan 4.420 nan 0.000 0.272 196 P C -0.910 176.242 177.300 -0.247 0.000 1.223 196 P CA -0.392 62.634 63.100 -0.124 0.000 0.784 196 P CB 0.518 32.171 31.700 -0.078 0.000 0.923 197 K N 1.612 121.885 120.400 -0.211 0.000 2.278 197 K HA 0.264 4.587 4.320 0.005 0.000 0.237 197 K C 0.091 176.552 176.600 -0.232 0.000 1.229 197 K CA -0.146 55.966 56.287 -0.291 0.000 1.155 197 K CB -0.813 31.668 32.500 -0.032 0.000 1.590 197 K HN 0.380 nan 8.250 nan 0.000 0.290 198 V N -2.535 117.098 119.914 -0.468 0.000 3.049 198 V HA 0.515 4.638 4.120 0.005 0.000 0.309 198 V C -0.491 175.407 176.094 -0.327 0.000 1.148 198 V CA -1.624 60.580 62.300 -0.159 0.000 0.990 198 V CB 1.260 33.065 31.823 -0.031 0.000 1.039 198 V HN 0.368 nan 8.190 nan 0.000 0.430 199 W N 2.460 123.815 121.300 0.092 0.000 2.209 199 W HA 0.518 5.181 4.660 0.004 0.000 0.344 199 W C 0.768 177.270 176.519 -0.029 0.000 1.285 199 W CA 0.241 57.651 57.345 0.109 0.000 1.267 199 W CB 0.523 30.085 29.460 0.170 0.000 1.167 199 W HN 0.538 nan 8.180 nan 0.000 0.574 200 R N 1.891 122.533 120.500 0.237 0.000 2.854 200 R HA 0.672 5.015 4.340 0.005 0.000 0.271 200 R C -0.784 175.560 176.300 0.073 0.000 0.996 200 R CA -1.204 54.950 56.100 0.089 0.000 0.961 200 R CB 0.518 30.866 30.300 0.080 0.000 1.182 200 R HN 0.367 nan 8.270 nan 0.000 0.479 201 V N -2.418 117.409 119.914 -0.144 0.000 2.715 201 V HA 0.883 5.006 4.120 0.005 0.000 0.310 201 V C -0.134 175.846 176.094 -0.188 0.000 1.054 201 V CA -0.584 61.580 62.300 -0.227 0.000 0.928 201 V CB 1.995 33.472 31.823 -0.577 0.000 1.007 201 V HN 0.838 nan 8.190 nan 0.000 0.437 202 T N 2.737 117.292 114.554 0.001 0.000 2.885 202 T HA 0.536 4.889 4.350 0.005 0.000 0.322 202 T C -0.901 173.903 174.700 0.173 0.000 1.387 202 T CA -0.629 61.527 62.100 0.094 0.000 1.041 202 T CB 1.439 70.338 68.868 0.051 0.000 1.287 202 T HN 0.840 nan 8.240 nan 0.000 0.491 203 L N 3.635 124.970 121.223 0.187 0.000 2.456 203 L HA 0.370 4.713 4.340 0.005 0.000 0.272 203 L C 1.304 178.220 176.870 0.077 0.000 1.189 203 L CA -0.464 54.475 54.840 0.165 0.000 0.846 203 L CB 0.883 43.008 42.059 0.110 0.000 1.111 203 L HN 0.854 nan 8.230 nan 0.000 0.475 204 S N 2.186 117.917 115.700 0.052 0.000 2.645 204 S HA 0.296 4.769 4.470 0.005 0.000 0.266 204 S C -1.936 172.585 174.600 -0.133 0.000 1.258 204 S CA -1.188 56.989 58.200 -0.039 0.000 0.990 204 S CB 1.195 64.381 63.200 -0.023 0.000 0.967 204 S HN 0.391 nan 8.310 nan 0.000 0.556 205 P HA -0.005 nan 4.420 nan 0.000 0.217 205 P C 1.592 178.760 177.300 -0.220 0.000 1.150 205 P CA 1.858 64.567 63.100 -0.650 0.000 0.832 205 P CB -0.296 30.740 31.700 -1.108 0.000 