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 2ete_1_B DATA FIRST_RESID 1 DATA SEQUENCE SDPDPLQDFc VADLDGKAVS VNGHTcKPMS EAGDDFLFSS KLTKAGNTST DATA SEQUENCE PNGSAVTELD VAEWPGTNTL GVSMNRVDFA PGGTNPPHIH PRATEIGMVM DATA SEQUENCE KGELLVGILG SLDSGNKLYS RVVRAGETFV IPRGLMHFQF NVGKTEAYMV DATA SEQUENCE VSFNSQNPGI VFVPLTLFGS DPPIPTPVLT KALRVEAGVV ELLKSKFAGG DATA SEQUENCE S 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.597 174.600 -0.005 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 D N 2.764 123.161 120.400 -0.005 0.000 2.629 2 D HA 0.299 4.939 4.640 0.000 0.000 0.228 2 D C -2.219 174.072 176.300 -0.015 0.000 1.127 2 D CA 0.371 54.365 54.000 -0.011 0.000 0.855 2 D CB -0.181 40.612 40.800 -0.011 0.000 1.180 2 D HN 0.372 nan 8.370 nan 0.000 0.484 3 P HA 0.032 nan 4.420 nan 0.000 0.265 3 P C -0.410 176.877 177.300 -0.022 0.000 1.193 3 P CA -0.023 63.066 63.100 -0.019 0.000 0.765 3 P CB 0.469 32.157 31.700 -0.020 0.000 0.823 4 D N 3.288 123.674 120.400 -0.024 0.000 2.400 4 D HA 0.090 4.730 4.640 0.000 0.000 0.238 4 D C -1.774 174.507 176.300 -0.033 0.000 1.157 4 D CA -0.673 53.310 54.000 -0.029 0.000 0.889 4 D CB -0.430 40.352 40.800 -0.029 0.000 1.199 4 D HN 0.307 nan 8.370 nan 0.000 0.436 5 P HA 0.121 nan 4.420 nan 0.000 0.274 5 P C 0.002 177.273 177.300 -0.050 0.000 1.231 5 P CA -0.173 62.899 63.100 -0.047 0.000 0.790 5 P CB 0.814 32.477 31.700 -0.061 0.000 0.951 6 L N 0.232 121.426 121.223 -0.048 0.000 2.857 6 L HA 0.161 4.501 4.340 0.000 0.000 0.249 6 L C 0.885 177.721 176.870 -0.057 0.000 1.172 6 L CA 0.034 54.846 54.840 -0.046 0.000 0.980 6 L CB -0.115 41.923 42.059 -0.034 0.000 1.299 6 L HN 0.484 nan 8.230 nan 0.000 0.535 7 Q N -2.533 117.220 119.800 -0.079 0.000 2.841 7 Q HA 0.160 4.500 4.340 0.000 0.000 0.309 7 Q C -0.804 175.083 176.000 -0.188 0.000 0.868 7 Q CA -0.611 55.128 55.803 -0.107 0.000 0.760 7 Q CB 0.811 29.505 28.738 -0.074 0.000 1.454 7 Q HN -0.198 nan 8.270 nan 0.000 0.449 8 D N 0.188 120.401 120.400 -0.313 0.000 2.078 8 D HA 0.129 4.769 4.640 0.000 0.000 0.193 8 D C 0.058 175.905 176.300 -0.754 0.000 0.990 8 D CA 1.732 55.316 54.000 -0.693 0.000 0.827 8 D CB 0.038 40.169 40.800 -1.114 0.000 0.975 8 D HN 0.350 nan 8.370 nan 0.000 0.451 9 F N -1.679 118.275 119.950 0.007 0.000 2.588 9 F HA 0.468 4.995 4.527 0.000 0.000 0.314 9 F C -0.311 175.436 175.800 -0.089 0.000 1.069 9 F CA -1.139 56.851 58.000 -0.016 0.000 0.931 9 F CB 2.246 41.254 39.000 0.013 0.000 1.260 9 F HN -0.275 nan 8.300 nan 0.000 0.465 10 c N 2.825 121.466 118.600 0.068 0.000 3.166 10 c HA 0.409 4.979 4.570 0.000 0.000 0.277 10 c C -0.774 173.281 174.090 -0.057 0.000 0.984 10 c CA -0.584 55.735 56.329 -0.017 0.000 1.142 10 c CB -0.730 41.777 42.510 -0.005 0.000 1.721 10 c HN 0.616 nan 8.230 nan 0.000 0.628 11 V N 3.781 123.600 119.914 -0.157 0.000 2.540 11 V HA 0.296 4.416 4.120 0.000 0.000 0.297 11 V C 1.234 177.278 176.094 -0.083 0.000 1.024 11 V CA 0.550 62.758 62.300 -0.153 0.000 1.105 11 V CB 0.709 32.361 31.823 -0.285 0.000 0.938 11 V HN 0.907 nan 8.190 nan 0.000 0.482 12 A N 4.092 126.876 122.820 -0.060 0.000 2.546 12 A HA 0.121 4.441 4.320 0.000 0.000 0.243 12 A C 0.406 177.941 177.584 -0.081 0.000 1.063 12 A CA -0.052 51.940 52.037 -0.074 0.000 0.757 12 A CB -0.117 18.757 19.000 -0.211 0.000 0.991 12 A HN 0.884 nan 8.150 nan 0.000 0.503 13 D N 2.732 123.107 120.400 -0.041 0.000 2.393 13 D HA 0.296 4.936 4.640 0.000 0.000 0.232 13 D C 0.411 176.692 176.300 -0.031 0.000 1.192 13 D CA -0.051 53.932 54.000 -0.027 0.000 0.882 13 D CB 0.279 41.078 40.800 -0.001 0.000 1.038 13 D HN 0.426 nan 8.370 nan 0.000 0.499 14 L N 2.598 123.785 121.223 -0.060 0.000 2.629 14 L HA 0.143 4.483 4.340 0.000 0.000 0.230 14 L C 1.096 177.962 176.870 -0.006 0.000 1.151 14 L CA -0.220 54.582 54.840 -0.064 0.000 0.924 14 L CB -0.074 41.925 42.059 -0.101 0.000 1.137 14 L HN 0.369 nan 8.230 nan 0.000 0.457 15 D N 0.973 121.376 120.400 0.004 0.000 2.493 15 D HA -0.050 4.590 4.640 0.000 0.000 0.240 15 D C 1.222 177.537 176.300 0.025 0.000 1.142 15 D CA 0.528 54.535 54.000 0.013 0.000 0.872 15 D CB 1.947 42.754 40.800 0.011 0.000 1.173 15 D HN 0.216 nan 8.370 nan 0.000 0.467 16 G N 4.014 112.828 108.800 0.023 0.000 2.470 16 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 16 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 16 G C 1.293 176.208 174.900 0.025 0.000 1.121 16 G CA 0.398 45.515 45.100 0.028 0.000 0.766 16 G HN 0.441 nan 8.290 nan 0.000 0.553 17 K N 0.511 120.923 120.400 0.021 0.000 2.374 17 K HA 0.337 4.657 4.320 0.000 0.000 0.196 17 K C 1.183 177.794 176.600 0.019 0.000 1.023 17 K CA 0.122 56.419 56.287 0.017 0.000 1.103 17 K CB 0.361 32.868 32.500 0.013 0.000 0.848 17 K HN 0.264 nan 8.250 nan 0.000 0.528 18 A N 1.606 124.440 122.820 0.025 0.000 2.483 18 A HA 0.114 4.434 4.320 0.000 0.000 0.238 18 A C 0.440 178.039 177.584 0.026 0.000 1.070 18 A CA -0.239 51.815 52.037 0.027 0.000 0.770 18 A CB 0.352 19.375 19.000 0.038 0.000 1.008 18 A HN 0.064 nan 8.150 nan 0.000 0.497 19 V N 2.568 122.493 119.914 0.019 0.000 2.788 19 V HA 0.291 4.411 4.120 0.000 0.000 0.307 19 V C 0.834 176.937 176.094 0.015 0.000 1.069 19 V CA 0.813 63.121 62.300 0.013 0.000 1.173 19 V CB 1.214 33.042 31.823 0.007 0.000 0.925 19 V HN 1.071 nan 8.190 nan 0.000 0.492 20 S N 4.938 120.640 115.700 0.004 0.000 2.508 20 S HA 0.739 5.209 4.470 0.000 0.000 0.284 20 S C -0.575 174.010 174.600 -0.025 0.000 1.192 20 S CA -0.039 58.155 58.200 -0.010 0.000 1.070 20 S CB 1.039 64.231 63.200 -0.013 0.000 1.004 20 S HN 1.467 nan 8.310 nan 0.000 0.493 21 V N 2.506 122.391 119.914 -0.047 0.000 3.182 21 V HA 0.642 4.762 4.120 0.000 0.000 0.308 21 V C -0.239 175.803 176.094 -0.086 0.000 1.240 21 V CA -1.496 60.773 62.300 -0.051 0.000 1.063 21 V CB 1.307 33.109 31.823 -0.034 0.000 1.076 21 V HN 0.779 nan 8.190 nan 0.000 0.446 22 N N 1.128 119.786 118.700 -0.070 0.000 2.414 22 N HA 0.439 5.179 4.740 0.000 0.000 0.268 22 N C 0.669 176.115 175.510 -0.107 0.000 1.286 22 N CA 2.339 55.340 53.050 -0.081 0.000 0.896 22 N CB 0.032 38.487 38.487 -0.053 0.000 1.093 22 N HN 1.707 nan 8.380 nan 0.000 0.480 23 G N 2.773 111.467 108.800 -0.178 0.000 2.552 23 G HA2 -0.208 3.752 3.960 0.000 0.000 0.267 23 G HA3 -0.208 3.752 3.960 0.000 0.000 0.267 23 G C -1.016 173.591 174.900 -0.489 0.000 1.174 23 G CA -0.104 44.852 45.100 -0.240 0.000 0.955 23 G HN 0.773 nan 8.290 nan 0.000 0.546 24 H N 0.729 119.792 119.070 -0.011 0.000 2.974 24 H HA 0.546 5.102 4.556 0.000 0.000 0.366 24 H C 0.594 175.914 175.328 -0.013 0.000 1.155 24 H CA 0.170 56.212 56.048 -0.009 0.000 1.186 24 H CB 1.367 31.126 29.762 -0.006 0.000 1.799 24 H HN 1.001 nan 8.280 nan 0.000 0.541 25 T N -0.538 114.082 114.554 0.110 0.000 2.734 25 T HA 0.238 4.588 4.350 0.000 0.000 0.314 25 T C 0.622 175.352 174.700 0.051 0.000 1.057 25 T CA -0.339 61.795 62.100 0.057 0.000 1.047 25 T CB 