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 2c9b_1_F DATA FIRST_RESID 14 DATA SEQUENCE DASGVRLAIV ASSWHGKICD ALLDGARKVA AGCGLDDPTV VRVLGAIEIP DATA SEQUENCE VVAQELARNH DAVVALGVVI RGQTPHFDYV CDAVTQGLTR VSLDSSTPIA DATA SEQUENCE NGVLTTNTEE QALDRAGLPT SAEDKGAQAT VAALATALTL RELRAHS 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.298 176.300 -0.003 0.000 2.045 14 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 14 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 15 A N 0.953 123.771 122.820 -0.004 0.000 2.655 15 A HA -0.279 4.041 4.320 -0.000 0.000 0.321 15 A C 1.963 179.547 177.584 0.001 0.000 1.525 15 A CA 1.884 53.920 52.037 -0.002 0.000 1.008 15 A CB -2.182 16.819 19.000 0.001 0.000 0.923 15 A HN 1.070 nan 8.150 nan 0.000 0.461 16 S N -1.615 114.084 115.700 -0.001 0.000 2.406 16 S HA 0.112 4.582 4.470 -0.000 0.000 0.228 16 S C 1.784 176.386 174.600 0.003 0.000 1.020 16 S CA 1.266 59.467 58.200 0.001 0.000 0.965 16 S CB -0.720 62.479 63.200 -0.001 0.000 0.798 16 S HN 1.531 nan 8.310 nan 0.000 0.488 17 G N 1.090 109.889 108.800 -0.002 0.000 2.848 17 G HA2 0.303 4.263 3.960 -0.000 0.000 0.208 17 G HA3 0.303 4.263 3.960 -0.000 0.000 0.208 17 G C 0.228 175.131 174.900 0.004 0.000 1.152 17 G CA -0.070 45.029 45.100 -0.002 0.000 0.789 17 G HN 0.432 nan 8.290 nan 0.000 0.531 18 V N 1.086 121.007 119.914 0.011 0.000 2.498 18 V HA 0.292 4.411 4.120 -0.000 0.000 0.279 18 V C 0.215 176.333 176.094 0.040 0.000 1.048 18 V CA -0.687 61.626 62.300 0.021 0.000 0.967 18 V CB 1.167 33.002 31.823 0.019 0.000 0.988 18 V HN 0.235 nan 8.190 nan 0.000 0.473 19 R N 4.320 124.855 120.500 0.059 0.000 2.204 19 R HA 0.508 4.847 4.340 -0.000 0.000 0.341 19 R C -0.904 175.510 176.300 0.191 0.000 1.035 19 R CA -0.611 55.559 56.100 0.116 0.000 0.887 19 R CB 0.999 31.341 30.300 0.069 0.000 1.114 19 R HN 0.522 nan 8.270 nan 0.000 0.473 20 L N 2.266 123.579 121.223 0.151 0.000 2.317 20 L HA 0.674 5.014 4.340 -0.000 0.000 0.281 20 L C -0.905 175.920 176.870 -0.075 0.000 1.024 20 L CA -0.282 54.586 54.840 0.047 0.000 0.810 20 L CB 1.763 43.832 42.059 0.017 0.000 1.240 20 L HN 0.712 nan 8.230 nan 0.000 0.427 21 A N 5.861 128.523 122.820 -0.264 0.000 2.401 21 A HA 0.862 5.182 4.320 -0.000 0.000 0.310 21 A C -1.141 176.322 177.584 -0.201 0.000 1.075 21 A CA -0.506 51.279 52.037 -0.420 0.000 0.746 21 A CB 1.043 19.474 19.000 -0.949 0.000 1.277 21 A HN 0.655 nan 8.150 nan 0.000 0.425 22 I N 1.689 122.175 120.570 -0.140 0.000 2.466 22 I HA 0.479 4.649 4.170 -0.000 0.000 0.289 22 I C -0.801 175.281 176.117 -0.057 0.000 1.026 22 I CA -0.940 60.315 61.300 -0.076 0.000 1.078 22 I CB 2.016 39.990 38.000 -0.044 0.000 1.249 22 I HN 0.386 nan 8.210 nan 0.000 0.429 23 V N 6.168 126.057 119.914 -0.041 0.000 2.409 23 V HA 0.889 5.009 4.120 -0.000 0.000 0.291 23 V C -0.547 175.545 176.094 -0.004 0.000 1.020 23 V CA -0.076 62.211 62.300 -0.021 0.000 0.848 23 V CB 1.457 33.267 31.823 -0.021 0.000 0.990 23 V HN 0.830 nan 8.190 nan 0.000 0.430 24 A N 5.098 127.923 122.820 0.008 0.000 2.356 24 A HA 0.852 5.172 4.320 -0.000 0.000 0.310 24 A C 0.016 177.624 177.584 0.040 0.000 1.075 24 A CA -0.082 51.969 52.037 0.023 0.000 0.746 24 A CB 1.751 20.766 19.000 0.024 0.000 1.221 24 A HN 1.402 nan 8.150 nan 0.000 0.443 25 S N 1.367 117.101 115.700 0.057 0.000 2.655 25 S HA 0.497 4.967 4.470 -0.000 0.000 0.265 25 S C 0.674 175.340 174.600 0.111 0.000 1.240 25 S CA 0.291 58.543 58.200 0.086 0.000 0.986 25 S CB 1.298 64.557 63.200 0.098 0.000 0.985 25 S HN 0.656 nan 8.310 nan 0.000 0.562 26 S N -1.154 114.630 115.700 0.140 0.000 2.514 26 S HA 0.169 4.639 4.470 -0.000 0.000 0.223 26 S C 0.226 174.912 174.600 0.143 0.000 1.046 26 S CA -0.617 57.651 58.200 0.114 0.000 0.914 26 S CB -0.223 63.019 63.200 0.069 0.000 0.807 26 S HN 0.745 nan 8.310 nan 0.000 0.497 27 W N 5.119 126.416 121.300 -0.006 0.000 2.476 27 W HA -0.072 4.587 4.660 -0.000 0.000 0.338 27 W C -0.125 176.381 176.519 -0.021 0.000 1.328 27 W CA 1.270 58.569 57.345 -0.077 0.000 1.300 27 W CB -0.376 29.050 29.460 -0.057 0.000 1.252 27 W HN 0.507 nan 8.180 nan 0.000 0.568 28 H N 2.501 121.629 119.070 0.096 0.000 2.904 28 H HA -0.158 4.398 4.556 -0.001 0.000 0.333 28 H C 1.379 176.744 175.328 0.061 0.000 1.271 28 H CA 0.804 56.907 56.048 0.092 0.000 1.183 28 H CB -1.652 28.217 29.762 0.179 0.000 1.519 28 H HN 0.699 nan 8.280 nan 0.000 0.441 29 G N 0.943 109.788 108.800 0.076 0.000 2.574 29 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.220 29 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.220 29 G C 1.630 176.567 174.900 0.062 0.000 1.173 29 G CA 1.320 46.452 45.100 0.053 0.000 0.772 29 G HN 0.510 nan 8.290 nan 0.000 0.585 30 K N 0.062 120.498 120.400 0.059 0.000 2.032 30 K HA -0.035 4.285 4.320 -0.000 0.000 0.209 30 K C 2.584 179.215 176.600 0.052 0.000 1.048 30 K CA 1.360 57.675 56.287 0.046 0.000 0.927 30 K CB -0.263 32.260 32.500 0.039 0.000 0.712 30 K HN 0.451 nan 8.250 nan 0.000 0.441 31 I N 0.507 121.119 120.570 0.071 0.000 2.394 31 I HA -0.296 3.874 4.170 -0.000 0.000 0.251 31 I C 2.304 178.458 176.117 0.062 0.000 1.136 31 I CA 0.590 61.926 61.300 0.060 0.000 1.425 31 I CB -0.320 37.715 38.000 