0.787 206 A N -0.864 121.874 122.820 -0.136 0.000 1.908 206 A HA -0.202 4.121 4.320 0.005 0.000 0.218 206 A C 2.225 179.816 177.584 0.012 0.000 1.181 206 A CA 2.478 54.491 52.037 -0.040 0.000 0.627 206 A CB -1.900 17.081 19.000 -0.031 0.000 0.818 206 A HN 0.160 nan 8.150 nan 0.000 0.445 207 T N 0.325 114.895 114.554 0.026 0.000 2.674 207 T HA -0.095 4.257 4.350 0.005 0.000 0.265 207 T C 1.808 176.577 174.700 0.115 0.000 1.039 207 T CA 1.525 63.675 62.100 0.084 0.000 1.150 207 T CB -0.423 68.522 68.868 0.128 0.000 0.864 207 T HN 0.426 nan 8.240 nan 0.000 0.427 208 I N 0.851 121.483 120.570 0.103 0.000 2.264 208 I HA -0.179 3.994 4.170 0.005 0.000 0.248 208 I C 2.338 178.542 176.117 0.145 0.000 1.111 208 I CA 1.391 62.771 61.300 0.133 0.000 1.382 208 I CB -0.356 37.779 38.000 0.225 0.000 1.060 208 I HN 0.261 nan 8.210 nan 0.000 0.418 209 M N -0.451 119.239 119.600 0.150 0.000 2.630 209 M HA -0.125 4.357 4.480 0.005 0.000 0.254 209 M C 1.574 177.925 176.300 0.085 0.000 1.092 209 M CA 0.924 56.301 55.300 0.127 0.000 1.087 209 M CB -0.028 32.650 32.600 0.129 0.000 1.453 209 M HN 0.196 nan 8.290 nan 0.000 0.509 210 Q N -0.209 119.638 119.800 0.080 0.000 2.356 210 Q HA 0.298 4.641 4.340 0.005 0.000 0.205 210 Q C 0.415 176.458 176.000 0.071 0.000 0.901 210 Q CA 0.101 55.941 55.803 0.060 0.000 0.938 210 Q CB 0.085 28.848 28.738 0.043 0.000 1.081 210 Q HN 0.410 nan 8.270 nan 0.000 0.517 211 A N 1.003 123.883 122.820 0.099 0.000 2.498 211 A HA 0.065 4.388 4.320 0.005 0.000 0.239 211 A C 1.022 178.649 177.584 0.072 0.000 1.068 211 A CA -0.079 52.025 52.037 0.112 0.000 0.766 211 A CB 0.335 19.401 19.000 0.109 0.000 1.003 211 A HN 0.230 nan 8.150 nan 0.000 0.497 212 R N 1.060 121.600 120.500 0.067 0.000 2.115 212 R HA -0.044 4.299 4.340 0.005 0.000 0.230 212 R C -0.159 176.164 176.300 0.038 0.000 1.111 212 R CA 1.149 57.276 56.100 0.046 0.000 0.976 212 R CB -0.058 30.265 30.300 0.038 0.000 0.870 212 R HN 0.765 nan 8.270 nan 0.000 0.445 213 N N -0.189 118.532 118.700 0.036 0.000 2.264 213 N HA 0.268 5.011 4.740 0.005 0.000 0.288 213 N C -1.594 173.913 175.510 -0.005 0.000 1.094 213 N CA -0.411 52.647 53.050 0.013 0.000 0.817 213 N CB 3.280 41.772 38.487 0.008 0.000 1.604 213 N HN -0.235 nan 8.380 nan 0.000 0.473 214 V N 2.632 122.525 119.914 -0.036 0.000 2.483 214 V HA 0.527 4.650 4.120 0.005 0.000 0.297 214 V C -0.257 175.754 176.094 -0.140 0.000 1.027 214 V CA -0.600 61.652 62.300 -0.081 0.000 0.855 214 V CB 1.629 33.400 31.823 -0.086 0.000 0.995 214 V HN 0.525 nan 8.190 nan 0.000 0.424 215 I N 5.189 125.679 120.570 -0.133 0.000 2.382 215 I HA 0.482 4.655 