0.134 69.024 68.868 0.038 0.000 0.991 25 T HN 0.499 nan 8.240 nan 0.000 0.540 26 c N 1.885 120.494 118.600 0.016 0.000 2.493 26 c HA 0.607 5.177 4.570 0.000 0.000 0.326 26 c C 0.423 174.497 174.090 -0.026 0.000 1.200 26 c CA -1.266 55.056 56.329 -0.011 0.000 1.739 26 c CB 1.312 43.810 42.510 -0.020 0.000 2.300 26 c HN 0.833 nan 8.230 nan 0.000 0.500 27 K N 1.976 122.346 120.400 -0.051 0.000 2.382 27 K HA 0.235 4.555 4.320 0.000 0.000 0.275 27 K C -2.333 174.231 176.600 -0.060 0.000 1.009 27 K CA -1.108 55.146 56.287 -0.056 0.000 0.970 27 K CB -0.076 32.378 32.500 -0.078 0.000 0.934 27 K HN 0.420 nan 8.250 nan 0.000 0.479 28 P HA 0.035 nan 4.420 nan 0.000 0.267 28 P C 1.005 178.274 177.300 -0.052 0.000 1.200 28 P CA -0.134 62.946 63.100 -0.033 0.000 0.772 28 P CB 0.426 32.115 31.700 -0.018 0.000 0.855 29 M N 1.598 121.173 119.600 -0.041 0.000 2.202 29 M HA -0.131 4.349 4.480 0.000 0.000 0.262 29 M C 1.812 178.096 176.300 -0.027 0.000 1.063 29 M CA 1.948 57.218 55.300 -0.050 0.000 1.097 29 M CB -1.901 30.703 32.600 0.008 0.000 1.382 29 M HN 0.457 nan 8.290 nan 0.000 0.413 30 S N -0.407 115.288 115.700 -0.008 0.000 2.469 30 S HA -0.120 4.350 4.470 0.000 0.000 0.238 30 S C 1.375 175.975 174.600 0.001 0.000 0.998 30 S CA 1.060 59.263 58.200 0.005 0.000 0.957 30 S CB -0.404 62.800 63.200 0.007 0.000 0.764 30 S HN 0.631 nan 8.310 nan 0.000 0.514 31 E N 0.237 120.428 120.200 -0.015 0.000 2.526 31 E HA 0.407 4.757 4.350 0.000 0.000 0.208 31 E C 1.717 178.305 176.600 -0.020 0.000 0.997 31 E CA 0.326 56.719 56.400 -0.012 0.000 0.961 31 E CB 0.304 29.995 29.700 -0.015 0.000 1.030 31 E HN 0.625 nan 8.360 nan 0.000 0.483 32 A N 1.421 124.209 122.820 -0.054 0.000 2.067 32 A HA 0.310 4.630 4.320 0.000 0.000 0.217 32 A C 1.375 179.009 177.584 0.083 0.000 1.156 32 A CA 1.001 52.975 52.037 -0.105 0.000 0.683 32 A CB -0.413 18.343 19.000 -0.407 0.000 0.808 32 A HN 0.301 nan 8.150 nan 0.000 0.455 33 G N -0.793 108.075 108.800 0.113 0.000 2.693 33 G HA2 -0.189 3.771 3.960 0.000 0.000 0.226 33 G HA3 -0.189 3.771 3.960 0.000 0.000 0.226 33 G C -0.197 174.856 174.900 0.254 0.000 1.354 33 G CA 0.144 45.340 45.100 0.160 0.000 0.873 33 G HN 0.204 nan 8.290 nan 0.000 0.562 34 D N 0.009 120.503 120.400 0.157 0.000 2.398 34 D HA 0.197 4.837 4.640 0.000 0.000 0.210 34 D C 0.920 177.217 176.300 -0.006 0.000 1.094 34 D CA 0.459 54.499 54.000 0.067 0.000 0.839 34 D CB 0.393 41.211 40.800 0.031 0.000 0.963 34 D HN 0.374 nan 8.370 nan 0.000 0.506 35 D N -0.234 120.214 120.400 0.080 0.000 2.469 35 D HA 0.031 4.671 4.640 0.000 0.000 0.215 35 D C 1.598 178.006 176.300 0.180 0.000 1.154 35 D CA -0.157 53.931 54.000 0.148 0.000 0.832 35 D CB 0.016 40.886 40.800 0.116 0.000 1.008 35 D HN 0.258 nan 8.370 nan 0.000 0.506 36 F N 0.128 120.159 119.950 0.136 0.000 2.333 36 F HA 0.032 4.559 4.527 0.000 0.000 0.300 36 F C 1.527 177.437 175.800 0.184 0.000 1.083 36 F CA 0.529 58.609 58.000 0.133 0.000 1.395 36 F CB -0.792 38.225 39.000 0.029 0.000 1.056 36 F HN -0.150 nan 8.300 nan 0.000 0.529 37 L N -0.658 120.324 121.223 -0.402 0.000 2.627 37 L HA 0.190 4.530 4.340 0.000 0.000 0.233 37 L C -0.767 175.910 176.870 -0.322 0.000 1.144 37 L CA 0.005 54.581 54.840 -0.441 0.000 0.892 37 L CB -0.571 40.950 42.059 -0.898 0.000 1.039 37 L HN 0.058 nan 8.230 nan 0.000 0.442 38 F N -1.834 118.311 119.950 0.325 0.000 2.576 38 F HA 0.547 5.074 4.527 0.000 0.000 0.313 38 F C 0.170 175.845 175.800 -0.208 0.000 1.078 38 F CA -0.742 57.329 58.000 0.117 0.000 0.921 38 F CB 2.056 41.048 39.000 -0.012 0.000 1.232 38 F HN -0.385 nan 8.300 nan 0.000 0.459 39 S N -0.159 115.336 115.700 -0.342 0.000 2.556 39 S HA 0.556 5.026 4.470 0.000 0.000 0.271 39 S C -0.260 174.150 174.600 -0.317 0.000 1.135 39 S CA -0.176 57.687 58.200 -0.563 0.000 0.858 39 S CB 1.567 64.009 63.200 -1.262 0.000 1.114 39 S HN 0.746 nan 8.310 nan 0.000 0.468 40 S N 2.199 117.762 115.700 -0.228 0.000 2.730 40 S HA 0.316 4.786 4.470 0.000 0.000 0.244 40 S C 0.747 175.268 174.600 -0.131 0.000 1.022 40 S CA -0.465 57.647 58.200 -0.147 0.000 1.014 40 S CB -0.063 63.078 63.200 -0.099 0.000 0.963 40 S HN 0.667 nan 8.310 nan 0.000 0.540 41 K N 1.131 121.431 120.400 -0.166 0.000 2.362 41 K HA 0.206 4.526 4.320 0.000 0.000 0.200 41 K C 0.841 177.396 176.600 -0.075 0.000 1.046 41 K CA 0.782 57.004 56.287 -0.110 0.000 0.952 41 K CB -0.255 32.181 32.500 -0.106 0.000 0.753 41 K HN 0.463 nan 8.250 nan 0.000 0.466 42 L N 0.750 121.926 121.223 -0.078 0.000 2.700 42 L HA 0.041 4.381 4.340 0.000 0.000 0.234 42 L C 1.821 178.665 176.870 -0.044 0.000 1.156 42 L CA 0.134 54.952 54.840 -0.037 0.000 0.946 42 L CB -0.183 41.877 42.059 0.002 0.000 1.216 42 L HN 0.209 nan 8.230 nan 0.000 0.493 43 T N -3.204 111.314 114.554 -0.059 0.000 2.995 43 T HA -0.046 4.304 4.350 0.000 0.000 0.269 43 T C 0.870 175.519 174.700 -0.086 0.000 1.091 43 T CA 0.635 62.700 62.100 -0.059 0.000 1.128 43 T CB 0.030 68.866 68.868 -0.053 0.000 0.891 43 T HN 0.150 nan 8.240 nan 0.000 0.492 44 K N 0.958 121.305 120.400 -0.089 0.000 2.259 44 K HA 0.716 5.036 4.320 0.000 0.000 0.252 44 K C -0.553 175.970 176.600 -0.127 0.000 0.936 44 K CA -0.807 55.419 56.287 -0.102 0.000 0.810 44 K CB 1.933 34.390 32.500 -0.071 0.000 1.143 44 K HN 0.235 nan 8.250 nan 0.000 0.427 45 A N 1.638 124.365 122.820 -0.155 0.000 2.477 45 A HA 0.382 4.702 4.320 0.000 0.000 0.246 45 A C 0.480 178.009 177.584 -0.091 0.000 1.078 45 A CA 0.096 52.036 52.037 -0.161 0.000 0.770 45 A CB 0.029 18.932 19.000 -0.162 0.000 1.011 45 A HN 0.789 nan 8.150 nan 0.000 0.494 46 G N 1.261 110.017 108.800 -0.073 0.000 2.569 46 G HA2 0.297 4.257 3.960 0.000 0.000 0.249 46 G HA3 0.297 4.257 3.960 0.000 0.000 0.249 46 G C 0.201 175.074 174.900 -0.046 0.000 1.216 46 G CA -0.551 44.519 45.100 -0.050 0.000 0.845 46 G HN 0.805 nan 8.290 nan 0.000 0.568 47 N N 0.048 118.726 118.700 -0.038 0.000 2.411 47 N HA 0.031 4.771 4.740 0.000 0.000 0.259 47 N C 1.445 176.933 175.510 -0.038 0.000 1.103 47 N CA 0.191 53.221 53.050 -0.033 0.000 0.954 47 N CB 1.045 39.516 38.487 -0.027 0.000 1.085 47 N HN 0.469 nan 8.380 nan 0.000 0.485 48 T N -0.594 113.940 114.554 -0.033 0.000 3.169 48 T HA 0.075 4.425 4.350 0.000 0.000 0.250 48 T C 0.535 175.216 174.700 -0.031 0.000 1.111 48 T CA -0.155 61.922 62.100 -0.038 0.000 1.010 48 T CB -0.168 68.689 68.868 -0.018 0.000 0.984 48 T HN 0.235 nan 8.240 nan 0.000 0.537 49 S N 3.253 118.936 115.700 -0.028 0.000 4.183 49 S HA 0.327 4.797 4.470 0.000 0.000 0.195 49 S C 0.520 175.099 174.600 -0.034 0.000 1.421 49 S CA -0.585 57.599 58.200 -0.026 0.000 0.920 49 S CB -0.593 62.594 63.200 -0.022 0.000 1.525 49 S HN 0.829 nan 8.310 nan 0.000 0.447 50 T N -1.354 113.176 114.554 -0.041 0.000 2.916 50 T HA 0.517 4.867 4.350 0.000 0.000 0.292 50 T C -2.364 172.303 174.700 -0.054 0.000 1.064 50 T CA -2.068 60.001 62.100 -0.051 0.000 1.011 50 T CB 1.373 70.203 68.868 -0.063 