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 2eck_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIILLGAPG AGKGTQAQFI MEKYGIPQIS TGDMLRAAVK SGSELGKQAK DATA SEQUENCE DIMDAGKLVT DELVIALVKE RIAQEDCRNG FLLDGFPRTI PQADAMKEAG DATA SEQUENCE INVDYVLEFD VPDELIVDRI VGRRVHAPSG RVYHVKFNPP KVEGKDDVTG DATA SEQUENCE EELTTRKDDQ EETVRKRLVE YHQMTAPLIG YYSKEAEAGN TKYAKVDGTK DATA SEQUENCE PVAEVRADLE KILG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.076 0.000 1.302 2 R N 4.336 124.885 120.500 0.081 0.000 2.532 2 R HA 0.808 nan 4.340 nan 0.000 0.295 2 R C -1.123 175.267 176.300 0.150 0.000 0.968 2 R CA -1.257 54.990 56.100 0.246 0.000 0.916 2 R CB 2.332 32.851 30.300 0.365 0.000 1.124 2 R HN 0.466 9.134 8.270 0.079 -0.350 0.463 3 I N 1.630 122.264 120.570 0.107 0.000 2.802 3 I HA 0.559 nan 4.170 nan 0.000 0.298 3 I C -1.913 174.160 176.117 -0.073 0.000 1.176 3 I CA -0.670 60.626 61.300 -0.006 0.000 1.025 3 I CB 4.938 42.880 38.000 -0.096 0.000 1.243 3 I HN 0.282 8.594 8.210 0.171 0.000 0.424 4 I N 2.905 123.414 120.570 -0.102 0.000 2.465 4 I HA 0.629 nan 4.170 nan 0.000 0.291 4 I C -1.497 174.539 176.117 -0.136 0.000 1.014 4 I CA -1.319 59.883 61.300 -0.163 0.000 1.093 4 I CB 2.773 40.604 38.000 -0.282 0.000 1.267 4 I HN 0.092 8.258 8.210 -0.074 0.000 0.431 5 L N 5.829 126.969 121.223 -0.138 0.000 2.309 5 L HA 0.770 nan 4.340 nan 0.000 0.282 5 L C -1.666 175.122 176.870 -0.137 0.000 1.036 5 L CA -0.908 53.836 54.840 -0.160 0.000 0.806 5 L CB 1.118 43.000 42.059 -0.295 0.000 1.220 5 L HN 0.252 8.396 8.230 -0.143 0.000 0.429 6 L N 4.499 125.682 121.223 -0.066 0.000 2.446 6 L HA 0.443 nan 4.340 nan 0.000 0.268 6 L C -2.263 174.661 176.870 0.091 0.000 0.975 6 L CA -0.905 53.948 54.840 0.022 0.000 0.848 6 L CB 2.976 45.067 42.059 0.055 0.000 1.225 6 L HN 0.235 8.462 8.230 -0.005 0.000 0.410 7 G N 2.262 111.103 108.800 0.069 0.000 2.547 7 G HA2 0.251 nan 3.960 nan 0.000 0.291 7 G HA3 0.251 nan 3.960 nan 0.000 0.291 7 G C -2.182 172.573 174.900 -0.242 0.000 1.471 7 G CA -0.102 45.011 45.100 0.022 0.000 0.798 7 G HN -0.364 7.964 8.290 0.063 0.000 0.504 8 A N -0.360 122.083 122.820 -0.629 0.000 2.455 8 A HA 0.152 nan 4.320 nan 0.000 0.244 8 A C -1.956 175.336 177.584 -0.488 0.000 1.099 8 A CA -1.498 49.858 52.037 -1.135 0.000 0.786 8 A CB -0.634 17.858 19.000 -0.846 0.000 1.051 8 A HN 0.458 8.375 8.150 -0.390 0.000 0.508 9 P HA -0.056 nan 4.420 nan 0.000 0.271 9 P C -0.120 177.108 177.300 -0.119 0.000 1.220 9 P CA 1.143 64.140 63.100 -0.172 0.000 0.768 9 P CB 0.073 31.704 31.700 -0.115 0.000 0.848 10 G N 2.965 111.723 108.800 -0.069 0.000 2.179 10 G HA2 -0.327 nan 3.960 nan 0.000 0.260 10 G HA3 -0.327 nan 3.960 nan 0.000 0.260 10 G C 0.380 175.270 174.900 -0.017 0.000 0.977 10 G CA 0.585 45.675 45.100 -0.017 0.000 0.641 10 G HN 0.293 8.540 8.290 -0.072 0.000 0.533 11 A N 0.752 123.540 122.820 -0.053 0.000 2.239 11 A HA -0.026 nan 4.320 nan 0.000 0.209 11 A C 0.372 178.003 177.584 0.078 0.000 1.171 11 A CA 0.593 52.632 52.037 0.003 0.000 0.768 11 A CB -0.290 18.705 19.000 -0.009 0.000 0.790 11 A HN -0.424 7.606 8.150 -0.101 0.060 0.478 12 G N -1.710 107.102 108.800 0.019 0.000 2.204 12 G HA2 -0.289 nan 3.960 nan 0.000 0.244 12 G HA3 -0.289 nan 3.960 nan 0.000 0.244 12 G C 0.765 175.621 174.900 -0.073 0.000 1.062 12 G CA 0.380 45.512 45.100 0.053 0.000 0.798 12 G HN -0.042 8.148 8.290 -0.013 0.092 0.496 13 K N 0.228 120.454 120.400 -0.291 0.000 2.021 13 K HA -0.211 nan 4.320 nan 0.000 0.205 13 K C 1.836 178.286 176.600 -0.249 0.000 1.047 13 K CA 2.547 58.495 56.287 -0.564 0.000 0.943 13 K CB -0.238 31.955 32.500 -0.512 0.000 0.725 13 K HN 0.160 8.286 8.250 -0.206 0.000 0.439 14 G N -1.317 107.405 108.800 -0.129 0.000 2.459 14 G HA2 -0.305 nan 3.960 nan 0.000 0.217 14 G HA3 -0.305 nan 3.960 nan 0.000 0.217 14 G C 1.181 176.093 174.900 0.020 0.000 1.183 14 G CA 2.100 47.170 45.100 -0.049 0.000 0.776 14 G HN 0.447 8.659 8.290 -0.129 0.000 0.552 15 T N 3.909 118.497 114.554 0.056 0.000 2.699 15 T HA -0.368 nan 4.350 nan 0.000 0.268 15 T C 2.434 177.226 174.700 0.154 0.000 1.036 15 T CA 4.358 66.530 62.100 0.119 0.000 1.147 15 T CB -0.712 68.236 68.868 0.133 0.000 0.862 15 T HN -0.072 8.190 8.240 0.036 0.000 0.446 16 Q N -0.823 119.073 119.800 0.160 0.000 2.311 16 Q HA -0.088 nan 4.340 nan 0.000 0.203 16 Q C 1.933 178.067 176.000 0.224 0.000 0.954 16 Q CA 1.708 57.670 55.803 0.264 0.000 0.885 16 Q CB -0.787 28.193 28.738 0.404 0.000 0.963 16 Q HN -0.578 7.763 8.270 0.112 -0.004 0.471 17 A N 0.635 123.509 122.820 0.090 0.000 1.877 17 A HA -0.388 nan 4.320 nan 0.000 0.216 17 A C 2.186 179.813 177.584 0.071 0.000 1.186 17 A CA 3.167 55.228 52.037 0.039 0.000 0.620 17 A CB -0.969 18.021 19.000 -0.017 0.000 0.822 17 A HN 0.125 8.130 8.150 0.045 0.172 0.443 18 Q N -1.232 118.631 119.800 0.105 0.000 2.014 18 Q HA -0.434 nan 4.340 nan 0.000 0.207 18 Q C 2.067 178.154 176.000 0.146 0.000 0.993 18 Q CA 2.920 58.793 55.803 0.117 0.000 0.850 18 Q CB -0.179 28.645 28.738 0.144 0.000 0.916 18 Q HN -0.440 7.893 8.270 0.105 0.000 0.417 19 F N 0.400 120.405 119.950 0.091 0.000 2.043 19 F HA -0.422 nan 4.527 nan 0.000 0.297 19 F C 1.471 177.369 175.800 0.163 0.000 1.121 19 F CA 2.806 60.871 58.000 0.110 0.000 1.199 19 F CB -0.154 38.913 39.000 0.112 0.000 0.968 19 F HN -0.948 7.563 8.300 0.351 0.000 0.478 20 I N -1.850 118.448 120.570 -0.455 0.000 2.264 20 I HA -0.691 nan 4.170 nan 0.000 0.248 20 I C 1.866 177.930 176.117 -0.089 0.000 1.111 20 I CA 3.597 64.640 61.300 -0.429 0.000 1.382 20 I CB -0.428 37.411 38.000 -0.268 0.000 1.060 20 I HN -0.682 7.530 8.210 0.004 0.000 0.418 21 M N 0.504 120.064 119.600 -0.066 0.000 2.059 21 M HA -0.498 nan 4.480 nan 0.000 0.259 21 M C 1.778 178.066 176.300 -0.020 0.000 1.072 21 M CA 4.306 59.597 55.300 -0.014 0.000 1.117 21 M CB 0.063 32.666 32.600 0.005 0.000 1.320 21 M HN -0.424 7.736 8.290 -0.053 0.098 0.408 22 E N -2.140 118.041 120.200 -0.031 0.000 2.204 22 E HA -0.283 nan 4.350 nan 0.000 0.194 22 E C 1.887 178.426 176.600 -0.101 0.000 0.989 22 E CA 2.456 58.837 56.400 -0.033 0.000 0.824 22 E CB -0.380 29.329 29.700 0.016 0.000 0.756 22 E HN -0.215 8.135 8.360 -0.017 0.000 0.477 23 K N -2.617 117.655 120.400 -0.214 0.000 2.323 23 K HA -0.032 nan 4.320 nan 0.000 0.197 23 K C 0.759 176.998 176.600 -0.601 0.000 1.043 23 K CA 1.224 57.265 56.287 -0.410 0.000 0.997 23 K CB 1.179 33.303 32.500 -0.626 0.000 0.807 23 K HN -0.317 7.664 8.250 -0.231 0.131 0.497 24 Y N -3.963 116.214 120.300 -0.205 0.000 2.426 24 Y HA 0.087 nan 4.550 nan 0.000 0.249 24 Y C 0.788 176.629 175.900 -0.098 0.000 1.103 24 Y CA -0.005 58.007 58.100 -0.147 0.000 1.256 24 Y CB 1.426 39.782 38.460 -0.172 0.000 1.208 24 Y HN -0.228 8.058 8.280 0.010 0.000 0.519 25 G N 0.025 108.840 108.800 0.026 0.000 2.527 25 G HA2 -0.393 nan 3.960 nan 0.000 0.218 25 G HA3 -0.393 nan 3.960 nan 0.000 0.218 25 G C -0.347 174.567 174.900 0.024 0.000 1.177 25 G CA 0.262 45.369 45.100 0.012 0.000 0.695 25 G HN 0.056 8.257 8.290 0.007 0.094 0.517 26 I N 0.751 121.345 120.570 0.040 0.000 3.089 26 I HA -0.084 nan 4.170 nan 0.000 0.321 26 I C -1.851 174.292 176.117 0.042 0.000 1.222 26 I CA -0.659 60.667 61.300 0.042 0.000 1.452 26 I CB -0.350 37.678 38.000 0.047 0.000 1.321 26 I HN -0.718 7.453 8.210 0.058 0.075 0.539 27 P HA -0.049 nan 4.420 nan 0.000 0.272 27 P C -1.689 175.633 177.300 0.036 0.000 1.223 27 P CA -0.550 62.576 63.100 0.043 0.000 0.784 27 P CB 