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 3emk_1_C DATA FIRST_RESID 0 DATA SEQUENCE SMFDLTGRKA LVTGATGGLG EAIARALHAQ GAIVGLHGTR EEKLKELAAE DATA SEQUENCE LGERIFVFPA NLSDREAVKA LGQKAEEEMG GVDILVNNAG ITRDGLFVRM DATA SEQUENCE SDEDWDAVLT VNLTSVFNLT RELTHPMMRR RNGRIINITS IVGVTGNPGQ DATA SEQUENCE ANYCASKAGL IGFSKSLAQE IASRNVTVNC IAPGFXXXXX XXXXXEKQKD DATA SEQUENCE AIMGNIPMKR MGVGADIAAA VVYLASDEAA YVTGQTLHVN GGMAMI 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.564 174.600 -0.060 0.000 1.055 0 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 0 S CB 0.000 63.207 63.200 0.012 0.000 0.593 1 M N 2.994 122.523 119.600 -0.118 0.000 2.252 1 M HA 0.387 4.868 4.480 0.002 0.000 0.333 1 M C -0.530 175.621 176.300 -0.248 0.000 1.111 1 M CA 0.695 55.772 55.300 -0.371 0.000 1.140 1 M CB -0.515 31.753 32.600 -0.553 0.000 1.538 1 M HN 0.920 nan 8.290 nan 0.000 0.448 2 F N 0.482 120.452 119.950 0.033 0.000 3.080 2 F HA -0.235 4.292 4.527 0.001 0.000 0.292 2 F C 0.030 175.841 175.800 0.019 0.000 0.891 2 F CA 0.430 58.449 58.000 0.032 0.000 1.086 2 F CB -2.711 36.328 39.000 0.064 0.000 1.095 2 F HN 0.555 nan 8.300 nan 0.000 0.633 3 D N 0.812 121.262 120.400 0.084 0.000 2.345 3 D HA 0.506 5.147 4.640 0.002 0.000 0.247 3 D C 0.694 177.023 176.300 0.048 0.000 1.108 3 D CA -0.086 53.948 54.000 0.057 0.000 0.894 3 D CB 0.751 41.560 40.800 0.015 0.000 1.203 3 D HN 0.294 nan 8.370 nan 0.000 0.430 4 L N 2.082 123.329 121.223 0.040 0.000 3.135 4 L HA 0.170 4.511 4.340 0.002 0.000 0.279 4 L C 0.397 177.275 176.870 0.013 0.000 1.200 4 L CA -0.247 54.611 54.840 0.030 0.000 1.016 4 L CB 0.397 42.480 42.059 0.040 0.000 1.391 4 L HN 0.353 nan 8.230 nan 0.000 0.588 5 T N 1.119 115.675 114.554 0.004 0.000 2.819 5 T HA 0.124 4.476 4.350 0.002 0.000 0.282 5 T C 1.347 176.048 174.700 0.000 0.000 1.013 5 T CA 1.376 63.473 62.100 -0.006 0.000 1.159 5 T CB 0.514 69.377 68.868 -0.008 0.000 1.007 5 T HN 0.653 nan 8.240 nan 0.000 0.514 6 G N 3.205 112.007 108.800 0.004 0.000 2.234 6 G HA2 -0.260 3.701 3.960 0.002 0.000 0.260 6 G HA3 -0.260 3.701 3.960 0.002 0.000 0.260 6 G C 0.309 175.218 174.900 0.015 0.000 0.987 6 G CA -0.297 44.811 45.100 0.012 0.000 0.625 6 G HN 0.712 nan 8.290 nan 0.000 0.532 7 R N 0.802 121.309 120.500 0.013 0.000 2.438 7 R HA 0.404 4.745 4.340 0.002 0.000 0.287 7 R C 0.024 176.338 176.300 0.022 0.000 1.077 7 R CA 0.009 56.116 56.100 0.012 0.000 1.034 7 R CB 0.639 30.945 30.300 0.010 0.000 0.993 7 R HN 0.303 nan 8.270 nan 0.000 0.459 8 K N 1.508 121.916 120.400 0.012 0.000 2.240 8 K HA 0.430 4.751 4.320 0.002 0.000 0.271 8 K C -0.618 175.989 176.600 0.013 0.000 1.018 8 K CA -0.300 55.996 56.287 0.015 0.000 0.874 8 K CB 1.938 34.426 32.500 -0.020 0.000 1.098 8 K HN 0.615 nan 8.250 nan 0.000 0.458 9 A N 3.128 125.974 122.820 0.043 0.000 2.355 9 A HA 0.670 4.992 4.320 0.002 0.000 0.324 9 A C -1.552 176.072 177.584 0.068 0.000 1.117 9 A CA -0.738 51.326 52.037 0.045 0.000 0.785 9 A CB 0.951 19.985 19.000 0.057 0.000 1.254 9 A HN 0.594 nan 8.150 nan 0.000 0.453 10 L N 2.579 123.832 121.223 0.050 0.000 2.349 10 L HA 0.695 5.037 4.340 0.002 0.000 0.278 10 L C -1.298 175.618 176.870 0.077 0.000 0.996 10 L CA -0.280 54.605 54.840 0.076 0.000 0.825 10 L CB 1.872 43.937 42.059 0.010 0.000 1.243 10 L HN 0.397 nan 8.230 nan 0.000 0.412 11 V N 3.461 123.447 119.914 0.120 0.000 2.409 11 V HA 0.537 4.658 4.120 0.002 0.000 0.291 11 V C 0.258 176.446 176.094 0.157 0.000 1.020 11 V CA -0.384 61.980 62.300 0.107 0.000 0.848 11 V CB 1.689 33.568 31.823 0.094 0.000 0.990 11 V HN 0.868 nan 8.190 nan 0.000 0.430 12 T N 0.613 115.250 114.554 0.138 0.000 2.909 12 T HA 0.569 4.920 4.350 0.002 0.000 0.289 12 T C 0.916 175.750 174.700 0.223 0.000 1.005 12 T CA 0.251 62.499 62.100 0.247 0.000 1.084 12 T CB 1.382 70.303 68.868 0.089 0.000 0.975 12 T HN 1.918 nan 8.240 nan 0.000 0.509 13 G N 1.128 110.102 108.800 0.290 0.000 2.314 13 G HA2 -0.003 3.958 3.960 0.002 0.000 0.292 13 G HA3 -0.003 3.958 3.960 0.002 0.000 0.292 13 G C 0.686 175.609 174.900 0.038 0.000 1.059 13 G CA -0.065 45.092 45.100 0.095 0.000 0.982 13 G HN 1.509 nan 8.290 nan 0.000 0.505 14 A N -0.549 122.283 122.820 0.021 0.000 2.251 14 A HA 0.429 4.750 4.320 0.002 0.000 0.209 14 A C 2.295 179.870 177.584 -0.015 0.000 1.187 14 A CA 2.028 54.074 52.037 0.015 0.000 0.823 14 A CB -0.198 18.825 19.000 0.037 0.000 0.846 14 A HN 1.503 nan 8.150 nan 0.000 0.486 15 T N -3.244 111.289 114.554 -0.034 0.000 3.039 15 T HA 0.297 4.648 4.350 0.002 0.000 0.250 15 T C 1.252 175.935 174.700 -0.028 0.000 1.052 15 T CA 0.602 62.680 62.100 -0.036 0.000 1.125 15 T CB -0.534 68.305 68.868 -0.048 0.000 0.908 15 T HN 0.372 nan 8.240 nan 0.000 0.473 16 G N 0.313 109.097 108.800 -0.026 0.000 2.732 16 G HA2 0.400 4.361 3.960 0.002 0.000 0.244 16 G HA3 0.400 4.361 3.960 0.002 0.000 0.244 16 G C 1.216 176.096 174.900 -0.034 0.000 1.226 16 G CA -0.252 44.830 45.100 -0.029 0.000 0.860 16 G HN 0.369 nan 8.290 nan 0.000 0.583 17 G N -0.307 108.465 108.800 -0.047 0.000 2.631 17 G HA2 -0.268 3.693 3.960 0.002 0.000 0.219 17 G HA3 -0.268 3.693 3.960 0.002 0.000 0.219 17 G C 1.718 176.588 174.900 -0.051 0.000 1.214 17 G CA 1.169 46.238 45.100 -0.051 0.000 0.785 17 G HN 0.463 nan 8.290 nan 0.000 0.596 18 L N 0.729 121.908 121.223 -0.074 0.000 1.994 18 L HA -0.028 4.314 4.340 0.002 0.000 0.208 18 L C 3.283 180.139 176.870 -0.023 0.000 1.071 18 L CA 1.332 56.138 54.840 -0.057 0.000 0.745 18 L CB -1.248 40.766 42.059 -0.074 0.000 0.892 18 L HN 0.373 nan 8.230 nan 0.000 0.431 19 G N -0.316 108.475 108.800 -0.015 0.000 2.476 19 G HA2 -0.332 3.630 3.960 0.002 0.000 0.218 19 G HA3 -0.332 3.630 3.960 0.002 0.000 0.218 19 G C 1.465 176.370 174.900 0.009 0.000 1.164 19 G CA 1.014 46.118 45.100 0.007 0.000 0.768 19 G HN 0.453 nan 8.290 nan 0.000 0.560 20 E N 0.436 120.634 120.200 -0.003 0.000 2.023 20 E HA -0.119 4.232 4.350 0.002 0.000 0.196 20 E C 2.868 179.469 176.600 0.002 0.000 1.003 20 E CA 1.133 57.530 56.400 -0.004 0.000 0.809 20 E CB -0.301 29.391 29.700 -0.013 0.000 0.755 20 E HN 0.329 nan 8.360 nan 0.000 0.449 21 A N 0.962 123.782 122.820 0.001 0.000 1.940 21 A HA -0.197 4.124 4.320 0.002 0.000 0.219 21 A C 2.170 179.764 177.584 0.018 0.000 1.176 21 A CA 1.493 53.534 52.037 0.008 0.000 0.631 21 A CB -0.680 18.321 19.000 0.003 0.000 0.814 21 A HN 0.354 nan 8.150 nan 0.000 0.446 22 I N -0.384 120.197 120.570 0.017 0.000 2.142 22 I HA -0.307 3.864 4.170 0.002 0.000 0.240 22 I C 3.039 179.183 176.117 0.045 0.000 1.078 22 I CA 1.146 62.462 61.300 0.028 0.000 1.343 22 I CB -0.467 37.548 38.000 0.025 0.000 1.046 22 I HN 0.368 nan 8.210 nan 0.000 0.405 23 A N 0.850 123.696 122.820 0.045 0.000 1.892 23 A HA -0.273 4.048 4.320 0.002 0.000 0.218 23 A C 2.386 180.015 177.584 0.074 0.000 1.188 23 A CA 1.955 54.027 52.037 0.059 0.000 0.631 23 A CB -0.757 18.266 19.000 0.038 0.000 0.822 23 A HN 0.337 nan 8.150 nan 0.000 0.447 24 R N -0.800 119.728 120.500 0.047 0.000 2.083 24 R HA -0.140 4.201 4.340 0.002 0.000 0.237 24 R C 2.492 178.851 176.300 0.097 0.000 1.137 24 R CA 1.410 57.545 56.100 0.059 0.000 0.951 24 R CB -0.483 29.835 30.300 0.030 0.000 0.851 24 R HN 0.547 nan 8.270 nan 0.000 0.434 25 A N 0.970 123.833 122.820 0.071 0.000 1.897 25 A HA -0.078 4.243 4.320 0.002 0.000 0.215 25 A C 2.182 179.813 177.584 0.077 0.000 1.181 25 A CA 0.964 53.040 52.037 0.065 0.000 0.620 25 A CB -0.429 18.596 19.000 0.042 0.000 0.821 25 A HN 0.154 nan 8.150 nan 0.000 0.443 26 L N -1.529 119.745 121.223 0.085 0.000 2.017 26 L HA -0.210 4.131 4.340 0.002 0.000 0.208 26 L C 2.635 179.566 176.870 0.102 0.000 1.073 26 L CA 1.947 56.839 54.840 0.086 0.000 0.745 26 L CB -0.748 41.362 42.059 0.086 0.000 0.894 26 L HN 0.661 nan 8.230 nan 0.000 0.432 27 H N -0.121 118.974 119.070 0.041 0.000 2.423 27 H HA -0.045 4.513 4.556 0.002 0.000 0.297 27 H C 2.100 177.449 175.328 0.035 0.000 1.075 27 H CA 1.189 57.261 56.048 0.040 0.000 1.342 27 H CB 0.235 30.018 29.762 0.036 0.000 1.395 27 H HN 0.288 nan 8.280 nan 0.000 0.530 28 A N -0.034 122.865 122.820 0.132 0.000 2.067 28 A HA -0.049 4.272 4.320 0.002 0.000 0.217 28 A C 1.692 179.287 177.584 0.017 0.000 1.156 28 A CA 0.824 52.905 52.037 0.073 