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 2c9d_1_C DATA FIRST_RESID 15 DATA SEQUENCE ASGVRLAIVA SSWHGKICDA LLDGARKVAA GCGLDDPTVV RVLGAIEIPV DATA SEQUENCE VAQELARNHD AVVALGVVIR GQTPHFDYVC DAVTQGLTRV SLDSSTPIAN DATA SEQUENCE GVLTTNTEEQ ALDRAGLPTS AEDKGAQATV AALATALTLR ELRAHS 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.585 177.584 0.001 0.000 1.274 15 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 15 A CB 0.000 19.000 19.000 0.000 0.000 0.831 16 S N -0.237 115.463 115.700 -0.000 0.000 2.474 16 S HA 0.012 4.482 4.470 -0.000 0.000 0.235 16 S C 1.704 176.305 174.600 0.001 0.000 0.997 16 S CA 1.459 59.660 58.200 0.002 0.000 0.949 16 S CB 0.025 63.225 63.200 0.001 0.000 0.766 16 S HN 1.008 nan 8.310 nan 0.000 0.517 17 G N 0.810 109.608 108.800 -0.002 0.000 2.887 17 G HA2 0.241 4.201 3.960 -0.000 0.000 0.211 17 G HA3 0.241 4.201 3.960 -0.000 0.000 0.211 17 G C 0.390 175.289 174.900 -0.002 0.000 1.152 17 G CA 0.013 45.111 45.100 -0.004 0.000 0.769 17 G HN 0.433 nan 8.290 nan 0.000 0.541 18 V N 0.574 120.490 119.914 0.004 0.000 2.686 18 V HA 0.550 4.670 4.120 -0.000 0.000 0.295 18 V C -0.382 175.730 176.094 0.029 0.000 1.055 18 V CA -1.008 61.300 62.300 0.013 0.000 1.050 18 V CB 0.812 32.643 31.823 0.013 0.000 0.984 18 V HN 0.286 nan 8.190 nan 0.000 0.482 19 R N 5.601 126.127 120.500 0.043 0.000 2.215 19 R HA 0.556 4.895 4.340 -0.000 0.000 0.337 19 R C -0.859 175.567 176.300 0.210 0.000 1.010 19 R CA -0.541 55.612 56.100 0.089 0.000 0.871 19 R CB 1.198 31.492 30.300 -0.011 0.000 1.134 19 R HN 0.705 nan 8.270 nan 0.000 0.477 20 L N 2.292 123.630 121.223 0.191 0.000 2.322 20 L HA 0.704 5.043 4.340 -0.000 0.000 0.279 20 L C -0.727 176.148 176.870 0.009 0.000 1.036 20 L CA -0.251 54.651 54.840 0.102 0.000 0.807 20 L CB 1.648 43.733 42.059 0.043 0.000 1.226 20 L HN 0.741 nan 8.230 nan 0.000 0.433 21 A N 5.762 128.463 122.820 -0.198 0.000 2.414 21 A HA 0.842 5.161 4.320 -0.000 0.000 0.306 21 A C -1.187 176.288 177.584 -0.182 0.000 1.054 21 A CA -0.470 51.335 52.037 -0.387 0.000 0.724 21 A CB 1.052 19.542 19.000 -0.849 0.000 1.267 21 A HN 0.629 nan 8.150 nan 0.000 0.418 22 I N 1.831 122.322 120.570 -0.133 0.000 2.478 22 I HA 0.456 4.626 4.170 -0.000 0.000 0.287 22 I C -0.841 175.243 176.117 -0.056 0.000 1.042 22 I CA -0.879 60.379 61.300 -0.070 0.000 1.067 22 I CB 2.005 39.981 38.000 -0.040 0.000 1.233 22 I HN 0.397 nan 8.210 nan 0.000 0.431 23 V N 6.367 126.256 119.914 -0.041 0.000 2.409 23 V HA 0.902 5.022 4.120 -0.000 0.000 0.291 23 V C -0.568 175.524 176.094 -0.004 0.000 1.020 23 V CA -0.056 62.231 62.300 -0.022 0.000 0.848 23 V CB 1.473 33.281 31.823 -0.025 0.000 0.990 23 V HN 0.815 nan 8.190 nan 0.000 0.430 24 A N 