0.962 32.691 31.700 0.049 0.000 0.923 28 Q N 0.546 120.350 119.800 0.007 0.000 2.360 28 Q HA 0.321 nan 4.340 nan 0.000 0.254 28 Q C -0.484 175.492 176.000 -0.040 0.000 0.975 28 Q CA -1.035 54.755 55.803 -0.021 0.000 0.912 28 Q CB 0.693 29.420 28.738 -0.018 0.000 1.212 28 Q HN 0.190 8.465 8.270 0.008 0.000 0.452 29 I N 9.358 129.881 120.570 -0.079 0.000 2.310 29 I HA 0.132 nan 4.170 nan 0.000 0.287 29 I C -1.773 174.275 176.117 -0.115 0.000 1.073 29 I CA -0.668 60.566 61.300 -0.110 0.000 1.216 29 I CB 0.090 37.987 38.000 -0.172 0.000 1.415 29 I HN 0.987 9.031 8.210 -0.097 0.108 0.480 30 S N 6.885 122.534 115.700 -0.085 0.000 2.461 30 S HA 0.406 nan 4.470 nan 0.000 0.322 30 S C 1.145 175.705 174.600 -0.066 0.000 1.063 30 S CA -2.596 55.562 58.200 -0.070 0.000 1.120 30 S CB 1.062 64.228 63.200 -0.057 0.000 0.968 30 S HN 0.164 8.429 8.310 -0.074 0.000 0.467 31 T N 4.873 119.393 114.554 -0.058 0.000 2.665 31 T HA -0.251 nan 4.350 nan 0.000 0.268 31 T C 1.763 176.442 174.700 -0.034 0.000 1.035 31 T CA 3.816 65.886 62.100 -0.050 0.000 1.151 31 T CB -0.410 68.458 68.868 -0.001 0.000 0.862 31 T HN 0.348 8.561 8.240 -0.045 0.000 0.438 32 G N 0.974 109.760 108.800 -0.023 0.000 2.422 32 G HA2 -0.316 nan 3.960 nan 0.000 0.218 32 G HA3 -0.316 nan 3.960 nan 0.000 0.218 32 G C 0.870 175.750 174.900 -0.034 0.000 1.146 32 G CA 2.071 47.157 45.100 -0.023 0.000 0.769 32 G HN 0.412 8.691 8.290 -0.019 0.000 0.547 33 D N 2.805 123.180 120.400 -0.043 0.000 2.084 33 D HA -0.174 nan 4.640 nan 0.000 0.196 33 D C 2.267 178.537 176.300 -0.049 0.000 0.985 33 D CA 3.141 57.112 54.000 -0.049 0.000 0.826 33 D CB -0.280 40.489 40.800 -0.052 0.000 0.978 33 D HN -0.776 7.451 8.370 -0.044 0.117 0.456 34 M N -0.469 119.101 119.600 -0.051 0.000 2.108 34 M HA -0.449 nan 4.480 nan 0.000 0.261 34 M C 2.522 178.797 176.300 -0.042 0.000 1.066 34 M CA 4.275 59.545 55.300 -0.050 0.000 1.107 34 M CB -0.145 32.419 32.600 -0.060 0.000 1.356 34 M HN -0.155 8.103 8.290 -0.054 0.000 0.406 35 L N -1.641 119.560 121.223 -0.037 0.000 2.017 35 L HA -0.449 nan 4.340 nan 0.000 0.208 35 L C 2.220 179.073 176.870 -0.029 0.000 1.073 35 L CA 3.199 58.022 54.840 -0.028 0.000 0.745 35 L CB -0.838 41.209 42.059 -0.019 0.000 0.894 35 L HN 0.434 8.558 8.230 -0.037 0.083 0.432 36 R N -1.812 118.668 120.500 -0.033 0.000 2.092 36 R HA -0.368 nan 4.340 nan 0.000 0.231 36 R C 2.407 178.683 176.300 -0.040 0.000 1.119 36 R CA 3.364 59.442 56.100 -0.036 0.000 0.970 36 R CB -0.270 30.005 30.300 -0.042 0.000 0.864 36 R HN -0.058 8.120 8.270 -0.035 0.071 0.440 37 A N -0.805 121.989 122.820 -0.044 0.000 1.835 37 A HA -0.236 nan 4.320 nan 0.000 0.215 37 A C 1.790 179.352 177.584 -0.036 0.000 1.199 37 A CA 2.965 54.975 52.037 -0.045 0.000 0.615 37 A CB -0.902 18.070 19.000 -0.046 0.000 0.838 37 A HN 0.163 8.285 8.150 -0.045 0.000 0.444 38 A N -1.932 120.869 122.820 -0.033 0.000 1.892 38 A HA -0.360 nan 4.320 nan 0.000 0.218 38 A C 2.393 179.963 177.584 -0.024 0.000 1.188 38 A CA 3.232 55.253 52.037 -0.027 0.000 0.631 38 A CB -0.661 18.323 19.000 -0.026 0.000 0.822 38 A HN -0.132 7.997 8.150 -0.035 0.000 0.447 39 V N -2.459 117.440 119.914 -0.023 0.000 2.568 39 V HA -0.348 nan 4.120 nan 0.000 0.253 39 V C 0.832 176.914 176.094 -0.021 0.000 1.072 39 V CA 3.474 65.762 62.300 -0.020 0.000 1.084 39 V CB -0.958 30.853 31.823 -0.019 0.000 0.676 39 V HN 0.122 8.191 8.190 -0.026 0.105 0.469 40 K N -2.508 117.877 120.400 -0.025 0.000 2.099 40 K HA -0.068 nan 4.320 nan 0.000 0.203 40 K C 1.613 178.198 176.600 -0.024 0.000 1.047 40 K CA 1.689 57.960 56.287 -0.026 0.000 0.963 40 K CB 0.999 33.479 32.500 -0.034 0.000 0.759 40 K HN -0.430 7.657 8.250 -0.029 0.145 0.451 41 S N -2.601 113.084 115.700 -0.025 0.000 2.660 41 S HA -0.010 nan 4.470 nan 0.000 0.223 41 S C 1.262 175.852 174.600 -0.018 0.000 0.963 41 S CA 0.524 58.711 58.200 -0.022 0.000 0.932 41 S CB 0.611 63.797 63.200 -0.023 0.000 0.775 41 S HN 0.107 8.292 8.310 -0.027 0.108 0.531 42 G N 1.944 110.733 108.800 -0.017 0.000 2.296 42 G HA2 -0.491 nan 3.960 nan 0.000 0.282 42 G HA3 -0.491 nan 3.960 nan 0.000 0.282 42 G C -0.427 174.465 174.900 -0.014 0.000 1.014 42 G CA 0.393 45.484 45.100 -0.014 0.000 0.812 42 G HN -0.293 7.875 8.290 -0.019 0.110 0.508 43 S N -0.589 115.101 115.700 -0.016 0.000 2.560 43 S HA -0.301 nan 4.470 nan 0.000 0.276 43 S C -0.023 174.570 174.600 -0.013 0.000 1.350 43 S CA 0.232 58.422 58.200 -0.015 0.000 1.024 43 S CB 0.819 64.008 63.200 -0.018 0.000 0.864 43 S HN -0.599 7.670 8.310 -0.018 0.030 0.536 44 E N 1.702 121.895 120.200 -0.012 0.000 2.107 44 E HA -0.136 nan 4.350 nan 0.000 0.191 44 E C 0.464 177.058 176.600 -0.010 0.000 0.982 44 E CA 2.180 58.574 56.400 -0.009 0.000 0.809 44 E CB 0.165 29.861 29.700 -0.008 0.000 0.756 44 E HN 0.400 8.753 8.360 -0.012 0.000 0.459 45 L N -1.163 120.053 121.223 -0.012 0.000 2.389 45 L HA 0.023 nan 4.340 nan 0.000 0.265 45 L C -0.634 176.226 176.870 -0.016 0.000 1.167 45 L CA -0.477 54.355 54.840 -0.013 0.000 1.045 45 L CB -1.009 41.041 42.059 -0.016 0.000 1.351 45 L HN -0.479 7.742 8.230 -0.014 0.000 0.419 46 G N 3.566 112.358 108.800 -0.013 0.000 3.505 46 G HA2 -0.118 nan 3.960 nan 0.000 0.210 46 G HA3 -0.118 nan 3.960 nan 0.000 0.210 46 G C 0.367 175.259 174.900 -0.013 0.000 1.047 46 G CA 0.646 45.737 45.100 -0.015 0.000 0.884 46 G HN -0.242 8.217 8.290 -0.010 -0.175 0.434 47 K N 2.114 122.507 120.400 -0.012 0.000 2.293 47 K HA -0.406 nan 4.320 nan 0.000 0.204 47 K C 2.156 178.751 176.600 -0.008 0.000 1.045 47 K CA 2.799 59.079 56.287 -0.011 0.000 0.933 47 K CB -0.623 31.871 32.500 -0.010 0.000 0.736 47 K HN -0.595 7.648 8.250 -0.013 0.000 0.463 48 Q N -0.594 119.203 119.800 -0.006 0.000 2.167 48 Q HA -0.254 nan 4.340 nan 0.000 0.202 48 Q C 2.000 177.998 176.000 -0.003 0.000 0.970 48 Q CA 2.559 58.360 55.803 -0.004 0.000 0.855 48 Q CB -0.900 27.837 28.738 -0.002 0.000 0.911 48 Q HN -0.071 8.140 8.270 -0.007 0.055 0.438 49 A N -1.089 121.729 122.820 -0.004 0.000 1.986 49 A HA -0.329 nan 4.320 nan 0.000 0.220 49 A C 0.926 178.508 177.584 -0.003 0.000 1.171 49 A CA 2.390 54.425 52.037 -0.003 0.000 0.640 49 A CB -0.734 18.263 19.000 -0.005 0.000 0.811 49 A HN -0.019 7.991 8.150 -0.005 0.137 0.451 50 K N -1.222 119.175 120.400 -0.006 0.000 2.031 50 K HA -0.497 nan 4.320 nan 0.000 0.228 50 K C 1.716 178.313 176.600 -0.004 0.000 1.050 50 K CA 3.805 60.088 56.287 -0.006 0.000 0.980 50 K CB -0.438 32.057 32.500 -0.007 0.000 0.738 50 K HN -0.641 7.574 8.250 -0.007 0.031 0.451 51 D N -2.064 118.335 120.400 -0.002 0.000 2.144 51 D HA -0.235 nan 4.640 nan 0.000 0.199 51 D C 2.541 178.842 176.300 0.002 0.000 0.984 51 D CA 2.824 56.824 54.000 -0.000 0.000 0.834 51 D CB -0.361 40.439 40.800 0.000 0.000 0.955 51 D HN 0.003 8.372 8.370 -0.002 0.000 0.465 52 I N -0.310 120.262 120.570 0.003 0.000 2.127 52 I HA -0.586 nan 4.170 nan 0.000 0.241 52 I C 1.760 177.880 176.117 0.005 0.000 1.075 52 I CA 2.838 64.141 61.300 0.005 0.000 1.334 52 I CB -0.183 37.820 38.000 0.006 0.000 1.040 52 I HN -0.795 7.416 8.210 0.002 0.000 0.405 53 M N -1.415 118.187 119.600 0.003 0.000 2.082 53 M HA -0.464 nan 4.480 nan 0.000 0.258 53 M C 2.860 179.161 176.300 0.001 0.000 1.069 53 M CA 3.898 59.199 55.300 0.002 0.000 1.102 53 M CB -0.190 32.408 32.600 -0.003 0.000 1.336 53 M HN -0.593 7.698 8.290 0.002 0.000 0.404 54 D N -2.118 118.282 120.400 -0.000 0.000 2.371 54 D HA -0.114 nan 4.640 nan 0.000 0.221 54 D C 0.117 176.419 