4.170 0.005 0.000 0.286 215 I C -0.542 175.463 176.117 -0.187 0.000 1.002 215 I CA -0.779 60.429 61.300 -0.153 0.000 1.135 215 I CB 1.913 39.866 38.000 -0.079 0.000 1.288 215 I HN 0.267 nan 8.210 nan 0.000 0.448 216 V N 7.342 127.078 119.914 -0.297 0.000 2.370 216 V HA 0.414 4.537 4.120 0.005 0.000 0.283 216 V C 0.049 176.074 176.094 -0.115 0.000 1.023 216 V CA -0.530 61.615 62.300 -0.258 0.000 0.857 216 V CB 1.495 33.038 31.823 -0.466 0.000 0.985 216 V HN 0.475 nan 8.190 nan 0.000 0.443 217 L N 4.837 126.018 121.223 -0.069 0.000 2.287 217 L HA 0.903 5.246 4.340 0.005 0.000 0.287 217 L C 0.060 176.917 176.870 -0.022 0.000 1.022 217 L CA -0.362 54.457 54.840 -0.035 0.000 0.814 217 L CB 1.498 43.519 42.059 -0.063 0.000 1.217 217 L HN 0.742 nan 8.230 nan 0.000 0.420 218 A N 2.219 125.047 122.820 0.014 0.000 2.520 218 A HA 0.863 5.185 4.320 0.005 0.000 0.298 218 A C -0.400 177.189 177.584 0.008 0.000 1.051 218 A CA -0.456 51.580 52.037 -0.001 0.000 0.690 218 A CB 2.159 21.159 19.000 -0.001 0.000 1.281 218 A HN 0.670 nan 8.150 nan 0.000 0.402 219 T N -1.397 113.153 114.554 -0.007 0.000 2.883 219 T HA 0.920 5.273 4.350 0.005 0.000 0.296 219 T C 0.086 174.784 174.700 -0.003 0.000 1.117 219 T CA -0.231 61.870 62.100 0.001 0.000 1.006 219 T CB 1.407 70.277 68.868 0.004 0.000 1.191 219 T HN 2.704 nan 8.240 nan 0.000 0.508 220 G N -0.398 108.404 108.800 0.004 0.000 2.911 220 G HA2 0.425 4.388 3.960 0.005 0.000 0.686 220 G HA3 0.425 4.388 3.960 0.005 0.000 0.686 220 G C 0.605 175.513 174.900 0.014 0.000 1.136 220 G CA -0.246 44.860 45.100 0.010 0.000 0.764 220 G HN 1.546 nan 8.290 nan 0.000 0.626 221 A N 1.279 124.114 122.820 0.025 0.000 1.933 221 A HA 0.031 4.354 4.320 0.005 0.000 0.218 221 A C 2.232 179.853 177.584 0.061 0.000 1.175 221 A CA 2.212 54.270 52.037 0.035 0.000 0.628 221 A CB -0.306 18.716 19.000 0.036 0.000 0.814 221 A HN 1.585 nan 8.150 nan 0.000 0.444 222 E N 0.918 121.161 120.200 0.072 0.000 2.401 222 E HA -0.194 4.159 4.350 0.005 0.000 0.199 222 E C 0.934 177.616 176.600 0.136 0.000 1.023 222 E CA 1.438 57.913 56.400 0.125 0.000 0.859 222 E CB -0.314 29.453 29.700 0.111 0.000 0.780 222 E HN 0.683 nan 8.360 nan 0.000 0.523 223 K N 0.404 120.817 120.400 0.021 0.000 2.358 223 K HA 0.151 4.474 4.320 0.005 0.000 0.200 223 K C 1.794 178.288 176.600 -0.177 0.000 1.030 223 K CA -0.110 56.103 56.287 -0.124 0.000 1.097 223 K CB 0.510 32.940 32.500 -0.117 0.000 0.862 223 K HN -0.035 nan 8.250 nan 0.000 0.534 224 K N 1.665 122.042 120.400 -0.038 0.000 2.097 224 K HA -0.147 4.176 4.320 0.005 0.000 0.206 224 K C 1.864 178.455 176.600 -0.016 0.000 1.049 