0.000 0.683 28 A CB 0.065 19.121 19.000 0.094 0.000 0.808 28 A HN 0.476 nan 8.150 nan 0.000 0.455 29 Q N -1.024 118.790 119.800 0.023 0.000 2.212 29 Q HA 0.248 4.589 4.340 0.002 0.000 0.213 29 Q C 0.931 176.930 176.000 -0.003 0.000 0.874 29 Q CA 0.582 56.401 55.803 0.027 0.000 0.965 29 Q CB 0.317 29.092 28.738 0.062 0.000 1.074 29 Q HN 0.881 nan 8.270 nan 0.000 0.473 30 G N 0.404 109.166 108.800 -0.062 0.000 2.176 30 G HA2 -0.260 3.702 3.960 0.002 0.000 0.232 30 G HA3 -0.260 3.702 3.960 0.002 0.000 0.232 30 G C 0.357 175.215 174.900 -0.070 0.000 0.986 30 G CA -0.004 45.047 45.100 -0.082 0.000 0.643 30 G HN 0.571 nan 8.290 nan 0.000 0.522 31 A N -0.037 122.758 122.820 -0.042 0.000 2.322 31 A HA 0.736 5.057 4.320 0.002 0.000 0.269 31 A C 0.455 178.059 177.584 0.034 0.000 1.094 31 A CA -0.204 51.839 52.037 0.009 0.000 0.807 31 A CB 0.369 19.394 19.000 0.041 0.000 1.047 31 A HN 0.762 nan 8.150 nan 0.000 0.487 32 I N 2.174 122.793 120.570 0.081 0.000 2.322 32 I HA 0.229 4.400 4.170 0.002 0.000 0.292 32 I C -0.612 175.622 176.117 0.195 0.000 1.060 32 I CA -0.053 61.345 61.300 0.164 0.000 1.309 32 I CB 0.922 39.035 38.000 0.189 0.000 1.415 32 I HN 0.240 nan 8.210 nan 0.000 0.492 33 V N 5.703 125.767 119.914 0.249 0.000 2.459 33 V HA 0.577 4.698 4.120 0.002 0.000 0.295 33 V C 0.601 176.860 176.094 0.275 0.000 1.029 33 V CA -0.639 61.793 62.300 0.219 0.000 0.874 33 V CB 1.588 33.526 31.823 0.191 0.000 0.985 33 V HN 0.841 nan 8.190 nan 0.000 0.438 34 G N 4.408 113.375 108.800 0.278 0.000 2.332 34 G HA2 0.650 4.611 3.960 0.002 0.000 0.310 34 G HA3 0.650 4.611 3.960 0.002 0.000 0.310 34 G C -0.858 174.219 174.900 0.295 0.000 1.123 34 G CA -0.562 44.767 45.100 0.383 0.000 0.873 34 G HN 0.623 nan 8.290 nan 0.000 0.460 35 L N 2.556 123.903 121.223 0.207 0.000 2.276 35 L HA 0.318 4.659 4.340 0.002 0.000 0.286 35 L C 0.080 177.071 176.870 0.201 0.000 1.024 35 L CA -1.014 53.916 54.840 0.150 0.000 0.826 35 L CB 1.222 43.308 42.059 0.045 0.000 1.211 35 L HN 0.704 nan 8.230 nan 0.000 0.422 36 H N 2.574 121.737 119.070 0.155 0.000 2.481 36 H HA 0.788 5.345 4.556 0.002 0.000 0.339 36 H C -0.241 175.133 175.328 0.075 0.000 1.131 36 H CA -0.073 56.058 56.048 0.139 0.000 1.301 36 H CB 1.782 31.618 29.762 0.123 0.000 1.476 36 H HN 0.638 nan 8.280 nan 0.000 0.529 37 G N 1.527 109.770 108.800 -0.929 0.000 2.632 37 G HA2 0.226 4.188 3.960 0.002 0.000 0.292 37 G HA3 0.226 4.188 3.960 0.002 0.000 0.292 37 G C 0.476 175.047 174.900 -0.548 0.000 1.465 37 G CA -0.172 44.536 45.100 -0.652 0.000 0.824 37 G HN 0.781 nan 8.290 nan 0.000 0.509 38 T N -0.820 113.563 114.554 -0.285 0.000 2.701 38 T HA 0.007 4.359 4.350 0.002 0.000 0.263 38 T C 0.916 175.568 174.700 -0.079 0.000 1.040 38 T CA 0.861 62.894 62.100 -0.112 0.000 1.147 38 T CB -0.157 68.691 68.868 -0.033 0.000 0.865 38 T HN 0.402 nan 8.240 nan 0.000 0.426 39 R N 1.874 122.327 120.500 -0.077 0.000 2.221 39 R HA 0.301 4.642 4.340 0.002 0.000 0.327 39 R C 1.112 177.379 176.300 -0.056 0.000 1.033 39 R CA -0.160 55.910 56.100 -0.050 0.000 0.887 39 R CB 1.241 31.518 30.300 -0.038 0.000 1.057 39 R HN 0.567 nan 8.270 nan 0.000 0.455 40 E N 2.154 122.330 120.200 -0.040 0.000 2.107 40 E HA -0.204 4.147 4.350 0.002 0.000 0.191 40 E C 1.069 177.646 176.600 -0.038 0.000 0.982 40 E CA 1.007 57.385 56.400 -0.037 0.000 0.809 40 E CB 0.386 30.073 29.700 -0.022 0.000 0.756 40 E HN 0.494 nan 8.360 nan 0.000 0.459 41 E N 1.033 121.214 120.200 -0.032 0.000 2.049 41 E HA -0.212 4.139 4.350 0.002 0.000 0.198 41 E C 1.776 178.355 176.600 -0.036 0.000 1.007 41 E CA 1.679 58.061 56.400 -0.031 0.000 0.809 41 E CB 0.061 29.747 29.700 -0.024 0.000 0.749 41 E HN 0.043 nan 8.360 nan 0.000 0.450 42 K N -0.422 119.956 120.400 -0.038 0.000 2.209 42 K HA -0.045 4.277 4.320 0.002 0.000 0.204 42 K C 2.023 178.594 176.600 -0.048 0.000 1.048 42 K CA 0.764 57.026 56.287 -0.040 0.000 0.940 42 K CB -0.079 32.398 32.500 -0.039 0.000 0.729 42 K HN 0.135 nan 8.250 nan 0.000 0.451 43 L N 0.609 121.799 121.223 -0.055 0.000 2.023 43 L HA -0.178 4.163 4.340 0.002 0.000 0.205 43 L C 2.028 178.859 176.870 -0.064 0.000 1.073 43 L CA 1.422 56.225 54.840 -0.061 0.000 0.745 43 L CB -0.276 41.743 42.059 -0.067 0.000 0.900 43 L HN 0.066 nan 8.230 nan 0.000 0.435 44 K N -0.123 120.240 120.400 -0.061 0.000 2.103 44 K HA -0.229 4.093 4.320 0.002 0.000 0.207 44 K C 1.998 178.563 176.600 -0.059 0.000 1.048 44 K CA 1.459 57.707 56.287 -0.064 0.000 0.930 44 K CB -0.126 32.341 32.500 -0.055 0.000 0.716 44 K HN 0.280 nan 8.250 nan 0.000 0.444 45 E N 0.638 120.807 120.200 -0.051 0.000 2.031 45 E HA -0.201 4.150 4.350 0.002 0.000 0.193 45 E C 1.917 178.485 176.600 -0.054 0.000 0.994 45 E CA 1.063 57.435 56.400 -0.047 0.000 0.800 45 E CB -0.019 29.658 29.700 -0.038 0.000 0.752 45 E HN 0.106 nan 8.360 nan 0.000 0.447 46 L N 0.369 121.559 121.223 -0.056 0.000 2.093 46 L HA -0.029 4.312 4.340 0.002 0.000 0.208 46 L C 2.055 178.875 176.870 -0.084 0.000 1.085 46 L CA 1.903 56.705 54.840 -0.063 0.000 0.755 46 L CB -0.488 41.539 42.059 -0.054 0.000 0.904 46 L HN 0.079 nan 8.230 nan 0.000 0.435 47 A N -0.479 122.291 122.820 -0.083 0.000 1.930 47 A HA -0.042 4.280 4.320 0.002 0.000 0.217 47 A C 2.418 179.941 177.584 -0.102 0.000 1.175 47 A CA 1.545 53.523 52.037 -0.100 0.000 0.627 47 A CB -1.011 17.927 19.000 -0.103 0.000 0.815 47 A HN 0.549 nan 8.150 nan 0.000 0.443 48 A N -0.771 121.999 122.820 -0.084 0.000 1.968 48 A HA -0.096 4.225 4.320 0.002 0.000 0.217 48 A C 2.028 179.569 177.584 -0.071 0.000 1.169 48 A CA 1.468 53.461 52.037 -0.072 0.000 0.638 48 A CB -0.360 18.605 19.000 -0.058 0.000 0.812 48 A HN 0.579 nan 8.150 nan 0.000 0.446 49 E N -0.008 120.147 120.200 -0.075 0.000 2.006 49 E HA -0.064 4.287 4.350 0.002 0.000 0.192 49 E C 0.176 176.716 176.600 -0.100 0.000 0.993 49 E CA 0.339 56.694 56.400 -0.073 0.000 0.808 49 E CB -0.207 29.453 29.700 -0.067 0.000 0.764 49 E HN 0.589 nan 8.360 nan 0.000 0.449 50 L N 0.586 121.711 121.223 -0.164 0.000 2.461 50 L HA 0.049 4.390 4.340 0.002 0.000 0.272 50 L C 1.528 178.277 176.870 -0.201 0.000 1.197 50 L CA -0.020 54.641 54.840 -0.298 0.000 0.836 50 L CB 0.334 42.051 42.059 -0.570 0.000 1.105 50 L HN 0.174 nan 8.230 nan 0.000 0.477 51 G N 1.316 110.054 108.800 -0.102 0.000 2.393 51 G HA2 -0.063 3.898 3.960 0.002 0.000 0.151 51 G HA3 -0.063 3.898 3.960 0.002 0.000 0.151 51 G C 0.236 175.150 174.900 0.023 0.000 1.696 51 G CA 0.189 45.309 45.100 0.033 0.000 1.004 51 G HN 0.611 nan 8.290 nan 0.000 0.430 52 E N -1.297 118.945 120.200 0.071 0.000 3.262 52 E HA 0.485 4.836 4.350 0.002 0.000 0.257 52 E C 0.528 177.203 176.600 0.126 0.000 1.195 52 E CA -0.545 55.871 56.400 0.028 0.000 1.160 52 E CB 0.323 30.012 29.700 -0.019 0.000 1.416 52 E HN 0.384 nan 8.360 nan 0.000 0.630 53 R N -1.273 119.261 120.500 0.057 0.000 3.654 53 R HA -0.196 4.145 4.340 0.002 0.000 0.302 53 R C -0.872 175.543 176.300 0.192 0.000 1.166 53 R CA 0.269 56.452 56.100 0.140 0.000 0.810 53 R CB -2.258 28.120 30.300 0.131 0.000 1.323 53 R HN 0.206 nan 8.270 nan 0.000 0.478 54 I N 0.500 121.078 120.570 0.013 0.000 2.499 54 I HA 0.460 4.632 4.170 0.002 0.000 0.288 54 I C -0.378 175.602 176.117 -0.229 0.000 1.048 54 I CA -0.413 60.886 61.300 -0.002 0.000 1.062 54 I CB 1.372 39.336 38.000 -0.060 0.000 1.238 54 I HN -0.001 nan 8.210 nan 0.000 0.426 55 F N 5.285 125.172 119.950 -0.105 0.000 2.538 55 F HA 0.746 5.275 4.527 0.002 0.000 0.325 55 F C -0.356 175.127 175.800 -0.527 0.000 1.066 55 F CA -0.999 56.808 58.000 -0.322 0.000 0.946 55 F CB 1.965 40.791 39.000 -0.290 0.000 1.199 55 F HN -0.076 nan 8.300 nan 0.000 0.473 56 V N 2.711 122.264 119.914 -0.601 0.000 2.483 56 V HA 0.424 4.545 4.120 0.002 0.000 0.297 56 V C -1.249 174.461 176.094 -0.640 0.000 1.027 56 V CA -0.873 61.147 62.300 -0.466 0.000 0.855 56 V CB 1.394 33.080 31.823 -0.229 0.000 0.995 56 V HN 0.526 nan 8.190 nan 0.000 0.424 57 F N 6.278 126.294 119.950 0.110 0.000 2.676 57 F HA 0.485 5.013 4.527 0.002 0.000 0.371 57 F C -2.311 173.569 175.800 0.134 0.000 1.141 57 F CA -2.435 55.633 58.000 0.114 0.000 1.133 57 F CB 1.516 40.586 39.000 0.117 0.000 1.376 57 F HN 0.284 nan 8.300 nan 0.000 0.491 58 P HA 0.438 nan 4.420 nan 