176.300 0.003 0.000 0.986 54 D CA 2.240 56.240 54.000 -0.000 0.000 0.899 54 D CB -0.940 39.858 40.800 -0.002 0.000 0.902 54 D HN -0.349 8.021 8.370 -0.001 0.000 0.530 55 A N -4.929 117.895 122.820 0.005 0.000 2.115 55 A HA 0.261 nan 4.320 nan 0.000 0.211 55 A C 0.234 177.825 177.584 0.012 0.000 1.169 55 A CA 0.244 52.286 52.037 0.008 0.000 0.787 55 A CB 0.939 19.944 19.000 0.008 0.000 0.858 55 A HN -0.455 7.492 8.150 0.005 0.206 0.474 56 G N -2.804 106.003 108.800 0.012 0.000 2.195 56 G HA2 -0.364 nan 3.960 nan 0.000 0.224 56 G HA3 -0.364 nan 3.960 nan 0.000 0.224 56 G C -0.178 174.734 174.900 0.019 0.000 0.990 56 G CA -0.036 45.074 45.100 0.016 0.000 0.639 56 G HN -0.489 7.682 8.290 0.009 0.124 0.514 57 K N -0.355 120.055 120.400 0.016 0.000 2.202 57 K HA 0.038 nan 4.320 nan 0.000 0.264 57 K C -0.026 176.583 176.600 0.016 0.000 1.010 57 K CA -0.572 55.725 56.287 0.017 0.000 0.940 57 K CB 0.901 33.409 32.500 0.014 0.000 0.983 57 K HN -0.602 7.578 8.250 0.014 0.078 0.475 58 L N 1.922 123.155 121.223 0.017 0.000 2.439 58 L HA -0.071 nan 4.340 nan 0.000 0.269 58 L C 0.044 176.923 176.870 0.016 0.000 1.179 58 L CA 0.113 54.963 54.840 0.017 0.000 0.828 58 L CB 0.501 42.568 42.059 0.014 0.000 1.106 58 L HN -0.146 8.265 8.230 0.017 -0.171 0.467 59 V N -0.079 119.847 119.914 0.019 0.000 2.834 59 V HA 0.052 nan 4.120 nan 0.000 0.301 59 V C 0.361 176.468 176.094 0.022 0.000 1.066 59 V CA -0.169 62.142 62.300 0.018 0.000 1.052 59 V CB 0.929 32.763 31.823 0.018 0.000 1.021 59 V HN -0.117 8.087 8.190 0.022 0.000 0.480 60 T N 3.499 118.064 114.554 0.019 0.000 2.871 60 T HA -0.054 nan 4.350 nan 0.000 0.296 60 T C 1.156 175.874 174.700 0.031 0.000 0.998 60 T CA -0.367 61.745 62.100 0.020 0.000 1.162 60 T CB 0.365 69.243 68.868 0.016 0.000 0.947 60 T HN 0.051 8.300 8.240 0.015 0.000 0.536 61 D N 6.950 127.369 120.400 0.031 0.000 2.157 61 D HA -0.438 nan 4.640 nan 0.000 0.191 61 D C 1.951 178.288 176.300 0.060 0.000 1.004 61 D CA 4.210 58.239 54.000 0.049 0.000 0.854 61 D CB -0.387 40.433 40.800 0.033 0.000 0.936 61 D HN 0.555 8.938 8.370 0.022 0.000 0.446 62 E N -0.611 119.614 120.200 0.041 0.000 2.097 62 E HA -0.311 nan 4.350 nan 0.000 0.196 62 E C 2.100 178.720 176.600 0.034 0.000 1.000 62 E CA 2.442 58.865 56.400 0.038 0.000 0.804 62 E CB -0.825 28.890 29.700 0.026 0.000 0.740 62 E HN 0.169 8.541 8.360 0.032 0.007 0.454 63 L N -0.632 120.607 121.223 0.027 0.000 2.017 63 L HA -0.276 nan 4.340 nan 0.000 0.208 63 L C 1.935 178.813 176.870 0.014 0.000 1.073 63 L CA 2.854 57.703 54.840 0.016 0.000 0.745 63 L CB -0.207 41.859 42.059 0.012 0.000 0.894 63 L HN -0.822 7.425 8.230 0.027 0.000 0.432 64 V N 0.113 120.048 119.914 0.036 0.000 2.358 64 V HA -0.465 nan 4.120 nan 0.000 0.246 64 V C 1.996 178.095 176.094 0.008 0.000 1.047 64 V CA 4.880 67.202 62.300 0.035 0.000 1.035 64 V CB -0.553 31.332 31.823 0.104 0.000 0.658 64 V HN -0.785 7.435 8.190 0.050 0.000 0.452 65 I N -1.454 119.172 120.570 0.092 0.000 2.335 65 I HA -0.594 nan 4.170 nan 0.000 0.251 65 I C 1.547 177.656 176.117 -0.013 0.000 1.129 65 I CA 4.262 65.616 61.300 0.090 0.000 1.402 65 I CB -0.919 37.170 38.000 0.149 0.000 1.069 65 I HN 0.062 8.341 8.210 0.114 0.000 0.424 66 A N 0.205 123.020 122.820 -0.007 0.000 1.835 66 A HA -0.310 nan 4.320 nan 0.000 0.215 66 A C 1.843 179.396 177.584 -0.053 0.000 1.199 66 A CA 3.159 55.185 52.037 -0.019 0.000 0.615 66 A CB -0.961 18.034 19.000 -0.008 0.000 0.838 66 A HN -0.628 7.508 8.150 0.012 0.021 0.444 67 L N -1.835 119.348 121.223 -0.067 0.000 2.021 67 L HA -0.531 nan 4.340 nan 0.000 0.215 67 L C 2.395 179.182 176.870 -0.138 0.000 1.074 67 L CA 3.229 58.015 54.840 -0.089 0.000 0.760 67 L CB -0.181 41.823 42.059 -0.091 0.000 0.889 67 L HN -0.587 7.613 8.230 -0.051 0.000 0.433 68 V N -1.447 118.323 119.914 -0.239 0.000 2.343 68 V HA -0.548 nan 4.120 nan 0.000 0.247 68 V C 2.023 178.008 176.094 -0.182 0.000 1.051 68 V CA 4.766 66.859 62.300 -0.344 0.000 1.036 68 V CB -0.938 30.418 31.823 -0.779 0.000 0.654 68 V HN 0.099 8.136 8.190 -0.255 0.000 0.451 69 K N -1.436 118.893 120.400 -0.119 0.000 2.209 69 K HA -0.354 nan 4.320 nan 0.000 0.204 69 K C 2.785 179.370 176.600 -0.025 0.000 1.048 69 K CA 3.512 59.777 56.287 -0.038 0.000 0.940 69 K CB -0.343 32.151 32.500 -0.010 0.000 0.729 69 K HN -0.050 8.047 8.250 -0.130 0.075 0.451 70 E N -1.869 118.307 120.200 -0.041 0.000 2.158 70 E HA -0.167 nan 4.350 nan 0.000 0.191 70 E C 2.440 179.025 176.600 -0.025 0.000 0.982 70 E CA 2.047 58.430 56.400 -0.028 0.000 0.823 70 E CB -0.117 29.564 29.700 -0.031 0.000 0.766 70 E HN -0.197 7.981 8.360 -0.061 0.145 0.468 71 R N -0.234 120.242 120.500 -0.039 0.000 2.100 71 R HA -0.058 nan 4.340 nan 0.000 0.220 71 R C 2.909 179.219 176.300 0.017 0.000 1.091 71 R CA 1.468 57.553 56.100 -0.024 0.000 0.986 71 R CB -0.292 29.977 30.300 -0.052 0.000 0.888 71 R HN -0.183 7.948 8.270 -0.064 0.100 0.444 72 I N -1.044 119.551 120.570 0.042 0.000 2.454 72 I HA -0.436 nan 4.170 nan 0.000 0.254 72 I C 0.086 176.232 176.117 0.048 0.000 1.156 72 I CA 3.097 64.471 61.300 0.124 0.000 1.433 72 I CB -0.350 37.761 38.000 0.185 0.000 1.082 72 I HN 0.094 8.307 8.210 0.005 0.000 0.432 73 A N -1.838 120.995 122.820 0.021 0.000 1.892 73 A HA -0.221 nan 4.320 nan 0.000 0.218 73 A C 0.694 178.277 177.584 -0.001 0.000 1.188 73 A CA 1.522 53.562 52.037 0.005 0.000 0.631 73 A CB -0.191 18.808 19.000 -0.000 0.000 0.822 73 A HN -0.463 7.572 8.150 0.016 0.124 0.447 74 Q N -2.131 117.670 119.800 0.002 0.000 2.379 74 Q HA -0.230 nan 4.340 nan 0.000 0.320 74 Q C 0.807 176.803 176.000 -0.006 0.000 1.153 74 Q CA 0.602 56.405 55.803 -0.001 0.000 0.993 74 Q CB 0.394 29.134 28.738 0.004 0.000 1.265 74 Q HN -0.438 7.748 8.270 0.005 0.087 0.423 75 E N 3.385 123.579 120.200 -0.009 0.000 2.427 75 E HA -0.236 nan 4.350 nan 0.000 0.196 75 E C 0.898 177.488 176.600 -0.016 0.000 1.028 75 E CA 2.441 58.831 56.400 -0.016 0.000 0.864 75 E CB -0.152 29.540 29.700 -0.014 0.000 0.813 75 E HN 0.571 8.927 8.360 -0.007 0.000 0.514 76 D N -2.461 117.935 120.400 -0.007 0.000 2.219 76 D HA -0.129 nan 4.640 nan 0.000 0.205 76 D C 0.933 177.230 176.300 -0.006 0.000 0.970 76 D CA 1.996 55.994 54.000 -0.003 0.000 0.851 76 D CB -0.677 40.127 40.800 0.006 0.000 0.943 76 D HN 0.268 8.593 8.370 -0.003 0.043 0.488 77 C N -1.160 118.136 119.300 -0.007 0.000 2.454 77 C HA 0.249 nan 4.460 nan 0.000 0.321 77 C C 0.876 175.787 174.990 -0.131 0.000 1.299 77 C CA -0.909 58.091 59.018 -0.030 0.000 1.683 77 C CB -2.098 25.669 27.740 0.045 0.000 1.772 77 C HN -0.550 7.653 8.230 -0.002 0.026 0.596 78 R N 0.339 120.784 120.500 -0.092 0.000 2.276 78 R HA -0.013 nan 4.340 nan 0.000 0.196 78 R C 0.837 177.070 176.300 -0.111 0.000 0.961 78 R CA 1.937 57.973 56.100 -0.107 0.000 1.024 78 R CB -0.393 29.868 30.300 -0.065 0.000 0.940 78 R HN -0.645 7.497 8.270 -0.057 0.093 0.480 79 N N -2.077 116.566 118.700 -0.095 0.000 2.205 79 N HA 0.132 nan 4.740 nan 0.000 0.201 79 N C -1.043 174.415 175.510 -0.087 0.000 1.128 79 N CA -0.338 52.668 53.050 -0.074 0.000 0.867 79 N CB 1.033 39.497 38.487 -0.038 0.000 0.996 79 N HN -0.450 7.830 8.380 -0.083 0.050 0.503 80 G N -1.925 106.786 108.800 -0.149 0.000 2.326 80 G HA2 -0.126 nan 3.960 nan 0.000 0.413 80 G HA3 -0.126 nan 3.960 nan 0.000 0.413 80 G C -2.559 172.342 174.900 0.002 0.000 1.444 80 G CA -0.441 44.577 45.100 -0.137 0.000 1.002 80 G HN -1.062 7.055 8.290 -0.192 0.057 0.649 81 F N -4.246 