224 K CA 1.481 57.752 56.287 -0.027 0.000 0.933 224 K CB -0.049 32.469 32.500 0.029 0.000 0.717 224 K HN 0.431 nan 8.250 nan 0.000 0.442 225 W N 0.839 122.134 121.300 -0.008 0.000 2.350 225 W HA -0.161 4.503 4.660 0.006 0.000 0.289 225 W C 1.224 177.737 176.519 -0.010 0.000 1.215 225 W CA 0.640 57.983 57.345 -0.004 0.000 1.236 225 W CB -0.848 28.616 29.460 0.006 0.000 1.130 225 W HN -0.146 nan 8.180 nan 0.000 0.541 226 V N 2.031 121.360 119.914 -0.976 0.000 2.270 226 V HA -0.315 3.808 4.120 0.005 0.000 0.245 226 V C 2.664 178.501 176.094 -0.429 0.000 1.043 226 V CA 2.169 63.872 62.300 -0.996 0.000 1.014 226 V CB -1.381 29.869 31.823 -0.955 0.000 0.645 226 V HN 0.084 nan 8.190 nan 0.000 0.447 227 V N 0.265 119.990 119.914 -0.315 0.000 2.343 227 V HA -0.252 3.871 4.120 0.005 0.000 0.247 227 V C 2.329 178.297 176.094 -0.211 0.000 1.051 227 V CA 2.165 64.302 62.300 -0.272 0.000 1.036 227 V CB -0.718 30.954 31.823 -0.252 0.000 0.654 227 V HN 0.544 nan 8.190 nan 0.000 0.451 228 D N 0.703 121.032 120.400 -0.119 0.000 2.117 228 D HA -0.119 4.524 4.640 0.005 0.000 0.197 228 D C 2.207 178.502 176.300 -0.007 0.000 0.987 228 D CA 1.689 55.665 54.000 -0.041 0.000 0.829 228 D CB -0.567 40.256 40.800 0.038 0.000 0.961 228 D HN 0.479 nan 8.370 nan 0.000 0.460 229 G N 0.296 109.104 108.800 0.013 0.000 2.443 229 G HA2 -0.148 3.814 3.960 0.005 0.000 0.219 229 G HA3 -0.148 3.814 3.960 0.005 0.000 0.219 229 G C 1.760 176.660 174.900 0.001 0.000 1.131 229 G CA 0.204 45.340 45.100 0.060 0.000 0.775 229 G HN 0.270 nan 8.290 nan 0.000 0.547 230 I N 0.109 120.639 120.570 -0.067 0.000 2.277 230 I HA 0.006 4.179 4.170 0.005 0.000 0.243 230 I C 2.417 178.546 176.117 0.021 0.000 1.094 230 I CA 0.562 61.829 61.300 -0.054 0.000 1.393 230 I CB -0.133 37.830 38.000 -0.062 0.000 1.078 230 I HN 0.074 nan 8.210 nan 0.000 0.417 231 L N 0.949 122.165 121.223 -0.013 0.000 2.291 231 L HA 0.075 4.418 4.340 0.005 0.000 0.214 231 L C 1.481 178.384 176.870 0.055 0.000 1.120 231 L CA -0.236 54.628 54.840 0.041 0.000 0.799 231 L CB -0.713 41.294 42.059 -0.087 0.000 0.925 231 L HN 0.118 nan 8.230 nan 0.000 0.446 232 A N 0.767 123.610 122.820 0.038 0.000 2.567 232 A HA -0.106 4.217 4.320 0.005 0.000 0.240 232 A C 1.012 178.631 177.584 0.058 0.000 1.053 232 A CA -0.014 52.052 52.037 0.048 0.000 0.755 232 A CB 0.023 19.061 19.000 0.063 0.000 0.978 232 A HN 0.237 nan 8.150 nan 0.000 0.507 233 D N 0.531 120.961 120.400 0.050 0.000 2.133 233 D HA -0.100 4.543 4.640 0.005 0.000 0.195 233 D C 1.197 177.527 176.300 0.050 0.000 0.997 233 D CA 2.312 56.343 54.000 0.050 0.000 0.840 233 D CB -0.090 