0.000 0.271 58 P C -0.705 176.738 177.300 0.239 0.000 1.218 58 P CA 0.020 63.200 63.100 0.134 0.000 0.780 58 P CB 1.785 33.518 31.700 0.056 0.000 0.901 59 A N 1.946 124.940 122.820 0.291 0.000 2.594 59 A HA 0.352 4.673 4.320 0.002 0.000 0.296 59 A C -1.062 176.682 177.584 0.267 0.000 1.061 59 A CA -0.776 51.423 52.037 0.270 0.000 0.689 59 A CB 0.787 19.914 19.000 0.212 0.000 1.280 59 A HN 0.636 nan 8.150 nan 0.000 0.406 60 N N 2.098 120.879 118.700 0.136 0.000 2.462 60 N HA 0.353 5.094 4.740 0.002 0.000 0.242 60 N C 0.346 175.898 175.510 0.069 0.000 1.010 60 N CA -0.559 52.550 53.050 0.099 0.000 0.939 60 N CB 0.362 38.885 38.487 0.060 0.000 1.127 60 N HN 0.607 nan 8.380 nan 0.000 0.509 61 L N 2.167 123.435 121.223 0.075 0.000 2.551 61 L HA -0.031 4.310 4.340 0.002 0.000 0.228 61 L C 1.791 178.666 176.870 0.009 0.000 1.153 61 L CA 0.393 55.243 54.840 0.017 0.000 0.851 61 L CB -0.057 42.008 42.059 0.009 0.000 0.959 61 L HN 0.539 nan 8.230 nan 0.000 0.451 62 S N -1.350 114.362 115.700 0.022 0.000 2.562 62 S HA -0.048 4.423 4.470 0.002 0.000 0.221 62 S C 0.667 175.273 174.600 0.011 0.000 0.975 62 S CA 0.305 58.513 58.200 0.014 0.000 0.918 62 S CB -0.195 63.016 63.200 0.019 0.000 0.772 62 S HN 0.334 nan 8.310 nan 0.000 0.531 63 D N 0.984 121.391 120.400 0.013 0.000 2.427 63 D HA 0.199 4.841 4.640 0.002 0.000 0.226 63 D C 0.989 177.290 176.300 0.003 0.000 1.076 63 D CA -0.354 53.652 54.000 0.011 0.000 0.849 63 D CB 1.035 41.846 40.800 0.017 0.000 1.052 63 D HN -0.043 nan 8.370 nan 0.000 0.515 64 R N 3.759 124.261 120.500 0.004 0.000 2.112 64 R HA -0.247 4.095 4.340 0.002 0.000 0.242 64 R C 1.708 178.004 176.300 -0.007 0.000 1.137 64 R CA 2.427 58.528 56.100 0.002 0.000 0.944 64 R CB -0.226 30.082 30.300 0.014 0.000 0.857 64 R HN 0.478 nan 8.270 nan 0.000 0.435 65 E N -0.573 119.625 120.200 -0.003 0.000 2.110 65 E HA -0.153 4.198 4.350 0.002 0.000 0.193 65 E C 1.743 178.336 176.600 -0.012 0.000 0.988 65 E CA 1.516 57.912 56.400 -0.007 0.000 0.804 65 E CB -0.266 29.434 29.700 -0.000 0.000 0.745 65 E HN 0.515 nan 8.360 nan 0.000 0.458 66 A N 0.015 122.832 122.820 -0.004 0.000 1.930 66 A HA -0.099 4.223 4.320 0.002 0.000 0.217 66 A C 2.379 179.947 177.584 -0.027 0.000 1.175 66 A CA 1.305 53.341 52.037 -0.001 0.000 0.627 66 A CB -0.558 18.454 19.000 0.020 0.000 0.815 66 A HN 0.208 nan 8.150 nan 0.000 0.443 67 V N 0.313 120.202 119.914 -0.042 0.000 2.255 67 V HA -0.323 3.798 4.120 0.002 0.000 0.247 67 V C 2.447 178.486 176.094 -0.093 0.000 1.051 67 V CA 2.492 64.744 62.300 -0.080 0.000 1.018 67 V CB -0.779 31.000 31.823 -0.074 0.000 0.641 67 V HN 0.558 nan 8.190 nan 0.000 0.445 68 K N 0.280 120.635 120.400 -0.075 0.000 2.063 68 K HA -0.162 4.159 4.320 0.002 0.000 0.208 68 K C 2.259 178.810 176.600 -0.083 0.000 1.048 68 K CA 1.581 57.818 56.287 -0.083 0.000 0.928 68 K CB -0.462 32.001 32.500 -0.063 0.000 0.713 68 K HN 0.495 nan 8.250 nan 0.000 0.442 69 A N 1.459 124.241 122.820 -0.062 0.000 1.969 69 A HA -0.110 4.211 4.320 0.002 0.000 0.218 69 A C 2.055 179.586 177.584 -0.088 0.000 1.169 69 A CA 0.874 52.877 52.037 -0.056 0.000 0.635 69 A CB -0.519 18.468 19.000 -0.022 0.000 0.810 69 A HN 0.258 nan 8.150 nan 0.000 0.445 70 L N -0.496 120.666 121.223 -0.101 0.000 1.989 70 L HA -0.181 4.161 4.340 0.002 0.000 0.211 70 L C 2.570 179.285 176.870 -0.258 0.000 1.071 70 L CA 1.929 56.669 54.840 -0.165 0.000 0.749 70 L CB -0.916 41.050 42.059 -0.155 0.000 0.890 70 L HN 0.459 nan 8.230 nan 0.000 0.431 71 G N -1.102 107.577 108.800 -0.201 0.000 2.480 71 G HA2 -0.331 3.630 3.960 0.002 0.000 0.216 71 G HA3 -0.331 3.630 3.960 0.002 0.000 0.216 71 G C 1.308 176.089 174.900 -0.198 0.000 1.200 71 G CA 0.811 45.791 45.100 -0.200 0.000 0.782 71 G HN 0.458 nan 8.290 nan 0.000 0.554 72 Q N -0.227 119.483 119.800 -0.149 0.000 2.133 72 Q HA -0.183 4.158 4.340 0.002 0.000 0.208 72 Q C 2.560 178.470 176.000 -0.150 0.000 0.991 72 Q CA 1.962 57.691 55.803 -0.123 0.000 0.867 72 Q CB -0.130 28.558 28.738 -0.083 0.000 0.911 72 Q HN 0.289 nan 8.270 nan 0.000 0.417 73 K N -0.131 120.152 120.400 -0.194 0.000 2.103 73 K HA -0.010 4.311 4.320 0.002 0.000 0.204 73 K C 1.740 178.101 176.600 -0.399 0.000 1.052 73 K CA 1.152 57.312 56.287 -0.211 0.000 0.945 73 K CB -0.294 32.124 32.500 -0.136 0.000 0.722 73 K HN 0.246 nan 8.250 nan 0.000 0.443 74 A N 0.304 122.741 122.820 -0.638 0.000 1.897 74 A HA -0.127 4.194 4.320 0.002 0.000 0.215 74 A C 2.077 179.455 177.584 -0.344 0.000 1.181 74 A CA 1.697 53.315 52.037 -0.699 0.000 0.620 74 A CB -0.509 18.079 19.000 -0.687 0.000 0.821 74 A HN 0.334 nan 8.150 nan 0.000 0.443 75 E N 0.461 120.512 120.200 -0.248 0.000 2.058 75 E HA -0.235 4.117 4.350 0.002 0.000 0.194 75 E C 1.948 178.470 176.600 -0.130 0.000 0.997 75 E CA 1.997 58.301 56.400 -0.160 0.000 0.801 75 E CB -0.274 29.353 29.700 -0.121 0.000 0.746 75 E HN 0.732 nan 8.360 nan 0.000 0.450 76 E N 0.018 120.148 120.200 -0.115 0.000 2.016 76 E HA -0.177 4.174 4.350 0.002 0.000 0.190 76 E C 2.036 178.603 176.600 -0.055 0.000 0.985 76 E CA 1.202 57.562 56.400 -0.066 0.000 0.802 76 E CB -0.204 29.472 29.700 -0.040 0.000 0.762 76 E HN 0.311 nan 8.360 nan 0.000 0.448 77 E N -0.500 119.670 120.200 -0.050 0.000 2.268 77 E HA -0.120 4.231 4.350 0.002 0.000 0.195 77 E C 1.745 178.249 176.600 -0.160 0.000 0.995 77 E CA 1.106 57.520 56.400 0.023 0.000 0.836 77 E CB 0.081 29.919 29.700 0.231 0.000 0.763 77 E HN 0.419 nan 8.360 nan 0.000 0.491 78 M N -1.186 118.211 119.600 -0.338 0.000 2.371 78 M HA 0.197 4.678 4.480 0.002 0.000 0.246 78 M C 0.808 177.003 176.300 -0.176 0.000 1.103 78 M CA 0.289 55.311 55.300 -0.463 0.000 1.010 78 M CB 1.051 33.332 32.600 -0.531 0.000 1.457 78 M HN 0.073 nan 8.290 nan 0.000 0.486 79 G N 1.999 110.731 108.800 -0.113 0.000 2.351 79 G HA2 0.007 3.968 3.960 0.002 0.000 0.297 79 G HA3 0.007 3.968 3.960 0.002 0.000 0.297 79 G C 0.372 175.232 174.900 -0.066 0.000 1.054 79 G CA 0.181 45.244 45.100 -0.061 0.000 1.123 79 G HN 0.964 nan 8.290 nan 0.000 0.512 80 G N -2.228 106.520 108.800 -0.086 0.000 3.439 80 G HA2 0.254 4.215 3.960 0.002 0.000 0.686 80 G HA3 0.254 4.215 3.960 0.002 0.000 0.686 80 G C -0.175 174.675 174.900 -0.084 0.000 1.075 80 G CA -0.219 44.834 45.100 -0.078 0.000 0.926 80 G HN 1.597 nan 8.290 nan 0.000 0.485 81 V N 3.355 123.215 119.914 -0.091 0.000 2.583 81 V HA 0.328 4.450 4.120 0.002 0.000 0.287 81 V C 0.862 176.923 176.094 -0.055 0.000 1.051 81 V CA 0.229 62.483 62.300 -0.077 0.000 1.010 81 V CB 1.581 33.351 31.823 -0.089 0.000 0.988 81 V HN 0.764 nan 8.190 nan 0.000 0.478 82 D N 2.809 123.187 120.400 -0.038 0.000 2.394 82 D HA 0.245 4.886 4.640 0.002 0.000 0.226 82 D C 0.305 176.590 176.300 -0.025 0.000 0.990 82 D CA 0.942 54.924 54.000 -0.030 0.000 0.902 82 D CB 0.833 41.621 40.800 -0.020 0.000 1.038 82 D HN 0.421 nan 8.370 nan 0.000 0.499 83 I N 1.513 122.074 120.570 -0.016 0.000 2.436 83 I HA 0.209 4.381 4.170 0.002 0.000 0.289 83 I C -1.164 174.949 176.117 -0.007 0.000 1.010 83 I CA -0.899 60.396 61.300 -0.009 0.000 1.098 83 I CB 2.699 40.702 38.000 0.004 0.000 1.266 83 I HN -0.213 nan 8.210 nan 0.000 0.434 84 L N 8.586 129.803 121.223 -0.010 0.000 2.298 84 L HA 0.589 4.930 4.340 0.002 0.000 0.284 84 L C -0.922 175.951 176.870 0.004 0.000 1.013 84 L CA -0.407 54.428 54.840 -0.008 0.000 0.824 84 L CB 1.583 43.630 42.059 -0.021 0.000 1.221 84 L HN 0.322 nan 8.230 nan 0.000 0.418 85 V N 5.240 125.162 119.914 0.015 0.000 2.294 85 V HA 0.414 4.535 4.120 0.002 0.000 0.272 85 V C -0.039 176.067 176.094 0.020 0.000 1.027 85 V CA -0.720 61.591 62.300 0.019 0.000 0.823 85 V CB 0.769 32.608 31.823 0.028 0.000 1.030 85 V HN 0.695 nan 8.190 nan 0.000 0.457 86 N N 4.041 122.750 118.700 0.015 0.000 2.448 86 N HA 0.099 4.840 4.740 0.002 0.000 0.250 86 N C 0.718 176.236 175.510 0.013 0.000 1.136 86 N CA 0.156 53.212 53.050 0.010 0.000 0.953 86 N CB 1.067 39.561 38.487 0.012 0.000 1.251 86 N HN 0.765 nan 8.380 nan 0.000 0.502 87 N N 1.707 120.422 118.700 0.025 0.000 2.564 87 N HA 0.064 4.805 4.740 0.002 0.000 0.202 87 N C 0.058 175.588 175.510 0.034 0.000 1.052 87 N CA -0.107 52.959 53.050 0.026 0.000 0.872 87 N CB 0.198 38.703 38.487 0.030 0.000 1.303 87 N HN 0.390 nan 8.380 