0.058 0.000 1.079 31 I HN 0.260 nan 8.210 nan 0.000 0.425 32 C N 0.737 120.085 119.300 0.080 0.000 2.450 32 C HA -0.095 4.364 4.460 -0.000 0.000 0.279 32 C C 2.377 177.395 174.990 0.047 0.000 1.335 32 C CA 0.422 59.483 59.018 0.071 0.000 1.749 32 C CB -0.912 26.882 27.740 0.090 0.000 1.963 32 C HN 0.512 nan 8.230 nan 0.000 0.501 33 D N 1.373 121.798 120.400 0.041 0.000 2.178 33 D HA -0.055 4.584 4.640 -0.000 0.000 0.202 33 D C 2.259 178.573 176.300 0.023 0.000 0.974 33 D CA 1.571 55.588 54.000 0.029 0.000 0.841 33 D CB -0.392 40.422 40.800 0.024 0.000 0.953 33 D HN 0.520 nan 8.370 nan 0.000 0.478 34 A N 0.595 123.430 122.820 0.025 0.000 1.929 34 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 34 A C 2.355 179.949 177.584 0.018 0.000 1.176 34 A CA 0.562 52.611 52.037 0.019 0.000 0.628 34 A CB -0.621 18.390 19.000 0.019 0.000 0.816 34 A HN 0.159 nan 8.150 nan 0.000 0.444 35 L N -1.049 120.188 121.223 0.022 0.000 2.093 35 L HA -0.146 4.193 4.340 -0.000 0.000 0.208 35 L C 2.498 179.378 176.870 0.015 0.000 1.085 35 L CA 0.983 55.835 54.840 0.020 0.000 0.755 35 L CB -0.395 41.679 42.059 0.026 0.000 0.904 35 L HN 0.442 nan 8.230 nan 0.000 0.435 36 L N 0.068 121.301 121.223 0.017 0.000 2.141 36 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 36 L C 1.967 178.842 176.870 0.009 0.000 1.094 36 L CA 1.831 56.678 54.840 0.012 0.000 0.763 36 L CB -0.483 41.585 42.059 0.014 0.000 0.908 36 L HN 0.216 nan 8.230 nan 0.000 0.437 37 D N -1.083 119.323 120.400 0.011 0.000 2.117 37 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 37 D C 2.176 178.480 176.300 0.007 0.000 0.982 37 D CA 1.307 55.312 54.000 0.009 0.000 0.828 37 D CB -0.300 40.506 40.800 0.010 0.000 0.967 37 D HN 0.357 nan 8.370 nan 0.000 0.464 38 G N -0.038 108.766 108.800 0.007 0.000 2.408 38 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 38 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 38 G C 1.671 176.574 174.900 0.004 0.000 1.150 38 G CA 0.996 46.099 45.100 0.006 0.000 0.776 38 G HN 0.417 nan 8.290 nan 0.000 0.542 39 A N 0.846 123.668 122.820 0.004 0.000 1.873 39 A HA 0.061 4.380 4.320 -0.000 0.000 0.215 39 A C 2.423 180.007 177.584 0.001 0.000 1.186 39 A CA 1.439 53.477 52.037 0.001 0.000 0.616 39 A CB -0.370 18.629 19.000 -0.001 0.000 0.823 39 A HN 0.318 nan 8.150 nan 0.000 0.442 40 R N -0.310 120.191 120.500 0.002 0.000 2.096 40 R HA -0.113 4.226 4.340 -0.000 0.000 0.235 40 R C 2.159 178.461 176.300 0.003 0.000 1.127 40 R CA 1.691 57.792 56.100 0.002 0.000 0.968 40 R CB -0.243 30.059 30.300 0.004 0.000 0.861 40 R HN 0.484 nan 8.270 nan 0.000 0.440 41 K N -0.004 120.398 120.400 0.003 0.000 2.097 41 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 41 K C 1.972 178.574 176.600 0.003 0.000 1.050 41 K CA 0.928 57.217 56.287 0.004 0.000 0.938 41 K CB 0.098 32.600 32.500 0.004 0.000 0.718 41 K HN -0.019 nan 8.250 nan 0.000 0.442 42 V N 1.089 121.004 119.914 0.003 0.000 2.427 42 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 42 V C 2.230 178.326 176.094 0.002 0.000 1.051 42 V CA 1.900 64.201 62.300 0.002 0.000 1.048 42 V CB -0.474 31.350 31.823 0.002 0.000 0.666 42 V HN 0.341 nan 8.190 nan 0.000 0.456 43 A N 0.223 123.045 122.820 0.003 0.000 1.877 43 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 43 A C 2.429 180.016 177.584 0.005 0.000 1.186 43 A CA 2.154 54.193 52.037 0.004 0.000 0.620 43 A CB -0.816 18.186 19.000 0.004 0.000 0.822 43 A HN 0.563 nan 8.150 nan 0.000 0.443 44 A N -0.679 122.144 122.820 0.004 0.000 1.933 44 A HA 0.147 4.466 4.320 -0.000 0.000 0.218 44 A C 2.310 179.897 177.584 0.004 0.000 1.175 44 A CA 1.779 53.819 52.037 0.005 0.000 0.628 44 A CB -1.211 17.792 19.000 0.004 0.000 0.814 44 A HN 0.785 nan 8.150 nan 0.000 0.444 45 G N -1.965 106.837 108.800 0.003 0.000 2.598 45 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.215 45 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.215 45 G C 0.929 175.830 174.900 0.002 0.000 1.131 45 G CA 1.185 46.286 45.100 0.003 0.000 0.785 45 G HN 0.503 nan 8.290 nan 0.000 0.539 46 C N 0.547 119.848 119.300 0.003 0.000 2.778 46 C HA 0.571 5.031 4.460 -0.000 0.000 0.294 46 C C 1.769 176.761 174.990 0.003 0.000 1.331 46 C CA -0.286 58.734 59.018 0.003 0.000 1.741 46 C CB -0.825 26.916 27.740 0.003 0.000 2.106 46 C HN 0.717 nan 8.230 nan 0.000 0.603 47 G N 1.292 110.095 108.800 0.004 0.000 2.182 47 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.248 47 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.248 47 G C -0.433 174.471 174.900 0.007 0.000 1.042 47 G CA -0.096 45.006 45.100 0.004 0.000 0.775 47 G HN 0.486 nan 8.290 nan 0.000 0.501 48 L N 0.297 121.525 121.223 0.008 0.000 2.384 48 L HA 0.463 4.802 4.340 -0.000 0.000 0.261 48 L C 0.731 177.608 176.870 0.011 0.000 1.024 48 L CA -0.552 54.295 54.840 0.012 0.000 0.899 48 L CB 1.502 43.569 42.059 0.014 0.000 1.243 48 L HN 0.032 nan 8.230 nan 0.000 0.449 49 D N 0.301 120.708 120.400 0.011 0.000 2.144 49 D HA -0.108 4.531 4.640 -0.000 0.000 0.200 49 D C 0.473 176.780 176.300 0.012 0.000 0.978 49 D CA 1.384 55.390 54.000 0.010 0.000 0.833 49 D CB 0.256 41.062 40.800 0.009 0.000 0.961 49 D HN 0.394 nan 8.370 nan 0.000 