40.732 40.800 0.036 0.000 0.947 233 D HN 0.778 nan 8.370 nan 0.000 0.452 234 T N -1.861 112.724 114.554 0.052 0.000 2.824 234 T HA 0.658 5.011 4.350 0.005 0.000 0.282 234 T C -0.440 174.311 174.700 0.084 0.000 0.993 234 T CA -0.955 61.180 62.100 0.058 0.000 0.967 234 T CB 2.237 71.133 68.868 0.047 0.000 0.960 234 T HN 0.047 nan 8.240 nan 0.000 0.441 235 A N 3.082 125.952 122.820 0.083 0.000 2.440 235 A HA 0.391 4.714 4.320 0.005 0.000 0.251 235 A C 0.737 178.415 177.584 0.157 0.000 1.089 235 A CA -0.259 51.838 52.037 0.100 0.000 0.779 235 A CB -0.156 18.888 19.000 0.073 0.000 1.022 235 A HN 1.160 nan 8.150 nan 0.000 0.492 236 H N 1.428 120.530 119.070 0.053 0.000 2.074 236 H HA 0.282 4.841 4.556 0.004 0.000 0.198 236 H C -0.343 175.014 175.328 0.047 0.000 0.938 236 H CA 0.073 56.147 56.048 0.044 0.000 1.125 236 H CB 0.548 30.332 29.762 0.038 0.000 1.195 236 H HN 0.506 nan 8.280 nan 0.000 0.430 237 K N 1.900 122.120 120.400 -0.299 0.000 3.084 237 K HA 0.373 4.696 4.320 0.005 0.000 0.172 237 K C -0.717 175.886 176.600 0.005 0.000 1.078 237 K CA -0.228 55.900 56.287 -0.265 0.000 0.875 237 K CB 1.364 33.644 32.500 -0.366 0.000 1.064 237 K HN 0.346 nan 8.250 nan 0.000 0.597 238 A N 2.832 125.691 122.820 0.064 0.000 2.520 238 A HA 0.262 4.585 4.320 0.005 0.000 0.235 238 A C -1.708 176.017 177.584 0.235 0.000 1.065 238 A CA -0.463 51.663 52.037 0.148 0.000 0.764 238 A CB -0.375 18.683 19.000 0.098 0.000 1.002 238 A HN 0.228 nan 8.150 nan 0.000 0.502 239 P HA 0.215 nan 4.420 nan 0.000 0.278 239 P C 0.982 178.361 177.300 0.131 0.000 1.258 239 P CA -0.541 62.690 63.100 0.218 0.000 0.811 239 P CB 0.977 32.605 31.700 -0.119 0.000 1.063 240 V N 1.617 121.624 119.914 0.155 0.000 2.324 240 V HA -0.296 3.827 4.120 0.005 0.000 0.250 240 V C 2.604 178.814 176.094 0.194 0.000 1.060 240 V CA 2.918 65.331 62.300 0.188 0.000 1.042 240 V CB -1.640 30.304 31.823 0.202 0.000 0.650 240 V HN 0.758 nan 8.190 nan 0.000 0.450 241 A N -0.490 122.338 122.820 0.014 0.000 2.225 241 A HA -0.239 4.084 4.320 0.005 0.000 0.215 241 A C 2.281 179.668 177.584 -0.328 0.000 1.164 241 A CA 1.642 53.541 52.037 -0.230 0.000 0.710 241 A CB -0.723 18.139 19.000 -0.230 0.000 0.780 241 A HN 0.552 nan 8.150 nan 0.000 0.473 242 R N -0.334 120.089 120.500 -0.128 0.000 2.193 242 R HA -0.158 4.184 4.340 0.005 0.000 0.229 242 R C 1.713 177.919 176.300 -0.156 0.000 1.110 242 R CA 1.664 57.690 56.100 -0.124 0.000 0.988 242 R CB -0.571 29.716 30.300 -0.023 0.000 0.871 242 R HN 0.705 nan 8.270 nan 0.000 0.458 243 F N -0.392 119.518 119.950 -0.065 0.000 2.373 243 F HA -0.113 4.417 4.527 0.005 0.000 0.300 243 