4.956 127.781 122.820 0.009 0.000 2.393 24 A HA 0.871 5.191 4.320 -0.000 0.000 0.306 24 A C -0.089 177.519 177.584 0.041 0.000 1.050 24 A CA -0.200 51.852 52.037 0.025 0.000 0.724 24 A CB 1.874 20.890 19.000 0.026 0.000 1.248 24 A HN 1.335 nan 8.150 nan 0.000 0.424 25 S N 1.118 116.853 115.700 0.059 0.000 2.617 25 S HA 0.491 4.961 4.470 -0.000 0.000 0.269 25 S C 0.648 175.315 174.600 0.110 0.000 1.292 25 S CA 0.106 58.358 58.200 0.087 0.000 1.010 25 S CB 1.416 64.674 63.200 0.098 0.000 0.944 25 S HN 0.652 nan 8.310 nan 0.000 0.536 26 S N -0.691 115.085 115.700 0.126 0.000 2.497 26 S HA 0.130 4.600 4.470 -0.000 0.000 0.221 26 S C 0.304 174.977 174.600 0.122 0.000 1.037 26 S CA -0.595 57.665 58.200 0.100 0.000 0.920 26 S CB -0.190 63.043 63.200 0.055 0.000 0.800 26 S HN 0.772 nan 8.310 nan 0.000 0.505 27 W N 5.408 126.679 121.300 -0.048 0.000 2.435 27 W HA -0.073 4.588 4.660 0.001 0.000 0.337 27 W C -0.239 176.191 176.519 -0.149 0.000 1.300 27 W CA 1.143 58.385 57.345 -0.171 0.000 1.298 27 W CB -0.442 28.905 29.460 -0.189 0.000 1.217 27 W HN 0.495 nan 8.180 nan 0.000 0.565 28 H N 2.657 121.837 119.070 0.183 0.000 2.905 28 H HA -0.153 4.403 4.556 -0.001 0.000 0.331 28 H C 1.191 176.570 175.328 0.085 0.000 1.078 28 H CA 0.838 56.967 56.048 0.135 0.000 1.084 28 H CB -1.631 28.253 29.762 0.203 0.000 1.617 28 H HN 0.665 nan 8.280 nan 0.000 0.383 29 G N 1.677 110.537 108.800 0.100 0.000 2.402 29 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 29 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 29 G C 1.593 176.534 174.900 0.068 0.000 1.162 29 G CA 0.927 46.066 45.100 0.066 0.000 0.777 29 G HN 0.519 nan 8.290 nan 0.000 0.539 30 K N 0.281 120.721 120.400 0.067 0.000 2.009 30 K HA -0.066 4.254 4.320 -0.000 0.000 0.210 30 K C 2.486 179.119 176.600 0.054 0.000 1.049 30 K CA 1.421 57.739 56.287 0.050 0.000 0.929 30 K CB -0.317 32.208 32.500 0.042 0.000 0.714 30 K HN 0.380 nan 8.250 nan 0.000 0.440 31 I N 0.916 121.529 120.570 0.072 0.000 2.226 31 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 31 I C 2.838 178.993 176.117 0.063 0.000 1.100 31 I CA 0.946 62.282 61.300 0.061 0.000 1.374 31 I CB -0.620 37.417 38.000 0.061 0.000 1.057 31 I HN 0.440 nan 8.210 nan 0.000 0.413 32 C N 1.704 121.056 119.300 0.086 0.000 2.413 32 C HA -0.223 4.237 4.460 -0.000 0.000 0.276 32 C C 2.468 177.487 174.990 0.048 0.000 1.248 32 C CA 1.774 60.836 59.018 0.073 0.000 1.742 32 C CB -1.065 26.728 27.740 0.087 0.000 2.017 32 C HN 0.494 nan 8.230 nan 0.000 0.481 33 D N 0.680 121.106 120.400 0.043 0.000 2.123 33 D HA -0.051 4.588 4.640 -0.000 0.000 0.196 33 D C 2.432 178.747 176.300 0.025 0.000 0.992 33 D CA 1.806 55.824 54.000 0.030 0.000 0.833 33 D CB -0.484 