115.685 119.950 -0.031 0.000 2.745 81 F HA 0.836 nan 4.527 nan 0.000 0.316 81 F C -2.791 172.980 175.800 -0.047 0.000 1.155 81 F CA -3.337 54.641 58.000 -0.036 0.000 0.937 81 F CB 1.796 40.778 39.000 -0.031 0.000 1.361 81 F HN -0.499 8.068 8.300 0.444 0.000 0.472 82 L N -0.425 120.825 121.223 0.044 0.000 2.377 82 L HA 0.560 nan 4.340 nan 0.000 0.270 82 L C -2.132 174.604 176.870 -0.223 0.000 0.991 82 L CA -0.840 53.942 54.840 -0.097 0.000 0.851 82 L CB 2.687 44.711 42.059 -0.060 0.000 1.218 82 L HN 0.101 8.362 8.230 0.052 0.000 0.420 83 L N 7.915 128.946 121.223 -0.319 0.000 2.342 83 L HA 0.167 nan 4.340 nan 0.000 0.285 83 L C -1.915 174.871 176.870 -0.140 0.000 1.095 83 L CA 0.131 54.815 54.840 -0.261 0.000 0.843 83 L CB -0.012 41.905 42.059 -0.238 0.000 1.201 83 L HN 0.878 8.914 8.230 -0.323 0.000 0.445 84 D N 3.877 124.210 120.400 -0.112 0.000 2.479 84 D HA 0.167 nan 4.640 nan 0.000 0.247 84 D C -0.524 175.738 176.300 -0.064 0.000 1.119 84 D CA -1.379 52.559 54.000 -0.104 0.000 0.922 84 D CB 0.030 40.768 40.800 -0.104 0.000 1.014 84 D HN 0.301 8.494 8.370 -0.120 0.106 0.510 85 G N 3.165 111.943 108.800 -0.036 0.000 2.145 85 G HA2 -0.295 nan 3.960 nan 0.000 0.145 85 G HA3 -0.295 nan 3.960 nan 0.000 0.145 85 G C -2.304 172.661 174.900 0.108 0.000 1.017 85 G CA -0.028 45.077 45.100 0.008 0.000 0.682 85 G HN -0.103 8.154 8.290 -0.055 0.000 0.504 86 F N -0.801 119.090 119.950 -0.100 0.000 2.652 86 F HA 0.212 nan 4.527 nan 0.000 0.320 86 F C -3.197 172.538 175.800 -0.108 0.000 1.115 86 F CA -2.573 55.373 58.000 -0.091 0.000 1.053 86 F CB 2.564 41.501 39.000 -0.106 0.000 1.297 86 F HN -0.920 7.423 8.300 0.070 0.000 0.471 87 P HA 0.178 nan 4.420 nan 0.000 0.274 87 P C -1.685 175.404 177.300 -0.352 0.000 1.256 87 P CA -0.175 62.353 63.100 -0.953 0.000 0.795 87 P CB 1.119 32.327 31.700 -0.819 0.000 1.038 88 R N -2.381 117.948 120.500 -0.285 0.000 2.531 88 R HA 0.250 nan 4.340 nan 0.000 0.316 88 R C -1.180 175.039 176.300 -0.134 0.000 0.955 88 R CA -0.429 55.598 56.100 -0.122 0.000 1.120 88 R CB 2.343 32.616 30.300 -0.044 0.000 1.361 88 R HN -0.052 8.182 8.270 -0.383 -0.194 0.534 89 T N -8.527 105.909 114.554 -0.197 0.000 2.821 89 T HA 0.217 nan 4.350 nan 0.000 0.306 89 T C -0.198 174.364 174.700 -0.230 0.000 1.313 89 T CA -2.115 59.885 62.100 -0.167 0.000 1.012 89 T CB 3.178 71.979 68.868 -0.112 0.000 1.298 89 T HN -0.898 7.172 8.240 -0.283 0.000 0.502 90 I N 0.017 120.483 120.570 -0.174 0.000 2.179 90 I HA -0.232 nan 4.170 nan 0.000 0.242 90 I C -0.331 175.701 176.117 -0.141 0.000 1.088 90 I CA 4.419 65.613 61.300 -0.176 0.000 1.357 90 I CB -3.075 34.915 38.000 -0.017 0.000 1.051 90 I HN 0.761 8.899 8.210 -0.122 0.000 0.409 91 P HA -0.274 nan 4.420 nan 0.000 0.213 91 P C 1.850 179.105 177.300 -0.075 0.000 1.170 91 P CA 3.465 66.537 63.100 -0.046 0.000 0.902 91 P CB -0.492 31.190 31.700 -0.030 0.000 0.789 92 Q N -2.749 116.973 119.800 -0.129 0.000 2.112 92 Q HA -0.420 nan 4.340 nan 0.000 0.206 92 Q C 2.520 178.342 176.000 -0.297 0.000 0.987 92 Q CA 3.124 58.807 55.803 -0.200 0.000 0.858 92 Q CB -0.343 28.177 28.738 -0.363 0.000 0.905 92 Q HN -0.338 7.855 8.270 -0.129 0.000 0.420 93 A N -0.510 122.090 122.820 -0.368 0.000 1.898 93 A HA -0.306 nan 4.320 nan 0.000 0.216 93 A C 2.108 179.591 177.584 -0.168 0.000 1.181 93 A CA 2.988 54.788 52.037 -0.395 0.000 0.620 93 A CB -0.850 17.604 19.000 -0.909 0.000 0.819 93 A HN 0.083 7.912 8.150 -0.367 0.101 0.442 94 D N -0.633 119.715 120.400 -0.086 0.000 2.092 94 D HA -0.338 nan 4.640 nan 0.000 0.193 94 D C 2.234 178.576 176.300 0.070 0.000 0.994 94 D CA 3.209 57.253 54.000 0.073 0.000 0.828 94 D CB -0.246 40.597 40.800 0.071 0.000 0.963 94 D HN 0.227 8.320 8.370 -0.141 0.193 0.450 95 A N -1.342 121.507 122.820 0.050 0.000 1.986 95 A HA -0.309 nan 4.320 nan 0.000 0.220 95 A C 2.162 179.818 177.584 0.121 0.000 1.171 95 A CA 3.102 55.190 52.037 0.084 0.000 0.640 95 A CB -0.630 18.429 19.000 0.099 0.000 0.811 95 A HN 0.382 8.542 8.150 0.017 0.000 0.451 96 M N -3.389 116.293 119.600 0.137 0.000 2.254 96 M HA -0.324 nan 4.480 nan 0.000 0.265 96 M C 1.769 178.163 176.300 0.157 0.000 1.066 96 M CA 3.473 58.882 55.300 0.182 0.000 1.123 96 M CB -0.065 32.660 32.600 0.209 0.000 1.388 96 M HN -0.658 7.562 8.290 0.092 0.125 0.425 97 K N -0.630 119.856 120.400 0.144 0.000 2.057 97 K HA -0.300 nan 4.320 nan 0.000 0.206 97 K C 3.267 179.930 176.600 0.105 0.000 1.050 97 K CA 3.385 59.755 56.287 0.138 0.000 0.935 97 K CB -0.332 32.258 32.500 0.150 0.000 0.715 97 K HN -0.276 7.946 8.250 0.133 0.108 0.439 98 E N 0.047 120.301 120.200 0.092 0.000 2.072 98 E HA -0.231 nan 4.350 nan 0.000 0.191 98 E C 1.621 178.263 176.600 0.070 0.000 0.985 98 E CA 2.322 58.764 56.400 0.071 0.000 0.801 98 E CB -0.315 29.422 29.700 0.063 0.000 0.750 98 E HN -0.476 7.941 8.360 0.096 0.000 0.452 99 A N -3.471 119.399 122.820 0.084 0.000 2.248 99 A HA -0.055 nan 4.320 nan 0.000 0.210 99 A C 0.617 178.250 177.584 0.081 0.000 1.174 99 A CA -0.139 51.947 52.037 0.081 0.000 0.750 99 A CB -0.277 18.781 19.000 0.097 0.000 0.780 99 A HN -0.553 7.654 8.150 0.096 0.000 0.478 100 G N -0.995 107.857 108.800 0.087 0.000 2.160 100 G HA2 -0.295 nan 3.960 nan 0.000 0.251 100 G HA3 -0.295 nan 3.960 nan 0.000 0.251 100 G C -0.113 174.846 174.900 0.099 0.000 1.008 100 G CA 0.204 45.354 45.100 0.082 0.000 0.724 100 G HN -0.551 7.571 8.290 0.092 0.223 0.514 101 I N 0.738 121.391 120.570 0.138 0.000 2.294 101 I HA -0.171 nan 4.170 nan 0.000 0.295 101 I C -1.229 175.009 176.117 0.202 0.000 1.098 101 I CA 0.099 61.512 61.300 0.188 0.000 1.277 101 I CB -0.959 37.197 38.000 0.259 0.000 1.434 101 I HN -0.012 8.246 8.210 0.142 0.037 0.498 102 N N 8.340 127.141 118.700 0.169 0.000 2.492 102 N HA 0.202 nan 4.740 nan 0.000 0.289 102 N C -1.490 174.136 175.510 0.195 0.000 1.133 102 N CA -1.076 52.074 53.050 0.167 0.000 0.961 102 N CB 1.342 39.902 38.487 0.122 0.000 1.186 102 N HN -0.210 8.249 8.380 0.131 0.000 0.493 103 V N -5.412 114.610 119.914 0.180 0.000 2.864 103 V HA 0.510 nan 4.120 nan 0.000 0.314 103 V C -1.184 175.008 176.094 0.162 0.000 1.073 103 V CA -2.325 60.082 62.300 0.179 0.000 0.956 103 V CB 2.784 34.670 31.823 0.105 0.000 1.023 103 V HN 0.080 8.373 8.190 0.172 0.000 0.435 104 D N 2.106 122.629 120.400 0.206 0.000 2.183 104 D HA 0.161 nan 4.640 nan 0.000 0.205 104 D C -0.250 176.275 176.300 0.375 0.000 0.962 104 D CA 3.396 57.573 54.000 0.294 0.000 0.849 104 D CB 1.513 42.534 40.800 0.368 0.000 0.978 104 D HN 0.136 8.509 8.370 0.202 0.118 0.488 105 Y N -4.871 115.417 120.300 -0.020 0.000 2.553 105 Y HA 0.470 nan 4.550 nan 0.000 0.347 105 Y C -1.696 174.129 175.900 -0.125 0.000 1.019 105 Y CA -1.312 56.754 58.100 -0.056 0.000 1.032 105 Y CB 3.918 42.340 38.460 -0.063 0.000 1.284 105 Y HN -0.658 7.819 8.280 0.328 0.000 0.466 106 V N 0.825 120.703 119.914 -0.061 0.000 2.483 106 V HA 0.631 nan 4.120 nan 0.000 0.297 106 V C -1.772 174.127 176.094 -0.324 0.000 1.027 106 V CA -0.898 61.243 62.300 -0.266 0.000 0.855 106 V CB 1.319 32.901 31.823 -0.401 0.000 0.995 106 V HN 0.818 8.962 8.190 -0.077 0.000 0.424 107 L N 5.060 126.181 121.223 -0.171 0.000 2.319 107 L HA 0.546 nan 4.340 nan 0.000 0.281 107 L C -1.544 175.358 176.870 0.053 0.000 1.005 107 L CA -1.063 53.743 54.840 -0.056 0.000 0.828 107 L CB 1.341 43.502 42.059 0.171 0.000 1.227 107 L HN 0.837 8.993 8.230 -0.123 0.000 0.415 108 E N 4.038 124.209 120.200 -0.048 0.000 2.130 108 E HA 