F C 1.231 176.958 175.800 -0.121 0.000 1.080 243 F CA 0.805 58.760 58.000 -0.076 0.000 1.417 243 F CB -0.498 38.478 39.000 -0.040 0.000 1.070 243 F HN -0.040 nan 8.300 nan 0.000 0.546 244 L N 0.274 121.033 121.223 -0.773 0.000 2.265 244 L HA -0.120 4.223 4.340 0.005 0.000 0.215 244 L C 2.656 179.205 176.870 -0.535 0.000 1.117 244 L CA 0.929 55.408 54.840 -0.601 0.000 0.782 244 L CB -0.634 41.114 42.059 -0.520 0.000 0.914 244 L HN 0.170 nan 8.230 nan 0.000 0.441 245 R N -0.067 119.995 120.500 -0.731 0.000 2.127 245 R HA -0.130 4.213 4.340 0.005 0.000 0.238 245 R C 1.966 177.974 176.300 -0.488 0.000 1.134 245 R CA 1.263 56.687 56.100 -1.127 0.000 0.975 245 R CB -0.457 29.453 30.300 -0.650 0.000 0.865 245 R HN 0.398 nan 8.270 nan 0.000 0.447 246 G N -0.160 108.518 108.800 -0.203 0.000 3.181 246 G HA2 -0.022 3.941 3.960 0.005 0.000 0.219 246 G HA3 -0.022 3.941 3.960 0.005 0.000 0.219 246 G C 0.194 175.106 174.900 0.019 0.000 1.182 246 G CA -0.458 44.618 45.100 -0.040 0.000 0.791 246 G HN 0.187 nan 8.290 nan 0.000 0.537 247 C N 1.384 120.690 119.300 0.010 0.000 2.611 247 C HA 0.093 4.556 4.460 0.005 0.000 0.416 247 C C 1.664 176.702 174.990 0.080 0.000 1.366 247 C CA -0.197 58.861 59.018 0.067 0.000 1.761 247 C CB 0.659 28.443 27.740 0.074 0.000 2.619 247 C HN 0.520 nan 8.230 nan 0.000 0.606 248 E N 1.245 121.487 120.200 0.070 0.000 2.385 248 E HA 0.064 4.417 4.350 0.005 0.000 0.194 248 E C 1.247 177.883 176.600 0.061 0.000 1.013 248 E CA 0.312 56.749 56.400 0.061 0.000 0.866 248 E CB 0.185 29.913 29.700 0.047 0.000 0.832 248 E HN 0.899 nan 8.360 nan 0.000 0.500 249 G N 0.838 109.676 108.800 0.063 0.000 2.702 249 G HA2 0.197 4.160 3.960 0.005 0.000 0.254 249 G HA3 0.197 4.160 3.960 0.005 0.000 0.254 249 G C 0.072 175.008 174.900 0.059 0.000 1.380 249 G CA -0.612 44.520 45.100 0.053 0.000 1.042 249 G HN -0.043 nan 8.290 nan 0.000 0.557 250 N N -0.579 118.145 118.700 0.040 0.000 2.530 250 N HA 0.340 5.082 4.740 0.005 0.000 0.273 250 N C -0.625 174.897 175.510 0.019 0.000 1.173 250 N CA 0.008 53.076 53.050 0.030 0.000 0.967 250 N CB 1.948 40.443 38.487 0.013 0.000 1.109 250 N HN 0.111 nan 8.380 nan 0.000 0.453 251 V N 0.921 120.846 119.914 0.020 0.000 2.604 251 V HA 0.463 4.586 4.120 0.005 0.000 0.305 251 V C -0.185 175.856 176.094 -0.089 0.000 1.043 251 V CA -0.615 61.666 62.300 -0.031 0.000 0.888 251 V CB 1.893 33.793 31.823 0.128 0.000 0.995 251 V HN 0.612 nan 8.190 nan 0.000 0.429 252 S N 3.581 119.154 115.700 -0.211 0.000 2.547 252 S HA 0.772 5.245 4.470 0.005 0.000 0.281 252 S C -1.186 173.234 174.600 -0.301 0.000 1.118 252 S CA -0.403 57.715 