0.470 50 D N 0.119 120.529 120.400 0.017 0.000 2.363 50 D HA 0.187 4.827 4.640 -0.000 0.000 0.258 50 D C -2.577 173.741 176.300 0.030 0.000 1.259 50 D CA -1.853 52.159 54.000 0.020 0.000 0.921 50 D CB 0.818 41.630 40.800 0.021 0.000 1.201 50 D HN -0.104 nan 8.370 nan 0.000 0.524 51 P HA 0.310 nan 4.420 nan 0.000 0.279 51 P C -0.382 176.931 177.300 0.021 0.000 1.252 51 P CA -0.450 62.666 63.100 0.027 0.000 0.811 51 P CB 0.756 32.459 31.700 0.004 0.000 1.035 52 T N 0.763 115.328 114.554 0.019 0.000 2.769 52 T HA 0.244 4.593 4.350 -0.000 0.000 0.293 52 T C 0.211 174.885 174.700 -0.044 0.000 0.931 52 T CA -0.172 61.933 62.100 0.007 0.000 1.139 52 T CB -0.122 68.766 68.868 0.034 0.000 0.881 52 T HN 0.117 nan 8.240 nan 0.000 0.532 53 V N 4.988 124.893 119.914 -0.015 0.000 2.384 53 V HA 0.495 4.615 4.120 -0.000 0.000 0.287 53 V C -0.063 176.026 176.094 -0.007 0.000 1.020 53 V CA -0.705 61.585 62.300 -0.017 0.000 0.850 53 V CB 1.663 33.482 31.823 -0.006 0.000 0.987 53 V HN 0.669 nan 8.190 nan 0.000 0.436 54 V N 5.677 125.583 119.914 -0.012 0.000 2.656 54 V HA 0.653 4.772 4.120 -0.000 0.000 0.307 54 V C -0.418 175.679 176.094 0.005 0.000 1.051 54 V CA -0.908 61.392 62.300 -0.001 0.000 0.893 54 V CB 2.365 34.186 31.823 -0.003 0.000 0.999 54 V HN 0.755 nan 8.190 nan 0.000 0.426 55 R N 2.845 123.353 120.500 0.013 0.000 2.460 55 R HA 0.775 5.115 4.340 -0.000 0.000 0.303 55 R C -0.567 175.749 176.300 0.027 0.000 0.968 55 R CA -0.449 55.664 56.100 0.021 0.000 0.889 55 R CB 1.832 32.145 30.300 0.023 0.000 1.123 55 R HN 0.644 nan 8.270 nan 0.000 0.455 56 V N -0.202 119.734 119.914 0.037 0.000 3.158 56 V HA 0.442 4.562 4.120 -0.000 0.000 0.315 56 V C 0.896 177.033 176.094 0.071 0.000 1.148 56 V CA -0.943 61.384 62.300 0.046 0.000 1.042 56 V CB 1.511 33.358 31.823 0.039 0.000 1.101 56 V HN 0.589 nan 8.190 nan 0.000 0.448 57 L N 1.115 122.392 121.223 0.090 0.000 2.130 57 L HA 0.663 5.003 4.340 -0.000 0.000 0.200 57 L C 1.042 178.044 176.870 0.220 0.000 1.075 57 L CA 2.075 57.001 54.840 0.144 0.000 0.768 57 L CB -0.356 41.790 42.059 0.145 0.000 0.933 57 L HN 1.025 nan 8.230 nan 0.000 0.451 58 G N -2.814 106.078 108.800 0.153 0.000 2.600 58 G HA2 0.491 4.451 3.960 -0.000 0.000 0.303 58 G HA3 0.491 4.451 3.960 -0.000 0.000 0.303 58 G C 0.209 175.119 174.900 0.016 0.000 1.253 58 G CA -0.102 45.051 45.100 0.089 0.000 0.974 58 G HN 0.268 nan 8.290 nan 0.000 0.483 59 A N 0.109 122.902 122.820 -0.045 0.000 2.066 59 A HA 0.094 4.414 4.320 -0.000 0.000 0.218 59 A C 2.049 179.596 177.584 -0.061 0.000 1.157 59 A CA 0.826 52.833 52.037 -0.050 0.000 0.670 59 A CB -0.287 18.666 19.000 -0.078 0.000 0.804 59 A HN 0.488 nan 8.150 nan 0.000 0.453 60 I N -0.111 120.414 120.570 -0.074 0.000 2.493 60 I HA -0.130 4.039 4.170 -0.000 0.000 0.254 60 I C 1.607 177.706 176.117 -0.029 0.000 1.160 60 I CA 1.229 62.493 61.300 -0.059 0.000 1.445 60 I CB -1.299 36.664 38.000 -0.061 0.000 1.086 60 I HN 0.300 nan 8.210 nan 0.000 0.433 61 E N 0.510 120.702 120.200 -0.013 0.000 2.489 61 E HA 0.077 4.427 4.350 -0.000 0.000 0.193 61 E C 2.162 178.762 176.600 0.001 0.000 1.057 61 E CA 0.105 56.506 56.400 0.002 0.000 0.866 61 E CB -0.014 29.697 29.700 0.019 0.000 0.916 61 E HN 0.420 nan 8.360 nan 0.000 0.500 62 I N 1.112 121.678 120.570 -0.006 0.000 2.163 62 I HA -0.169 4.001 4.170 -0.000 0.000 0.240 62 I C -0.779 175.333 176.117 -0.009 0.000 1.081 62 I CA 0.989 62.285 61.300 -0.006 0.000 1.353 62 I CB -1.161 36.832 38.000 -0.011 0.000 1.054 62 I HN 0.095 nan 8.210 nan 0.000 0.407 63 P HA -0.182 nan 4.420 nan 0.000 0.215 63 P C 1.981 179.278 177.300 -0.005 0.000 1.157 63 P CA 1.234 64.327 63.100 -0.012 0.000 0.874 63 P CB -0.021 31.669 31.700 -0.016 0.000 0.790 64 V N -0.597 119.315 119.914 -0.003 0.000 2.594 64 V HA -0.161 3.959 4.120 -0.000 0.000 0.253 64 V C 2.042 178.139 176.094 0.005 0.000 1.069 64 V CA 1.677 63.978 62.300 0.001 0.000 1.082 64 V CB -0.678 31.146 31.823 0.002 0.000 0.680 64 V HN -0.084 nan 8.190 nan 0.000 0.469 65 V N -0.123 119.794 119.914 0.005 0.000 2.535 65 V HA 0.024 4.144 4.120 -0.000 0.000 0.246 65 V C 2.647 178.744 176.094 0.005 0.000 1.045 65 V CA 1.423 63.727 62.300 0.007 0.000 1.058 65 V CB -0.639 31.187 31.823 0.006 0.000 0.689 65 V HN 0.570 nan 8.190 nan 0.000 0.461 66 A N -0.727 122.093 122.820 -0.001 0.000 2.015 66 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 66 A C 2.208 179.798 177.584 0.009 0.000 1.163 66 A CA 1.701 53.736 52.037 -0.003 0.000 0.646 66 A CB -0.435 18.559 19.000 -0.010 0.000 0.806 66 A HN 0.553 nan 8.150 nan 0.000 0.448 67 Q N -0.668 119.138 119.800 0.010 0.000 2.119 67 Q HA -0.234 4.106 4.340 -0.000 0.000 0.201 67 Q C 1.973 177.987 176.000 0.024 0.000 0.972 67 Q CA 1.880 57.691 55.803 0.014 0.000 0.847 67 Q CB -0.057 28.687 28.738 0.009 0.000 0.903 67 Q HN 0.707 nan 8.270 nan 0.000 0.433 68 E N 0.196 120.412 120.200 0.026 0.000 2.112 68 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 68 E C 1.850 178.488 176.600 0.063 0.000 0.979 68 E CA 0.694 57.115 56.400 0.036 0.000 0.814 68 E CB -0.097 29.621 29.700 0.031 0.000 0.762 68 E HN 0.372 nan 8.360 nan 0.000 0.460 69 L N -0.187 121.077 121.223 0.068 0.000 2.376 69 L HA 