0.226 nan 4.350 nan 0.000 0.284 108 E C -1.181 175.557 176.600 0.229 0.000 1.018 108 E CA -1.444 55.044 56.400 0.147 0.000 0.817 108 E CB 2.124 31.946 29.700 0.204 0.000 1.078 108 E HN 0.737 8.866 8.360 -0.192 0.115 0.396 109 F N 7.400 127.356 119.950 0.010 0.000 2.368 109 F HA 0.169 nan 4.527 nan 0.000 0.362 109 F C -0.387 175.421 175.800 0.014 0.000 1.137 109 F CA -1.297 56.705 58.000 0.003 0.000 1.161 109 F CB -0.214 38.777 39.000 -0.016 0.000 1.265 109 F HN 0.287 8.894 8.300 0.512 0.000 0.530 110 D N 5.558 126.016 120.400 0.098 0.000 2.317 110 D HA 0.125 nan 4.640 nan 0.000 0.252 110 D C -1.749 174.583 176.300 0.053 0.000 1.174 110 D CA 0.207 54.257 54.000 0.083 0.000 0.866 110 D CB 1.341 42.176 40.800 0.060 0.000 1.127 110 D HN 0.474 8.852 8.370 0.013 0.000 0.467 111 V N 5.998 125.942 119.914 0.049 0.000 2.777 111 V HA 0.143 nan 4.120 nan 0.000 0.306 111 V C -2.568 173.537 176.094 0.018 0.000 1.112 111 V CA -3.342 58.969 62.300 0.018 0.000 0.917 111 V CB 3.045 34.873 31.823 0.009 0.000 1.018 111 V HN -0.067 8.159 8.190 0.060 0.000 0.426 112 P HA 0.263 nan 4.420 nan 0.000 0.268 112 P C -0.328 176.990 177.300 0.030 0.000 1.205 112 P CA -0.837 62.279 63.100 0.028 0.000 0.771 112 P CB 0.940 32.648 31.700 0.013 0.000 0.858 113 D N 3.169 123.607 120.400 0.062 0.000 2.190 113 D HA -0.338 nan 4.640 nan 0.000 0.200 113 D C 1.994 178.322 176.300 0.047 0.000 0.992 113 D CA 3.111 57.155 54.000 0.074 0.000 0.854 113 D CB -0.262 40.614 40.800 0.127 0.000 0.936 113 D HN 0.390 8.807 8.370 0.078 0.000 0.462 114 E N -2.070 118.151 120.200 0.035 0.000 2.208 114 E HA -0.179 nan 4.350 nan 0.000 0.193 114 E C 1.860 178.473 176.600 0.022 0.000 0.988 114 E CA 2.097 58.514 56.400 0.028 0.000 0.828 114 E CB -0.500 29.212 29.700 0.020 0.000 0.763 114 E HN 0.189 8.541 8.360 0.033 0.028 0.478 115 L N -1.712 119.515 121.223 0.007 0.000 2.217 115 L HA -0.165 nan 4.340 nan 0.000 0.211 115 L C 1.316 178.195 176.870 0.016 0.000 1.107 115 L CA 2.065 56.900 54.840 -0.009 0.000 0.783 115 L CB -0.461 41.569 42.059 -0.047 0.000 0.919 115 L HN -0.275 7.829 8.230 0.005 0.130 0.442 116 I N -1.248 119.334 120.570 0.019 0.000 2.127 116 I HA -0.487 nan 4.170 nan 0.000 0.241 116 I C 1.966 178.117 176.117 0.056 0.000 1.075 116 I CA 2.707 64.022 61.300 0.026 0.000 1.334 116 I CB -1.746 36.254 38.000 0.001 0.000 1.040 116 I HN -0.873 7.309 8.210 0.015 0.038 0.405 117 V N -0.509 119.439 119.914 0.056 0.000 2.282 117 V HA -0.558 nan 4.120 nan 0.000 0.249 117 V C 2.141 178.294 176.094 0.098 0.000 1.057 117 V CA 4.640 66.980 62.300 0.066 0.000 1.032 117 V CB -1.119 30.738 31.823 0.057 0.000 0.645 117 V HN 0.064 8.283 8.190 0.049 0.000 0.447 118 D N -3.373 117.103 120.400 0.126 0.000 2.224 118 D HA -0.192 nan 4.640 nan 0.000 0.205 118 D C 2.508 179.011 176.300 0.337 0.000 0.965 118 D CA 3.535 57.656 54.000 0.201 0.000 0.852 118 D CB -0.408 40.523 40.800 0.218 0.000 0.947 118 D HN 0.257 8.690 8.370 0.105 0.000 0.494 119 R N -0.285 120.393 120.500 0.297 0.000 2.062 119 R HA -0.198 nan 4.340 nan 0.000 0.231 119 R C 2.861 179.381 176.300 0.367 0.000 1.136 119 R CA 2.910 59.238 56.100 0.380 0.000 0.948 119 R CB 0.029 30.442 30.300 0.188 0.000 0.845 119 R HN -0.834 7.454 8.270 0.188 0.095 0.430 120 I N -0.251 120.435 120.570 0.194 0.000 2.208 120 I HA -0.414 nan 4.170 nan 0.000 0.245 120 I C 2.262 178.426 176.117 0.079 0.000 1.097 120 I CA 4.049 65.421 61.300 0.120 0.000 1.363 120 I CB 0.189 38.229 38.000 0.067 0.000 1.051 120 I HN -0.301 8.002 8.210 0.154 0.000 0.413 121 V N -5.521 114.440 119.914 0.077 0.000 2.720 121 V HA -0.151 nan 4.120 nan 0.000 0.256 121 V C 1.185 177.258 176.094 -0.035 0.000 1.082 121 V CA 2.868 65.183 62.300 0.025 0.000 1.101 121 V CB -1.288 30.554 31.823 0.032 0.000 0.693 121 V HN -0.191 8.064 8.190 0.108 0.000 0.479 122 G N -0.893 107.859 108.800 -0.080 0.000 3.820 122 G HA2 0.175 nan 3.960 nan 0.000 0.293 122 G HA3 0.175 nan 3.960 nan 0.000 0.293 122 G C -2.350 172.245 174.900 -0.508 0.000 1.152 122 G CA -0.973 43.907 45.100 -0.367 0.000 0.921 122 G HN -0.587 7.696 8.290 0.047 0.035 0.544 123 R N -0.121 120.282 120.500 -0.162 0.000 2.407 123 R HA 0.575 nan 4.340 nan 0.000 0.303 123 R C -1.404 174.861 176.300 -0.058 0.000 0.981 123 R CA -0.628 55.439 56.100 -0.055 0.000 0.905 123 R CB 1.499 31.830 30.300 0.052 0.000 1.099 123 R HN -0.540 7.609 8.270 -0.078 0.074 0.459 124 R N 3.761 124.239 120.500 -0.038 0.000 2.744 124 R HA 0.813 nan 4.340 nan 0.000 0.279 124 R C -1.938 174.299 176.300 -0.104 0.000 0.977 124 R CA -2.172 53.897 56.100 -0.050 0.000 0.906 124 R CB 3.861 34.148 30.300 -0.022 0.000 1.197 124 R HN 0.385 8.654 8.270 -0.002 0.000 0.463 125 V N -4.665 115.176 119.914 -0.122 0.000 3.040 125 V HA 0.808 nan 4.120 nan 0.000 0.312 125 V C -1.983 174.030 176.094 -0.135 0.000 1.115 125 V CA -2.773 59.420 62.300 -0.177 0.000 0.998 125 V CB 3.567 35.318 31.823 -0.119 0.000 1.042 125 V HN 1.067 9.095 8.190 -0.087 0.110 0.433 126 H N 4.337 123.253 119.070 -0.256 0.000 2.741 126 H HA 0.354 nan 4.556 nan 0.000 0.261 126 H C -0.165 175.095 175.328 -0.113 0.000 1.365 126 H CA -2.045 53.901 56.048 -0.170 0.000 1.266 126 H CB 1.150 30.807 29.762 -0.174 0.000 1.485 126 H HN 0.537 8.715 8.280 -0.171 0.000 0.529 127 A N 8.211 130.837 122.820 -0.322 0.000 1.884 127 A HA -0.281 nan 4.320 nan 0.000 0.219 127 A C -0.487 176.891 177.584 -0.345 0.000 1.197 127 A CA 4.074 55.950 52.037 -0.269 0.000 0.637 127 A CB -2.522 16.366 19.000 -0.186 0.000 0.827 127 A HN 0.447 8.461 8.150 -0.226 0.000 0.450 128 P HA -0.145 nan 4.420 nan 0.000 0.217 128 P C -0.228 176.924 177.300 -0.246 0.000 1.148 128 P CA 1.983 64.848 63.100 -0.391 0.000 0.828 128 P CB 0.181 31.620 31.700 -0.435 0.000 0.783 129 S N -5.670 109.878 115.700 -0.255 0.000 2.559 129 S HA 0.036 nan 4.470 nan 0.000 0.226 129 S C 1.108 175.698 174.600 -0.017 0.000 1.030 129 S CA -0.382 57.816 58.200 -0.004 0.000 0.956 129 S CB 1.748 65.074 63.200 0.209 0.000 0.900 129 S HN -0.413 7.450 8.310 -0.548 0.118 0.510 130 G N 3.406 112.159 108.800 -0.079 0.000 2.162 130 G HA2 -0.351 nan 3.960 nan 0.000 0.260 130 G HA3 -0.351 nan 3.960 nan 0.000 0.260 130 G C -0.038 174.838 174.900 -0.040 0.000 0.976 130 G CA 0.503 45.566 45.100 -0.063 0.000 0.655 130 G HN 0.136 8.129 8.290 -0.171 0.194 0.533 131 R N -0.748 119.746 120.500 -0.010 0.000 2.522 131 R HA 0.028 nan 4.340 nan 0.000 0.284 131 R C -1.580 174.587 176.300 -0.222 0.000 1.032 131 R CA 0.822 56.900 56.100 -0.037 0.000 1.049 131 R CB 0.740 31.050 30.300 0.017 0.000 0.956 131 R HN -0.701 7.532 8.270 0.047 0.066 0.422 132 V N 5.332 125.182 119.914 -0.107 0.000 2.487 132 V HA 0.642 nan 4.120 nan 0.000 0.298 132 V C -1.597 174.629 176.094 0.221 0.000 1.028 132 V CA -2.134 60.119 62.300 -0.079 0.000 0.860 132 V CB 2.159 33.992 31.823 0.017 0.000 0.991 132 V HN 0.301 8.892 8.190 0.044 -0.374 0.427 133 Y N 6.332 126.670 120.300 0.064 0.000 2.659 133 Y HA 0.661 nan 4.550 nan 0.000 0.333 133 Y C -1.971 173.979 175.900 0.083 0.000 1.064 133 Y CA -3.417 54.726 58.100 0.071 0.000 1.141 133 Y CB 3.656 42.137 38.460 0.035 0.000 1.316 133 Y HN 1.028 9.275 8.280 -0.055 0.000 0.509 134 H N 0.645 119.829 119.070 0.190 0.000 2.840 134 H HA 0.347 nan 4.556 nan 0.000 0.340 134 H C 1.124 176.436 175.328 -0.026 0.000 1.004 134 H CA -0.572 55.512 56.048 0.060 0.000 1.288 134 H CB 3.217 33.024 29.762 0.075 0.000 1.607 134 H HN 0.639 8.988 8.280 0.304 0.114 0.522 135 V N 3.038 122.734 