0.000 1.152 50 T HN -0.117 nan 8.240 nan 0.000 0.510 51 P HA -0.093 nan 4.420 nan 0.000 0.216 51 P C 1.261 178.528 177.300 -0.055 0.000 1.153 51 P CA 1.016 64.070 63.100 -0.078 0.000 0.858 51 P CB -0.026 31.602 31.700 -0.119 0.000 0.789 52 N N -1.247 117.419 118.700 -0.056 0.000 2.309 52 N HA -0.049 4.691 4.740 0.000 0.000 0.182 52 N C 1.452 176.969 175.510 0.013 0.000 1.018 52 N CA 1.701 54.741 53.050 -0.018 0.000 0.876 52 N CB -0.761 37.692 38.487 -0.058 0.000 0.972 52 N HN 0.221 nan 8.380 nan 0.000 0.434 53 G N -0.052 108.739 108.800 -0.016 0.000 2.137 53 G HA2 -0.246 3.714 3.960 0.000 0.000 0.237 53 G HA3 -0.246 3.714 3.960 0.000 0.000 0.237 53 G C -0.094 174.794 174.900 -0.020 0.000 1.002 53 G CA 0.676 45.774 45.100 -0.004 0.000 0.702 53 G HN 0.683 nan 8.290 nan 0.000 0.515 54 S N -1.517 114.131 115.700 -0.086 0.000 2.618 54 S HA 0.958 5.428 4.470 0.000 0.000 0.277 54 S C -0.447 174.043 174.600 -0.184 0.000 1.138 54 S CA 0.141 58.200 58.200 -0.234 0.000 0.844 54 S CB 2.508 65.434 63.200 -0.456 0.000 1.127 54 S HN 1.980 nan 8.310 nan 0.000 0.474 55 A N 1.173 123.867 122.820 -0.209 0.000 2.374 55 A HA 0.729 5.049 4.320 0.000 0.000 0.305 55 A C -1.003 176.529 177.584 -0.087 0.000 1.053 55 A CA -0.758 51.213 52.037 -0.110 0.000 0.726 55 A CB 1.450 20.405 19.000 -0.074 0.000 1.229 55 A HN 1.017 nan 8.150 nan 0.000 0.431 56 V N 2.405 122.312 119.914 -0.012 0.000 2.383 56 V HA 0.415 4.535 4.120 0.000 0.000 0.275 56 V C 0.188 176.314 176.094 0.054 0.000 1.036 56 V CA -0.176 62.153 62.300 0.048 0.000 0.889 56 V CB 1.357 33.250 31.823 0.116 0.000 0.985 56 V HN 0.872 nan 8.190 nan 0.000 0.459 57 T N 5.256 119.846 114.554 0.060 0.000 2.781 57 T HA 0.306 4.656 4.350 0.000 0.000 0.305 57 T C -0.027 174.727 174.700 0.089 0.000 1.001 57 T CA -0.354 61.779 62.100 0.055 0.000 0.950 57 T CB 0.286 69.172 68.868 0.029 0.000 0.955 57 T HN 0.685 nan 8.240 nan 0.000 0.471 58 E N 2.002 122.256 120.200 0.089 0.000 2.331 58 E HA 0.267 4.617 4.350 0.000 0.000 0.272 58 E C -0.440 176.232 176.600 0.121 0.000 1.036 58 E CA -0.592 55.876 56.400 0.112 0.000 0.864 58 E CB 0.980 30.734 29.700 0.090 0.000 1.035 58 E HN 0.234 nan 8.360 nan 0.000 0.408 59 L N 4.115 125.441 121.223 0.173 0.000 2.913 59 L HA 0.133 4.473 4.340 0.000 0.000 0.283 59 L C -0.769 176.269 176.870 0.280 0.000 1.336 59 L CA -0.219 54.759 54.840 0.229 0.000 0.815 59 L CB -0.018 42.188 42.059 0.244 0.000 1.188 59 L HN 0.450 nan 8.230 nan 0.000 0.551 60 D N -1.688 118.820 120.400 0.181 0.000 2.447 60 D HA -0.018 4.622 4.640 0.000 0.000 0.265 60 D C 1.420 177.807 176.300 0.146 0.000 1.250 60 D CA -0.240 53.837 54.000 0.129 0.000 1.046 60 D CB 0.564 41.393 40.800 0.049 0.000 1.095 60 D HN -0.090 nan 8.370 nan 0.000 0.555 61 V N -0.121 119.849 119.914 0.094 0.000 2.469 61 V HA -0.202 3.918 4.120 0.000 0.000 0.251 61 V C 2.240 178.355 176.094 0.035 0.000 1.064 61 V CA 2.637 64.979 62.300 0.070 0.000 1.066 61 V CB -1.033 30.836 31.823 0.077 0.000 0.667 61 V HN 0.688 nan 8.190 nan 0.000 0.461 62 A N -0.867 121.981 122.820 0.047 0.000 1.972 62 A HA -0.133 4.187 4.320 0.000 0.000 0.219 62 A C 2.098 179.710 177.584 0.047 0.000 1.169 62 A CA 1.680 53.726 52.037 0.015 0.000 0.635 62 A CB -0.283 18.745 19.000 0.046 0.000 0.810 62 A HN 0.622 nan 8.150 nan 0.000 0.446 63 E N -2.993 117.267 120.200 0.100 0.000 2.389 63 E HA 0.005 4.355 4.350 0.000 0.000 0.199 63 E C -0.303 176.413 176.600 0.194 0.000 0.978 63 E CA 0.097 56.564 56.400 0.113 0.000 0.912 63 E CB 0.287 30.048 29.700 0.101 0.000 0.907 63 E HN 0.685 nan 8.360 nan 0.000 0.494 64 W N 3.433 124.744 121.300 0.018 0.000 2.291 64 W HA 0.321 4.981 4.660 0.000 0.000 0.288 64 W C -2.325 174.208 176.519 0.023 0.000 0.976 64 W CA -2.877 54.487 57.345 0.031 0.000 1.744 64 W CB 0.930 30.416 29.460 0.044 0.000 1.815 64 W HN -0.130 nan 8.180 nan 0.000 0.396 65 P HA -0.101 nan 4.420 nan 0.000 0.222 65 P C 1.668 178.990 177.300 0.036 0.000 1.147 65 P CA 1.731 64.872 63.100 0.068 0.000 0.790 65 P CB 0.060 31.777 31.700 0.028 0.000 0.780 66 G N 0.372 109.237 108.800 0.110 0.000 2.498 66 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 66 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 66 G C 1.445 176.242 174.900 -0.171 0.000 1.119 66 G CA 1.359 46.499 45.100 0.065 0.000 0.766 66 G HN 0.407 nan 8.290 nan 0.000 0.552 67 T N -1.448 112.883 114.554 -0.371 0.000 3.085 67 T HA 0.017 4.367 4.350 0.000 0.000 0.263 67 T C 1.120 175.735 174.700 -0.141 0.000 1.127 67 T CA 0.002 61.886 62.100 -0.360 0.000 1.103 67 T CB -0.204 68.419 68.868 -0.409 0.000 0.921 67 T HN 0.171 nan 8.240 nan 0.000 0.510 68 N N 2.706 121.364 118.700 -0.069 0.000 2.359 68 N HA 0.035 4.775 4.740 0.000 0.000 0.261 68 N C 1.126 176.629 175.510 -0.011 0.000 1.267 68 N CA 1.791 54.838 53.050 -0.006 0.000 0.864 68 N CB 0.029 38.527 38.487 0.018 0.000 1.063 68 N HN 0.559 nan 8.380 nan 0.000 0.474 69 T N -0.188 114.363 114.554 -0.005 0.000 7.679 69 T HA -0.260 4.090 4.350 0.000 0.000 0.300 69 T C 0.797 175.478 174.700 -0.033 0.000 2.098 69 T CA 1.456 63.547 62.100 -0.017 0.000 3.313 69 T CB -2.008 66.851 68.868 -0.016 0.000 1.898 69 T HN 0.399 nan 8.240 nan 0.000 1.144 70 L N 1.106 122.301 121.223 -0.047 0.000 2.558 70 L HA 0.468 4.808 4.340 0.000 0.000 0.225 70 L C 2.343 179.179 176.870 -0.058 0.000 1.128 70 L CA 0.555 55.358 54.840 -0.062 0.000 0.868 70 L CB -0.596 41.409 42.059 -0.091 0.000 1.006 70 L HN 0.833 nan 8.230 nan 0.000 0.454 71 G N 1.296 110.069 108.800 -0.045 0.000 2.147 71 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 71 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 71 G C 0.091 174.979 174.900 -0.019 0.000 1.005 71 G CA 0.304 45.388 45.100 -0.027 0.000 0.713 71 G HN 0.319 nan 8.290 nan 0.000 0.515 72 V N -3.462 116.431 119.914 -0.035 0.000 3.147 72 V HA 1.015 5.135 4.120 0.000 0.000 0.306 72 V C -0.106 175.987 176.094 -0.002 0.000 1.209 72 V CA 0.179 62.472 62.300 -0.012 0.000 1.023 72 V CB 1.777 33.571 31.823 -0.048 0.000 1.059 72 V HN 1.933 nan 8.190 nan 0.000 0.435 73 S N 1.984 117.745 115.700 0.102 0.000 2.661 73 S HA 0.869 5.339 4.470 0.000 0.000 0.268 73 S C -1.116 173.671 174.600 0.313 0.000 1.162 73 S CA -0.966 57.339 58.200 0.175 0.000 0.817 73 S CB 1.894 65.189 63.200 0.160 0.000 1.141 73 S HN 1.024 nan 8.310 nan 0.000 0.477 74 M N 1.527 121.347 119.600 0.366 0.000 2.631 74 M HA 0.570 5.050 4.480 0.000 0.000 0.288 74 M C -1.147 175.371 176.300 0.364 0.000 1.260 74 M CA -0.535 54.964 55.300 0.331 0.000 0.842 74 M CB 2.545 35.313 32.600 0.280 0.000 1.743 74 M HN 1.006 nan 8.290 nan 0.000 0.461 75 N N 0.092 118.980 118.700 0.314 0.000 2.825 75 N HA 0.599 5.339 4.740 0.000 0.000 0.253 75 N C -1.904 173.732 175.510 0.210 0.000 1.426 75 N CA -1.077 52.131 53.050 0.264 0.000 0.851 75 N CB 2.635 41.304 38.487 0.303 0.000 1.470 75 N HN 0.651 nan 8.380 nan 0.000 0.517 76 R N 1.004 121.614 120.500 0.184 0.000 2.637 