nan 0.000 0.440 88 A N -0.139 122.715 122.820 0.057 0.000 2.540 88 A HA 0.533 4.854 4.320 0.002 0.000 0.239 88 A C 0.557 178.171 177.584 0.050 0.000 1.061 88 A CA 0.665 52.744 52.037 0.071 0.000 0.758 88 A CB -0.519 18.558 19.000 0.128 0.000 0.991 88 A HN 0.484 nan 8.150 nan 0.000 0.502 89 G N 0.411 109.249 108.800 0.064 0.000 2.660 89 G HA2 0.629 4.590 3.960 0.002 0.000 0.290 89 G HA3 0.629 4.590 3.960 0.002 0.000 0.290 89 G C -0.756 174.206 174.900 0.103 0.000 1.432 89 G CA -0.132 45.017 45.100 0.083 0.000 0.807 89 G HN 1.467 nan 8.290 nan 0.000 0.485 90 I N -2.052 118.592 120.570 0.124 0.000 3.145 90 I HA 0.933 5.104 4.170 0.002 0.000 0.313 90 I C -0.216 175.974 176.117 0.120 0.000 1.122 90 I CA -1.075 60.279 61.300 0.089 0.000 0.987 90 I CB 2.533 40.565 38.000 0.053 0.000 1.236 90 I HN 0.657 nan 8.210 nan 0.000 0.453 91 T N 0.223 114.787 114.554 0.018 0.000 2.887 91 T HA 0.619 4.970 4.350 0.002 0.000 0.288 91 T C -0.217 174.487 174.700 0.006 0.000 1.021 91 T CA -0.898 61.183 62.100 -0.031 0.000 1.000 91 T CB 1.923 70.674 68.868 -0.196 0.000 1.034 91 T HN 0.674 nan 8.240 nan 0.000 0.467 92 R N 2.355 122.874 120.500 0.032 0.000 2.681 92 R HA 0.306 4.647 4.340 0.002 0.000 0.277 92 R C -0.982 175.351 176.300 0.054 0.000 1.563 92 R CA -0.580 55.544 56.100 0.041 0.000 1.673 92 R CB 0.234 30.570 30.300 0.059 0.000 1.258 92 R HN 0.721 nan 8.270 nan 0.000 0.650 93 D N 0.501 120.916 120.400 0.025 0.000 2.363 93 D HA 0.482 5.124 4.640 0.002 0.000 0.240 93 D C 0.896 177.228 176.300 0.053 0.000 1.236 93 D CA 0.874 54.894 54.000 0.034 0.000 0.927 93 D CB 1.041 41.840 40.800 -0.002 0.000 1.150 93 D HN 0.515 nan 8.370 nan 0.000 0.458 94 G N -0.696 108.144 108.800 0.066 0.000 2.312 94 G HA2 0.083 4.044 3.960 0.002 0.000 0.347 94 G HA3 0.083 4.044 3.960 0.002 0.000 0.347 94 G C -1.077 173.880 174.900 0.096 0.000 1.564 94 G CA -0.996 44.144 45.100 0.067 0.000 0.981 94 G HN 0.365 nan 8.290 nan 0.000 0.678 95 L N 1.439 122.711 121.223 0.082 0.000 2.485 95 L HA 0.179 4.520 4.340 0.002 0.000 0.275 95 L C 1.941 178.896 176.870 0.141 0.000 1.207 95 L CA -0.348 54.558 54.840 0.110 0.000 0.855 95 L CB 0.493 42.597 42.059 0.075 0.000 1.114 95 L HN 0.703 nan 8.230 nan 0.000 0.485 96 F N 3.059 123.037 119.950 0.046 0.000 2.154 96 F HA -0.196 4.332 4.527 0.002 0.000 0.301 96 F C 1.897 177.708 175.800 0.019 0.000 1.087 96 F CA 1.727 59.754 58.000 0.044 0.000 1.274 96 F CB 0.006 39.028 39.000 0.037 0.000 1.009 96 F HN 0.258 nan 8.300 nan 0.000 0.485 97 V N 0.196 120.063 119.914 -0.078 0.000 3.217 97 V HA -0.072 4.049 4.120 0.002 0.000 0.264 97 V C 1.880 177.864 176.094 -0.183 0.000 1.135 97 V CA 1.414 63.601 62.300 -0.188 0.000 1.142 97 V CB -0.518 31.296 31.823 -0.015 0.000 0.754 97 V HN 0.329 nan 8.190 nan 0.000 0.484 98 R N -1.003 119.426 120.500 -0.118 0.000 2.472 98 R HA 0.375 4.716 4.340 0.002 0.000 0.279 98 R C 0.540 176.794 176.300 -0.077 0.000 0.953 98 R CA -0.198 55.853 56.100 -0.082 0.000 1.088 98 R CB 0.335 30.617 30.300 -0.030 0.000 1.197 98 R HN 0.366 nan 8.270 nan 0.000 0.536 99 M N 1.740 121.271 119.600 -0.115 0.000 2.188 99 M HA 0.084 4.565 4.480 0.002 0.000 0.354 99 M C 0.176 176.439 176.300 -0.061 0.000 1.342 99 M CA 0.183 55.457 55.300 -0.043 0.000 1.117 99 M CB 1.167 33.776 32.600 0.015 0.000 1.670 99 M HN 0.086 nan 8.290 nan 0.000 0.466 100 S N 2.001 117.702 115.700 0.001 0.000 2.652 100 S HA 0.199 4.670 4.470 0.002 0.000 0.270 100 S C 0.527 175.153 174.600 0.043 0.000 1.243 100 S CA -0.866 57.334 58.200 -0.000 0.000 0.999 100 S CB 1.005 64.213 63.200 0.013 0.000 0.973 100 S HN 0.667 nan 8.310 nan 0.000 0.544 101 D N 0.826 121.240 120.400 0.024 0.000 2.149 101 D HA -0.127 4.514 4.640 0.002 0.000 0.194 101 D C 1.734 178.114 176.300 0.132 0.000 1.001 101 D CA 1.405 55.444 54.000 0.064 0.000 0.849 101 D CB -0.138 40.678 40.800 0.027 0.000 0.939 101 D HN 0.628 nan 8.370 nan 0.000 0.449 102 E N 0.431 120.687 120.200 0.093 0.000 2.107 102 E HA -0.109 4.242 4.350 0.002 0.000 0.191 102 E C 1.489 178.155 176.600 0.111 0.000 0.982 102 E CA 0.586 57.041 56.400 0.092 0.000 0.809 102 E CB -0.069 29.665 29.700 0.056 0.000 0.756 102 E HN 0.307 nan 8.360 nan 0.000 0.459 103 D N -0.200 120.273 120.400 0.122 0.000 2.178 103 D HA -0.168 4.474 4.640 0.002 0.000 0.201 103 D C 1.589 178.006 176.300 0.196 0.000 0.980 103 D CA 0.474 54.553 54.000 0.131 0.000 0.842 103 D CB -0.306 40.569 40.800 0.125 0.000 0.948 103 D HN 0.351 nan 8.370 nan 0.000 0.472 104 W N 1.740 123.063 121.300 0.040 0.000 2.413 104 W HA -0.148 4.513 4.660 0.002 0.000 0.315 104 W C 1.265 177.806 176.519 0.036 0.000 1.186 104 W CA 0.927 58.303 57.345 0.051 0.000 1.326 104 W CB -0.100 29.391 29.460 0.051 0.000 1.153 104 W HN -0.129 nan 8.180 nan 0.000 0.489 105 D N 0.682 121.223 120.400 0.235 0.000 2.133 105 D HA -0.176 4.466 4.640 0.002 0.000 0.195 105 D C 2.236 178.536 176.300 -0.001 0.000 0.997 105 D CA 2.265 56.328 54.000 0.105 0.000 0.840 105 D CB -0.754 40.125 40.800 0.131 0.000 0.947 105 D HN 0.164 nan 8.370 nan 0.000 0.452 106 A N 0.086 122.915 122.820 0.016 0.000 1.970 106 A HA -0.049 4.272 4.320 0.002 0.000 0.216 106 A C 2.450 180.012 177.584 -0.037 0.000 1.170 106 A CA 0.732 52.769 52.037 -0.001 0.000 0.645 106 A CB -0.443 18.570 19.000 0.023 0.000 0.816 106 A HN 0.139 nan 8.150 nan 0.000 0.447 107 V N 0.343 120.217 119.914 -0.067 0.000 2.358 107 V HA -0.217 3.904 4.120 0.002 0.000 0.246 107 V C 2.521 178.503 176.094 -0.186 0.000 1.047 107 V CA 1.737 63.979 62.300 -0.096 0.000 1.035 107 V CB -0.653 31.120 31.823 -0.084 0.000 0.658 107 V HN 0.548 nan 8.190 nan 0.000 0.452 108 L N 0.477 121.522 121.223 -0.297 0.000 2.093 108 L HA -0.136 4.205 4.340 0.002 0.000 0.208 108 L C 2.884 179.651 176.870 -0.173 0.000 1.085 108 L CA 2.110 56.770 54.840 -0.300 0.000 0.755 108 L CB -1.224 40.604 42.059 -0.385 0.000 0.904 108 L HN 0.609 nan 8.230 nan 0.000 0.435 109 T N -2.308 112.178 114.554 -0.115 0.000 2.746 109 T HA -0.121 4.230 4.350 0.002 0.000 0.267 109 T C 1.796 176.457 174.700 -0.064 0.000 1.039 109 T CA 1.455 63.513 62.100 -0.070 0.000 1.142 109 T CB -0.560 68.288 68.868 -0.033 0.000 0.866 109 T HN 0.072 nan 8.240 nan 0.000 0.444 110 V N 2.640 122.519 119.914 -0.058 0.000 2.273 110 V HA -0.059 4.062 4.120 0.002 0.000 0.242 110 V C 2.538 178.594 176.094 -0.063 0.000 1.035 110 V CA 2.064 64.339 62.300 -0.041 0.000 1.013 110 V CB -0.859 30.957 31.823 -0.011 0.000 0.652 110 V HN 0.588 nan 8.190 nan 0.000 0.452 111 N N -0.648 118.000 118.700 -0.086 0.000 2.457 111 N HA -0.032 4.709 4.740 0.002 0.000 0.180 111 N C 1.265 176.688 175.510 -0.144 0.000 1.050 111 N CA 0.663 53.647 53.050 -0.111 0.000 0.906 111 N CB 0.354 38.748 38.487 -0.155 0.000 0.968 111 N HN 0.288 nan 8.380 nan 0.000 0.445 112 L N -0.919 120.210 121.223 -0.158 0.000 2.920 112 L HA 0.077 4.419 4.340 0.002 0.000 0.168 112 L C 2.205 178.962 176.870 -0.188 0.000 1.141 112 L CA 0.855 55.576 54.840 -0.197 0.000 0.859 112 L CB -0.706 41.225 42.059 -0.213 0.000 1.398 112 L HN -0.088 nan 8.230 nan 0.000 0.517 113 T N -1.776 112.694 114.554 -0.141 0.000 3.007 113 T HA -0.103 4.249 4.350 0.002 0.000 0.270 113 T C 1.873 176.579 174.700 0.010 0.000 1.107 113 T CA 1.733 63.790 62.100 -0.071 0.000 1.118 113 T CB -0.373 68.444 68.868 -0.086 0.000 0.889 113 T HN 0.479 nan 8.240 nan 0.000 0.506 114 S N -0.004 115.672 115.700 -0.040 0.000 2.446 114 S HA 0.051 4.523 4.470 0.002 0.000 0.225 114 S C 1.975 176.533 174.600 -0.070 0.000 1.016 114 S CA 0.663 58.837 58.200 -0.042 0.000 0.943 114 S CB -0.504 62.666 63.200 -0.050 0.000 0.786 114 S HN 0.351 nan 8.310 nan 0.000 0.508 115 V N 1.607 121.468 119.914 -0.089 0.000 2.307 115 V HA -0.073 4.049 4.120 0.002 0.000 0.245 115 V C 2.088 178.107 176.094 -0.125 0.000 1.045 115 V CA 2.011 64.250 62.300 -0.101 0.000 1.024 115 V CB -1.125 30.630 31.823 -0.114 0.000 0.651 115 V HN 0.572 nan 8.190 nan 0.000 0.449 116 F N 2.187 121.912 119.950 -0.375 0.000 2.015 116 F HA -0.296 4.233 4.527 0.002 0.000 0.297 116 F C 2.432 178.160 175.800 -0.121 0.000 1.141 116 F CA 2.405 60.190 58.000 -0.358 0.000 1.192 116 F CB -0.802 37.984 39.000 -0.357 0.000 0.957 116 F HN 0.179 nan 8.300 nan 0.000 0.491 117 N N 1.089 119.624 118.700 -0.275 0.000 2.018 117 N HA -0.255 4.486 4.740 0.002 0.000 0.196 117 N C 2.238 177.589 175.510 -0.264 0.000 1.043 117 N CA 1.898 54.742 53.050 -0.344 0.000 0.856 117 N CB -1.004 37.409 38.487 -0.123 0.000 1.042 117 N HN 0.407 nan 8.380 nan 0.000 0.423 118 L N 1.239 122.360 121.223 -0.171 0.000 1.990 118 L HA -0.219 4.122 4.340 0.002 0.000 0.213 118 L C 2.167 178.960 176.870 -0.129 0.000 1.072 118 L CA 1.546 56.299 54.840 -0.145 0.000 0.755 118 L CB -0.748 41.235 42.059 -0.126 0.000 0.889 118 L HN 0.254 nan 8.230 nan 0.000 0.432 119 T N -1.331 113.168 114.554 -0.091 0.000 2.788 119 T HA -0.260 4.091 4.350 0.002 0.000 0.268 119 T C 1.914 176.566 174.700 -0.080 0.000 1.044 119 T CA 1.231 63.317 62.100 -0.024 0.000 1.139 119 T CB -0.290 68.669 68.868 0.152 0.000 0.867 119 T HN 0.284 nan 8.240 nan 0.000 0.454 120 R N 0.545 120.920 120.500 -0.209 0.000 2.189 120 R HA -0.069 4.273 4.340 0.002 0.000 0.223 120 R C 2.190 178.387 176.300 -0.171 0.000 1.092 120 R CA 0.946 56.894 56.100 -0.254 0.000 0.989 120 R CB -0.006 29.968 30.300 -0.543 0.000 0.876 120 R HN 0.210 nan 8.270 nan 0.000 0.457 121 E N 0.054 120.159 120.200 -0.158 0.000 2.158 121 E HA -0.047 4.304 4.350 0.002 0.000 0.191 121 E C 1.386 177.936 176.600 -0.083 0.000 0.982 121 E CA 0.943 57.271 56.400 -0.120 0.000 0.823 121 E CB 0.235 29.856 29.700 -0.132 0.000 0.766 121 E HN 0.337 nan 8.360 nan 0.000 0.468 122 L N -0.850 120.328 121.223 -0.076 0.000 2.672 122 L HA 0.140 4.481 4.340 0.002 0.000 0.236 122 L C 2.156 179.004 176.870 -0.036 0.000 1.092 122 L CA 0.766 55.570 54.840 -0.061 0.000 0.887 122 L CB -0.079 41.935 42.059 -0.075 0.000 1.168 122 L HN 0.115 nan 8.230 nan 0.000 0.502 123 T N -3.054 111.487 114.554 -0.021 0.000 2.737 123 T HA -0.254 4.097 4.350 0.002 0.000 0.265 123 T C 1.838 176.545 174.700 0.011 0.000 1.038 123 T CA 1.600 63.694 62.100 -0.010 0.000 1.144 123 T CB -0.389 68.475 68.868 -0.008 0.000 0.866 123 T HN 0.283 nan 8.240 nan 0.000 0.434 124 H N 3.192 122.231 119.070 -0.052 0.000 2.289 124 H HA 0.027 4.584 4.556 0.002 0.000 0.296 124 H C -0.664 174.639 175.328 -0.042 0.000 1.091 124 H CA 2.178 58.200 56.048 -0.043 0.000 1.274 124 H CB -1.243 28.494 29.762 -0.042 0.000 1.364 124 H HN 0.345 nan 8.280 nan 0.000 0.490 125 P HA -0.224 nan 4.420 nan 0.000 0.215 125 P C 1.742 178.976 177.300 -0.110 0.000 1.163 125 P CA 2.020 65.068 63.100 -0.087 0.000 0.894 125 P CB -0.143 31.529 31.700 -0.047 0.000 0.791 126 M N -2.209 117.340 119.600 -0.084 0.000 2.082 126 M HA -0.219 4.262 4.480 0.002 0.000 0.258 126 M C 2.190 178.432 176.300 -0.098 0.000 1.069 126 M CA 2.094 57.347 55.300 -0.078 0.000 1.102 126 M CB -0.758 31.806 32.600 -0.059 0.000 1.336 126 M HN -0.050 nan 8.290 nan 0.000 0.404 127 M N -0.980 118.544 119.600 -0.127 0.000 2.117 127 M HA -0.185 4.296 4.480 0.002 0.000 0.262 127 M C 2.170 178.367 176.300 -0.170 0.000 1.065 127 M CA 1.482 56.699 55.300 -0.138 0.000 1.114 127 M CB -0.590 31.924 32.600 -0.143 0.000 1.361 127 M HN 0.169 nan 8.290 nan 0.000 0.408 128 R N 0.401 120.747 120.500 -0.256 0.000 2.105 128 R HA -0.095 4.246 4.340 0.002 0.000 0.239 128 R C 1.905 178.133 176.300 -0.119 0.000 1.135 128 R CA 1.317 57.291 56.100 -0.209 0.000 0.967 128 R CB -0.474 29.683 30.300 -0.238 0.000 0.861 128 R HN 0.451 nan 8.270 nan 0.000 0.442 129 R N 0.304 120.743 120.500 -0.102 0.000 2.319 129 R HA 0.100 4.441 4.340 0.002 0.000 0.204 129 R C 0.221 176.486 176.300 -0.058 0.000 0.954 129 R CA -0.206 55.852 56.100 -0.069 0.000 1.066 129 R CB 0.142 30.406 30.300 -0.061 0.000 0.991 129 R HN 0.007 nan 8.270 nan 0.000 0.486 130 R N 0.595 121.056 120.500 -0.065 0.000 3.741 130 R HA -0.208 4.133 4.340 0.002 0.000 0.292 130 R C -1.118 175.157 176.300 -0.041 0.000 1.176 130 R CA 0.950 57.020 56.100 -0.050 0.000 0.794 130 R CB -2.233 28.043 30.300 -0.040 0.000 1.213 130 R HN 0.455 nan 8.270 nan 0.000 0.494 131 N N -1.321 117.352 118.700 -0.045 0.000 2.554 131 N HA 0.545 5.286 4.740 0.002 0.000 0.271 131 N C -0.983 174.502 175.510 -0.040 0.000 1.081 131 N CA 0.340 53.367 53.050 -0.037 0.000 0.994 131 N CB 1.843 40.311 38.487 -0.032 0.000 1.641 131 N HN 0.253 nan 8.380 nan 0.000 0.511 132 G N 1.665 110.443 108.800 -0.037 0.000 2.579 132 G HA2 0.522 4.483 3.960 0.002 0.000 0.292 132 G HA3 0.522 4.483 3.960 0.002 0.000 0.292 132 G C -1.919 172.960 174.900 -0.035 0.000 1.484 132 G CA -0.723 44.355 45.100 -0.037 0.000 0.813 132 G HN 0.361 nan 8.290 nan 0.000 0.515 133 R N 0.514 120.995 120.500 -0.032 0.000 2.483 133 R HA 0.451 4.793 4.340 0.002 0.000 0.303 133 R C -0.910 175.374 176.300 -0.028 0.000 0.987 133 R CA -0.715 55.366 56.100 -0.032 0.000 0.881 133 R CB 1.504 31.787 30.300 -0.028 0.000 1.177 133 R HN 0.506 nan 8.270 nan 0.000 0.451 134 I N 4.800 125.351 120.570 -0.031 0.000 2.330 134 I HA 0.425 4.596 4.170 0.002 0.000 0.289 134 I C 0.181 176.288 176.117 -0.016 0.000 1.001 134 I CA -0.325 60.963 61.300 -0.021 0.000 1.193 134 I CB 1.152 39.137 38.000 -0.024 0.000 1.345 134 I HN 0.344 nan 8.210 nan 0.000 0.461 135 I N 6.565 127.133 120.570 -0.003 0.000 2.420 135 I HA 0.314 4.485 4.170 0.002 0.000 0.282 135 I C -0.730 175.393 176.117 0.010 0.000 1.019 135 I CA -0.581 60.718 61.300 -0.001 0.000 1.130 135 I CB 0.995 38.995 38.000 -0.001 0.000 1.262 135 I HN 0.518 nan 8.210 nan 0.000 0.454 136 N N 7.328 126.034 118.700 0.011 0.000 2.424 136 N HA 0.390 5.132 4.740 0.002 0.000 0.271 136 N C -0.521 174.986 175.510 -0.004 0.000 0.985 136 N CA -0.597 52.463 53.050 0.017 0.000 0.921 136 N CB 2.482 40.997 38.487 0.047 0.000 1.149 136 N HN 0.374 nan 8.380 nan 0.000 0.492 137 I N 1.714 122.280 120.570 -0.007 0.000 2.329 137 I HA 0.068 4.239 4.170 0.002 0.000 0.295 137 I C 1.511 177.609 176.117 -0.032 0.000 1.109 137 I CA 0.204 61.494 61.300 -0.017 0.000 1.297 137 I CB -0.279 37.717 38.000 -0.008 0.000 1.433 137 I HN 0.440 nan 8.210 nan 0.000 0.509 138 T N 4.109 118.634 114.554 -0.049 0.000 3.405 138 T HA 0.487 4.838 4.350 0.002 0.000 0.282 138 T C 0.060 174.735 174.700 -0.042 0.000 1.198 138 T CA -0.171 61.886 62.100 -0.072 0.000 0.959 138 T CB 1.045 69.866 68.868 -0.079 0.000 2.368 138 T HN 0.612 nan 8.240 nan 0.000 0.519 139 S N -1.145 114.538 115.700 -0.029 0.000 2.556 139 S HA 0.280 4.751 4.470 0.002 0.000 0.280 139 S C 0.599 175.249 174.600 0.083 0.000 1.141 139 S CA -0.267 57.967 58.200 0.058 0.000 0.883 139 S CB 0.646 63.944 63.200 0.163 0.000 1.103 139 S HN 0.711 nan 8.310 nan 0.000 0.453 140 I N 4.181 124.833 120.570 0.136 0.000 2.185 140 I HA -0.151 4.020 4.170 0.002 0.000 0.246 140 I C 1.876 178.087 176.117 0.157 0.000 1.088 140 I CA 2.037 63.456 61.300 0.198 0.000 1.347 140 I CB -0.162 37.957 38.000 0.198 0.000 1.041 140 I HN 0.648 nan 8.210 nan 0.000 0.415 141 V N 1.360 121.366 119.914 0.152 0.000 2.453 141 V HA -0.299 3.822 4.120 0.002 0.000 0.252 141 V C 2.451 178.609 176.094 0.108 0.000 1.068 141 V CA 2.118 64.506 62.300 0.146 0.000 1.070 141 V CB -1.354 30.600 31.823 0.219 0.000 0.664 141 V HN 0.715 nan 8.190 nan 0.000 0.461 142 G N -1.063 107.780 108.800 0.072 0.000 2.432 142 G HA2 -0.162 3.799 3.960 0.002 0.000 0.219 142 G HA3 -0.162 3.799 3.960 0.002 0.000 0.219 142 G C 1.561 176.490 174.900 0.048 0.000 1.135 142 G CA 1.222 46.333 45.100 0.018 0.000 0.767 142 G HN 0.435 nan 8.290 nan 0.000 0.550 143 V N 1.102 121.071 119.914 0.092 0.000 2.374 143 V HA -0.065 4.056 4.120 0.002 0.000 0.241 143 V C 3.180 179.316 176.094 0.070 0.000 1.034 143 V CA 2.247 64.609 62.300 0.102 0.000 1.037 143 V CB -0.391 31.548 31.823 0.194 0.000 0.682 143 V HN 0.581 nan 8.190 nan 0.000 0.463 144 T N -2.142 112.456 114.554 0.073 0.000 3.043 144 T HA 0.350 4.702 4.350 0.002 0.000 0.263 144 T C 1.137 175.864 174.700 0.046 0.000 1.094 144 T CA 0.722 62.851 62.100 0.049 0.000 1.127 144 T CB -0.041 68.856 68.868 0.048 0.000 0.905 144 T HN 1.160 nan 8.240 nan 0.000 0.490 145 G N 0.951 109.787 108.800 0.059 0.000 2.787 145 G HA2 0.025 3.986 3.960 0.002 0.000 0.685 145 G HA3 0.025 3.986 3.960 0.002 0.000 0.685 145 G C -0.831 174.110 174.900 0.068 0.000 1.437 145 G CA -0.393 44.742 45.100 0.059 0.000 0.872 145 G HN 0.861 nan 8.290 nan 0.000 0.566 146 N N 0.263 119.008 118.700 0.074 0.000 2.554 146 N HA 0.558 5.299 