119.914 -0.364 0.000 2.527 135 V HA -0.321 nan 4.120 nan 0.000 0.255 135 V C -0.096 175.927 176.094 -0.120 0.000 1.081 135 V CA 3.509 65.688 62.300 -0.201 0.000 1.092 135 V CB -0.425 31.255 31.823 -0.239 0.000 0.673 135 V HN 0.437 8.261 8.190 -0.610 0.000 0.470 136 K N -1.479 118.879 120.400 -0.070 0.000 2.312 136 K HA 0.072 nan 4.320 nan 0.000 0.206 136 K C 1.406 177.959 176.600 -0.078 0.000 1.121 136 K CA 0.976 57.171 56.287 -0.153 0.000 0.923 136 K CB 1.455 33.688 32.500 -0.445 0.000 1.162 136 K HN -0.349 7.895 8.250 0.040 0.030 0.478 137 F N -3.722 116.370 119.950 0.237 0.000 2.558 137 F HA -0.052 nan 4.527 nan 0.000 0.298 137 F C -0.224 175.590 175.800 0.023 0.000 1.119 137 F CA 0.566 58.545 58.000 -0.035 0.000 1.451 137 F CB 0.404 39.212 39.000 -0.321 0.000 1.091 137 F HN -0.291 7.788 8.300 -0.368 0.000 0.563 138 N N -1.906 116.921 118.700 0.211 0.000 3.029 138 N HA 0.220 nan 4.740 nan 0.000 0.198 138 N C -3.100 172.448 175.510 0.064 0.000 1.444 138 N CA -0.899 52.224 53.050 0.122 0.000 0.784 138 N CB 1.997 40.573 38.487 0.148 0.000 1.539 138 N HN -0.749 7.745 8.380 0.255 0.038 0.582 139 P HA 0.459 nan 4.420 nan 0.000 0.279 139 P C -2.437 174.714 177.300 -0.249 0.000 1.282 139 P CA -1.737 61.322 63.100 -0.068 0.000 0.788 139 P CB -0.722 30.954 31.700 -0.040 0.000 1.139 140 P HA 0.158 nan 4.420 nan 0.000 0.285 140 P C -1.046 176.154 177.300 -0.166 0.000 1.269 140 P CA -1.364 61.530 63.100 -0.344 0.000 0.844 140 P CB 1.469 33.105 31.700 -0.108 0.000 1.094 141 K N -1.461 118.849 120.400 -0.149 0.000 2.211 141 K HA -0.150 nan 4.320 nan 0.000 0.204 141 K C 0.216 176.786 176.600 -0.050 0.000 1.047 141 K CA 2.272 58.509 56.287 -0.083 0.000 0.935 141 K CB 0.385 32.845 32.500 -0.066 0.000 0.728 141 K HN 0.119 8.727 8.250 -0.192 -0.473 0.452 142 V N -1.472 118.419 119.914 -0.037 0.000 2.577 142 V HA 0.176 nan 4.120 nan 0.000 0.303 142 V C -1.494 174.599 176.094 -0.003 0.000 1.042 142 V CA -1.816 60.474 62.300 -0.016 0.000 0.872 142 V CB 1.837 33.655 31.823 -0.008 0.000 0.998 142 V HN -0.651 7.493 8.190 -0.042 0.021 0.423 143 E N 8.574 128.772 120.200 -0.005 0.000 2.729 143 E HA -0.366 nan 4.350 nan 0.000 0.246 143 E C 0.323 176.933 176.600 0.018 0.000 0.984 143 E CA 1.531 57.933 56.400 0.003 0.000 0.951 143 E CB 0.200 29.896 29.700 -0.006 0.000 0.914 143 E HN 0.464 8.818 8.360 -0.010 0.000 0.509 144 G N 5.214 114.037 108.800 0.038 0.000 2.148 144 G HA2 -0.389 nan 3.960 nan 0.000 0.254 144 G HA3 -0.389 nan 3.960 nan 0.000 0.254 144 G C -1.323 173.612 174.900 0.058 0.000 0.981 144 G CA 0.080 45.207 45.100 0.044 0.000 0.670 144 G HN 0.535 8.854 8.290 0.048 0.000 0.528 145 K N -0.939 119.507 120.400 0.077 0.000 2.422 145 K HA 0.492 nan 4.320 nan 0.000 0.251 145 K C -1.630 175.044 176.600 0.123 0.000 0.933 145 K CA -2.425 53.903 56.287 0.067 0.000 0.798 145 K CB 2.482 35.000 32.500 0.029 0.000 1.238 145 K HN -0.514 7.744 8.250 0.080 0.040 0.428 146 D N 2.594 123.030 120.400 0.059 0.000 2.455 146 D HA -0.095 nan 4.640 nan 0.000 0.241 146 D C 0.823 177.152 176.300 0.047 0.000 1.138 146 D CA 1.029 55.062 54.000 0.056 0.000 0.877 146 D CB 1.742 42.307 40.800 -0.391 0.000 1.187 146 D HN 0.228 8.491 8.370 -0.000 0.107 0.451 147 D N 7.202 127.683 120.400 0.134 0.000 2.219 147 D HA -0.127 nan 4.640 nan 0.000 0.205 147 D C 1.084 177.385 176.300 0.002 0.000 0.970 147 D CA 2.518 56.539 54.000 0.035 0.000 0.851 147 D CB -0.119 40.685 40.800 0.006 0.000 0.943 147 D HN -0.093 8.481 8.370 0.341 0.000 0.488 148 V N -3.890 116.015 119.914 -0.015 0.000 3.125 148 V HA 0.086 nan 4.120 nan 0.000 0.249 148 V C 1.347 177.409 176.094 -0.054 0.000 1.113 148 V CA 1.613 63.897 62.300 -0.027 0.000 1.106 148 V CB 0.324 32.143 31.823 -0.007 0.000 0.768 148 V HN 0.131 8.559 8.190 -0.015 -0.247 0.468 149 T N -6.373 108.112 114.554 -0.114 0.000 3.058 149 T HA 0.327 nan 4.350 nan 0.000 0.278 149 T C 1.289 175.945 174.700 -0.074 0.000 0.974 149 T CA -0.643 61.401 62.100 -0.092 0.000 0.893 149 T CB 1.395 70.196 68.868 -0.112 0.000 1.138 149 T HN -0.527 7.755 8.240 -0.173 -0.145 0.529 150 G N 2.879 111.634 108.800 -0.075 0.000 2.187 150 G HA2 -0.370 nan 3.960 nan 0.000 0.261 150 G HA3 -0.370 nan 3.960 nan 0.000 0.261 150 G C -0.178 174.704 174.900 -0.029 0.000 1.000 150 G CA 0.862 45.939 45.100 -0.038 0.000 0.718 150 G HN -0.122 8.115 8.290 -0.087 0.000 0.519 151 E N -0.276 119.888 120.200 -0.060 0.000 2.313 151 E HA 0.019 nan 4.350 nan 0.000 0.272 151 E C -0.531 176.098 176.600 0.047 0.000 1.038 151 E CA -1.036 55.373 56.400 0.015 0.000 0.863 151 E CB 1.028 30.793 29.700 0.109 0.000 1.060 151 E HN -0.780 7.444 8.360 -0.152 0.045 0.402 152 E N 2.849 123.084 120.200 0.058 0.000 2.452 152 E HA -0.073 nan 4.350 nan 0.000 0.261 152 E C -0.291 176.352 176.600 0.071 0.000 0.987 152 E CA 0.750 57.180 56.400 0.051 0.000 0.926 152 E CB 0.122 29.841 29.700 0.033 0.000 0.934 152 E HN 0.300 8.691 8.360 0.052 0.000 0.452 153 L N 5.100 126.354 121.223 0.052 0.000 2.439 153 L HA 0.318 nan 4.340 nan 0.000 0.259 153 L C 0.147 177.020 176.870 0.006 0.000 1.129 153 L CA -0.307 54.553 54.840 0.034 0.000 0.803 153 L CB 1.324 43.399 42.059 0.026 0.000 1.161 153 L HN -0.145 8.112 8.230 0.045 0.000 0.462 154 T N -2.380 112.162 114.554 -0.019 0.000 2.865 154 T HA 0.388 nan 4.350 nan 0.000 0.294 154 T C -1.550 173.127 174.700 -0.038 0.000 1.119 154 T CA -1.431 60.653 62.100 -0.027 0.000 1.007 154 T CB 3.181 72.030 68.868 -0.032 0.000 1.225 154 T HN 0.593 8.813 8.240 -0.033 0.000 0.515 155 T N -4.258 110.276 114.554 -0.034 0.000 2.829 155 T HA 0.438 nan 4.350 nan 0.000 0.282 155 T C -0.411 174.270 174.700 -0.032 0.000 0.990 155 T CA -2.022 60.057 62.100 -0.035 0.000 1.028 155 T CB 0.867 69.717 68.868 -0.031 0.000 0.951 155 T HN 0.003 8.225 8.240 -0.029 0.000 0.460 156 R N 3.645 124.126 120.500 -0.031 0.000 2.590 156 R HA 0.027 nan 4.340 nan 0.000 0.274 156 R C 1.432 177.719 176.300 -0.021 0.000 1.061 156 R CA 0.147 56.230 56.100 -0.028 0.000 1.081 156 R CB 0.907 31.192 30.300 -0.025 0.000 0.984 156 R HN 0.335 8.586 8.270 -0.031 0.000 0.448 157 K N 1.772 122.160 120.400 -0.020 0.000 2.147 157 K HA -0.299 nan 4.320 nan 0.000 0.205 157 K C 0.124 176.718 176.600 -0.010 0.000 1.049 157 K CA 2.703 58.981 56.287 -0.015 0.000 0.936 157 K CB -0.310 32.181 32.500 -0.014 0.000 0.722 157 K HN 0.661 8.897 8.250 -0.023 0.000 0.446 158 D N -6.507 113.887 120.400 -0.009 0.000 2.325 158 D HA 0.017 nan 4.640 nan 0.000 0.225 158 D C -0.741 175.559 176.300 -0.001 0.000 1.096 158 D CA -1.703 52.295 54.000 -0.004 0.000 0.844 158 D CB -1.069 39.730 40.800 -0.003 0.000 0.925 158 D HN -0.120 8.224 8.370 -0.012 0.018 0.513 159 D N 1.624 122.023 120.400 -0.003 0.000 2.524 159 D HA 0.179 nan 4.640 nan 0.000 0.222 159 D C -1.573 174.729 176.300 0.003 0.000 1.142 159 D CA -0.093 53.908 54.000 0.001 0.000 0.973 159 D CB -1.401 39.397 40.800 -0.003 0.000 1.025 159 D HN -0.549 7.632 8.370 -0.007 0.185 0.519 160 Q N -0.990 118.815 119.800 0.008 0.000 2.340 160 Q HA 0.270 nan 4.340 nan 0.000 0.276 160 Q C -0.191 175.819 176.000 0.016 0.000 1.048 160 Q CA -1.644 54.165 55.803 0.010 0.000 0.832 160 Q CB 2.348 31.089 28.738 0.006 0.000 1.373 160 Q HN -0.818 7.458 8.270 0.010 0.000 0.409 161 E N 3.088 123.300 120.200 0.020 0.000 2.082 161 E HA -0.549 nan 4.350 nan 0.000 0.215 161 E C 1.657 178.272 176.600 0.024 0.000 1.048 161 E CA 3.954 60.368 56.400 0.025 0.000 0.869 161 E CB -0.191 29.524 29.700 0.025 0.000 0.773 161 