76 R HA 0.599 4.939 4.340 0.000 0.000 0.291 76 R C -1.703 174.703 176.300 0.176 0.000 0.963 76 R CA -0.573 55.645 56.100 0.197 0.000 0.901 76 R CB 1.740 32.131 30.300 0.153 0.000 1.160 76 R HN 0.443 nan 8.270 nan 0.000 0.457 77 V N 3.267 123.314 119.914 0.221 0.000 2.531 77 V HA 0.309 4.429 4.120 0.000 0.000 0.301 77 V C -1.050 175.091 176.094 0.078 0.000 1.034 77 V CA -0.870 61.474 62.300 0.074 0.000 0.865 77 V CB 1.915 33.773 31.823 0.059 0.000 0.995 77 V HN 0.851 nan 8.190 nan 0.000 0.424 78 D N 3.620 123.960 120.400 -0.100 0.000 2.185 78 D HA 0.721 5.361 4.640 0.000 0.000 0.247 78 D C -1.114 175.057 176.300 -0.216 0.000 1.027 78 D CA -0.084 53.930 54.000 0.023 0.000 0.861 78 D CB 1.862 42.668 40.800 0.010 0.000 1.202 78 D HN 0.387 nan 8.370 nan 0.000 0.453 79 F N 1.024 121.028 119.950 0.090 0.000 2.518 79 F HA 0.562 5.089 4.527 -0.000 0.000 0.323 79 F C 0.454 176.259 175.800 0.009 0.000 1.129 79 F CA -1.242 56.782 58.000 0.040 0.000 0.920 79 F CB 1.540 40.556 39.000 0.027 0.000 1.160 79 F HN 0.313 nan 8.300 nan 0.000 0.440 80 A N 3.766 126.667 122.820 0.135 0.000 2.406 80 A HA 0.527 4.847 4.320 0.000 0.000 0.243 80 A C -2.535 175.073 177.584 0.040 0.000 1.082 80 A CA -1.453 50.625 52.037 0.068 0.000 0.786 80 A CB -0.311 18.705 19.000 0.026 0.000 1.029 80 A HN 0.448 nan 8.150 nan 0.000 0.495 81 P HA 0.214 nan 4.420 nan 0.000 0.263 81 P C 0.943 178.184 177.300 -0.098 0.000 1.195 81 P CA 1.964 65.037 63.100 -0.044 0.000 0.762 81 P CB 0.473 32.161 31.700 -0.019 0.000 0.799 82 G N 2.178 110.833 108.800 -0.241 0.000 2.184 82 G HA2 -0.189 3.771 3.960 0.000 0.000 0.264 82 G HA3 -0.189 3.771 3.960 0.000 0.000 0.264 82 G C 0.628 175.295 174.900 -0.388 0.000 0.975 82 G CA -0.109 44.767 45.100 -0.372 0.000 0.642 82 G HN 0.883 nan 8.290 nan 0.000 0.536 83 G N -1.004 107.663 108.800 -0.222 0.000 2.503 83 G HA2 0.584 4.544 3.960 0.000 0.000 0.257 83 G HA3 0.584 4.544 3.960 0.000 0.000 0.257 83 G C -0.141 174.810 174.900 0.084 0.000 1.214 83 G CA 0.838 45.932 45.100 -0.009 0.000 0.839 83 G HN 0.813 nan 8.290 nan 0.000 0.559 84 T N -0.247 114.458 114.554 0.251 0.000 2.893 84 T HA 0.390 4.740 4.350 0.000 0.000 0.291 84 T C -0.629 174.305 174.700 0.390 0.000 1.028 84 T CA -0.775 61.583 62.100 0.429 0.000 0.995 84 T CB 1.294 70.441 68.868 0.464 0.000 1.051 84 T HN 0.440 nan 8.240 nan 0.000 0.470 85 N N 4.884 123.924 118.700 0.566 0.000 2.500 85 N HA 0.419 5.159 4.740 0.000 0.000 0.236 85 N C -2.434 173.373 175.510 0.496 0.000 1.022 85 N CA -1.904 51.402 53.050 0.427 0.000 0.935 85 N CB 1.067 39.842 38.487 0.481 0.000 1.147 85 N HN 0.360 nan 8.380 nan 0.000 0.512 86 P HA 0.242 nan 4.420 nan 0.000 0.274 86 P C -2.697 174.882 177.300 0.466 0.000 1.246 86 P CA -1.304 62.013 63.100 0.362 0.000 0.795 86 P CB -0.341 31.503 31.700 0.239 0.000 1.006 87 P HA -0.077 nan 4.420 nan 0.000 0.257 87 P C -0.203 177.224 177.300 0.211 0.000 1.162 87 P CA 1.451 64.689 63.100 0.231 0.000 0.762 87 P CB -0.430 31.350 31.700 0.132 0.000 0.753 88 H N 2.166 121.174 119.070 -0.102 0.000 2.990 88 H HA 0.640 5.196 4.556 -0.000 0.000 0.336 88 H C -1.453 173.654 175.328 -0.368 0.000 1.306 88 H CA -1.048 54.855 56.048 -0.242 0.000 1.118 88 H CB 0.888 30.439 29.762 -0.352 0.000 1.856 88 H HN 0.143 nan 8.280 nan 0.000 0.538 89 I N 1.471 121.883 120.570 -0.264 0.000 2.647 89 I HA 0.192 4.362 4.170 0.000 0.000 0.295 89 I C -0.685 175.278 176.117 -0.256 0.000 1.078 89 I CA -0.740 60.455 61.300 -0.176 0.000 1.048 89 I CB 2.306 40.274 38.000 -0.053 0.000 1.239 89 I HN 0.496 nan 8.210 nan 0.000 0.421 90 H N 6.258 125.441 119.070 0.188 0.000 2.641 90 H HA 0.229 4.785 4.556 -0.000 0.000 0.295 90 H C -1.892 173.466 175.328 0.051 0.000 1.070 90 H CA -2.042 54.066 56.048 0.100 0.000 1.257 90 H CB 1.178 31.028 29.762 0.147 0.000 1.393 90 H HN 0.331 nan 8.280 nan 0.000 0.464 91 P HA -0.072 nan 4.420 nan 0.000 0.222 91 P C 0.650 177.981 177.300 0.053 0.000 1.147 91 P CA 1.016 64.147 63.100 0.052 0.000 0.790 91 P CB 0.487 32.199 31.700 0.019 0.000 0.780 92 R N -1.293 119.242 120.500 0.059 0.000 2.600 92 R HA 0.587 4.927 4.340 0.000 0.000 0.392 92 R C -0.095 176.233 176.300 0.047 0.000 1.032 92 R CA -0.121 56.000 56.100 0.036 0.000 1.139 92 R CB 1.210 31.515 30.300 0.007 0.000 1.400 92 R HN 0.052 nan 8.270 nan 0.000 0.566 93 A N 0.316 123.192 122.820 0.094 0.000 2.589 93 A HA 0.399 4.719 4.320 0.000 0.000 0.296 93 A C -0.511 177.174 177.584 0.168 0.000 1.062 93 A CA -0.607 51.502 52.037 0.120 0.000 0.686 93 A CB 1.471 20.548 19.000 0.127 0.000 1.282 93 A HN 0.035 nan 8.150 nan 0.000 0.404 94 T N -0.313 114.313 114.554 0.120 0.000 2.910 94 T HA 0.545 4.895 4.350 0.000 0.000 0.293 94 T C -0.069 174.686 174.700 0.091 0.000 1.015 94 T CA -0.046 62.108 62.100 0.091 0.000 1.094 94 T CB 0.846 69.727 68.868 0.022 0.000 0.968 94 T HN 0.774 nan 8.240 nan 0.000 0.521 95 E N 2.808 123.014 120.200 0.011 0.000 2.195 95 E HA 0.594 4.944 4.350 0.000 0.000 0.271 95 E C -1.351 175.114 176.600 -0.225 0.000 0.923 95 E CA -0.955 55.322 56.400 -0.204 0.000 0.790 95 E CB 1.442 31.081 29.700 -0.101 0.000 1.155 95 E HN 0.717 nan 8.360 nan 0.000 0.402 96 I N 3.364 123.716 120.570 -0.364 0.000 2.534 96 I HA 0.625 4.795 4.170 0.000 0.000 0.288 96 I C -0.825 174.976 176.117 -0.526 0.000 1.077 96 I CA -0.338 60.738 61.300 -0.373 0.000 1.051 96 I CB 1.526 39.375 38.000 -0.251 0.000 1.234 96 I HN 0.634 nan 8.210 nan 0.000 0.425 97 G N 6.747 115.020 108.800 -0.879 0.000 2.642 97 G HA2 0.651 4.611 3.960 0.000 0.000 0.293 97 G HA3 0.651 4.611 3.960 0.000 0.000 0.293 97 G C -1.838 172.552 174.900 -0.851 0.000 1.341 97 G CA -0.720 43.810 45.100 -0.950 0.000 0.916 97 G HN 0.569 nan 8.290 nan 0.000 0.474 98 M N 1.603 120.958 119.600 -0.408 0.000 2.327 98 M HA 0.532 5.012 4.480 0.000 0.000 0.298 98 M C -1.138 175.125 176.300 -0.062 0.000 1.065 98 M CA -0.706 54.471 55.300 -0.205 0.000 0.916 98 M CB 2.074 34.584 32.600 -0.150 0.000 1.630 98 M HN 0.273 nan 8.290 nan 0.000 0.442 99 V N 6.429 126.353 119.914 0.017 0.000 2.508 99 V HA 0.065 4.185 4.120 0.000 0.000 0.281 99 V C 0.874 176.881 176.094 -0.145 0.000 1.041 99 V CA -0.024 62.267 62.300 -0.014 0.000 1.016 99 V CB 1.275 33.114 31.823 0.028 0.000 0.984 99 V HN 0.965 nan 8.190 nan 0.000 0.478 100 M N 3.266 122.662 119.600 -0.341 0.000 2.545 100 M HA 0.265 4.745 4.480 0.000 0.000 0.264 100 M C 0.616 176.713 176.300 -0.338 0.000 1.155 100 M CA 0.946 55.969 55.300 -0.461 0.000 1.162 100 M CB -0.323 31.709 32.600 -0.946 0.000 1.330 100 M HN 0.586 nan 8.290 nan 0.000 0.479 101 K N -0.191 120.021 120.400 -0.314 0.000 2.525 101 K HA 0.496 4.816 4.320 0.000 0.000 0.254 101 K C -0.300 176.290 176.600 -0.017 0.000 0.934 101 K CA 0.289 56.534 56.287 -0.071 0.000 0.802 101 K CB 1.936 34.498 32.500 0.102 0.000 1.295 101 K HN 0.303 nan 8.250 nan 0.000 0.433 102 G N 2.229 111.029 108.800 0.001 0.000 2.587 102 G HA2 -0.173 3.787 3.960 0.000 