40.331 40.800 0.025 0.000 0.954 33 D HN 0.647 nan 8.370 nan 0.000 0.455 34 A N 0.500 123.335 122.820 0.026 0.000 1.858 34 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 34 A C 2.332 179.927 177.584 0.019 0.000 1.190 34 A CA 1.046 53.096 52.037 0.020 0.000 0.617 34 A CB -0.949 18.062 19.000 0.020 0.000 0.827 34 A HN 0.210 nan 8.150 nan 0.000 0.443 35 L N -1.121 120.116 121.223 0.024 0.000 2.013 35 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 35 L C 2.600 179.480 176.870 0.017 0.000 1.073 35 L CA 1.481 56.334 54.840 0.021 0.000 0.753 35 L CB -0.531 41.545 42.059 0.027 0.000 0.890 35 L HN 0.489 nan 8.230 nan 0.000 0.432 36 L N 0.107 121.341 121.223 0.020 0.000 2.083 36 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 36 L C 1.983 178.860 176.870 0.011 0.000 1.083 36 L CA 1.977 56.825 54.840 0.015 0.000 0.752 36 L CB -0.545 41.524 42.059 0.017 0.000 0.899 36 L HN 0.236 nan 8.230 nan 0.000 0.433 37 D N -1.080 119.328 120.400 0.013 0.000 2.117 37 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 37 D C 2.179 178.484 176.300 0.008 0.000 0.982 37 D CA 1.348 55.354 54.000 0.010 0.000 0.828 37 D CB -0.333 40.473 40.800 0.011 0.000 0.967 37 D HN 0.385 nan 8.370 nan 0.000 0.464 38 G N 0.099 108.904 108.800 0.009 0.000 2.418 38 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 38 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 38 G C 1.723 176.626 174.900 0.006 0.000 1.158 38 G CA 1.116 46.220 45.100 0.007 0.000 0.771 38 G HN 0.420 nan 8.290 nan 0.000 0.545 39 A N 0.846 123.669 122.820 0.006 0.000 1.883 39 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 39 A C 2.437 180.023 177.584 0.004 0.000 1.186 39 A CA 1.756 53.795 52.037 0.003 0.000 0.624 39 A CB -0.446 18.555 19.000 0.002 0.000 0.822 39 A HN 0.351 nan 8.150 nan 0.000 0.444 40 R N -0.358 120.144 120.500 0.005 0.000 2.096 40 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 40 R C 2.257 178.560 176.300 0.006 0.000 1.127 40 R CA 1.563 57.666 56.100 0.005 0.000 0.968 40 R CB -0.238 30.066 30.300 0.006 0.000 0.861 40 R HN 0.514 nan 8.270 nan 0.000 0.440 41 K N 0.158 120.561 120.400 0.006 0.000 2.002 41 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 41 K C 2.098 178.701 176.600 0.005 0.000 1.048 41 K CA 1.451 57.741 56.287 0.005 0.000 0.930 41 K CB -0.259 32.244 32.500 0.005 0.000 0.714 41 K HN 0.010 nan 8.250 nan 0.000 0.438 42 V N 1.668 121.584 119.914 0.004 0.000 2.332 42 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 42 V C 2.427 178.524 176.094 0.005 0.000 1.055 42 V CA 2.045 64.347 62.300 0.004 0.000 1.038 42 V CB -0.762 31.063 31.823 0.003 0.000 0.651 42 V HN 0.378 nan 8.190 nan 0.000 0.450 43 A N -0.001 122.822 122.820 0.005 0.000 