0.059 4.399 4.340 -0.000 0.000 0.219 69 L C 2.101 179.089 176.870 0.197 0.000 1.133 69 L CA 0.705 55.624 54.840 0.131 0.000 0.816 69 L CB -0.212 41.853 42.059 0.011 0.000 0.933 69 L HN 0.173 nan 8.230 nan 0.000 0.449 70 A N -0.063 122.819 122.820 0.102 0.000 2.167 70 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 70 A C 2.240 179.869 177.584 0.076 0.000 1.151 70 A CA 0.488 52.580 52.037 0.090 0.000 0.735 70 A CB -0.276 18.753 19.000 0.048 0.000 0.802 70 A HN 0.330 nan 8.150 nan 0.000 0.467 71 R N 0.161 120.700 120.500 0.065 0.000 2.193 71 R HA -0.037 4.303 4.340 -0.000 0.000 0.213 71 R C 0.531 176.830 176.300 -0.002 0.000 1.055 71 R CA 1.339 57.455 56.100 0.028 0.000 0.995 71 R CB -0.232 30.081 30.300 0.021 0.000 0.893 71 R HN 0.900 nan 8.270 nan 0.000 0.459 72 N N -0.758 117.927 118.700 -0.025 0.000 2.598 72 N HA 0.084 4.824 4.740 -0.000 0.000 0.295 72 N C -1.150 174.140 175.510 -0.367 0.000 1.729 72 N CA -0.450 52.505 53.050 -0.158 0.000 0.877 72 N CB 0.451 38.829 38.487 -0.180 0.000 1.405 72 N HN 0.050 nan 8.380 nan 0.000 0.491 73 H N -0.946 118.126 119.070 0.004 0.000 2.961 73 H HA 0.294 4.850 4.556 -0.000 0.000 0.371 73 H C -0.367 174.964 175.328 0.003 0.000 1.190 73 H CA -0.829 55.221 56.048 0.003 0.000 1.138 73 H CB 1.936 31.700 29.762 0.003 0.000 1.816 73 H HN 0.058 nan 8.280 nan 0.000 0.551 74 D N 0.558 121.042 120.400 0.140 0.000 2.305 74 D HA 0.214 4.854 4.640 -0.000 0.000 0.206 74 D C 0.061 176.399 176.300 0.063 0.000 0.974 74 D CA 0.675 54.720 54.000 0.075 0.000 0.871 74 D CB 0.712 41.542 40.800 0.051 0.000 0.947 74 D HN 0.471 nan 8.370 nan 0.000 0.516 75 A N 0.396 123.257 122.820 0.070 0.000 2.517 75 A HA 0.536 4.856 4.320 -0.000 0.000 0.297 75 A C -1.165 176.415 177.584 -0.007 0.000 1.050 75 A CA -0.571 51.483 52.037 0.028 0.000 0.694 75 A CB 1.767 20.777 19.000 0.017 0.000 1.277 75 A HN -0.104 nan 8.150 nan 0.000 0.400 76 V N 1.730 121.632 119.914 -0.020 0.000 2.540 76 V HA 0.580 4.699 4.120 -0.000 0.000 0.302 76 V C -0.434 175.638 176.094 -0.037 0.000 1.035 76 V CA -0.668 61.601 62.300 -0.053 0.000 0.873 76 V CB 1.748 33.542 31.823 -0.048 0.000 0.992 76 V HN 0.706 nan 8.190 nan 0.000 0.428 77 V N 3.747 123.634 119.914 -0.045 0.000 2.357 77 V HA 0.717 4.837 4.120 -0.000 0.000 0.284 77 V C 0.449 176.527 176.094 -0.027 0.000 1.018 77 V CA -0.474 61.808 62.300 -0.029 0.000 0.841 77 V CB 1.526 33.334 31.823 -0.025 0.000 0.991 77 V HN 1.004 nan 8.190 nan 0.000 0.437 78 A N 6.927 129.736 122.820 -0.019 0.000 2.274 78 A HA 0.870 5.190 4.320 -0.000 0.000 0.309 78 A C -0.714 176.867 177.584 -0.006 0.000 1.226 78 A CA -0.354 51.675 52.037 -0.014 0.000 0.853 78 A CB 0.391 19.382 19.000 -0.015 0.000 1.146 78 A HN 0.805 nan 8.150 nan 0.000 0.518 79 L N 2.308 123.532 121.223 0.002 0.000 2.386 79 L HA 0.861 5.200 4.340 -0.000 0.000 0.271 79 L C 0.466 177.353 176.870 0.028 0.000 0.993 79 L CA -0.372 54.476 54.840 0.013 0.000 0.819 79 L CB 2.538 44.606 42.059 0.015 0.000 1.294 79 L HN 0.959 nan 8.230 nan 0.000 0.414 80 G N 1.300 110.122 108.800 0.037 0.000 2.441 80 G HA2 0.558 4.517 3.960 -0.000 0.000 0.294 80 G HA3 0.558 4.517 3.960 -0.000 0.000 0.294 80 G C -2.159 172.785 174.900 0.074 0.000 1.393 80 G CA -0.474 44.664 45.100 0.064 0.000 0.796 80 G HN 0.285 nan 8.290 nan 0.000 0.494 81 V N -0.065 119.923 119.914 0.123 0.000 2.569 81 V HA 0.637 4.757 4.120 -0.000 0.000 0.301 81 V C -0.530 175.667 176.094 0.172 0.000 1.044 81 V CA -0.708 61.666 62.300 0.124 0.000 0.874 81 V CB 1.553 33.452 31.823 0.128 0.000 1.002 81 V HN 0.733 nan 8.190 nan 0.000 0.424 82 V N 6.291 126.272 119.914 0.111 0.000 2.407 82 V HA 0.562 4.682 4.120 -0.000 0.000 0.291 82 V C -0.308 175.934 176.094 0.246 0.000 1.018 82 V CA -0.328 62.062 62.300 0.150 0.000 0.842 82 V CB 1.747 33.578 31.823 0.012 0.000 0.996 82 V HN 0.717 nan 8.190 nan 0.000 0.426 83 I N 4.031 124.740 120.570 0.231 0.000 2.493 83 I HA 0.543 4.713 4.170 -0.000 0.000 0.298 83 I C 0.384 176.589 176.117 0.147 0.000 0.998 83 I CA -0.760 60.608 61.300 0.113 0.000 1.137 83 I CB 1.789 39.750 38.000 -0.064 0.000 1.310 83 I HN 0.541 nan 8.210 nan 0.000 0.445 84 R N 3.344 123.727 120.500 -0.197 0.000 2.442 84 R HA 0.372 4.712 4.340 -0.000 0.000 0.291 84 R C 0.236 176.502 176.300 -0.055 0.000 1.069 84 R CA 0.182 56.085 56.100 -0.328 0.000 1.022 84 R CB 0.758 30.636 30.300 -0.704 0.000 0.976 84 R HN 0.913 nan 8.270 nan 0.000 0.443 85 G N 1.777 110.608 108.800 0.052 0.000 3.134 85 G HA2 0.047 4.007 3.960 -0.000 0.000 0.158 85 G HA3 0.047 4.007 3.960 -0.000 0.000 0.158 85 G C -0.061 174.867 174.900 0.046 0.000 1.334 85 G CA -0.256 44.892 45.100 0.080 0.000 1.001 85 G HN 0.675 nan 8.290 nan 0.000 0.600 86 Q N -0.549 119.291 119.800 0.068 0.000 2.317 86 Q HA 0.164 4.504 4.340 -0.000 0.000 0.220 86 Q C 0.633 176.673 176.000 0.066 0.000 0.873 86 Q CA 0.388 56.221 55.803 0.050 0.000 0.936 86 Q CB 0.869 29.633 28.738 0.043 0.000 1.105 86 Q HN 0.529 nan 8.270 nan 0.000 0.520 87 T N -2.653 111.963 114.554 0.104 0.000 2.942 87 T HA 0.363 4.713 4.350 -0.000 0.000 0.289 87 T C -2.324 172.483 174.700 0.178 0.000 1.044 87 T CA -2.042 60.136 62.100 0.130 0.000 1.023 87 T CB 1.523 70.472 68.868 0.135 0.000 