0.000 0.212 102 G HA3 -0.173 3.787 3.960 0.000 0.000 0.212 102 G C -1.378 173.505 174.900 -0.027 0.000 1.327 102 G CA -0.575 44.525 45.100 -0.000 0.000 0.898 102 G HN 0.575 nan 8.290 nan 0.000 0.551 103 E N -0.279 119.896 120.200 -0.043 0.000 2.255 103 E HA 0.558 4.908 4.350 0.000 0.000 0.256 103 E C -0.639 175.904 176.600 -0.094 0.000 0.887 103 E CA -0.465 55.906 56.400 -0.047 0.000 0.782 103 E CB 1.759 31.448 29.700 -0.019 0.000 1.214 103 E HN 0.469 nan 8.360 nan 0.000 0.417 104 L N 3.828 124.982 121.223 -0.114 0.000 2.319 104 L HA 0.356 4.696 4.340 0.000 0.000 0.281 104 L C -0.631 176.182 176.870 -0.094 0.000 1.005 104 L CA -1.118 53.609 54.840 -0.188 0.000 0.828 104 L CB 1.181 43.049 42.059 -0.318 0.000 1.227 104 L HN 0.372 nan 8.230 nan 0.000 0.415 105 L N 5.489 126.713 121.223 0.002 0.000 2.477 105 L HA 0.255 4.595 4.340 0.000 0.000 0.272 105 L C -0.502 176.338 176.870 -0.049 0.000 1.157 105 L CA 0.515 55.386 54.840 0.052 0.000 0.889 105 L CB 0.873 43.063 42.059 0.220 0.000 1.158 105 L HN 0.280 nan 8.230 nan 0.000 0.473 106 V N 5.357 125.153 119.914 -0.195 0.000 2.409 106 V HA 0.750 4.870 4.120 0.000 0.000 0.291 106 V C 0.524 176.320 176.094 -0.497 0.000 1.020 106 V CA -0.234 61.815 62.300 -0.419 0.000 0.848 106 V CB 1.227 32.699 31.823 -0.584 0.000 0.990 106 V HN 0.939 nan 8.190 nan 0.000 0.430 107 G N 4.571 112.801 108.800 -0.949 0.000 2.530 107 G HA2 0.800 4.760 3.960 0.000 0.000 0.316 107 G HA3 0.800 4.760 3.960 0.000 0.000 0.316 107 G C -1.265 173.295 174.900 -0.566 0.000 1.298 107 G CA -0.492 44.037 45.100 -0.951 0.000 0.948 107 G HN 0.579 nan 8.290 nan 0.000 0.486 108 I N 1.324 121.790 120.570 -0.172 0.000 2.533 108 I HA 0.372 4.542 4.170 0.000 0.000 0.290 108 I C -0.703 175.491 176.117 0.129 0.000 1.056 108 I CA -0.554 60.746 61.300 0.000 0.000 1.057 108 I CB 2.388 40.391 38.000 0.006 0.000 1.240 108 I HN 0.176 nan 8.210 nan 0.000 0.423 109 L N 5.366 126.667 121.223 0.131 0.000 2.305 109 L HA 0.659 4.999 4.340 0.000 0.000 0.284 109 L C 0.787 177.739 176.870 0.136 0.000 1.013 109 L CA -0.340 54.581 54.840 0.136 0.000 0.819 109 L CB 1.576 43.708 42.059 0.122 0.000 1.227 109 L HN 0.707 nan 8.230 nan 0.000 0.417 110 G N 1.288 110.184 108.800 0.159 0.000 2.636 110 G HA2 0.347 4.307 3.960 0.000 0.000 0.246 110 G HA3 0.347 4.307 3.960 0.000 0.000 0.246 110 G C 0.315 175.263 174.900 0.080 0.000 1.216 110 G CA -0.137 45.045 45.100 0.137 0.000 0.854 110 G HN 0.656 nan 8.290 nan 0.000 0.572 111 S N 0.162 115.900 115.700 0.064 0.000 2.625 111 S HA 0.154 4.624 4.470 0.000 0.000 0.262 111 S C 1.640 176.260 174.600 0.035 0.000 1.223 111 S CA -0.209 58.017 58.200 0.043 0.000 0.993 111 S CB 0.629 63.850 63.200 0.035 0.000 1.051 111 S HN 0.600 nan 8.310 nan 0.000 0.562 112 L N 0.858 122.096 121.223 0.024 0.000 2.042 112 L HA -0.083 4.257 4.340 0.000 0.000 0.210 112 L C 1.761 178.643 176.870 0.019 0.000 1.076 112 L CA 2.122 56.973 54.840 0.018 0.000 0.749 112 L CB -1.272 40.795 42.059 0.013 0.000 0.893 112 L HN 0.735 nan 8.230 nan 0.000 0.432 113 D N -1.178 119.235 120.400 0.022 0.000 2.263 113 D HA -0.092 4.548 4.640 0.000 0.000 0.208 113 D C 1.832 178.149 176.300 0.029 0.000 0.971 113 D CA 1.165 55.178 54.000 0.022 0.000 0.867 113 D CB 0.058 40.870 40.800 0.021 0.000 0.929 113 D HN 0.309 nan 8.370 nan 0.000 0.492 114 S N -1.005 114.719 115.700 0.040 0.000 2.660 114 S HA 0.307 4.777 4.470 0.000 0.000 0.227 114 S C 1.345 175.966 174.600 0.036 0.000 0.948 114 S CA 0.336 58.569 58.200 0.056 0.000 0.948 114 S CB 0.557 63.814 63.200 0.095 0.000 0.779 114 S HN 0.381 nan 8.310 nan 0.000 0.487 115 G N 3.057 111.869 108.800 0.020 0.000 2.179 115 G HA2 -0.329 3.631 3.960 0.000 0.000 0.257 115 G HA3 -0.329 3.631 3.960 0.000 0.000 0.257 115 G C 0.113 175.011 174.900 -0.003 0.000 1.010 115 G CA 0.056 45.159 45.100 0.004 0.000 0.736 115 G HN 0.483 nan 8.290 nan 0.000 0.513 116 N N -1.171 117.536 118.700 0.011 0.000 2.716 116 N HA -0.180 4.560 4.740 0.000 0.000 0.250 116 N C 0.494 175.995 175.510 -0.015 0.000 1.033 116 N CA 1.974 55.031 53.050 0.012 0.000 0.727 116 N CB -0.520 37.973 38.487 0.010 0.000 0.950 116 N HN 1.020 nan 8.380 nan 0.000 0.541 117 K N 0.786 121.159 120.400 -0.043 0.000 2.368 117 K HA 0.189 4.509 4.320 0.000 0.000 0.282 117 K C 0.067 176.545 176.600 -0.204 0.000 1.035 117 K CA -0.441 55.741 56.287 -0.174 0.000 0.973 117 K CB 0.421 32.742 32.500 -0.299 0.000 0.957 117 K HN 0.155 nan 8.250 nan 0.000 0.474 118 L N 6.290 127.385 121.223 -0.213 0.000 2.257 118 L HA 0.285 4.625 4.340 0.000 0.000 0.290 118 L C -1.655 175.063 176.870 -0.254 0.000 1.044 118 L CA -0.087 54.682 54.840 -0.119 0.000 0.810 118 L CB 0.271 42.330 42.059 -0.000 0.000 1.193 118 L HN 0.512 nan 8.230 nan 0.000 0.425 119 Y N 3.885 124.180 120.300 -0.008 0.000 2.328 119 Y HA 0.657 5.207 4.550 -0.000 0.000 0.337 119 Y C 0.513 176.376 175.900 -0.061 0.000 1.008 119 Y CA -0.097 57.987 58.100 -0.025 0.000 1.129 119 Y CB 1.677 40.120 38.460 -0.028 0.000 1.185 119 Y HN 0.724 nan 8.280 nan 0.000 0.476 120 S N 4.085 119.835 115.700 0.083 0.000 2.547 120 S HA 0.918 5.388 4.470 0.000 0.000 0.270 120 S C -1.187 173.423 174.600 0.017 0.000 1.150 120 S CA -1.190 57.011 58.200 0.002 0.000 0.850 120 S CB 2.753 65.951 63.200 -0.004 0.000 1.118 120 S HN 0.878 nan 8.310 nan 0.000 0.461 121 R N -0.215 120.278 120.500 -0.011 0.000 2.712 121 R HA 0.667 5.007 4.340 0.000 0.000 0.272 121 R C -2.057 174.240 176.300 -0.005 0.000 1.032 121 R CA -1.165 54.940 56.100 0.007 0.000 0.874 121 R CB 0.784 31.096 30.300 0.019 0.000 1.256 121 R HN 0.453 nan 8.270 nan 0.000 0.468 122 V N 2.218 122.139 119.914 0.011 0.000 2.427 122 V HA 0.229 4.349 4.120 0.000 0.000 0.268 122 V C -0.121 175.975 176.094 0.003 0.000 1.046 122 V CA -0.398 61.907 62.300 0.008 0.000 0.970 122 V CB 1.132 32.968 31.823 0.022 0.000 1.001 122 V HN 0.454 nan 8.190 nan 0.000 0.476 123 V N 7.125 127.035 119.914 -0.008 0.000 2.394 123 V HA 0.514 4.634 4.120 0.000 0.000 0.282 123 V C 0.386 176.485 176.094 0.007 0.000 1.031 123 V CA -0.620 61.692 62.300 0.020 0.000 0.881 123 V CB 1.381 33.244 31.823 0.067 0.000 0.982 123 V HN 0.835 nan 8.190 nan 0.000 0.451 124 R N 2.387 122.892 120.500 0.009 0.000 2.944 124 R HA 0.793 5.133 4.340 0.000 0.000 0.233 124 R C 0.029 176.321 176.300 -0.012 0.000 1.346 124 R CA -0.746 55.351 56.100 -0.005 0.000 1.082 124 R CB 1.055 31.353 30.300 -0.003 0.000 1.434 124 R HN 0.774 nan 8.270 nan 0.000 0.510 125 A N 0.463 123.269 122.820 -0.024 0.000 2.566 125 A HA 0.328 4.648 4.320 0.000 0.000 0.245 125 A C 1.147 178.712 177.584 -0.031 0.000 1.056 125 A CA 1.177 53.190 52.037 -0.040 0.000 0.757 125 A CB -0.972 18.008 19.000 -0.034 0.000 0.979 125 A HN 0.908 nan 8.150 nan 0.000 0.508 126 G N 1.841 110.615 108.800 -0.044 0.000 2.225 126 G HA2 -0.223 3.737 3.960 0.000 0.000 0.254 126 G HA3 -0.223 3.737 3.960 0.000 0.000 0.254 126 G C 0.087 174.968 174.900 -0.032 