1.883 43 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 43 A C 2.433 180.022 177.584 0.008 0.000 1.186 43 A CA 2.348 54.390 52.037 0.007 0.000 0.624 43 A CB -0.870 18.135 19.000 0.008 0.000 0.822 43 A HN 0.594 nan 8.150 nan 0.000 0.444 44 A N -0.656 122.168 122.820 0.007 0.000 1.930 44 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 44 A C 2.425 180.013 177.584 0.006 0.000 1.175 44 A CA 1.846 53.887 52.037 0.007 0.000 0.627 44 A CB -1.401 17.603 19.000 0.006 0.000 0.815 44 A HN 0.781 nan 8.150 nan 0.000 0.443 45 G N -1.163 107.640 108.800 0.005 0.000 2.442 45 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 45 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 45 G C 1.326 176.228 174.900 0.004 0.000 1.141 45 G CA 1.345 46.448 45.100 0.004 0.000 0.763 45 G HN 0.513 nan 8.290 nan 0.000 0.554 46 C N 0.605 119.908 119.300 0.004 0.000 2.613 46 C HA 0.510 4.970 4.460 -0.000 0.000 0.273 46 C C 2.071 177.063 174.990 0.004 0.000 1.304 46 C CA 0.146 59.167 59.018 0.004 0.000 1.702 46 C CB -1.092 26.650 27.740 0.004 0.000 1.792 46 C HN 0.847 nan 8.230 nan 0.000 0.588 47 G N 0.456 109.259 108.800 0.005 0.000 2.157 47 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.239 47 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.239 47 G C -0.032 174.872 174.900 0.008 0.000 0.982 47 G CA -0.318 44.785 45.100 0.005 0.000 0.650 47 G HN 0.500 nan 8.290 nan 0.000 0.527 48 L N 1.216 122.445 121.223 0.010 0.000 2.287 48 L HA 0.418 4.758 4.340 -0.000 0.000 0.280 48 L C 0.555 177.433 176.870 0.014 0.000 1.055 48 L CA -0.802 54.046 54.840 0.014 0.000 0.863 48 L CB 1.117 43.187 42.059 0.018 0.000 1.245 48 L HN -0.075 nan 8.230 nan 0.000 0.432 49 D N 0.778 121.185 120.400 0.013 0.000 2.289 49 D HA -0.018 4.622 4.640 -0.000 0.000 0.207 49 D C -0.185 176.123 176.300 0.014 0.000 0.966 49 D CA 1.094 55.101 54.000 0.012 0.000 0.868 49 D CB 0.341 41.146 40.800 0.010 0.000 0.943 49 D HN 0.452 nan 8.370 nan 0.000 0.514 50 D N 0.509 120.920 120.400 0.019 0.000 2.429 50 D HA 0.192 4.832 4.640 -0.000 0.000 0.255 50 D C -2.272 174.049 176.300 0.034 0.000 1.257 50 D CA -1.055 52.959 54.000 0.023 0.000 0.890 50 D CB 1.597 42.410 40.800 0.022 0.000 1.267 50 D HN -0.005 nan 8.370 nan 0.000 0.521 51 P HA 0.284 nan 4.420 nan 0.000 0.278 51 P C -0.319 177.002 177.300 0.035 0.000 1.258 51 P CA -0.499 62.625 63.100 0.040 0.000 0.811 51 P CB 0.880 32.590 31.700 0.017 0.000 1.063 52 T N 0.653 115.230 114.554 0.038 0.000 2.752 52 T HA 0.277 4.627 4.350 -0.000 0.000 0.295 52 T C 0.145 174.820 174.700 -0.042 0.000 0.923 52 T CA -0.200 61.909 62.100 0.014 0.000 1.112 52 T CB 0.059 68.953 68.868 0.043 0.000 0.884 52 T HN 0.117 nan 8.240 nan 0.000 0.525 53 V