1.123 87 T HN -0.275 nan 8.240 nan 0.000 0.512 88 P HA 0.017 nan 4.420 nan 0.000 0.236 88 P C 1.017 178.477 177.300 0.267 0.000 1.172 88 P CA 0.607 63.831 63.100 0.207 0.000 0.759 88 P CB -0.294 31.568 31.700 0.271 0.000 0.843 89 H N -0.847 118.356 119.070 0.220 0.000 2.431 89 H HA -0.212 4.344 4.556 -0.000 0.000 0.297 89 H C 1.667 177.083 175.328 0.147 0.000 1.115 89 H CA 1.480 57.657 56.048 0.213 0.000 1.277 89 H CB -0.845 28.998 29.762 0.134 0.000 1.372 89 H HN 0.088 nan 8.280 nan 0.000 0.516 90 F N 1.390 121.313 119.950 -0.045 0.000 2.065 90 F HA -0.266 4.261 4.527 0.000 0.000 0.298 90 F C 1.985 177.651 175.800 -0.224 0.000 1.112 90 F CA 2.183 60.104 58.000 -0.132 0.000 1.212 90 F CB -0.423 38.542 39.000 -0.059 0.000 0.975 90 F HN 0.216 nan 8.300 nan 0.000 0.476 91 D N -0.617 119.601 120.400 -0.303 0.000 2.123 91 D HA -0.238 4.401 4.640 -0.000 0.000 0.196 91 D C 2.067 177.992 176.300 -0.625 0.000 0.992 91 D CA 1.929 55.595 54.000 -0.556 0.000 0.833 91 D CB -0.731 39.656 40.800 -0.689 0.000 0.954 91 D HN 0.425 nan 8.370 nan 0.000 0.455 92 Y N 0.292 120.450 120.300 -0.236 0.000 2.475 92 Y HA 0.018 4.567 4.550 -0.001 0.000 0.289 92 Y C 2.449 178.177 175.900 -0.287 0.000 1.121 92 Y CA -0.025 57.946 58.100 -0.215 0.000 1.257 92 Y CB -0.450 37.923 38.460 -0.144 0.000 1.026 92 Y HN -0.183 nan 8.280 nan 0.000 0.555 93 V N -1.508 118.212 119.914 -0.322 0.000 2.358 93 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 93 V C 2.166 178.073 176.094 -0.313 0.000 1.047 93 V CA 1.721 63.808 62.300 -0.355 0.000 1.035 93 V CB -0.751 30.783 31.823 -0.481 0.000 0.658 93 V HN 0.506 nan 8.190 nan 0.000 0.452 94 C N -0.277 118.768 119.300 -0.425 0.000 2.457 94 C HA -0.096 4.363 4.460 -0.000 0.000 0.278 94 C C 2.498 177.342 174.990 -0.243 0.000 1.309 94 C CA 0.413 59.205 59.018 -0.377 0.000 1.735 94 C CB -0.955 26.445 27.740 -0.566 0.000 1.992 94 C HN 0.580 nan 8.230 nan 0.000 0.493 95 D N 1.191 121.459 120.400 -0.221 0.000 2.123 95 D HA -0.097 4.543 4.640 -0.000 0.000 0.196 95 D C 2.304 178.553 176.300 -0.086 0.000 0.992 95 D CA 1.759 55.681 54.000 -0.129 0.000 0.833 95 D CB -0.432 40.315 40.800 -0.087 0.000 0.954 95 D HN 0.488 nan 8.370 nan 0.000 0.455 96 A N 0.533 123.302 122.820 -0.085 0.000 1.902 96 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 96 A C 2.560 180.103 177.584 -0.069 0.000 1.181 96 A CA 1.156 53.154 52.037 -0.064 0.000 0.623 96 A CB -0.719 18.242 19.000 -0.064 0.000 0.818 96 A HN 0.144 nan 8.150 nan 0.000 0.443 97 V N -0.217 119.641 119.914 -0.092 0.000 2.295 97 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 97 V C 2.757 178.812 176.094 -0.064 0.000 1.049 97 V CA 2.529 64.781 62.300 -0.080 0.000 1.024 97 V CB -1.290 30.474 31.823 -0.098 0.000 0.648 97 V HN 0.623 nan 8.190 nan 0.000 0.447 98 T N -0.413 114.097 114.554 -0.073 0.000 2.580 98 T HA -0.319 4.031 4.350 -0.000 0.000 0.265 98 T C 1.928 176.603 174.700 -0.041 0.000 1.063 98 T CA 2.104 64.170 62.100 -0.057 0.000 1.170 98 T CB -0.366 68.464 68.868 -0.063 0.000 0.863 98 T HN 0.535 nan 8.240 nan 0.000 0.418 99 Q N 0.158 119.935 119.800 -0.039 0.000 2.096 99 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 99 Q C 2.716 178.701 176.000 -0.024 0.000 0.982 99 Q CA 1.494 57.280 55.803 -0.028 0.000 0.850 99 Q CB -0.550 28.174 28.738 -0.024 0.000 0.901 99 Q HN 0.627 nan 8.270 nan 0.000 0.422 100 G N 0.702 109.485 108.800 -0.028 0.000 2.404 100 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.215 100 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.215 100 G C 1.384 176.272 174.900 -0.020 0.000 1.174 100 G CA 0.508 45.594 45.100 -0.023 0.000 0.780 100 G HN 0.169 nan 8.290 nan 0.000 0.537 101 L N 0.389 121.598 121.223 -0.024 0.000 2.093 101 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 101 L C 3.163 180.024 176.870 -0.015 0.000 1.085 101 L CA 1.456 56.284 54.840 -0.019 0.000 0.755 101 L CB -0.679 41.366 42.059 -0.023 0.000 0.904 101 L HN 0.185 nan 8.230 nan 0.000 0.435 102 T N -0.919 113.625 114.554 -0.017 0.000 2.821 102 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 102 T C 1.992 176.686 174.700 -0.009 0.000 1.046 102 T CA 1.107 63.199 62.100 -0.013 0.000 1.139 102 T CB -0.163 68.696 68.868 -0.015 0.000 0.871 102 T HN 0.265 nan 8.240 nan 0.000 0.454 103 R N 0.774 121.268 120.500 -0.010 0.000 2.081 103 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 103 R C 2.294 178.592 176.300 -0.004 0.000 1.131 103 R CA 1.166 57.262 56.100 -0.007 0.000 0.960 103 R CB -0.559 29.737 30.300 -0.008 0.000 0.856 103 R HN 0.212 nan 8.270 nan 0.000 0.436 104 V N 1.303 121.214 119.914 -0.004 0.000 2.332 104 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 104 V C 2.499 178.595 176.094 0.002 0.000 1.055 104 V CA 2.177 64.477 62.300 -0.001 0.000 1.038 104 V CB -0.500 31.322 31.823 -0.001 0.000 0.651 104 V HN 0.636 nan 8.190 nan 0.000 0.450 105 S N 0.074 115.774 115.700 -0.000 0.000 2.382 105 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 105 S C 1.900 176.503 174.600 0.003 0.000 1.027 105 S CA 1.636 59.837 58.200 0.002 0.000 0.991 105 S CB -0.548 62.652 63.200 -0.001 0.000 0.823 105 S HN 0.540 nan 8.310 nan 0.000 0.469 106 L N 0.834 122.058 