0.000 0.988 126 G CA 0.586 45.663 45.100 -0.037 0.000 0.625 126 G HN 0.883 nan 8.290 nan 0.000 0.527 127 E N 0.982 121.172 120.200 -0.017 0.000 2.319 127 E HA 0.558 4.908 4.350 0.000 0.000 0.268 127 E C 0.527 177.128 176.600 0.002 0.000 1.050 127 E CA 0.259 56.659 56.400 -0.000 0.000 0.878 127 E CB 1.077 30.790 29.700 0.022 0.000 1.066 127 E HN 0.435 nan 8.360 nan 0.000 0.406 128 T N -1.036 113.514 114.554 -0.007 0.000 2.916 128 T HA 0.729 5.079 4.350 0.000 0.000 0.292 128 T C -0.712 173.998 174.700 0.017 0.000 1.064 128 T CA -0.936 61.107 62.100 -0.095 0.000 1.011 128 T CB 0.786 69.559 68.868 -0.159 0.000 1.152 128 T HN 0.436 nan 8.240 nan 0.000 0.510 129 F N -1.048 118.866 119.950 -0.060 0.000 2.645 129 F HA 0.860 5.387 4.527 -0.000 0.000 0.310 129 F C -1.529 174.219 175.800 -0.087 0.000 1.102 129 F CA -1.534 56.425 58.000 -0.069 0.000 0.952 129 F CB 1.359 40.323 39.000 -0.060 0.000 1.326 129 F HN 0.636 nan 8.300 nan 0.000 0.456 130 V N 3.776 123.755 119.914 0.109 0.000 2.709 130 V HA 0.681 4.801 4.120 0.000 0.000 0.308 130 V C -1.458 174.654 176.094 0.031 0.000 1.062 130 V CA -0.803 61.499 62.300 0.003 0.000 0.901 130 V CB 1.971 33.755 31.823 -0.065 0.000 1.003 130 V HN 0.728 nan 8.190 nan 0.000 0.425 131 I N 7.215 127.776 120.570 -0.014 0.000 2.420 131 I HA 0.426 4.596 4.170 0.000 0.000 0.282 131 I C -2.556 173.517 176.117 -0.074 0.000 1.019 131 I CA -2.165 59.076 61.300 -0.099 0.000 1.130 131 I CB 1.437 39.251 38.000 -0.310 0.000 1.262 131 I HN 0.407 nan 8.210 nan 0.000 0.454 132 P HA 0.017 nan 4.420 nan 0.000 0.266 132 P C 0.127 177.434 177.300 0.013 0.000 1.195 132 P CA -0.235 62.854 63.100 -0.019 0.000 0.768 132 P CB 0.454 32.142 31.700 -0.020 0.000 0.838 133 R N 2.870 123.392 120.500 0.038 0.000 2.481 133 R HA 0.022 4.362 4.340 0.000 0.000 0.291 133 R C 0.986 177.325 176.300 0.066 0.000 0.934 133 R CA 1.188 57.330 56.100 0.070 0.000 1.116 133 R CB -1.280 29.053 30.300 0.056 0.000 0.895 133 R HN 0.825 nan 8.270 nan 0.000 0.410 134 G N 3.156 112.013 108.800 0.094 0.000 2.179 134 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 134 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 134 G C 0.140 175.080 174.900 0.066 0.000 0.977 134 G CA 0.356 45.499 45.100 0.071 0.000 0.641 134 G HN 0.514 nan 8.290 nan 0.000 0.533 135 L N 0.654 121.922 121.223 0.075 0.000 2.350 135 L HA 0.550 4.890 4.340 0.000 0.000 0.275 135 L C 1.201 178.160 176.870 0.150 0.000 1.099 135 L CA -0.755 54.134 54.840 0.082 0.000 0.808 135 L CB 1.397 43.492 42.059 0.060 0.000 1.149 135 L HN 0.286 nan 8.230 nan 0.000 0.442 136 M N 4.416 124.084 119.600 0.113 0.000 2.239 136 M HA 0.164 4.644 4.480 0.000 0.000 0.348 136 M C -0.623 175.776 176.300 0.164 0.000 1.239 136 M CA 0.342 55.699 55.300 0.095 0.000 1.114 136 M CB 0.139 32.779 32.600 0.067 0.000 1.641 136 M HN 0.632 nan 8.290 nan 0.000 0.453 137 H N 2.764 121.774 119.070 -0.100 0.000 3.014 137 H HA 0.598 5.154 4.556 -0.000 0.000 0.337 137 H C -2.069 173.243 175.328 -0.026 0.000 1.320 137 H CA -0.981 54.989 56.048 -0.130 0.000 1.128 137 H CB 0.825 30.468 29.762 -0.197 0.000 1.862 137 H HN 0.718 nan 8.280 nan 0.000 0.536 138 F N -0.681 119.277 119.950 0.013 0.000 2.711 138 F HA 0.709 5.236 4.527 -0.000 0.000 0.313 138 F C -1.795 174.094 175.800 0.148 0.000 1.141 138 F CA -1.010 57.055 58.000 0.107 0.000 0.941 138 F CB 1.692 40.766 39.000 0.124 0.000 1.349 138 F HN 0.503 nan 8.300 nan 0.000 0.464 139 Q N 1.274 121.366 119.800 0.487 0.000 2.397 139 Q HA 0.690 5.030 4.340 0.000 0.000 0.275 139 Q C -2.056 174.235 176.000 0.485 0.000 1.090 139 Q CA -0.560 55.428 55.803 0.308 0.000 0.809 139 Q CB 3.229 32.066 28.738 0.165 0.000 1.362 139 Q HN 0.712 nan 8.270 nan 0.000 0.431 140 F N 1.515 121.520 119.950 0.093 0.000 2.573 140 F HA 0.446 4.973 4.527 0.000 0.000 0.316 140 F C -1.170 174.584 175.800 -0.077 0.000 1.148 140 F CA -0.798 57.257 58.000 0.091 0.000 0.940 140 F CB 1.467 40.569 39.000 0.169 0.000 1.214 140 F HN 0.505 nan 8.300 nan 0.000 0.448 141 N N 4.522 122.871 118.700 -0.586 0.000 2.402 141 N HA 0.144 4.884 4.740 0.000 0.000 0.252 141 N C 0.662 175.926 175.510 -0.409 0.000 1.118 141 N CA 0.075 52.861 53.050 -0.440 0.000 0.945 141 N CB 1.273 39.597 38.487 -0.270 0.000 1.147 141 N HN 0.589 nan 8.380 nan 0.000 0.495 142 V N 1.553 121.389 119.914 -0.129 0.000 3.608 142 V HA 0.435 4.555 4.120 0.000 0.000 0.269 142 V C 1.114 177.207 176.094 -0.002 0.000 1.245 142 V CA 0.332 62.645 62.300 0.022 0.000 1.138 142 V CB -0.572 31.333 31.823 0.136 0.000 0.841 142 V HN 0.406 nan 8.190 nan 0.000 0.451 143 G N 0.094 108.870 108.800 -0.040 0.000 2.557 143 G HA2 0.396 4.356 3.960 0.000 0.000 0.292 143 G HA3 0.396 4.356 3.960 0.000 0.000 0.292 143 G C 0.319 175.210 174.900 -0.015 0.000 1.237 143 G CA -0.525 44.565 45.100 -0.016 0.000 0.978 143 G HN 0.294 nan 8.290 nan 0.000 0.498 144 K N -1.098 119.302 120.400 0.000 0.000 2.379 144 K HA 0.118 4.438 4.320 0.000 0.000 0.194 144 K C 1.040 177.645 176.600 0.009 0.000 1.031 144 K CA 0.520 56.809 56.287 0.004 0.000 1.037 144 K CB 0.393 32.899 32.500 0.010 0.000 0.824 144 K HN 0.599 nan 8.250 nan 0.000 0.516 145 T N -2.063 112.499 114.554 0.014 0.000 2.949 145 T HA 0.256 4.606 4.350 0.000 0.000 0.287 145 T C -0.282 174.444 174.700 0.043 0.000 1.034 145 T CA -1.007 61.110 62.100 0.028 0.000 1.018 145 T CB 1.930 70.819 68.868 0.034 0.000 1.135 145 T HN -0.019 nan 8.240 nan 0.000 0.532 146 E N 0.050 120.288 120.200 0.063 0.000 2.414 146 E HA 0.444 4.794 4.350 0.000 0.000 0.263 146 E C -0.433 176.255 176.600 0.147 0.000 1.000 146 E CA -0.490 55.972 56.400 0.103 0.000 0.914 146 E CB 0.324 30.081 29.700 0.094 0.000 0.948 146 E HN 0.850 nan 8.360 nan 0.000 0.444 147 A N 4.140 127.084 122.820 0.205 0.000 2.354 147 A HA 0.655 4.975 4.320 0.000 0.000 0.321 147 A C -1.545 176.312 177.584 0.454 0.000 1.125 147 A CA -0.611 51.563 52.037 0.227 0.000 0.799 147 A CB 0.825 19.861 19.000 0.060 0.000 1.293 147 A HN 0.679 nan 8.150 nan 0.000 0.452 148 Y N -0.739 119.695 120.300 0.223 0.000 2.609 148 Y HA 0.765 5.315 4.550 -0.000 0.000 0.336 148 Y C -0.943 175.106 175.900 0.248 0.000 1.129 148 Y CA -1.298 56.978 58.100 0.294 0.000 1.040 148 Y CB 1.378 39.950 38.460 0.186 0.000 1.310 148 Y HN 0.960 nan 8.280 nan 0.000 0.460 149 M N 2.097 121.890 119.600 0.321 0.000 2.593 149 M HA 0.887 5.367 4.480 0.000 0.000 0.290 149 M C -2.250 174.195 176.300 0.242 0.000 1.244 149 M CA -1.128 54.276 55.300 0.172 0.000 0.857 149 M CB 2.574 35.376 32.600 0.337 0.000 1.738 149 M HN 0.469 nan 8.290 nan 0.000 0.461 150 V N 2.507 122.493 119.914 0.119 0.000 2.531 150 V HA 0.748 4.868 4.120 0.000 0.000 0.301 150 V C -0.425 175.674 176.094 0.009 0.000 1.034 150 V CA -0.623 61.748 62.300 0.118 0.000 0.865 150 V CB 1.673 33.564 31.823 0.114 0.000 0.995 150 V HN 0.808 nan 8.190 nan 0.000 0.424 151 V N 2.042 121.952 119.914 -0.006 0.000 3.001 151 V HA 0.934 5.054 