N 4.836 124.740 119.914 -0.016 0.000 2.417 53 V HA 0.543 4.663 4.120 -0.000 0.000 0.291 53 V C -0.158 175.929 176.094 -0.012 0.000 1.024 53 V CA -0.700 61.589 62.300 -0.019 0.000 0.861 53 V CB 1.835 33.654 31.823 -0.005 0.000 0.985 53 V HN 0.660 nan 8.190 nan 0.000 0.436 54 V N 5.479 125.383 119.914 -0.016 0.000 2.638 54 V HA 0.620 4.740 4.120 -0.000 0.000 0.306 54 V C -0.355 175.740 176.094 0.002 0.000 1.052 54 V CA -0.894 61.402 62.300 -0.007 0.000 0.885 54 V CB 2.244 34.059 31.823 -0.013 0.000 0.999 54 V HN 0.754 nan 8.190 nan 0.000 0.424 55 R N 2.698 123.204 120.500 0.010 0.000 2.474 55 R HA 0.804 5.144 4.340 -0.000 0.000 0.295 55 R C -0.577 175.736 176.300 0.023 0.000 0.980 55 R CA -0.419 55.692 56.100 0.018 0.000 0.934 55 R CB 2.048 32.360 30.300 0.021 0.000 1.101 55 R HN 0.662 nan 8.270 nan 0.000 0.469 56 V N -0.327 119.607 119.914 0.033 0.000 3.126 56 V HA 0.390 4.510 4.120 -0.000 0.000 0.314 56 V C 0.738 176.870 176.094 0.063 0.000 1.138 56 V CA -0.955 61.370 62.300 0.041 0.000 1.034 56 V CB 1.655 33.500 31.823 0.036 0.000 1.075 56 V HN 0.590 nan 8.190 nan 0.000 0.442 57 L N 1.182 122.450 121.223 0.076 0.000 2.162 57 L HA 0.672 5.011 4.340 -0.000 0.000 0.205 57 L C 0.828 177.814 176.870 0.193 0.000 1.086 57 L CA 2.052 56.960 54.840 0.114 0.000 0.778 57 L CB -0.376 41.744 42.059 0.102 0.000 0.928 57 L HN 1.088 nan 8.230 nan 0.000 0.446 58 G N -3.142 105.743 108.800 0.141 0.000 2.672 58 G HA2 0.497 4.457 3.960 -0.000 0.000 0.292 58 G HA3 0.497 4.457 3.960 -0.000 0.000 0.292 58 G C 0.212 175.134 174.900 0.036 0.000 1.375 58 G CA -0.132 45.036 45.100 0.114 0.000 0.890 58 G HN 0.143 nan 8.290 nan 0.000 0.476 59 A N -0.033 122.774 122.820 -0.022 0.000 1.969 59 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 59 A C 2.203 179.766 177.584 -0.035 0.000 1.169 59 A CA 1.212 53.231 52.037 -0.031 0.000 0.635 59 A CB -0.466 18.497 19.000 -0.061 0.000 0.810 59 A HN 0.590 nan 8.150 nan 0.000 0.445 60 I N -0.473 120.070 120.570 -0.044 0.000 2.454 60 I HA -0.216 3.954 4.170 -0.000 0.000 0.254 60 I C 1.836 177.945 176.117 -0.013 0.000 1.156 60 I CA 1.263 62.542 61.300 -0.034 0.000 1.433 60 I CB -0.196 37.784 38.000 -0.033 0.000 1.082 60 I HN 0.278 nan 8.210 nan 0.000 0.432 61 E N 0.394 120.595 120.200 0.001 0.000 2.502 61 E HA 0.019 4.369 4.350 -0.000 0.000 0.194 61 E C 1.939 178.543 176.600 0.006 0.000 1.062 61 E CA 0.288 56.694 56.400 0.010 0.000 0.867 61 E CB 0.001 29.716 29.700 0.025 0.000 0.888 61 E HN 0.461 nan 8.360 nan 0.000 0.510 62 I N 1.090 121.660 120.570 0.000 0.000 2.142 62 I HA -0.185 3.985 4.170 -0.000 0.000 0.240 62 I C -0.764 175.349 176.117 -0.006 0.000 1.078 62 I CA 1.036 62.334 61.300 -0.002 0.000 1.343 62 I CB -1.156 