4.740 0.002 0.000 0.271 146 N C -2.684 172.870 175.510 0.073 0.000 1.081 146 N CA -0.811 52.283 53.050 0.074 0.000 0.994 146 N CB 2.252 40.795 38.487 0.094 0.000 1.641 146 N HN 0.501 nan 8.380 nan 0.000 0.511 147 P HA 0.217 nan 4.420 nan 0.000 0.266 147 P C 0.745 178.088 177.300 0.073 0.000 1.195 147 P CA 0.783 63.920 63.100 0.062 0.000 0.768 147 P CB 0.570 32.298 31.700 0.048 0.000 0.838 148 G N 1.933 110.789 108.800 0.094 0.000 2.199 148 G HA2 -0.248 3.714 3.960 0.002 0.000 0.254 148 G HA3 -0.248 3.714 3.960 0.002 0.000 0.254 148 G C 0.392 175.359 174.900 0.111 0.000 0.982 148 G CA -0.050 45.107 45.100 0.095 0.000 0.632 148 G HN 0.601 nan 8.290 nan 0.000 0.529 149 Q N -0.720 119.160 119.800 0.133 0.000 2.139 149 Q HA 0.587 4.928 4.340 0.002 0.000 0.301 149 Q C 1.848 177.972 176.000 0.206 0.000 0.874 149 Q CA 0.392 56.292 55.803 0.161 0.000 1.116 149 Q CB 0.901 29.725 28.738 0.144 0.000 1.278 149 Q HN 0.576 nan 8.270 nan 0.000 0.426 150 A N 1.707 124.665 122.820 0.231 0.000 1.883 150 A HA -0.274 4.048 4.320 0.002 0.000 0.217 150 A C 1.881 179.667 177.584 0.338 0.000 1.186 150 A CA 2.262 54.460 52.037 0.267 0.000 0.624 150 A CB -0.416 18.772 19.000 0.314 0.000 0.822 150 A HN 0.581 nan 8.150 nan 0.000 0.444 151 N N -1.014 117.898 118.700 0.354 0.000 2.058 151 N HA -0.247 4.494 4.740 0.002 0.000 0.191 151 N C 1.691 177.144 175.510 -0.095 0.000 1.037 151 N CA 2.132 55.187 53.050 0.009 0.000 0.848 151 N CB -1.096 37.445 38.487 0.090 0.000 1.021 151 N HN 0.539 nan 8.380 nan 0.000 0.422 152 Y N 0.872 121.134 120.300 -0.064 0.000 2.181 152 Y HA -0.159 4.392 4.550 0.002 0.000 0.288 152 Y C 2.467 178.338 175.900 -0.048 0.000 1.146 152 Y CA 1.297 59.360 58.100 -0.062 0.000 1.164 152 Y CB -0.598 37.855 38.460 -0.011 0.000 0.982 152 Y HN 0.200 nan 8.280 nan 0.000 0.515 153 C N -0.124 119.239 119.300 0.105 0.000 2.429 153 C HA -0.155 4.306 4.460 0.002 0.000 0.277 153 C C 3.041 178.002 174.990 -0.049 0.000 1.262 153 C CA 1.112 60.150 59.018 0.033 0.000 1.733 153 C CB -1.746 26.052 27.740 0.096 0.000 2.010 153 C HN 0.728 nan 8.230 nan 0.000 0.483 154 A N 1.173 123.967 122.820 -0.044 0.000 1.908 154 A HA -0.192 4.129 4.320 0.002 0.000 0.218 154 A C 2.317 179.803 177.584 -0.164 0.000 1.181 154 A CA 2.577 54.571 52.037 -0.071 0.000 0.627 154 A CB -0.903 18.056 19.000 -0.068 0.000 0.818 154 A HN 0.713 nan 8.150 nan 0.000 0.445 155 S N -0.583 114.957 115.700 -0.266 0.000 2.355 155 S HA -0.133 4.338 4.470 0.002 0.000 0.222 155 S C 1.913 176.360 174.600 -0.254 0.000 1.031 155 S CA 1.327 59.358 58.200 -0.283 0.000 0.993 155 S CB -0.253 62.749 63.200 -0.330 0.000 0.859 155 S HN 0.394 nan 8.310 nan 0.000 0.453 156 K N 2.051 122.253 120.400 -0.331 0.000 2.097 156 K HA 0.230 4.552 4.320 0.002 0.000 0.205 156 K C 2.516 179.033 176.600 -0.137 0.000 1.050 156 K CA 1.306 57.422 56.287 -0.284 0.000 0.938 156 K CB -1.244 31.014 32.500 -0.403 0.000 0.718 156 K HN 0.513 nan 8.250 nan 0.000 0.442 157 A N 1.029 123.790 122.820 -0.099 0.000 1.877 157 A HA -0.075 4.246 4.320 0.002 0.000 0.216 157 A C 2.499 180.068 177.584 -0.024 0.000 1.186 157 A CA 2.100 54.115 52.037 -0.037 0.000 0.620 157 A CB -1.201 17.791 19.000 -0.015 0.000 0.822 157 A HN 0.362 nan 8.150 nan 0.000 0.443 158 G N -0.175 108.599 108.800 -0.043 0.000 2.469 158 G HA2 -0.223 3.738 3.960 0.002 0.000 0.219 158 G HA3 -0.223 3.738 3.960 0.002 0.000 0.219 158 G C 1.485 176.397 174.900 0.021 0.000 1.150 158 G CA 1.286 46.373 45.100 -0.022 0.000 0.763 158 G HN 0.468 nan 8.290 nan 0.000 0.561 159 L N 0.621 121.836 121.223 -0.013 0.000 2.079 159 L HA -0.008 4.334 4.340 0.002 0.000 0.210 159 L C 2.693 179.632 176.870 0.114 0.000 1.081 159 L CA 1.388 56.259 54.840 0.051 0.000 0.752 159 L CB -0.289 41.756 42.059 -0.023 0.000 0.896 159 L HN 0.306 nan 8.230 nan 0.000 0.433 160 I N -1.129 119.469 120.570 0.046 0.000 2.202 160 I HA -0.188 3.983 4.170 0.002 0.000 0.242 160 I C 2.498 178.643 176.117 0.047 0.000 1.091 160 I CA 1.249 62.569 61.300 0.033 0.000 1.368 160 I CB -1.130 36.875 38.000 0.009 0.000 1.058 160 I HN 0.367 nan 8.210 nan 0.000 0.410 161 G N 0.876 109.712 108.800 0.060 0.000 2.440 161 G HA2 -0.336 3.625 3.960 0.002 0.000 0.218 161 G HA3 -0.336 3.625 3.960 0.002 0.000 0.218 161 G C 1.628 176.583 174.900 0.093 0.000 1.154 161 G CA 0.814 45.951 45.100 0.061 0.000 0.767 161 G HN 0.372 nan 8.290 nan 0.000 0.552 162 F N 2.337 122.280 119.950 -0.012 0.000 2.102 162 F HA -0.073 4.455 4.527 0.002 0.000 0.298 162 F C 2.821 178.625 175.800 0.006 0.000 1.105 162 F CA 1.852 59.854 58.000 0.003 0.000 1.239 162 F CB -0.454 38.552 39.000 0.010 0.000 0.991 162 F HN 0.149 nan 8.300 nan 0.000 0.474 163 S N 0.618 116.238 115.700 -0.133 0.000 2.383 163 S HA -0.214 4.257 4.470 0.002 0.000 0.229 163 S C 1.887 176.365 174.600 -0.204 0.000 1.030 163 S CA 1.634 59.688 58.200 -0.243 0.000 1.002 163 S CB -0.375 62.791 63.200 -0.058 0.000 0.829 163 S HN 0.435 nan 8.310 nan 0.000 0.467 164 K N 0.929 121.261 120.400 -0.113 0.000 2.057 164 K HA -0.017 4.304 4.320 0.002 0.000 0.206 164 K C 2.591 179.127 176.600 -0.106 0.000 1.050 164 K CA 1.284 57.520 56.287 -0.086 0.000 0.935 164 K CB -0.329 32.146 32.500 -0.042 0.000 0.715 164 K HN 0.246 nan 8.250 nan 0.000 0.439 165 S N 1.244 116.874 115.700 -0.117 0.000 2.343 165 S HA -0.130 4.341 4.470 0.002 0.000 0.219 165 S C 1.959 176.467 174.600 -0.153 0.000 1.033 165 S CA 0.949 59.088 58.200 -0.102 0.000 1.014 165 S CB -0.278 62.890 63.200 -0.052 0.000 0.915 165 S HN 0.219 nan 8.310 nan 0.000 0.435 166 L N 2.149 123.196 121.223 -0.293 0.000 2.079 166 L HA 0.031 4.372 4.340 0.002 0.000 0.210 166 L C 2.485 179.243 176.870 -0.186 0.000 1.081 166 L CA 2.187 56.855 54.840 -0.288 0.000 0.752 166 L CB -1.392 40.352 42.059 -0.526 0.000 0.896 166 L HN 0.368 nan 8.230 nan 0.000 0.433 167 A N -1.301 121.410 122.820 -0.182 0.000 1.940 167 A HA -0.268 4.053 4.320 0.002 0.000 0.219 167 A C 2.199 179.729 177.584 -0.090 0.000 1.176 167 A CA 1.930 53.893 52.037 -0.123 0.000 0.631 167 A CB -0.511 18.422 19.000 -0.112 0.000 0.814 167 A HN 0.683 nan 8.150 nan 0.000 0.446 168 Q N -0.837 118.914 119.800 -0.083 0.000 2.137 168 Q HA -0.122 4.219 4.340 0.002 0.000 0.198 168 Q C 1.927 177.899 176.000 -0.046 0.000 0.960 168 Q CA 1.233 57.001 55.803 -0.058 0.000 0.847 168 Q CB -0.106 28.603 28.738 -0.048 0.000 0.915 168 Q HN 0.758 nan 8.270 nan 0.000 0.448 169 E N 0.662 120.831 120.200 -0.051 0.000 2.110 169 E HA -0.156 4.195 4.350 0.002 0.000 0.193 169 E C 1.810 178.393 176.600 -0.028 0.000 0.988 169 E CA 1.257 57.637 56.400 -0.033 0.000 0.804 169 E CB 0.030 29.711 29.700 -0.031 0.000 0.745 169 E HN 0.501 nan 8.360 nan 0.000 0.458 170 I N -3.814 116.732 120.570 -0.041 0.000 4.154 170 I HA 0.382 4.553 4.170 0.002 0.000 0.334 170 I C 1.933 178.030 176.117 -0.033 0.000 1.371 170 I CA -0.042 61.238 61.300 -0.033 0.000 1.110 170 I CB 0.442 38.419 38.000 -0.038 0.000 1.085 170 I HN -0.151 nan 8.210 nan 0.000 0.398 171 A N 2.511 125.309 122.820 -0.036 0.000 1.892 171 A HA -0.267 4.054 4.320 0.002 0.000 0.218 171 A C 2.522 180.100 177.584 -0.011 0.000 1.188 171 A CA 2.664 54.683 52.037 -0.029 0.000 0.631 171 A CB -1.065 17.914 19.000 -0.035 0.000 0.822 171 A HN 0.708 nan 8.150 nan 0.000 0.447 172 S N -0.717 114.979 115.700 -0.007 0.000 2.500 172 S HA -0.091 4.380 4.470 0.002 0.000 0.239 172 S C 1.436 176.033 174.600 -0.006 0.000 0.989 172 S CA 0.895 59.096 58.200 0.001 0.000 0.951 172 S CB -0.306 62.895 63.200 0.001 0.000 0.759 172 S HN 0.564 nan 8.310 nan 0.000 0.523 173 R N 1.210 121.701 120.500 -0.015 0.000 2.359 173 R HA 0.245 4.586 4.340 0.002 0.000 0.231 173 R C -0.179 176.105 176.300 -0.026 0.000 0.913 173 R CA 0.048 56.133 56.100 -0.024 0.000 1.075 173 R CB -0.631 29.648 30.300 -0.035 0.000 1.087 173 R HN 0.383 nan 8.270 nan 0.000 0.515 174 N N 0.136 118.827 118.700 -0.016 0.000 2.741 174 N HA -0.128 4.613 4.740 0.002 0.000 0.250 174 N C -0.867 174.629 175.510 -0.024 0.000 1.115 174 N CA 0.794 53.836 53.050 -0.013 0.000 0.724 174 N CB -1.524 36.955 38.487 -0.014 0.000 1.090 174 N HN 0.006 nan 8.380 nan 0.000 0.558 175 V N 0.898 120.793 119.914 -0.031 0.000 2.384 175 V HA 0.467 4.589 4.120 0.002 0.000 0.287 175 V C 0.913 176.982 