4.120 0.000 0.000 0.314 151 V C -0.320 175.602 176.094 -0.286 0.000 1.099 151 V CA -0.333 61.847 62.300 -0.200 0.000 0.989 151 V CB 2.346 34.040 31.823 -0.214 0.000 1.040 151 V HN 0.725 nan 8.190 nan 0.000 0.434 152 S N 1.818 117.248 115.700 -0.450 0.000 2.599 152 S HA 0.918 5.388 4.470 0.000 0.000 0.294 152 S C -1.210 173.014 174.600 -0.626 0.000 1.094 152 S CA -0.315 57.673 58.200 -0.354 0.000 0.931 152 S CB 1.577 64.687 63.200 -0.150 0.000 1.093 152 S HN 0.679 nan 8.310 nan 0.000 0.488 153 F N 1.620 121.545 119.950 -0.042 0.000 2.588 153 F HA 0.393 4.920 4.527 0.000 0.000 0.314 153 F C 0.790 176.561 175.800 -0.049 0.000 1.069 153 F CA -1.147 56.816 58.000 -0.063 0.000 0.931 153 F CB 1.179 40.127 39.000 -0.086 0.000 1.260 153 F HN 0.564 nan 8.300 nan 0.000 0.465 154 N N 0.502 119.287 118.700 0.142 0.000 2.484 154 N HA 0.108 4.848 4.740 0.000 0.000 0.245 154 N C -0.718 174.830 175.510 0.063 0.000 1.184 154 N CA 0.090 53.181 53.050 0.068 0.000 0.884 154 N CB 0.777 39.282 38.487 0.029 0.000 1.182 154 N HN 0.418 nan 8.380 nan 0.000 0.493 155 S N -0.311 115.440 115.700 0.086 0.000 2.541 155 S HA 0.156 4.626 4.470 0.000 0.000 0.271 155 S C 0.614 175.226 174.600 0.019 0.000 1.133 155 S CA -0.706 57.511 58.200 0.029 0.000 0.876 155 S CB 1.319 64.520 63.200 0.002 0.000 1.105 155 S HN 0.369 nan 8.310 nan 0.000 0.470 156 Q N 2.120 121.919 119.800 -0.001 0.000 2.369 156 Q HA 0.087 4.427 4.340 0.000 0.000 0.206 156 Q C 0.375 176.374 176.000 -0.002 0.000 0.963 156 Q CA 1.029 56.832 55.803 0.001 0.000 0.894 156 Q CB -0.159 28.582 28.738 0.005 0.000 0.965 156 Q HN 0.598 nan 8.270 nan 0.000 0.475 157 N N 0.413 119.094 118.700 -0.033 0.000 2.732 157 N HA 0.140 4.880 4.740 0.000 0.000 0.235 157 N C -2.327 173.121 175.510 -0.104 0.000 1.466 157 N CA -1.143 51.876 53.050 -0.052 0.000 0.751 157 N CB 1.325 39.809 38.487 -0.003 0.000 1.317 157 N HN -0.039 nan 8.380 nan 0.000 0.525 158 P HA 0.033 nan 4.420 nan 0.000 0.218 158 P C 0.774 178.011 177.300 -0.106 0.000 1.149 158 P CA 1.283 64.234 63.100 -0.249 0.000 0.817 158 P CB 0.134 31.381 31.700 -0.756 0.000 0.785 159 G N 0.415 109.151 108.800 -0.106 0.000 2.733 159 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 159 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 159 G C -1.149 173.764 174.900 0.022 0.000 1.373 159 G CA -0.304 44.776 45.100 -0.035 0.000 0.838 159 G HN 0.466 nan 8.290 nan 0.000 0.588 160 I N 0.707 121.240 120.570 -0.061 0.000 2.512 160 I HA 0.563 4.733 4.170 0.000 0.000 0.287 160 I C -0.247 175.725 176.117 -0.242 0.000 1.069 160 I CA -1.073 60.103 61.300 -0.206 0.000 1.056 160 I CB 1.911 39.664 38.000 -0.411 0.000 1.229 160 I HN 0.505 nan 8.210 nan 0.000 0.429 161 V N 8.544 128.322 119.914 -0.226 0.000 2.277 161 V HA 0.311 4.431 4.120 0.000 0.000 0.269 161 V C -0.206 175.815 176.094 -0.122 0.000 1.036 161 V CA -0.263 61.962 62.300 -0.126 0.000 0.821 161 V CB 0.406 32.188 31.823 -0.068 0.000 1.052 161 V HN 0.479 nan 8.190 nan 0.000 0.462 162 F N 3.524 123.474 119.950 0.000 0.000 2.471 162 F HA 0.142 4.669 4.527 -0.000 0.000 0.365 162 F C 1.491 177.272 175.800 -0.032 0.000 1.095 162 F CA -0.015 57.990 58.000 0.010 0.000 1.174 162 F CB 1.400 40.404 39.000 0.007 0.000 1.105 162 F HN 0.278 nan 8.300 nan 0.000 0.535 163 V N 5.640 125.656 119.914 0.169 0.000 2.270 163 V HA -0.211 3.909 4.120 0.000 0.000 0.245 163 V C -0.718 175.326 176.094 -0.083 0.000 1.043 163 V CA 1.742 64.055 62.300 0.020 0.000 1.014 163 V CB -1.328 30.506 31.823 0.019 0.000 0.645 163 V HN 0.597 nan 8.190 nan 0.000 0.447 164 P HA -0.144 nan 4.420 nan 0.000 0.215 164 P C 1.932 178.864 177.300 -0.614 0.000 1.157 164 P CA 1.180 64.126 63.100 -0.256 0.000 0.863 164 P CB -0.111 31.529 31.700 -0.100 0.000 0.787 165 L N -0.480 120.510 121.223 -0.389 0.000 2.046 165 L HA -0.136 4.204 4.340 0.000 0.000 0.208 165 L C 2.367 179.153 176.870 -0.140 0.000 1.077 165 L CA 2.645 57.339 54.840 -0.243 0.000 0.747 165 L CB -1.805 40.287 42.059 0.056 0.000 0.896 165 L HN 0.056 nan 8.230 nan 0.000 0.432 166 T N -2.121 112.378 114.554 -0.091 0.000 2.904 166 T HA -0.131 4.219 4.350 0.000 0.000 0.267 166 T C 2.067 176.652 174.700 -0.190 0.000 1.059 166 T CA 1.229 63.277 62.100 -0.087 0.000 1.137 166 T CB -0.367 68.481 68.868 -0.033 0.000 0.879 166 T HN 0.351 nan 8.240 nan 0.000 0.467 167 L N -1.033 119.983 121.223 -0.345 0.000 2.046 167 L HA 0.061 4.401 4.340 0.000 0.000 0.208 167 L C 2.011 178.492 176.870 -0.648 0.000 1.077 167 L CA 1.820 56.300 54.840 -0.601 0.000 0.747 167 L CB -0.251 41.222 42.059 -0.976 0.000 0.896 167 L HN 0.382 nan 8.230 nan 0.000 0.432 168 F N -2.382 117.433 119.950 -0.224 0.000 2.727 168 F HA 0.224 4.751 4.527 -0.000 0.000 0.302 168 F C 1.580 177.360 175.800 -0.033 0.000 1.107 168 F CA 0.219 58.133 58.000 -0.144 0.000 1.277 168 F CB 0.544 39.425 39.000 -0.198 0.000 1.079 168 F HN -0.039 nan 8.300 nan 0.000 0.594 169 G N 0.268 109.121 108.800 0.087 0.000 4.379 169 G HA2 0.196 4.156 3.960 0.000 0.000 0.290 169 G HA3 0.196 4.156 3.960 0.000 0.000 0.290 169 G C -0.080 174.866 174.900 0.077 0.000 1.065 169 G CA -0.147 45.039 45.100 0.143 0.000 0.833 169 G HN 0.123 nan 8.290 nan 0.000 0.512 170 S N -0.565 115.154 115.700 0.032 0.000 2.606 170 S HA 0.394 4.864 4.470 0.000 0.000 0.257 170 S C -0.533 174.087 174.600 0.034 0.000 1.327 170 S CA -0.299 57.914 58.200 0.022 0.000 0.984 170 S CB 2.001 65.196 63.200 -0.007 0.000 0.941 170 S HN 0.062 nan 8.310 nan 0.000 0.576 171 D N 1.458 121.875 120.400 0.028 0.000 2.446 171 D HA 0.480 5.120 4.640 0.000 0.000 0.251 171 D C -1.934 174.378 176.300 0.020 0.000 1.137 171 D CA -1.519 52.498 54.000 0.029 0.000 0.890 171 D CB 0.451 41.270 40.800 0.031 0.000 1.071 171 D HN 0.516 nan 8.370 nan 0.000 0.528 172 P HA 0.467 nan 4.420 nan 0.000 0.276 172 P C -2.763 174.551 177.300 0.024 0.000 1.261 172 P CA -1.422 61.692 63.100 0.024 0.000 0.800 172 P CB 0.013 31.725 31.700 0.020 0.000 1.066 173 P HA 0.149 nan 4.420 nan 0.000 0.269 173 P C 0.072 177.384 177.300 0.020 0.000 1.215 173 P CA 0.001 63.122 63.100 0.036 0.000 0.780 173 P CB 0.231 31.969 31.700 0.064 0.000 0.898 174 I N 3.551 124.122 120.570 0.002 0.000 2.752 174 I HA -0.006 4.164 4.170 0.000 0.000 0.289 174 I C -1.774 174.351 176.117 0.013 0.000 1.197 174 I CA -1.391 59.904 61.300 -0.009 0.000 1.432 174 I CB -0.256 37.717 38.000 -0.045 0.000 1.359 174 I HN 0.218 nan 8.210 nan 0.000 0.571 175 P HA -0.004 nan 4.420 nan 0.000 0.265 175 P C 0.667 177.984 177.300 0.027 0.000 1.193 175 P CA 0.141 63.252 63.100 0.020 0.000 0.765 175 P CB 0.491 32.199 31.700 0.012 0.000 0.823 176 T N 4.455 119.032 114.554 0.038 0.000 2.699 176 T HA -0.123 4.227 4.350 0.000 0.000 0.268 176 T C -0.840 173.882 174.700 0.036 0.000 1.036 176 T CA 2.099 64.227 62.100 0.047 0.000 1.147 176 T CB -1.668 67.228 68.868 0.047 0.000 0.862 176 T HN 0.525 nan 8.240 nan 0.000 0.446 177 P HA -0.028 nan 4.420 nan 