36.840 38.000 -0.006 0.000 1.046 62 I HN 0.103 nan 8.210 nan 0.000 0.405 63 P HA -0.192 nan 4.420 nan 0.000 0.215 63 P C 1.982 179.279 177.300 -0.006 0.000 1.157 63 P CA 1.278 64.372 63.100 -0.010 0.000 0.874 63 P CB -0.014 31.677 31.700 -0.014 0.000 0.790 64 V N -0.569 119.344 119.914 -0.003 0.000 2.626 64 V HA -0.153 3.966 4.120 -0.000 0.000 0.252 64 V C 2.011 178.107 176.094 0.003 0.000 1.067 64 V CA 1.689 63.989 62.300 0.001 0.000 1.081 64 V CB -0.661 31.164 31.823 0.002 0.000 0.686 64 V HN -0.088 nan 8.190 nan 0.000 0.468 65 V N -0.046 119.869 119.914 0.002 0.000 2.788 65 V HA 0.037 4.157 4.120 -0.000 0.000 0.251 65 V C 2.629 178.721 176.094 -0.004 0.000 1.068 65 V CA 1.325 63.625 62.300 0.001 0.000 1.090 65 V CB -0.635 31.189 31.823 0.001 0.000 0.710 65 V HN 0.566 nan 8.190 nan 0.000 0.467 66 A N -0.404 122.412 122.820 -0.007 0.000 1.930 66 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 66 A C 2.234 179.817 177.584 -0.000 0.000 1.175 66 A CA 1.796 53.826 52.037 -0.012 0.000 0.627 66 A CB -0.446 18.546 19.000 -0.013 0.000 0.815 66 A HN 0.550 nan 8.150 nan 0.000 0.443 67 Q N -0.647 119.155 119.800 0.003 0.000 2.061 67 Q HA -0.282 4.058 4.340 -0.000 0.000 0.204 67 Q C 2.033 178.043 176.000 0.018 0.000 0.984 67 Q CA 2.110 57.918 55.803 0.009 0.000 0.846 67 Q CB -0.135 28.606 28.738 0.006 0.000 0.902 67 Q HN 0.653 nan 8.270 nan 0.000 0.421 68 E N 0.229 120.440 120.200 0.018 0.000 2.072 68 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 68 E C 1.931 178.559 176.600 0.047 0.000 0.985 68 E CA 0.999 57.415 56.400 0.027 0.000 0.801 68 E CB -0.232 29.482 29.700 0.023 0.000 0.750 68 E HN 0.427 nan 8.360 nan 0.000 0.452 69 L N -0.184 121.062 121.223 0.039 0.000 2.131 69 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 69 L C 2.327 179.271 176.870 0.124 0.000 1.092 69 L CA 1.003 55.880 54.840 0.062 0.000 0.759 69 L CB -0.432 41.598 42.059 -0.049 0.000 0.903 69 L HN 0.178 nan 8.230 nan 0.000 0.435 70 A N 0.115 122.977 122.820 0.069 0.000 2.121 70 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 70 A C 2.197 179.823 177.584 0.071 0.000 1.154 70 A CA 0.878 52.956 52.037 0.069 0.000 0.679 70 A CB -0.405 18.616 19.000 0.035 0.000 0.795 70 A HN 0.385 nan 8.150 nan 0.000 0.458 71 R N -1.112 119.427 120.500 0.066 0.000 2.323 71 R HA 0.055 4.395 4.340 -0.000 0.000 0.198 71 R C 0.614 176.932 176.300 0.028 0.000 0.988 71 R CA 1.012 57.136 56.100 0.041 0.000 1.041 71 R CB -0.136 30.182 30.300 0.031 0.000 0.926 71 R HN 0.468 nan 8.270 nan 0.000 0.476 72 N N -0.547 118.182 118.700 0.050 0.000 2.110 72 N HA 0.070 4.810 4.740 -0.000 0.000 0.230 72 N C -1.382 173.968 175.510 -0.267 0.000 1.353 72 N CA -0.067 52.940 53.050 -0.072 0.000 