E HN 0.676 9.047 8.360 0.018 0.000 0.466 162 E N -2.589 117.624 120.200 0.021 0.000 2.048 162 E HA -0.261 nan 4.350 nan 0.000 0.202 162 E C 2.551 179.165 176.600 0.022 0.000 1.021 162 E CA 3.362 59.775 56.400 0.021 0.000 0.825 162 E CB -0.986 28.724 29.700 0.017 0.000 0.756 162 E HN 0.485 8.856 8.360 0.018 0.000 0.454 163 T N 2.800 117.365 114.554 0.018 0.000 2.833 163 T HA -0.161 nan 4.350 nan 0.000 0.269 163 T C 2.368 177.081 174.700 0.021 0.000 1.054 163 T CA 3.746 65.857 62.100 0.018 0.000 1.135 163 T CB -0.597 68.279 68.868 0.012 0.000 0.869 163 T HN -0.004 8.246 8.240 0.016 0.000 0.466 164 V N 2.009 121.936 119.914 0.022 0.000 2.515 164 V HA -0.440 nan 4.120 nan 0.000 0.250 164 V C 1.861 177.974 176.094 0.032 0.000 1.058 164 V CA 4.078 66.392 62.300 0.023 0.000 1.064 164 V CB -1.312 30.526 31.823 0.025 0.000 0.675 164 V HN 0.263 8.350 8.190 0.021 0.116 0.461 165 R N -0.659 119.864 120.500 0.037 0.000 2.062 165 R HA -0.358 nan 4.340 nan 0.000 0.231 165 R C 2.181 178.514 176.300 0.056 0.000 1.136 165 R CA 3.942 60.071 56.100 0.049 0.000 0.948 165 R CB -0.317 30.008 30.300 0.043 0.000 0.845 165 R HN -0.049 8.124 8.270 0.032 0.116 0.430 166 K N -1.076 119.350 120.400 0.044 0.000 2.063 166 K HA -0.373 nan 4.320 nan 0.000 0.208 166 K C 2.644 179.274 176.600 0.051 0.000 1.048 166 K CA 3.381 59.695 56.287 0.045 0.000 0.928 166 K CB -0.491 32.028 32.500 0.032 0.000 0.713 166 K HN -0.273 7.998 8.250 0.036 0.000 0.442 167 R N -1.259 119.267 120.500 0.043 0.000 2.081 167 R HA -0.290 nan 4.340 nan 0.000 0.235 167 R C 2.526 178.862 176.300 0.059 0.000 1.131 167 R CA 3.164 59.289 56.100 0.041 0.000 0.960 167 R CB -0.222 30.091 30.300 0.021 0.000 0.856 167 R HN -0.235 7.969 8.270 0.036 0.088 0.436 168 L N -0.828 120.432 121.223 0.062 0.000 2.046 168 L HA -0.326 nan 4.340 nan 0.000 0.208 168 L C 2.113 179.078 176.870 0.159 0.000 1.077 168 L CA 3.204 58.090 54.840 0.077 0.000 0.747 168 L CB -0.172 41.951 42.059 0.106 0.000 0.896 168 L HN -0.111 8.063 8.230 0.056 0.090 0.432 169 V N -0.460 119.562 119.914 0.180 0.000 2.255 169 V HA -0.580 nan 4.120 nan 0.000 0.247 169 V C 2.267 178.444 176.094 0.139 0.000 1.051 169 V CA 4.668 67.088 62.300 0.199 0.000 1.018 169 V CB -1.039 30.858 31.823 0.123 0.000 0.641 169 V HN -0.410 7.862 8.190 0.136 0.000 0.445 170 E N -1.079 119.173 120.200 0.088 0.000 2.130 170 E HA -0.455 nan 4.350 nan 0.000 0.196 170 E C 2.020 178.636 176.600 0.026 0.000 0.998 170 E CA 3.315 59.745 56.400 0.049 0.000 0.806 170 E CB -0.466 29.260 29.700 0.043 0.000 0.738 170 E HN -0.526 7.885 8.360 0.084 0.000 0.459 171 Y N 1.143 121.401 120.300 -0.069 0.000 2.097 171 Y HA -0.514 nan 4.550 nan 0.000 0.282 171 Y C 2.123 177.939 175.900 -0.140 0.000 1.152 171 Y CA 3.954 61.967 58.100 -0.144 0.000 1.136 171 Y CB -0.250 38.054 38.460 -0.259 0.000 0.975 171 Y HN -0.349 7.928 8.280 0.139 0.086 0.498 172 H N -2.390 116.660 119.070 -0.033 0.000 2.387 172 H HA -0.238 nan 4.556 nan 0.000 0.299 172 H C 2.309 177.560 175.328 -0.129 0.000 1.090 172 H CA 3.536 59.525 56.048 -0.099 0.000 1.332 172 H CB -0.081 29.709 29.762 0.048 0.000 1.386 172 H HN -0.156 8.037 8.280 -0.021 0.074 0.516 173 Q N -1.881 117.934 119.800 0.026 0.000 2.008 173 Q HA -0.202 nan 4.340 nan 0.000 0.196 173 Q C 1.829 177.794 176.000 -0.058 0.000 0.973 173 Q CA 2.576 58.376 55.803 -0.005 0.000 0.826 173 Q CB 0.780 29.526 28.738 0.013 0.000 0.894 173 Q HN 0.140 8.337 8.270 0.049 0.102 0.439 174 M N -4.584 114.966 119.600 -0.082 0.000 2.299 174 M HA 0.060 nan 4.480 nan 0.000 0.264 174 M C 1.940 178.151 176.300 -0.148 0.000 1.095 174 M CA 1.698 56.942 55.300 -0.093 0.000 1.165 174 M CB -0.247 32.316 32.600 -0.062 0.000 1.349 174 M HN 0.126 8.374 8.290 -0.070 0.000 0.446 175 T N 0.286 114.701 114.554 -0.232 0.000 2.770 175 T HA -0.049 nan 4.350 nan 0.000 0.258 175 T C 1.891 176.385 174.700 -0.344 0.000 1.039 175 T CA 3.029 64.968 62.100 -0.268 0.000 1.143 175 T CB 0.160 68.891 68.868 -0.227 0.000 0.866 175 T HN -0.712 7.377 8.240 -0.251 0.000 0.428 176 A N 1.918 124.356 122.820 -0.637 0.000 1.929 176 A HA -0.246 nan 4.320 nan 0.000 0.221 176 A C -0.722 176.784 177.584 -0.130 0.000 1.211 176 A CA 4.547 56.328 52.037 -0.427 0.000 0.657 176 A CB -2.378 16.412 19.000 -0.350 0.000 0.827 176 A HN 0.442 8.070 8.150 -0.871 0.000 0.462 177 P HA -0.246 nan 4.420 nan 0.000 0.219 177 P C 1.015 178.321 177.300 0.010 0.000 1.144 177 P CA 2.712 65.792 63.100 -0.032 0.000 0.806 177 P CB -0.484 31.194 31.700 -0.038 0.000 0.771 178 L N -3.477 117.744 121.223 -0.003 0.000 2.275 178 L HA -0.346 nan 4.340 nan 0.000 0.215 178 L C 1.798 178.796 176.870 0.214 0.000 1.119 178 L CA 2.521 57.387 54.840 0.042 0.000 0.790 178 L CB -0.433 41.653 42.059 0.045 0.000 0.919 178 L HN 0.207 8.217 8.230 -0.051 0.189 0.443 179 I N -1.257 119.432 120.570 0.198 0.000 2.226 179 I HA -0.471 nan 4.170 nan 0.000 0.245 179 I C 1.969 178.164 176.117 0.130 0.000 1.100 179 I CA 4.279 65.741 61.300 0.270 0.000 1.374 179 I CB -0.673 37.447 38.000 0.200 0.000 1.057 179 I HN 0.312 8.559 8.210 0.120 0.035 0.413 180 G N -1.067 107.771 108.800 0.062 0.000 2.402 180 G HA2 -0.299 nan 3.960 nan 0.000 0.216 180 G HA3 -0.299 nan 3.960 nan 0.000 0.216 180 G C 0.951 175.848 174.900 -0.005 0.000 1.162 180 G CA 1.848 46.945 45.100 -0.005 0.000 0.777 180 G HN -0.665 7.664 8.290 0.067 0.002 0.539 181 Y N 3.840 124.056 120.300 -0.139 0.000 2.053 181 Y HA -0.456 nan 4.550 nan 0.000 0.277 181 Y C 1.956 177.680 175.900 -0.294 0.000 1.159 181 Y CA 4.183 62.111 58.100 -0.286 0.000 1.125 181 Y CB 0.255 38.422 38.460 -0.488 0.000 0.969 181 Y HN -0.603 7.664 8.280 0.127 0.089 0.492 182 Y N -4.424 116.104 120.300 0.380 0.000 2.457 182 Y HA -0.290 nan 4.550 nan 0.000 0.292 182 Y C 2.354 178.368 175.900 0.190 0.000 1.125 182 Y CA 2.892 61.201 58.100 0.349 0.000 1.254 182 Y CB -0.832 37.894 38.460 0.443 0.000 1.012 182 Y HN -0.066 8.352 8.280 0.229 0.000 0.555 183 S N 1.586 117.313 115.700 0.045 0.000 2.348 183 S HA -0.454 nan 4.470 nan 0.000 0.221 183 S C 1.908 176.466 174.600 -0.069 0.000 1.033 183 S CA 4.001 62.065 58.200 -0.226 0.000 1.010 183 S CB -0.371 62.657 63.200 -0.288 0.000 0.891 183 S HN -0.167 8.057 8.310 0.063 0.124 0.442 184 K N 0.698 121.056 120.400 -0.069 0.000 2.063 184 K HA -0.343 nan 4.320 nan 0.000 0.208 184 K C 2.548 179.125 176.600 -0.037 0.000 1.048 184 K CA 3.422 59.659 56.287 -0.084 0.000 0.928 184 K CB -0.056 32.349 32.500 -0.159 0.000 0.713 184 K HN -0.388 7.814 8.250 -0.080 0.000 0.442 185 E N -1.412 118.800 120.200 0.019 0.000 2.058 185 E HA -0.293 nan 4.350 nan 0.000 0.194 185 E C 2.297 178.961 176.600 0.107 0.000 0.997 185 E CA 2.534 58.989 56.400 0.092 0.000 0.801 185 E CB -0.539 29.316 29.700 0.259 0.000 0.746 185 E HN -0.591 7.703 8.360 0.030 0.083 0.450 186 A N -1.427 121.480 122.820 0.144 0.000 1.940 186 A HA -0.245 nan 4.320 nan 0.000 0.219 186 A C 2.948 180.561 177.584 0.048 0.000 1.176 186 A CA 2.852 54.958 52.037 0.116 0.000 0.631 186 A CB -0.784 18.317 19.000 0.170 0.000 0.814 186 A HN 0.384 8.535 8.150 0.190 0.113 0.446 187 E N -0.437 119.773 120.200 0.017 0.000 2.150 187 E HA -0.254 nan 4.350 nan 0.000 0.193 187 E C 1.575 178.173 176.600 -0.003 0.000 0.985 187 E CA 2.174 58.571 56.400 -0.005 0.000 0.814 187 E CB 0.035 29.719 29.700 -0.028 0.000 0.752 187 E HN -0.113 8.135 8.360 0.013 0.119 0.466 188 A N -3.787 119.034 122.820 0.001 0.000 2.169 188 A HA 0.061 nan 4.320 nan 0.000 0.212 188 A C 