176.094 -0.042 0.000 1.020 175 V CA -0.533 61.744 62.300 -0.039 0.000 0.850 175 V CB 1.837 33.633 31.823 -0.045 0.000 0.987 175 V HN 0.344 nan 8.190 nan 0.000 0.436 176 T N 1.972 116.500 114.554 -0.043 0.000 2.922 176 T HA 0.696 5.047 4.350 0.002 0.000 0.285 176 T C -0.485 174.179 174.700 -0.059 0.000 1.005 176 T CA -0.701 61.368 62.100 -0.052 0.000 1.061 176 T CB 1.891 70.729 68.868 -0.050 0.000 1.007 176 T HN 0.737 nan 8.240 nan 0.000 0.502 177 V N 2.930 122.802 119.914 -0.071 0.000 2.524 177 V HA 0.602 4.723 4.120 0.002 0.000 0.297 177 V C -1.602 174.451 176.094 -0.067 0.000 1.035 177 V CA -0.690 61.564 62.300 -0.076 0.000 0.867 177 V CB 1.166 32.920 31.823 -0.115 0.000 1.004 177 V HN 1.019 nan 8.190 nan 0.000 0.426 178 N N 4.331 123.004 118.700 -0.045 0.000 2.321 178 N HA 0.615 5.356 4.740 0.002 0.000 0.290 178 N C -1.401 174.096 175.510 -0.022 0.000 1.212 178 N CA -0.307 52.724 53.050 -0.033 0.000 0.767 178 N CB 2.218 40.692 38.487 -0.022 0.000 1.494 178 N HN 0.655 nan 8.380 nan 0.000 0.479 179 C N 1.196 120.481 119.300 -0.026 0.000 2.382 179 C HA 0.615 5.076 4.460 0.002 0.000 0.327 179 C C 0.434 175.394 174.990 -0.051 0.000 1.250 179 C CA -0.639 58.359 59.018 -0.034 0.000 1.707 179 C CB 0.027 27.740 27.740 -0.044 0.000 2.272 179 C HN 0.553 nan 8.230 nan 0.000 0.506 180 I N 2.536 123.077 120.570 -0.048 0.000 2.392 180 I HA 0.533 4.704 4.170 0.002 0.000 0.295 180 I C 0.437 176.493 176.117 -0.102 0.000 0.985 180 I CA 0.014 61.274 61.300 -0.067 0.000 1.221 180 I CB 1.237 39.221 38.000 -0.027 0.000 1.366 180 I HN 0.755 nan 8.210 nan 0.000 0.467 181 A N 8.349 131.062 122.820 -0.179 0.000 2.394 181 A HA 0.631 4.953 4.320 0.002 0.000 0.333 181 A C -2.543 175.011 177.584 -0.050 0.000 1.397 181 A CA -1.580 50.355 52.037 -0.170 0.000 0.884 181 A CB -0.170 18.581 19.000 -0.416 0.000 1.147 181 A HN 0.338 nan 8.150 nan 0.000 0.505 182 P HA 0.231 nan 4.420 nan 0.000 0.271 182 P C 0.784 178.153 177.300 0.116 0.000 1.218 182 P CA 0.338 63.471 63.100 0.055 0.000 0.780 182 P CB 1.250 32.964 31.700 0.024 0.000 0.901 183 G N 1.811 110.704 108.800 0.154 0.000 3.022 183 G HA2 0.495 4.456 3.960 0.002 0.000 0.157 183 G HA3 0.495 4.456 3.960 0.002 0.000 0.157 183 G C -0.343 174.737 174.900 0.300 0.000 1.691 183 G CA -0.336 44.876 45.100 0.188 0.000 1.079 183 G HN 0.618 nan 8.290 nan 0.000 0.549 196 K N 2.210 122.599 120.400 -0.018 0.000 3.612 196 K HA -0.253 4.068 4.320 0.002 0.000 0.211 196 K C 0.460 177.046 176.600 -0.023 0.000 0.415 196 K CA 1.386 57.659 56.287 -0.023 0.000 0.807 196 K CB -0.522 31.966 32.500 -0.019 0.000 0.716 196 K HN 0.380 nan 8.250 nan 0.000 0.394 197 Q N 0.655 120.441 119.800 -0.023 0.000 2.247 197 Q HA 0.045 4.386 4.340 0.002 0.000 0.204 197 Q C 1.491 177.470 176.000 -0.034 0.000 0.872 197 Q CA -0.097 55.692 55.803 -0.023 0.000 0.951 197 Q CB 0.330 29.059 28.738 -0.015 0.000 1.099 197 Q HN 0.495 nan 8.270 nan 0.000 0.501 198 K N 0.560 120.932 120.400 -0.045 0.000 2.228 198 K HA -0.218 4.103 4.320 0.002 0.000 0.205 198 K C 0.503 177.063 176.600 -0.067 0.000 1.045 198 K CA 1.863 58.108 56.287 -0.071 0.000 0.931 198 K CB 0.215 32.668 32.500 -0.078 0.000 0.727 198 K HN 0.160 nan 8.250 nan 0.000 0.458 199 D N -0.397 119.975 120.400 -0.047 0.000 2.317 199 D HA -0.004 4.637 4.640 0.002 0.000 0.211 199 D C 1.537 177.818 176.300 -0.032 0.000 0.966 199 D CA 0.914 54.891 54.000 -0.039 0.000 0.876 199 D CB 0.110 40.893 40.800 -0.029 0.000 0.927 199 D HN 0.365 nan 8.370 nan 0.000 0.519 200 A N 0.187 122.989 122.820 -0.029 0.000 1.897 200 A HA -0.080 4.241 4.320 0.002 0.000 0.215 200 A C 2.069 179.638 177.584 -0.025 0.000 1.181 200 A CA 0.699 52.723 52.037 -0.022 0.000 0.620 200 A CB -0.502 18.489 19.000 -0.016 0.000 0.821 200 A HN 0.127 nan 8.150 nan 0.000 0.443 201 I N -1.173 119.375 120.570 -0.036 0.000 2.208 201 I HA -0.274 3.897 4.170 0.002 0.000 0.245 201 I C 2.555 178.647 176.117 -0.042 0.000 1.097 201 I CA 1.770 63.045 61.300 -0.041 0.000 1.363 201 I CB -0.308 37.650 38.000 -0.069 0.000 1.051 201 I HN 0.340 nan 8.210 nan 0.000 0.413 202 M N 0.598 120.167 119.600 -0.051 0.000 2.065 202 M HA -0.150 4.331 4.480 0.002 0.000 0.259 202 M C 2.291 178.575 176.300 -0.028 0.000 1.069 202 M CA 2.304 57.577 55.300 -0.045 0.000 1.110 202 M CB -1.151 31.420 32.600 -0.048 0.000 1.328 202 M HN 0.271 nan 8.290 nan 0.000 0.405 203 G N -0.221 108.565 108.800 -0.023 0.000 2.469 203 G HA2 -0.273 3.688 3.960 0.002 0.000 0.220 203 G HA3 -0.273 3.688 3.960 0.002 0.000 0.220 203 G C 1.415 176.308 174.900 -0.012 0.000 1.136 203 G CA 1.257 46.348 45.100 -0.016 0.000 0.759 203 G HN 0.551 nan 8.290 nan 0.000 0.562 204 N N 0.275 118.968 118.700 -0.012 0.000 2.550 204 N HA 0.012 4.753 4.740 0.002 0.000 0.186 204 N C 0.348 175.855 175.510 -0.005 0.000 1.110 204 N CA 0.371 53.416 53.050 -0.007 0.000 0.912 204 N CB 0.225 38.710 38.487 -0.004 0.000 0.968 204 N HN 0.315 nan 8.380 nan 0.000 0.448 205 I N 1.739 122.304 120.570 -0.008 0.000 2.297 205 I HA 0.156 4.327 4.170 0.002 0.000 0.291 205 I C -1.524 174.591 176.117 -0.004 0.000 1.033 205 I CA -1.970 59.328 61.300 -0.003 0.000 1.253 205 I CB 1.776 39.773 38.000 -0.006 0.000 1.396 205 I HN -0.284 nan 8.210 nan 0.000 0.476 206 P HA -0.182 nan 4.420 nan 0.000 0.217 206 P C 1.558 178.857 177.300 -0.001 0.000 1.148 206 P CA 1.437 64.535 63.100 -0.002 0.000 0.828 206 P CB 0.188 31.887 31.700 -0.002 0.000 0.783 207 M N -2.067 117.534 119.600 0.001 0.000 2.595 207 M HA 0.084 4.565 4.480 0.002 0.000 0.248 207 M C -0.074 176.226 176.300 -0.001 0.000 1.119 207 M CA 0.570 55.872 55.300 0.002 0.000 1.079 207 M CB -0.329 32.276 32.600 0.008 0.000 1.472 207 M HN -0.367 nan 8.290 nan 0.000 0.501 208 K N 1.464 121.860 120.400 -0.005 0.000 3.148 208 K HA -0.180 4.141 4.320 0.002 0.000 0.267 208 K C -0.624 175.967 176.600 -0.014 0.000 0.996 208 K CA 0.644 56.924 56.287 -0.012 0.000 0.737 208 K CB -0.993 31.501 32.500 -0.010 0.000 1.308 208 K HN 0.527 nan 8.250 nan 0.000 0.470 209 R N -0.093 120.398 120.500 -0.015 0.000 2.634 209 R HA 0.345 4.686 4.340 0.002 0.000 0.263 209 R C -1.048 175.242 176.300 -0.017 0.000 1.060 209 R CA -0.953 55.139 56.100 -0.012 0.000 0.898 209 R CB 0.720 31.022 30.300 0.004 0.000 1.253 209 R HN 0.051 nan 8.270 nan 0.000 0.461 210 M N 1.419 121.003 119.600 -0.026 0.000 2.241 210 M HA 0.306 4.787 4.480 0.002 0.000 0.335 210 M C 0.670 177.029 176.300 0.097 0.000 1.122 210 M CA -0.233 55.052 55.300 -0.026 0.000 1.164 210 M CB 1.048 33.591 32.600 -0.095 0.000 1.459 210 M HN 0.674 nan 8.290 nan 0.000 0.461 211 G N 2.088 111.021 108.800 0.223 0.000 2.398 211 G HA2 0.487 4.448 3.960 0.002 0.000 0.246 211 G HA3 0.487 4.448 3.960 0.002 0.000 0.246 211 G C -0.476 174.587 174.900 0.272 0.000 1.289 211 G CA -0.470 44.783 45.100 0.256 0.000 0.869 211 G HN 0.824 nan 8.290 nan 0.000 0.543 212 V N 1.093 121.090 119.914 0.138 0.000 2.994 212 V HA 0.835 4.956 4.120 0.002 0.000 0.318 212 V C 1.390 177.508 176.094 0.040 0.000 1.085 212 V CA 0.011 62.367 62.300 0.093 0.000 0.998 212 V CB 1.375 33.239 31.823 0.068 0.000 1.063 212 V HN 0.792 nan 8.190 nan 0.000 0.447 213 G N 1.062 109.869 108.800 0.012 0.000 2.469 213 G HA2 -0.218 3.743 3.960 0.002 0.000 0.219 213 G HA3 -0.218 3.743 3.960 0.002 0.000 0.219 213 G C 1.434 176.335 174.900 0.002 0.000 1.150 213 G CA 1.381 46.475 45.100 -0.009 0.000 0.763 213 G HN 1.539 nan 8.290 nan 0.000 0.561 214 A N 0.896 123.723 122.820 0.012 0.000 2.019 214 A HA -0.022 4.299 4.320 0.002 0.000 0.219 214 A C 2.036 179.625 177.584 0.008 0.000 1.164 214 A CA 1.990 54.033 52.037 0.011 0.000 0.644 214 A CB -0.299 18.710 19.000 0.014 0.000 0.805 214 A HN 0.315 nan 8.150 nan 0.000 0.449 215 D N 0.243 120.651 120.400 0.014 0.000 2.144 215 D HA -0.134 4.507 4.640 0.002 0.000 0.199 215 D C 1.695 177.998 176.300 0.005 0.000 0.984 215 D CA 1.056 55.063 54.000 0.011 0.000 0.834 215 D CB -0.206 40.610 40.800 0.027 0.000 0.955 215 D HN 0.383 nan 8.370 nan 0.000 0.465 216 I N 0.914 121.487 120.570 0.005 0.000 2.584 216 I HA -0.016 4.155 4.170 0.002 0.000 0.255 216 I C 2.436 178.554 176.117 0.002 0.000 1.145 216 I CA 0.251 61.551 61.300 0.000 0.000 1.462 216 I CB -1.303 36.691 38.000 -0.010 0.000 1.102 216 I HN -0.145 nan 