0.807 72 N CB 0.582 39.023 38.487 -0.077 0.000 1.244 72 N HN 0.092 nan 8.380 nan 0.000 0.504 73 H N -1.499 117.572 119.070 0.001 0.000 2.980 73 H HA 0.359 4.914 4.556 -0.002 0.000 0.367 73 H C -0.315 175.012 175.328 -0.001 0.000 1.206 73 H CA -0.715 55.333 56.048 -0.000 0.000 1.126 73 H CB 1.493 31.256 29.762 0.001 0.000 1.838 73 H HN -0.082 nan 8.280 nan 0.000 0.552 74 D N 0.313 120.786 120.400 0.121 0.000 2.354 74 D HA 0.288 4.928 4.640 -0.000 0.000 0.209 74 D C -0.071 176.263 176.300 0.056 0.000 1.015 74 D CA 0.577 54.614 54.000 0.062 0.000 0.867 74 D CB 0.752 41.573 40.800 0.034 0.000 0.933 74 D HN 0.483 nan 8.370 nan 0.000 0.520 75 A N 0.263 123.128 122.820 0.074 0.000 2.540 75 A HA 0.532 4.851 4.320 -0.000 0.000 0.297 75 A C -1.291 176.298 177.584 0.008 0.000 1.056 75 A CA -0.563 51.494 52.037 0.034 0.000 0.700 75 A CB 1.616 20.630 19.000 0.022 0.000 1.280 75 A HN -0.102 nan 8.150 nan 0.000 0.398 76 V N 1.726 121.633 119.914 -0.012 0.000 2.588 76 V HA 0.601 4.721 4.120 -0.000 0.000 0.304 76 V C -0.501 175.574 176.094 -0.032 0.000 1.042 76 V CA -0.646 61.628 62.300 -0.044 0.000 0.877 76 V CB 1.805 33.601 31.823 -0.045 0.000 0.996 76 V HN 0.749 nan 8.190 nan 0.000 0.425 77 V N 3.728 123.619 119.914 -0.039 0.000 2.384 77 V HA 0.764 4.884 4.120 -0.000 0.000 0.287 77 V C 0.347 176.427 176.094 -0.023 0.000 1.020 77 V CA -0.441 61.845 62.300 -0.024 0.000 0.850 77 V CB 1.695 33.507 31.823 -0.019 0.000 0.987 77 V HN 1.007 nan 8.190 nan 0.000 0.436 78 A N 6.793 129.604 122.820 -0.015 0.000 2.276 78 A HA 0.900 5.220 4.320 -0.000 0.000 0.316 78 A C -0.856 176.727 177.584 -0.001 0.000 1.229 78 A CA -0.411 51.621 52.037 -0.010 0.000 0.851 78 A CB 0.525 19.518 19.000 -0.011 0.000 1.165 78 A HN 0.789 nan 8.150 nan 0.000 0.513 79 L N 2.189 123.416 121.223 0.007 0.000 2.386 79 L HA 0.877 5.217 4.340 -0.000 0.000 0.271 79 L C 0.458 177.348 176.870 0.034 0.000 0.993 79 L CA -0.329 54.522 54.840 0.019 0.000 0.819 79 L CB 2.522 44.593 42.059 0.020 0.000 1.294 79 L HN 0.975 nan 8.230 nan 0.000 0.414 80 G N 1.232 110.059 108.800 0.044 0.000 2.356 80 G HA2 0.543 4.503 3.960 -0.000 0.000 0.294 80 G HA3 0.543 4.503 3.960 -0.000 0.000 0.294 80 G C -2.126 172.822 174.900 0.080 0.000 1.423 80 G CA -0.524 44.619 45.100 0.071 0.000 0.806 80 G HN 0.311 nan 8.290 nan 0.000 0.527 81 V N -0.214 119.779 119.914 0.131 0.000 2.577 81 V HA 0.677 4.797 4.120 -0.000 0.000 0.303 81 V C -0.381 175.810 176.094 0.160 0.000 1.042 81 V CA -0.820 61.555 62.300 0.125 0.000 0.872 81 V CB 1.520 33.411 31.823 0.114 0.000 0.998 81 V HN 0.782 nan 8.190 nan 0.000 0.423 82 V N 5.955 125.938 119.914 0.114 0.000 2.407 82 V HA 0.555 4.675 4.120 -0.000 0.000 0.291 82 V C -0.311 175.919 