0.000 0.218 177 P C 1.569 178.879 177.300 0.016 0.000 1.148 177 P CA 0.569 63.681 63.100 0.019 0.000 0.822 177 P CB -0.202 31.506 31.700 0.014 0.000 0.784 178 V N -0.692 119.229 119.914 0.012 0.000 2.307 178 V HA -0.208 3.912 4.120 0.000 0.000 0.245 178 V C 2.390 178.487 176.094 0.005 0.000 1.045 178 V CA 1.633 63.934 62.300 0.003 0.000 1.024 178 V CB -1.167 30.652 31.823 -0.006 0.000 0.651 178 V HN 0.083 nan 8.190 nan 0.000 0.449 179 L N 0.469 121.702 121.223 0.018 0.000 2.109 179 L HA -0.119 4.221 4.340 0.000 0.000 0.207 179 L C 2.833 179.734 176.870 0.051 0.000 1.086 179 L CA 1.822 56.682 54.840 0.033 0.000 0.760 179 L CB -1.074 41.030 42.059 0.074 0.000 0.910 179 L HN 0.585 nan 8.230 nan 0.000 0.437 180 T N -2.275 112.306 114.554 0.046 0.000 2.746 180 T HA -0.242 4.108 4.350 0.000 0.000 0.267 180 T C 1.884 176.601 174.700 0.028 0.000 1.039 180 T CA 1.325 63.449 62.100 0.040 0.000 1.142 180 T CB -0.174 68.713 68.868 0.032 0.000 0.866 180 T HN 0.012 nan 8.240 nan 0.000 0.444 181 K N 2.057 122.468 120.400 0.019 0.000 2.057 181 K HA 0.233 4.553 4.320 0.000 0.000 0.207 181 K C 2.465 179.071 176.600 0.010 0.000 1.049 181 K CA 1.375 57.670 56.287 0.012 0.000 0.931 181 K CB -1.008 31.497 32.500 0.007 0.000 0.714 181 K HN 0.436 nan 8.250 nan 0.000 0.440 182 A N 0.065 122.889 122.820 0.008 0.000 1.930 182 A HA -0.007 4.313 4.320 0.000 0.000 0.217 182 A C 1.990 179.580 177.584 0.011 0.000 1.175 182 A CA 1.340 53.377 52.037 0.001 0.000 0.627 182 A CB -0.413 18.577 19.000 -0.016 0.000 0.815 182 A HN 0.299 nan 8.150 nan 0.000 0.443 183 L N -2.465 118.775 121.223 0.028 0.000 2.529 183 L HA 0.179 4.519 4.340 0.000 0.000 0.223 183 L C 0.700 177.593 176.870 0.038 0.000 1.113 183 L CA 0.064 54.931 54.840 0.046 0.000 0.861 183 L CB 0.018 42.133 42.059 0.092 0.000 1.012 183 L HN 0.361 nan 8.230 nan 0.000 0.461 184 R N -0.444 120.074 120.500 0.029 0.000 3.776 184 R HA -0.131 4.209 4.340 0.000 0.000 0.312 184 R C -0.498 175.815 176.300 0.022 0.000 1.181 184 R CA 0.699 56.812 56.100 0.021 0.000 0.836 184 R CB -2.365 27.944 30.300 0.016 0.000 1.324 184 R HN 0.348 nan 8.270 nan 0.000 0.501 185 V N -3.847 116.085 119.914 0.029 0.000 3.141 185 V HA 0.560 4.680 4.120 0.000 0.000 0.312 185 V C 0.507 176.616 176.094 0.025 0.000 1.157 185 V CA -1.287 61.028 62.300 0.025 0.000 1.041 185 V CB 2.139 33.979 31.823 0.028 0.000 1.071 185 V HN 0.161 nan 8.190 nan 0.000 0.441 186 E N 0.937 121.148 120.200 0.018 0.000 2.409 186 E HA 0.452 4.802 4.350 0.000 0.000 0.257 186 E C 1.332 177.945 176.600 0.021 0.000 1.150 186 E CA 0.090 56.500 56.400 0.016 0.000 0.942 186 E CB 1.021 30.727 29.700 0.010 0.000 0.979 186 E HN 0.926 nan 8.360 nan 0.000 0.447 187 A N 2.195 125.027 122.820 0.020 0.000 1.948 187 A HA -0.196 4.124 4.320 0.000 0.000 0.220 187 A C 2.138 179.733 177.584 0.018 0.000 1.177 187 A CA 2.073 54.125 52.037 0.024 0.000 0.636 187 A CB -1.292 17.721 19.000 0.021 0.000 0.815 187 A HN 0.789 nan 8.150 nan 0.000 0.449 188 G N -0.650 108.156 108.800 0.010 0.000 2.442 188 G HA2 -0.132 3.828 3.960 0.000 0.000 0.219 188 G HA3 -0.132 3.828 3.960 0.000 0.000 0.219 188 G C 1.489 176.385 174.900 -0.006 0.000 1.141 188 G CA 1.322 46.423 45.100 0.002 0.000 0.763 188 G HN 0.361 nan 8.290 nan 0.000 0.554 189 V N 0.414 120.325 119.914 -0.005 0.000 2.358 189 V HA -0.140 3.980 4.120 0.000 0.000 0.246 189 V C 2.999 179.076 176.094 -0.029 0.000 1.047 189 V CA 1.336 63.625 62.300 -0.018 0.000 1.035 189 V CB -0.387 31.432 31.823 -0.007 0.000 0.658 189 V HN 0.241 nan 8.190 nan 0.000 0.452 190 V N -0.023 119.899 119.914 0.014 0.000 2.287 190 V HA -0.223 3.897 4.120 0.000 0.000 0.248 190 V C 2.638 178.744 176.094 0.020 0.000 1.053 190 V CA 1.920 64.251 62.300 0.051 0.000 1.027 190 V CB -0.641 31.246 31.823 0.107 0.000 0.646 190 V HN 0.554 nan 8.190 nan 0.000 0.447 191 E N -0.217 119.993 120.200 0.017 0.000 2.110 191 E HA -0.208 4.142 4.350 0.000 0.000 0.193 191 E C 2.117 178.706 176.600 -0.019 0.000 0.988 191 E CA 1.080 57.488 56.400 0.013 0.000 0.804 191 E CB -0.443 29.265 29.700 0.014 0.000 0.745 191 E HN 0.489 nan 8.360 nan 0.000 0.458 192 L N 0.863 122.059 121.223 -0.044 0.000 2.012 192 L HA -0.165 4.175 4.340 0.000 0.000 0.210 192 L C 2.279 179.082 176.870 -0.112 0.000 1.073 192 L CA 1.436 56.235 54.840 -0.067 0.000 0.748 192 L CB -0.542 41.477 42.059 -0.066 0.000 0.891 192 L HN 0.049 nan 8.230 nan 0.000 0.431 193 L N -0.655 120.444 121.223 -0.207 0.000 2.017 193 L HA -0.241 4.099 4.340 0.000 0.000 0.208 193 L C 2.627 179.379 176.870 -0.196 0.000 1.073 193 L CA 1.570 56.162 54.840 -0.413 0.000 0.745 193 L CB -0.627 40.786 42.059 -1.076 0.000 0.894 193 L HN 0.222 nan 8.230 nan 0.000 0.432 194 K N -0.140 120.227 120.400 -0.055 0.000 2.074 194 K HA -0.205 4.115 4.320 0.000 0.000 0.209 194 K C 2.344 179.017 176.600 0.122 0.000 1.048 194 K CA 1.821 58.196 56.287 0.146 0.000 0.926 194 K CB -0.311 32.272 32.500 0.138 0.000 0.713 194 K HN 0.426 nan 8.250 nan 0.000 0.444 195 S N 1.126 116.845 115.700 0.032 0.000 2.419 195 S HA -0.110 4.360 4.470 0.000 0.000 0.235 195 S C 1.622 176.195 174.600 -0.044 0.000 1.019 195 S CA 0.973 59.172 58.200 -0.001 0.000 0.982 195 S CB -0.065 63.119 63.200 -0.027 0.000 0.789 195 S HN 0.132 nan 8.310 nan 0.000 0.490 196 K N 0.352 120.697 120.400 -0.092 0.000 2.366 196 K HA 0.175 4.495 4.320 0.000 0.000 0.198 196 K C 0.346 176.633 176.600 -0.522 0.000 1.044 196 K CA 0.561 56.655 56.287 -0.322 0.000 0.973 196 K CB -0.373 31.852 32.500 -0.457 0.000 0.767 196 K HN 0.606 nan 8.250 nan 0.000 0.475 197 F N -0.324 119.625 119.950 -0.002 0.000 2.698 197 F HA 0.297 4.824 4.527 0.000 0.000 0.304 197 F C 1.605 177.424 175.800 0.032 0.000 1.108 197 F CA -0.397 57.621 58.000 0.030 0.000 1.263 197 F CB 0.178 39.234 39.000 0.093 0.000 1.013 197 F HN -0.150 nan 8.300 nan 0.000 0.532 198 A N 0.256 123.147 122.820 0.118 0.000 2.067 198 A HA 0.007 4.327 4.320 0.000 0.000 0.219 198 A C 2.432 180.054 177.584 0.063 0.000 1.158 198 A CA 1.656 53.745 52.037 0.087 0.000 0.661 198 A CB -1.045 17.983 19.000 0.046 0.000 0.801 198 A HN 0.408 nan 8.150 nan 0.000 0.452 199 G N -1.923 106.903 108.800 0.043 0.000 2.813 199 G HA2 0.338 4.298 3.960 0.000 0.000 0.209 199 G HA3 0.338 4.298 3.960 0.000 0.000 0.209 199 G C 1.159 176.087 174.900 0.046 0.000 1.150 199 G CA 0.532 45.650 45.100 0.029 0.000 0.785 199 G HN 1.610 nan 8.290 nan 0.000 0.535 200 G N -0.810 108.038 108.800 0.080 0.000 2.157 200 G HA2 -0.096 3.864 3.960 0.000 0.000 0.248 200 G HA3 -0.096 3.864 3.960 0.000 0.000 0.248 200 G C 0.396 175.348 174.900 0.086 0.000 0.979 200 G CA 0.868 46.020 45.100 0.086 0.000 0.650 200 G HN 1.678 nan 8.290 nan 0.000 0.529 201 S N 0.000 115.749 115.700 0.082 0.000 2.498 201 S HA 0.000 4.470 4.470 0.000 0.000 0.327 201 S CA 0.000 58.232 58.200 0.053 0.000 1.107 201 S CB 0.000 63.203 63.200 0.005 0.000 0.593 201 S HN 0.000 nan 8.310 nan 0.000 0.517