8.210 nan 0.000 0.433 217 A N 1.137 123.959 122.820 0.004 0.000 1.933 217 A HA -0.090 4.231 4.320 0.002 0.000 0.218 217 A C 2.561 180.149 177.584 0.007 0.000 1.175 217 A CA 1.869 53.912 52.037 0.009 0.000 0.628 217 A CB -0.653 18.355 19.000 0.013 0.000 0.814 217 A HN 0.377 nan 8.150 nan 0.000 0.444 218 A N -0.154 122.663 122.820 -0.005 0.000 1.898 218 A HA 0.200 4.521 4.320 0.002 0.000 0.216 218 A C 2.493 180.066 177.584 -0.019 0.000 1.181 218 A CA 1.929 53.950 52.037 -0.026 0.000 0.620 218 A CB -0.975 17.998 19.000 -0.045 0.000 0.819 218 A HN 1.034 nan 8.150 nan 0.000 0.442 219 A N -0.443 122.376 122.820 -0.001 0.000 1.933 219 A HA -0.005 4.316 4.320 0.002 0.000 0.218 219 A C 2.224 179.853 177.584 0.075 0.000 1.175 219 A CA 1.812 53.871 52.037 0.037 0.000 0.628 219 A CB -0.917 18.095 19.000 0.020 0.000 0.814 219 A HN 0.382 nan 8.150 nan 0.000 0.444 220 V N -0.426 119.510 119.914 0.037 0.000 2.261 220 V HA -0.242 3.879 4.120 0.002 0.000 0.246 220 V C 2.563 178.673 176.094 0.025 0.000 1.047 220 V CA 2.038 64.355 62.300 0.029 0.000 1.015 220 V CB -0.929 30.907 31.823 0.021 0.000 0.642 220 V HN 0.366 nan 8.190 nan 0.000 0.446 221 V N -0.716 119.212 119.914 0.023 0.000 2.332 221 V HA -0.313 3.808 4.120 0.002 0.000 0.248 221 V C 2.230 178.328 176.094 0.008 0.000 1.055 221 V CA 2.530 64.842 62.300 0.020 0.000 1.038 221 V CB -0.859 30.973 31.823 0.015 0.000 0.651 221 V HN 0.665 nan 8.190 nan 0.000 0.450 222 Y N 0.812 121.012 120.300 -0.167 0.000 2.053 222 Y HA -0.271 4.280 4.550 0.002 0.000 0.277 222 Y C 2.211 178.104 175.900 -0.012 0.000 1.159 222 Y CA 1.906 59.884 58.100 -0.204 0.000 1.125 222 Y CB -0.540 37.777 38.460 -0.238 0.000 0.969 222 Y HN 0.157 nan 8.280 nan 0.000 0.492 223 L N -0.195 120.908 121.223 -0.199 0.000 2.191 223 L HA -0.163 4.178 4.340 0.002 0.000 0.212 223 L C 2.613 179.391 176.870 -0.154 0.000 1.103 223 L CA 1.004 55.697 54.840 -0.245 0.000 0.769 223 L CB -0.836 41.192 42.059 -0.051 0.000 0.908 223 L HN 0.385 nan 8.230 nan 0.000 0.438 224 A N -0.345 122.430 122.820 -0.075 0.000 2.119 224 A HA -0.016 4.305 4.320 0.002 0.000 0.216 224 A C 1.498 179.070 177.584 -0.020 0.000 1.152 224 A CA 0.628 52.645 52.037 -0.033 0.000 0.708 224 A CB -0.363 18.637 19.000 0.001 0.000 0.805 224 A HN 0.454 nan 8.150 nan 0.000 0.460 225 S N -0.005 115.689 115.700 -0.009 0.000 2.600 225 S HA 0.114 4.585 4.470 0.002 0.000 0.265 225 S C 0.336 174.939 174.600 0.004 0.000 1.325 225 S CA 0.015 58.251 58.200 0.061 0.000 1.002 225 S CB 0.588 63.949 63.200 0.270 0.000 0.921 225 S HN 0.316 nan 8.310 nan 0.000 0.554 226 D N 1.171 121.574 120.400 0.005 0.000 2.182 226 D HA -0.089 4.552 4.640 0.002 0.000 0.201 226 D C 1.629 177.917 176.300 -0.021 0.000 0.986 226 D CA 1.399 55.388 54.000 -0.018 0.000 0.847 226 D CB -0.373 40.410 40.800 -0.028 0.000 0.942 226 D HN 0.741 nan 8.370 nan 0.000 0.467 227 E N 0.262 120.454 120.200 -0.015 0.000 2.265 227 E HA -0.034 4.318 4.350 0.002 0.000 0.196 227 E C 1.282 177.895 176.600 0.021 0.000 0.996 227 E CA 0.799 57.202 56.400 0.006 0.000 0.832 227 E CB -0.076 29.623 29.700 -0.002 0.000 0.756 227 E HN 0.201 nan 8.360 nan 0.000 0.491 228 A N -0.109 122.657 122.820 -0.091 0.000 2.577 228 A HA 0.522 4.843 4.320 0.002 0.000 0.280 228 A C 1.733 179.274 177.584 -0.071 0.000 1.331 228 A CA 0.469 52.383 52.037 -0.206 0.000 0.935 228 A CB -0.150 18.481 19.000 -0.615 0.000 1.082 228 A HN 0.203 nan 8.150 nan 0.000 0.525 229 A N -1.057 121.764 122.820 0.002 0.000 2.015 229 A HA -0.079 4.243 4.320 0.002 0.000 0.219 229 A C 1.647 179.306 177.584 0.125 0.000 1.163 229 A CA 1.189 53.248 52.037 0.038 0.000 0.646 229 A CB -0.494 18.525 19.000 0.032 0.000 0.806 229 A HN 0.598 nan 8.150 nan 0.000 0.448 230 Y N -0.093 120.195 120.300 -0.020 0.000 2.490 230 Y HA 0.254 4.805 4.550 0.001 0.000 0.281 230 Y C 0.181 176.082 175.900 0.002 0.000 1.174 230 Y CA -0.703 57.394 58.100 -0.005 0.000 1.295 230 Y CB 0.102 38.568 38.460 0.009 0.000 1.062 230 Y HN 0.009 nan 8.280 nan 0.000 0.522 231 V N 0.820 120.738 119.914 0.006 0.000 2.333 231 V HA 0.404 4.525 4.120 0.002 0.000 0.274 231 V C 0.099 176.153 176.094 -0.066 0.000 1.028 231 V CA -0.290 61.984 62.300 -0.043 0.000 0.851 231 V CB 1.131 32.963 31.823 0.015 0.000 1.000 231 V HN 0.118 nan 8.190 nan 0.000 0.456 232 T N 2.917 117.413 114.554 -0.096 0.000 2.923 232 T HA 0.608 4.959 4.350 0.002 0.000 0.311 232 T C 0.548 175.200 174.700 -0.080 0.000 1.183 232 T CA 0.616 62.667 62.100 -0.082 0.000 1.020 232 T CB 1.478 70.296 68.868 -0.084 0.000 1.165 232 T HN 1.448 nan 8.240 nan 0.000 0.482 233 G N 2.731 111.489 108.800 -0.069 0.000 2.143 233 G HA2 -0.165 3.797 3.960 0.002 0.000 0.248 233 G HA3 -0.165 3.797 3.960 0.002 0.000 0.248 233 G C -0.058 174.817 174.900 -0.042 0.000 0.991 233 G CA 0.286 45.348 45.100 -0.063 0.000 0.689 233 G HN 0.732 nan 8.290 nan 0.000 0.522 234 Q N -0.215 119.567 119.800 -0.031 0.000 2.240 234 Q HA 0.716 5.057 4.340 0.002 0.000 0.260 234 Q C -0.396 175.596 176.000 -0.012 0.000 1.018 234 Q CA -0.318 55.478 55.803 -0.010 0.000 0.898 234 Q CB 1.357 30.098 28.738 0.006 0.000 1.301 234 Q HN 0.175 nan 8.270 nan 0.000 0.469 235 T N 1.687 116.237 114.554 -0.006 0.000 2.815 235 T HA 0.357 4.708 4.350 0.002 0.000 0.289 235 T C -0.820 173.848 174.700 -0.052 0.000 1.000 235 T CA -0.511 61.553 62.100 -0.059 0.000 0.958 235 T CB 0.612 69.427 68.868 -0.087 0.000 0.944 235 T HN 0.257 nan 8.240 nan 0.000 0.442 236 L N 4.790 125.969 121.223 -0.074 0.000 2.255 236 L HA 0.449 4.790 4.340 0.002 0.000 0.289 236 L C -0.621 176.193 176.870 -0.093 0.000 1.046 236 L CA -0.440 54.386 54.840 -0.023 0.000 0.816 236 L CB -0.102 41.970 42.059 0.021 0.000 1.197 236 L HN 0.631 nan 8.230 nan 0.000 0.427 237 H N 3.517 122.596 119.070 0.015 0.000 2.668 237 H HA 0.485 5.043 4.556 0.002 0.000 0.303 237 H C -0.568 174.768 175.328 0.013 0.000 1.074 237 H CA -0.049 56.009 56.048 0.017 0.000 1.406 237 H CB 1.064 30.836 29.762 0.017 0.000 1.442 237 H HN 0.382 nan 8.280 nan 0.000 0.482 238 V N 4.940 124.915 119.914 0.102 0.000 2.276 238 V HA 0.159 4.280 4.120 0.002 0.000 0.268 238 V C 0.319 176.468 176.094 0.091 0.000 1.032 238 V CA -0.493 61.849 62.300 0.071 0.000 0.810 238 V CB 0.122 31.966 31.823 0.035 0.000 1.060 238 V HN 1.066 nan 8.190 nan 0.000 0.446 239 N N 2.347 121.105 118.700 0.097 0.000 2.039 239 N HA 0.153 4.894 4.740 0.002 0.000 0.228 239 N C 1.065 176.616 175.510 0.069 0.000 1.369 239 N CA 0.140 53.251 53.050 0.102 0.000 0.806 239 N CB 1.351 39.918 38.487 0.133 0.000 1.190 239 N HN 0.731 nan 8.380 nan 0.000 0.506 240 G N 0.818 109.648 108.800 0.051 0.000 2.179 240 G HA2 -0.162 3.799 3.960 0.002 0.000 0.257 240 G HA3 -0.162 3.799 3.960 0.002 0.000 0.257 240 G C 0.945 175.857 174.900 0.021 0.000 1.010 240 G CA 0.515 45.634 45.100 0.032 0.000 0.736 240 G HN 1.360 nan 8.290 nan 0.000 0.513 241 G N -1.322 107.491 108.800 0.020 0.000 2.141 241 G HA2 -0.267 3.694 3.960 0.002 0.000 0.242 241 G HA3 -0.267 3.694 3.960 0.002 0.000 0.242 241 G C 1.063 175.963 174.900 0.000 0.000 0.982 241 G CA 1.275 46.377 45.100 0.004 0.000 0.662 241 G HN 1.269 nan 8.290 nan 0.000 0.527 242 M N 0.043 119.651 119.600 0.014 0.000 2.108 242 M HA 0.275 4.756 4.480 0.002 0.000 0.261 242 M C 1.275 177.573 176.300 -0.004 0.000 1.066 242 M CA 2.333 57.641 55.300 0.013 0.000 1.107 242 M CB -0.061 32.560 32.600 0.034 0.000 1.356 242 M HN 0.995 nan 8.290 nan 0.000 0.406 243 A N 0.400 123.206 122.820 -0.025 0.000 2.422 243 A HA 0.649 4.970 4.320 0.002 0.000 0.302 243 A C -1.051 176.447 177.584 -0.143 0.000 1.041 243 A CA -0.732 51.258 52.037 -0.077 0.000 0.708 243 A CB 1.128 20.076 19.000 -0.086 0.000 1.257 243 A HN 0.377 nan 8.150 nan 0.000 0.414 244 M N 3.283 122.809 119.600 -0.123 0.000 2.023 244 M HA 0.406 4.887 4.480 0.002 0.000 0.325 244 M C -1.150 175.069 176.300 -0.134 0.000 0.963 244 M CA -0.109 55.119 55.300 -0.121 0.000 0.928 244 M CB 0.780 33.343 32.600 -0.063 0.000 1.429 244 M HN 0.632 nan 8.290 nan 0.000 0.404 245 I N 0.000 120.452 120.570 -0.196 0.000 2.984 245 I HA 0.000 4.171 4.170 0.002 0.000 0.288 245 I CA 0.000 61.221 61.300 -0.132 0.000 1.566 245 I CB 0.000 37.896 38.000 -0.174 0.000 1.214 245 I HN 0.000 nan 8.210 nan 0.000 0.494