121.223 0.001 0.000 2.209 106 L HA 0.088 4.428 4.340 -0.000 0.000 0.207 106 L C 2.201 179.072 176.870 0.003 0.000 1.094 106 L CA 0.967 55.808 54.840 0.002 0.000 0.790 106 L CB -0.657 41.402 42.059 -0.000 0.000 0.932 106 L HN 0.180 nan 8.230 nan 0.000 0.447 107 D N 0.148 120.549 120.400 0.003 0.000 2.178 107 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 107 D C 2.090 178.393 176.300 0.006 0.000 0.980 107 D CA 1.689 55.691 54.000 0.004 0.000 0.842 107 D CB 0.110 40.912 40.800 0.003 0.000 0.948 107 D HN 0.310 nan 8.370 nan 0.000 0.472 108 S N -1.960 113.745 115.700 0.008 0.000 2.603 108 S HA 0.179 4.649 4.470 -0.000 0.000 0.232 108 S C 0.496 175.104 174.600 0.013 0.000 1.016 108 S CA -0.080 58.127 58.200 0.012 0.000 0.976 108 S CB 0.444 63.654 63.200 0.016 0.000 0.921 108 S HN -0.071 nan 8.310 nan 0.000 0.516 109 S N 1.222 116.928 115.700 0.011 0.000 3.559 109 S HA -0.122 4.348 4.470 -0.000 0.000 0.369 109 S C -0.139 174.470 174.600 0.015 0.000 0.987 109 S CA 1.056 59.263 58.200 0.011 0.000 1.187 109 S CB -2.139 61.068 63.200 0.011 0.000 0.914 109 S HN 0.808 nan 8.310 nan 0.000 0.480 110 T N 2.092 116.655 114.554 0.016 0.000 2.848 110 T HA 0.488 4.838 4.350 -0.000 0.000 0.285 110 T C -2.907 171.801 174.700 0.014 0.000 0.995 110 T CA -1.529 60.583 62.100 0.020 0.000 0.970 110 T CB 1.926 70.811 68.868 0.028 0.000 0.976 110 T HN -0.195 nan 8.240 nan 0.000 0.441 111 P HA 0.173 nan 4.420 nan 0.000 0.265 111 P C -0.684 176.618 177.300 0.003 0.000 1.222 111 P CA -0.259 62.846 63.100 0.007 0.000 0.767 111 P CB 0.055 31.760 31.700 0.008 0.000 0.801 112 I N 2.994 123.563 120.570 -0.001 0.000 2.328 112 I HA 0.394 4.564 4.170 -0.000 0.000 0.287 112 I C 0.647 176.759 176.117 -0.009 0.000 1.012 112 I CA -1.321 59.975 61.300 -0.006 0.000 1.195 112 I CB 0.673 38.669 38.000 -0.007 0.000 1.350 112 I HN 0.243 nan 8.210 nan 0.000 0.464 113 A N 5.492 128.306 122.820 -0.010 0.000 2.331 113 A HA 0.339 4.659 4.320 -0.000 0.000 0.283 113 A C 0.218 177.795 177.584 -0.012 0.000 1.142 113 A CA -0.464 51.567 52.037 -0.010 0.000 0.812 113 A CB 0.068 19.063 19.000 -0.008 0.000 1.074 113 A HN 0.797 nan 8.150 nan 0.000 0.497 114 N N 1.760 120.453 118.700 -0.011 0.000 2.462 114 N HA 0.436 5.176 4.740 -0.000 0.000 0.242 114 N C 0.508 176.013 175.510 -0.009 0.000 1.010 114 N CA 0.039 53.081 53.050 -0.013 0.000 0.939 114 N CB 0.555 39.031 38.487 -0.017 0.000 1.127 114 N HN 0.681 nan 8.380 nan 0.000 0.509 115 G N 2.542 111.338 108.800 -0.007 0.000 4.222 115 G HA2 0.209 4.169 3.960 -0.000 0.000 0.301 115 G HA3 0.209 4.169 3.960 -0.000 0.000 0.301 115 G C -0.426 174.476 174.900 0.004 0.000 1.171 115 G CA -0.129 44.970 45.100 -0.001 0.000 0.937 115 G HN 0.388 nan 8.290 nan 0.000 0.557 116 V N 1.833 121.746 119.914 -0.002 0.000 2.370 116 V HA 0.339 4.459 4.120 -0.000 0.000 0.279 116 V C 0.322 176.420 176.094 0.006 0.000 1.029 116 V CA -0.653 61.648 62.300 0.002 0.000 0.870 116 V CB 1.423 33.237 31.823 -0.016 0.000 0.984 116 V HN 0.246 nan 8.190 nan 0.000 0.451 117 L N 5.068 126.304 121.223 0.022 0.000 2.367 117 L HA 0.420 4.759 4.340 -0.000 0.000 0.275 117 L C 0.628 177.533 176.870 0.057 0.000 1.129 117 L CA 0.057 54.915 54.840 0.031 0.000 0.839 117 L CB 1.238 43.313 42.059 0.027 0.000 1.133 117 L HN 0.815 nan 8.230 nan 0.000 0.453 118 T N -1.394 113.209 114.554 0.082 0.000 3.241 118 T HA 0.395 4.745 4.350 -0.000 0.000 0.387 118 T C -0.131 174.680 174.700 0.184 0.000 1.451 118 T CA -0.751 61.465 62.100 0.194 0.000 1.363 118 T CB 0.554 69.525 68.868 0.171 0.000 1.074 118 T HN 0.627 nan 8.240 nan 0.000 0.598 119 T N 0.261 114.879 114.554 0.108 0.000 2.918 119 T HA 0.494 4.844 4.350 -0.000 0.000 0.286 119 T C 0.854 175.478 174.700 -0.128 0.000 1.026 119 T CA -0.905 61.190 62.100 -0.008 0.000 1.031 119 T CB 1.550 70.404 68.868 -0.023 0.000 1.046 119 T HN 0.124 nan 8.240 nan 0.000 0.479 120 N N 1.172 119.778 118.700 -0.156 0.000 2.106 120 N HA 0.029 4.769 4.740 -0.000 0.000 0.188 120 N C 1.133 176.553 175.510 -0.150 0.000 1.029 120 N CA 1.513 54.434 53.050 -0.214 0.000 0.848 120 N CB -0.391 38.002 38.487 -0.157 0.000 1.007 120 N HN 0.948 nan 8.380 nan 0.000 0.423 121 T N -2.650 111.847 114.554 -0.095 0.000 2.942 121 T HA 0.337 4.686 4.350 -0.000 0.000 0.289 121 T C 0.812 175.475 174.700 -0.062 0.000 1.044 121 T CA -0.797 61.263 62.100 -0.067 0.000 1.023 121 T CB 2.515 71.355 68.868 -0.048 0.000 1.123 121 T HN 0.029 nan 8.240 nan 0.000 0.512 122 E N -0.314 119.856 120.200 -0.051 0.000 2.347 122 E HA -0.118 4.231 4.350 -0.000 0.000 0.196 122 E C 1.733 178.311 176.600 -0.036 0.000 1.008 122 E CA 0.591 56.958 56.400 -0.055 0.000 0.852 122 E CB 0.098 29.781 29.700 -0.029 0.000 0.783 122 E HN 0.679 nan 8.360 nan 0.000 0.505 123 E N 0.256 120.439 120.200 -0.028 0.000 2.107 123 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 123 E C 1.877 178.465 176.600 -0.020 0.000 0.982 123 E CA 0.817 57.205 56.400 -0.019 0.000 0.809 123 E CB 0.160 29.850 29.700 -0.017 0.000 0.756 123 E HN 0.442 nan 8.360 nan 0.000 0.459 124 Q N -0.327 119.457 119.800 -0.026 0.000 2.187 124 Q HA 0.006 4.346 4.340 -0.000 0.000 0.199 124 Q C 2.034 178.023 176.000 -0.019 0.000 0.957 124 Q CA 0.911 