58.200 -0.137 0.000 0.947 252 S CB 1.418 64.577 63.200 -0.068 0.000 1.053 252 S HN 0.467 nan 8.310 nan 0.000 0.482 253 F N 2.461 122.399 119.950 -0.020 0.000 2.449 253 F HA 0.494 5.023 4.527 0.004 0.000 0.342 253 F C -0.261 175.551 175.800 0.019 0.000 1.127 253 F CA -0.851 57.141 58.000 -0.014 0.000 0.975 253 F CB 1.129 40.110 39.000 -0.032 0.000 1.146 253 F HN 0.157 nan 8.300 nan 0.000 0.444 254 L N 6.075 127.397 121.223 0.166 0.000 2.277 254 L HA 0.532 4.875 4.340 0.005 0.000 0.284 254 L C -0.633 176.356 176.870 0.199 0.000 1.028 254 L CA -0.312 54.650 54.840 0.203 0.000 0.835 254 L CB 0.935 43.038 42.059 0.074 0.000 1.215 254 L HN 0.580 nan 8.230 nan 0.000 0.425 255 L N 2.269 123.629 121.223 0.228 0.000 2.341 255 L HA 0.525 4.868 4.340 0.005 0.000 0.267 255 L C 0.143 177.094 176.870 0.135 0.000 1.009 255 L CA -1.005 53.917 54.840 0.137 0.000 0.819 255 L CB 2.024 44.121 42.059 0.064 0.000 1.323 255 L HN 0.486 nan 8.230 nan 0.000 0.425 256 D N 0.590 121.038 120.400 0.080 0.000 2.447 256 D HA 0.091 4.733 4.640 0.005 0.000 0.265 256 D C 0.606 176.919 176.300 0.021 0.000 1.250 256 D CA -0.464 53.572 54.000 0.061 0.000 1.046 256 D CB 0.810 41.636 40.800 0.042 0.000 1.095 256 D HN 0.617 nan 8.370 nan 0.000 0.555 257 K N -0.091 120.316 120.400 0.012 0.000 2.025 257 K HA -0.107 4.215 4.320 0.005 0.000 0.207 257 K C 1.927 178.525 176.600 -0.004 0.000 1.049 257 K CA 0.953 57.238 56.287 -0.004 0.000 0.933 257 K CB -0.233 32.266 32.500 -0.003 0.000 0.714 257 K HN 0.426 nan 8.250 nan 0.000 0.438 258 E N 1.210 121.412 120.200 0.004 0.000 2.021 258 E HA -0.207 4.145 4.350 0.005 0.000 0.200 258 E C 2.067 178.668 176.600 0.001 0.000 1.015 258 E CA 1.601 58.004 56.400 0.005 0.000 0.824 258 E CB -0.266 29.441 29.700 0.010 0.000 0.762 258 E HN 0.320 nan 8.360 nan 0.000 0.454 259 I N 0.289 120.858 120.570 -0.002 0.000 2.530 259 I HA -0.284 3.889 4.170 0.005 0.000 0.257 259 I C 2.000 178.099 176.117 -0.029 0.000 1.179 259 I CA 0.867 62.157 61.300 -0.015 0.000 1.440 259 I CB -0.013 37.976 38.000 -0.019 0.000 1.087 259 I HN 0.099 nan 8.210 nan 0.000 0.440 260 A N 0.112 122.917 122.820 -0.026 0.000 1.849 260 A HA -0.028 4.295 4.320 0.005 0.000 0.214 260 A C 0.915 178.477 177.584 -0.036 0.000 1.269 260 A CA 0.592 52.605 52.037 -0.040 0.000 0.605 260 A CB -0.529 18.446 19.000 -0.042 0.000 0.937 260 A HN 0.533 nan 8.150 nan 0.000 0.461 261 E N 0.000 120.184 120.200 -0.026 0.000 2.725 261 E HA 0.000 4.353 4.350 0.005 0.000 0.291 261 E CA 0.000 56.388 56.400 -0.019 0.000 0.976 261 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 261 E HN 0.000 nan 8.360 nan 0.000 0.440