0.153 177.744 177.584 0.012 0.000 1.153 188 A CA 0.352 52.389 52.037 0.001 0.000 0.756 188 A CB 0.217 19.213 19.000 -0.006 0.000 0.813 188 A HN -0.319 7.712 8.150 0.006 0.123 0.471 189 G N -2.373 106.440 108.800 0.022 0.000 2.176 189 G HA2 -0.324 nan 3.960 nan 0.000 0.232 189 G HA3 -0.324 nan 3.960 nan 0.000 0.232 189 G C 0.846 175.767 174.900 0.035 0.000 0.986 189 G CA 0.236 45.349 45.100 0.022 0.000 0.643 189 G HN -0.515 7.615 8.290 0.027 0.177 0.522 190 N N -0.684 118.048 118.700 0.053 0.000 2.381 190 N HA -0.091 nan 4.740 nan 0.000 0.182 190 N C -0.614 174.951 175.510 0.091 0.000 1.025 190 N CA 1.232 54.327 53.050 0.075 0.000 0.888 190 N CB 0.644 39.187 38.487 0.093 0.000 0.965 190 N HN -0.085 8.262 8.380 0.051 0.063 0.438 191 T N -3.555 111.052 114.554 0.088 0.000 2.711 191 T HA 0.245 nan 4.350 nan 0.000 0.302 191 T C -2.020 172.688 174.700 0.014 0.000 1.373 191 T CA -0.974 61.170 62.100 0.073 0.000 1.000 191 T CB 2.294 71.247 68.868 0.140 0.000 1.483 191 T HN -0.826 7.427 8.240 0.083 0.036 0.499 192 K N 2.481 122.834 120.400 -0.078 0.000 2.358 192 K HA 0.420 nan 4.320 nan 0.000 0.260 192 K C -1.837 174.720 176.600 -0.072 0.000 0.956 192 K CA -1.197 54.980 56.287 -0.183 0.000 0.834 192 K CB 2.568 34.690 32.500 -0.630 0.000 1.102 192 K HN 0.054 8.258 8.250 -0.076 0.000 0.431 193 Y N 4.353 124.619 120.300 -0.058 0.000 2.352 193 Y HA 0.291 nan 4.550 nan 0.000 0.326 193 Y C -1.170 174.732 175.900 0.004 0.000 1.166 193 Y CA -0.663 57.441 58.100 0.008 0.000 1.182 193 Y CB 2.057 40.545 38.460 0.047 0.000 1.216 193 Y HN 0.293 8.662 8.280 0.147 0.000 0.474 194 A N 6.998 129.721 122.820 -0.161 0.000 2.480 194 A HA 0.410 nan 4.320 nan 0.000 0.289 194 A C -2.713 174.850 177.584 -0.035 0.000 1.044 194 A CA -0.100 51.936 52.037 -0.001 0.000 0.761 194 A CB 2.890 21.888 19.000 -0.004 0.000 1.289 194 A HN 0.333 8.034 8.150 -0.748 0.000 0.401 195 K N 3.120 123.572 120.400 0.085 0.000 2.123 195 K HA 0.742 nan 4.320 nan 0.000 0.259 195 K C -1.024 175.554 176.600 -0.036 0.000 0.960 195 K CA -1.099 55.228 56.287 0.067 0.000 0.872 195 K CB 1.747 34.338 32.500 0.151 0.000 1.079 195 K HN 0.048 8.375 8.250 0.128 0.000 0.440 196 V N -1.959 117.881 119.914 -0.122 0.000 2.971 196 V HA 0.475 nan 4.120 nan 0.000 0.309 196 V C -2.316 173.671 176.094 -0.178 0.000 1.130 196 V CA -2.798 59.383 62.300 -0.198 0.000 0.964 196 V CB 4.369 35.965 31.823 -0.378 0.000 1.029 196 V HN 0.645 8.769 8.190 -0.110 0.000 0.427 197 D N 3.070 123.389 120.400 -0.134 0.000 2.359 197 D HA 0.138 nan 4.640 nan 0.000 0.250 197 D C 1.240 177.476 176.300 -0.108 0.000 1.264 197 D CA -0.473 53.471 54.000 -0.093 0.000 0.911 197 D CB 0.470 41.230 40.800 -0.066 0.000 1.056 197 D HN 0.540 8.834 8.370 -0.127 0.000 0.499 198 G N 4.199 112.954 108.800 -0.075 0.000 2.956 198 G HA2 -0.097 nan 3.960 nan 0.000 0.207 198 G HA3 -0.097 nan 3.960 nan 0.000 0.207 198 G C 0.132 175.011 174.900 -0.036 0.000 1.162 198 G CA 0.896 45.979 45.100 -0.028 0.000 0.796 198 G HN 0.375 8.542 8.290 -0.051 0.093 0.527 199 T N -2.408 112.110 114.554 -0.060 0.000 3.035 199 T HA -0.013 nan 4.350 nan 0.000 0.259 199 T C 1.376 176.011 174.700 -0.107 0.000 1.078 199 T CA 0.370 62.416 62.100 -0.089 0.000 1.132 199 T CB 0.064 68.885 68.868 -0.079 0.000 0.900 199 T HN -0.388 8.006 8.240 -0.058 -0.189 0.480 200 K N 3.131 123.479 120.400 -0.086 0.000 2.285 200 K HA -0.027 nan 4.320 nan 0.000 0.255 200 K C -2.058 174.492 176.600 -0.083 0.000 1.000 200 K CA -0.242 55.996 56.287 -0.082 0.000 0.887 200 K CB -0.549 31.907 32.500 -0.075 0.000 0.997 200 K HN -0.847 7.356 8.250 -0.078 0.000 0.510 201 P HA 0.024 nan 4.420 nan 0.000 0.271 201 P C 0.330 177.601 177.300 -0.048 0.000 1.216 201 P CA -0.300 62.765 63.100 -0.058 0.000 0.776 201 P CB 0.618 32.291 31.700 -0.045 0.000 0.881 202 V N 3.642 123.540 119.914 -0.027 0.000 2.226 202 V HA -0.584 nan 4.120 nan 0.000 0.254 202 V C 1.706 177.767 176.094 -0.055 0.000 1.065 202 V CA 4.784 67.075 62.300 -0.014 0.000 1.039 202 V CB -0.646 31.188 31.823 0.019 0.000 0.653 202 V HN 0.693 8.872 8.190 -0.018 0.000 0.450 203 A N -4.372 118.413 122.820 -0.058 0.000 1.986 203 A HA -0.406 nan 4.320 nan 0.000 0.220 203 A C 2.361 179.882 177.584 -0.105 0.000 1.171 203 A CA 3.048 55.032 52.037 -0.087 0.000 0.640 203 A CB -0.667 18.296 19.000 -0.061 0.000 0.811 203 A HN 0.224 8.352 8.150 -0.037 0.000 0.451 204 E N -1.377 118.773 120.200 -0.083 0.000 2.051 204 E HA -0.195 nan 4.350 nan 0.000 0.189 204 E C 2.342 178.883 176.600 -0.098 0.000 0.979 204 E CA 2.597 58.948 56.400 -0.082 0.000 0.803 204 E CB 0.204 29.865 29.700 -0.065 0.000 0.761 204 E HN -0.340 7.832 8.360 -0.068 0.147 0.451 205 V N 0.472 120.326 119.914 -0.099 0.000 2.407 205 V HA -0.416 nan 4.120 nan 0.000 0.248 205 V C 1.713 177.726 176.094 -0.135 0.000 1.055 205 V CA 4.138 66.369 62.300 -0.116 0.000 1.049 205 V CB -1.109 30.657 31.823 -0.096 0.000 0.662 205 V HN 0.112 8.251 8.190 -0.084 0.000 0.455 206 R N -0.179 120.207 120.500 -0.189 0.000 2.103 206 R HA -0.437 nan 4.340 nan 0.000 0.242 206 R C 1.745 177.852 176.300 -0.322 0.000 1.142 206 R CA 4.046 59.905 56.100 -0.400 0.000 0.960 206 R CB -0.273 29.704 30.300 -0.537 0.000 0.858 206 R HN 0.265 8.430 8.270 -0.163 0.007 0.439 207 A N -2.934 119.772 122.820 -0.191 0.000 2.014 207 A HA -0.147 nan 4.320 nan 0.000 0.218 207 A C 2.250 179.810 177.584 -0.040 0.000 1.163 207 A CA 2.659 54.637 52.037 -0.097 0.000 0.652 207 A CB -0.865 18.091 19.000 -0.073 0.000 0.808 207 A HN -0.531 7.411 8.150 -0.175 0.103 0.449 208 D N -0.009 120.356 120.400 -0.058 0.000 2.117 208 D HA -0.208 nan 4.640 nan 0.000 0.198 208 D C 2.331 178.629 176.300 -0.003 0.000 0.982 208 D CA 3.194 57.170 54.000 -0.039 0.000 0.828 208 D CB -0.235 40.517 40.800 -0.080 0.000 0.967 208 D HN -0.596 7.598 8.370 -0.088 0.123 0.464 209 L N -0.400 120.826 121.223 0.005 0.000 1.989 209 L HA -0.473 nan 4.340 nan 0.000 0.211 209 L C 1.949 178.919 176.870 0.166 0.000 1.071 209 L CA 3.664 58.559 54.840 0.090 0.000 0.749 209 L CB -0.163 42.014 42.059 0.195 0.000 0.890 209 L HN 0.149 8.356 8.230 -0.038 0.000 0.431 210 E N -1.566 118.766 120.200 0.221 0.000 2.209 210 E HA -0.349 nan 4.350 nan 0.000 0.196 210 E C 1.956 178.659 176.600 0.172 0.000 0.993 210 E CA 2.762 59.330 56.400 0.280 0.000 0.819 210 E CB -0.334 29.522 29.700 0.261 0.000 0.745 210 E HN -0.309 8.145 8.360 0.156 0.000 0.477 211 K N -2.703 117.762 120.400 0.107 0.000 2.076 211 K HA -0.165 nan 4.320 nan 0.000 0.204 211 K C 1.783 178.443 176.600 0.100 0.000 1.051 211 K CA 2.377 58.715 56.287 0.084 0.000 0.949 211 K CB 0.427 32.956 32.500 0.049 0.000 0.726 211 K HN -0.606 7.546 8.250 0.084 0.149 0.443 212 I N -1.915 118.717 120.570 0.104 0.000 2.252 212 I HA -0.357 nan 4.170 nan 0.000 0.245 212 I C 1.299 177.547 176.117 0.218 0.000 1.102 212 I CA 3.106 64.492 61.300 0.142 0.000 1.385 212 I CB 0.451 38.527 38.000 0.126 0.000 1.064 212 I HN -0.446 7.725 8.210 0.089 0.092 0.414 213 L N -4.514 116.784 121.223 0.124 0.000 2.129 213 L HA 0.014 nan 4.340 nan 0.000 0.200 213 L C 0.548 177.490 176.870 0.120 0.000 1.159 213 L CA 0.949 55.798 54.840 0.015 0.000 0.795 213 L CB 0.795 42.713 42.059 -0.234 0.000 0.951 213 L HN -0.328 7.968 8.230 0.110 0.000 0.463 214 G N 0.000 108.918 108.800 0.197 0.000 5.446 214 G HA2 0.000 nan 3.960 nan 0.000 0.244 214 G HA3 0.000 nan 3.960 nan 0.000 0.244 214 G CA 0.000 45.213 45.100 0.188 0.000 0.502 214 G HN 0.000 8.448 8.290 0.263 0.000 0.925