56.701 55.803 -0.022 0.000 0.857 124 Q CB 0.062 28.784 28.738 -0.027 0.000 0.929 124 Q HN 0.148 nan 8.270 nan 0.000 0.453 125 A N 0.946 123.749 122.820 -0.028 0.000 1.930 125 A HA -0.114 4.205 4.320 -0.000 0.000 0.217 125 A C 2.020 179.597 177.584 -0.013 0.000 1.175 125 A CA 0.922 52.944 52.037 -0.025 0.000 0.627 125 A CB -0.529 18.439 19.000 -0.054 0.000 0.815 125 A HN 0.270 nan 8.150 nan 0.000 0.443 126 L N -0.571 120.645 121.223 -0.012 0.000 2.141 126 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 126 L C 2.011 178.880 176.870 -0.001 0.000 1.094 126 L CA 1.289 56.127 54.840 -0.003 0.000 0.763 126 L CB -0.416 41.642 42.059 -0.002 0.000 0.908 126 L HN 0.286 nan 8.230 nan 0.000 0.437 127 D N 0.286 120.683 120.400 -0.004 0.000 2.348 127 D HA -0.090 4.550 4.640 -0.000 0.000 0.216 127 D C 1.750 178.050 176.300 -0.001 0.000 0.970 127 D CA 0.799 54.797 54.000 -0.003 0.000 0.889 127 D CB 0.273 41.070 40.800 -0.005 0.000 0.912 127 D HN 0.208 nan 8.370 nan 0.000 0.524 128 R N -1.033 119.468 120.500 0.000 0.000 2.508 128 R HA 0.389 4.728 4.340 -0.000 0.000 0.300 128 R C 1.018 177.322 176.300 0.006 0.000 0.970 128 R CA 0.203 56.305 56.100 0.003 0.000 1.102 128 R CB 1.031 31.333 30.300 0.003 0.000 1.246 128 R HN -0.043 nan 8.270 nan 0.000 0.539 129 A N 0.205 123.029 122.820 0.007 0.000 2.288 129 A HA 0.348 4.668 4.320 -0.000 0.000 0.216 129 A C 1.177 178.766 177.584 0.010 0.000 1.199 129 A CA 0.530 52.573 52.037 0.011 0.000 0.891 129 A CB 0.427 19.436 19.000 0.015 0.000 0.923 129 A HN 0.293 nan 8.150 nan 0.000 0.500 130 G N -0.221 108.583 108.800 0.007 0.000 2.203 130 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.231 130 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.231 130 G C -0.061 174.843 174.900 0.007 0.000 1.058 130 G CA 0.147 45.251 45.100 0.006 0.000 0.781 130 G HN 0.396 nan 8.290 nan 0.000 0.496 131 L N -0.429 120.797 121.223 0.006 0.000 2.456 131 L HA 0.335 4.674 4.340 -0.000 0.000 0.257 131 L C 0.070 176.943 176.870 0.005 0.000 1.162 131 L CA -1.845 52.999 54.840 0.006 0.000 0.808 131 L CB 0.321 42.384 42.059 0.007 0.000 1.136 131 L HN -0.052 nan 8.230 nan 0.000 0.466 132 P HA -0.239 nan 4.420 nan 0.000 0.222 132 P C 0.975 178.276 177.300 0.002 0.000 1.159 132 P CA 2.001 65.103 63.100 0.003 0.000 0.920 132 P CB -0.254 31.448 31.700 0.003 0.000 0.793 133 T N -5.297 109.258 114.554 0.002 0.000 3.145 133 T HA 0.257 4.606 4.350 -0.000 0.000 0.255 133 T C 0.647 175.347 174.700 0.001 0.000 1.039 133 T CA -0.394 61.706 62.100 0.001 0.000 0.928 133 T CB -0.478 68.391 68.868 0.001 0.000 1.029 133 T HN -0.097 nan 8.240 nan 0.000 0.554 134 S N 1.062 116.763 115.700 0.002 0.000 2.585 134 S HA 0.591 5.061 4.470 -0.000 0.000 0.273 134 S C 1.636 176.237 174.600 0.001 0.000 1.339 134 S CA -0.253 57.947 58.200 0.001 0.000 1.028 134 S CB 1.060 64.261 63.200 0.002 0.000 0.906 134 S HN 0.546 nan 8.310 nan 0.000 0.528 135 A N 1.785 124.605 122.820 -0.000 0.000 1.930 135 A HA 0.142 4.462 4.320 -0.000 0.000 0.215 135 A C 0.639 178.224 177.584 0.000 0.000 1.176 135 A CA 0.943 52.980 52.037 -0.000 0.000 0.632 135 A CB -0.269 18.731 19.000 -0.001 0.000 0.819 135 A HN 0.877 nan 8.150 nan 0.000 0.445 136 E N -2.229 117.971 120.200 0.001 0.000 2.456 136 E HA 0.561 4.911 4.350 -0.000 0.000 0.278 136 E C -1.725 174.877 176.600 0.003 0.000 1.034 136 E CA -0.865 55.536 56.400 0.002 0.000 0.846 136 E CB 0.724 30.425 29.700 0.001 0.000 1.460 136 E HN -0.093 nan 8.360 nan 0.000 0.463 137 D N -0.129 120.273 120.400 0.003 0.000 2.421 137 D HA 0.217 4.856 4.640 -0.000 0.000 0.254 137 D C -0.119 176.183 176.300 0.004 0.000 1.238 137 D CA -0.525 53.478 54.000 0.005 0.000 0.919 137 D CB 0.981 41.784 40.800 0.005 0.000 1.152 137 D HN 0.368 nan 8.370 nan 0.000 0.552 138 K N 1.707 122.110 120.400 0.005 0.000 2.148 138 K HA -0.015 4.304 4.320 -0.000 0.000 0.204 138 K C 1.787 178.389 176.600 0.005 0.000 1.050 138 K CA 0.833 57.123 56.287 0.005 0.000 0.942 138 K CB -0.246 32.258 32.500 0.006 0.000 0.724 138 K HN 0.503 nan 8.250 nan 0.000 0.446 139 G N 1.283 110.086 108.800 0.006 0.000 2.422 139 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 139 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 139 G C 1.689 176.591 174.900 0.003 0.000 1.146 139 G CA 1.049 46.153 45.100 0.006 0.000 0.769 139 G HN 0.381 nan 8.290 nan 0.000 0.547 140 A N 0.228 123.050 122.820 0.003 0.000 1.929 140 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 140 A C 2.313 179.898 177.584 0.001 0.000 1.176 140 A CA 1.660 53.698 52.037 0.002 0.000 0.628 140 A CB -0.282 18.720 19.000 0.003 0.000 0.816 140 A HN 0.433 nan 8.150 nan 0.000 0.444 141 Q N -0.430 119.371 119.800 0.002 0.000 2.046 141 Q HA -0.073 4.267 4.340 -0.000 0.000 0.200 141 Q C 2.426 178.426 176.000 -0.000 0.000 0.975 141 Q CA 1.388 57.191 55.803 0.001 0.000 0.836 141 Q CB -0.397 28.341 28.738 0.001 0.000 0.896 141 Q HN 0.657 nan 8.270 nan 0.000 0.428 142 A N 0.550 123.369 122.820 -0.000 0.000 1.933 142 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 142 A C 2.232 179.814 177.584 -0.003 0.000 1.175 142 A CA 1.937 53.972 52.037 -0.002 0.000 0.628 142 A CB -0.887 18.111 19.000 -0.003 0.000 0.814 142 A HN 0.332 nan 8.150 nan 0.000 0.444 143 T N -0.283 114.269 114.554 -0.003 0.000 2.737 143 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 143 T C 1.873 176.572 174.700 -0.001 0.000 1.038 143 T CA 1.505 63.603 62.100 -0.003 0.000 1.144 143 T CB -0.515 68.351 68.868 -0.003 0.000 0.866 143 T HN 0.157 nan 8.240 nan 0.000 0.434 144 V N 1.920 121.834 119.914 -0.000 0.000 2.380 144 V HA -0.236 3.884 4.120 -0.000 0.000 0.251 144 V C 2.860 178.955 176.094 0.001 0.000 1.063 144 V CA 1.765 64.065 62.300 0.000 0.000 1.055 144 V CB -1.254 30.570 31.823 0.001 0.000 0.657 144 V HN 0.550 nan 8.190 nan 0.000 0.455 145 A N -0.139 122.681 122.820 -0.000 0.000 1.898 145 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 145 A C 2.437 180.021 177.584 0.001 0.000 1.181 145 A CA 1.982 54.019 52.037 -0.000 0.000 0.620 145 A CB -0.750 18.250 19.000 -0.001 0.000 0.819 145 A HN 0.568 nan 8.150 nan 0.000 0.442 146 A N -0.207 122.612 122.820 -0.000 0.000 1.873 146 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 146 A C 2.168 179.755 177.584 0.004 0.000 1.186 146 A CA 1.483 53.520 52.037 0.000 0.000 0.616 146 A CB -0.609 18.389 19.000 -0.004 0.000 0.823 146 A HN 0.465 nan 8.150 nan 0.000 0.442 147 L N -0.890 120.335 121.223 0.004 0.000 2.093 147 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 147 L C 3.068 179.941 176.870 0.005 0.000 1.085 147 L CA 0.974 55.818 54.840 0.006 0.000 0.755 147 L CB -0.592 41.470 42.059 0.004 0.000 0.904 147 L HN 0.424 nan 8.230 nan 0.000 0.435 148 A N 0.008 122.831 122.820 0.004 0.000 1.873 148 A HA -0.167 4.152 4.320 -0.000 0.000 0.215 148 A C 2.361 179.948 177.584 0.005 0.000 1.186 148 A CA 2.195 54.235 52.037 0.004 0.000 0.616 148 A CB -0.922 18.079 19.000 0.003 0.000 0.823 148 A HN 0.395 nan 8.150 nan 0.000 0.442 149 T N 0.422 114.979 114.554 0.006 0.000 2.833 149 T HA 0.036 4.386 4.350 -0.000 0.000 0.269 149 T C 2.090 176.796 174.700 0.011 0.000 1.054 149 T CA 1.301 63.406 62.100 0.008 0.000 1.135 149 T CB -0.352 68.520 68.868 0.007 0.000 0.869 149 T HN 0.569 nan 8.240 nan 0.000 0.466 150 A N 1.269 124.096 122.820 0.011 0.000 1.930 150 A HA 0.116 4.436 4.320 -0.000 0.000 0.217 150 A C 2.252 179.843 177.584 0.011 0.000 1.175 150 A CA 0.968 53.013 52.037 0.014 0.000 0.627 150 A CB -0.703 18.307 19.000 0.017 0.000 0.815 150 A HN 0.470 nan 8.150 nan 0.000 0.443 151 L N -0.906 120.321 121.223 0.007 0.000 2.156 151 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 151 L C 2.687 179.560 176.870 0.005 0.000 1.095 151 L CA 1.429 56.270 54.840 0.001 0.000 0.770 151 L CB -0.603 41.454 42.059 -0.003 0.000 0.914 151 L HN 0.314 nan 8.230 nan 0.000 0.439 152 T N 0.251 114.811 114.554 0.010 0.000 2.737 152 T HA -0.140 4.209 4.350 -0.000 0.000 0.265 152 T C 1.954 176.669 174.700 0.025 0.000 1.038 152 T CA 1.228 63.338 62.100 0.016 0.000 1.144 152 T CB -0.193 68.683 68.868 0.013 0.000 0.866 152 T HN 0.174 nan 8.240 nan 0.000 0.434 153 L N 0.561 121.798 121.223 0.024 0.000 2.093 153 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 153 L C 2.782 179.678 176.870 0.044 0.000 1.085 153 L CA 1.086 55.944 54.840 0.030 0.000 0.755 153 L CB -0.399 41.674 42.059 0.024 0.000 0.904 153 L HN 0.118 nan 8.230 nan 0.000 0.435 154 R N 0.675 121.195 120.500 0.034 0.000 2.091 154 R HA -0.245 4.095 4.340 -0.000 0.000 0.238 154 R C 2.112 178.447 176.300 0.058 0.000 1.136 154 R CA 1.768 57.887 56.100 0.032 0.000 0.959 154 R CB -0.264 30.034 30.300 -0.005 0.000 0.856 154 R HN 0.229 nan 8.270 nan 0.000 0.437 155 E N -0.157 120.075 120.200 0.052 0.000 2.107 155 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 155 E C 1.811 178.538 176.600 0.211 0.000 0.982 155 E CA 1.246 57.707 56.400 0.101 0.000 0.809 155 E CB -0.126 29.604 29.700 0.049 0.000 0.756 155 E HN 0.460 nan 8.360 nan 0.000 0.459 156 L N -0.231 121.063 121.223 0.119 0.000 2.131 156 L HA 0.033 4.373 4.340 -0.000 0.000 0.206 156 L C 1.695 178.600 176.870 0.059 0.000 1.087 156 L CA 0.550 55.436 54.840 0.077 0.000 0.767 156 L CB -0.150 41.934 42.059 0.042 0.000 0.917 156 L HN -0.034 nan 8.230 nan 0.000 0.441 157 R N -0.078 120.475 120.500 0.088 0.000 2.828 157 R HA 0.384 4.723 4.340 -0.000 0.000 0.270 157 R C 0.219 176.528 176.300 0.015 0.000 1.244 157 R CA -0.125 56.007 56.100 0.054 0.000 1.143 157 R CB 0.108 30.447 30.300 0.065 0.000 1.128 157 R HN 0.073 nan 8.270 nan 0.000 0.587 158 A N 1.977 124.797 122.820 -0.000 0.000 2.396 158 A HA 0.186 4.506 4.320 -0.000 0.000 0.279 158 A C -0.625 176.967 177.584 0.014 0.000 1.165 158 A CA 0.009 52.009 52.037 -0.061 0.000 0.824 158 A CB -0.337 18.647 19.000 -0.027 0.000 1.100 158 A HN 0.792 nan 8.150 nan 0.000 0.516 159 H N 0.728 119.799 119.070 0.000 0.000 3.038 159 H HA 0.578 5.134 4.556 -0.000 0.000 0.362 159 H C -0.409 174.919 175.328 0.000 0.000 1.167 159 H CA -0.178 55.870 56.048 0.000 0.000 1.197 159 H CB 0.748 30.510 29.762 0.001 0.000 1.840 159 H HN 0.608 nan 8.280 nan 0.000 0.540 160 S N 0.000 115.764 115.700 0.107 0.000 2.498 160 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 160 S CA 0.000 58.233 58.200 0.055 0.000 1.107 160 S CB 0.000 63.222 63.200 0.037 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517