176.094 0.226 0.000 1.018 82 V CA -0.344 62.053 62.300 0.162 0.000 0.842 82 V CB 1.604 33.502 31.823 0.126 0.000 0.996 82 V HN 0.738 nan 8.190 nan 0.000 0.426 83 I N 4.243 124.898 120.570 0.141 0.000 2.404 83 I HA 0.521 4.690 4.170 -0.000 0.000 0.293 83 I C 0.497 176.518 176.117 -0.160 0.000 0.992 83 I CA -0.635 60.634 61.300 -0.053 0.000 1.149 83 I CB 1.583 39.520 38.000 -0.106 0.000 1.315 83 I HN 0.605 nan 8.210 nan 0.000 0.446 84 R N 3.971 124.073 120.500 -0.664 0.000 2.623 84 R HA 0.366 4.706 4.340 -0.000 0.000 0.271 84 R C 0.262 176.415 176.300 -0.245 0.000 1.043 84 R CA 0.290 55.912 56.100 -0.797 0.000 1.083 84 R CB 0.682 30.292 30.300 -1.150 0.000 0.974 84 R HN 0.880 nan 8.270 nan 0.000 0.436 85 G N 1.461 110.212 108.800 -0.081 0.000 3.099 85 G HA2 0.074 4.034 3.960 -0.000 0.000 0.151 85 G HA3 0.074 4.034 3.960 -0.000 0.000 0.151 85 G C -0.160 174.741 174.900 0.001 0.000 1.265 85 G CA -0.311 44.790 45.100 0.002 0.000 0.981 85 G HN 0.638 nan 8.290 nan 0.000 0.601 86 Q N -0.681 119.140 119.800 0.034 0.000 2.319 86 Q HA 0.218 4.558 4.340 -0.000 0.000 0.209 86 Q C 0.682 176.713 176.000 0.051 0.000 0.884 86 Q CA 0.207 56.028 55.803 0.030 0.000 0.938 86 Q CB 0.848 29.603 28.738 0.027 0.000 1.098 86 Q HN 0.602 nan 8.270 nan 0.000 0.517 87 T N -3.684 110.920 114.554 0.083 0.000 2.940 87 T HA 0.412 4.761 4.350 -0.000 0.000 0.288 87 T C -2.311 172.477 174.700 0.147 0.000 1.045 87 T CA -2.112 60.055 62.100 0.111 0.000 1.018 87 T CB 1.324 70.264 68.868 0.121 0.000 1.151 87 T HN -0.255 nan 8.240 nan 0.000 0.529 88 P HA 0.108 nan 4.420 nan 0.000 0.247 88 P C 0.784 178.161 177.300 0.129 0.000 1.225 88 P CA 0.387 63.552 63.100 0.109 0.000 0.768 88 P CB -0.285 31.494 31.700 0.131 0.000 1.020 89 H N -0.881 118.283 119.070 0.156 0.000 2.387 89 H HA -0.152 4.404 4.556 0.000 0.000 0.299 89 H C 1.644 177.035 175.328 0.105 0.000 1.090 89 H CA 1.343 57.508 56.048 0.195 0.000 1.332 89 H CB -0.710 29.139 29.762 0.145 0.000 1.386 89 H HN 0.045 nan 8.280 nan 0.000 0.516 90 F N 1.570 121.513 119.950 -0.012 0.000 2.115 90 F HA -0.287 4.242 4.527 0.002 0.000 0.300 90 F C 1.751 177.433 175.800 -0.197 0.000 1.092 90 F CA 2.093 60.035 58.000 -0.096 0.000 1.245 90 F CB -0.352 38.614 39.000 -0.057 0.000 0.995 90 F HN 0.230 nan 8.300 nan 0.000 0.481 91 D N -0.835 119.310 120.400 -0.425 0.000 2.178 91 D HA -0.215 4.425 4.640 -0.000 0.000 0.201 91 D C 1.977 177.884 176.300 -0.656 0.000 0.980 91 D CA 1.609 55.223 54.000 -0.644 0.000 0.842 91 D CB -0.619 39.774 40.800 -0.678 0.000 0.948 91 D HN 0.414 nan 8.370 nan 0.000 0.472 92 Y N 0.368 120.492 120.300 -0.293 0.000 2.448 92 Y HA 0.022 4.571 4.550 -0.001 0.000 0.289 92 Y C 2.462 178.167 175.900 -0.326 0.000 1.114 92 Y CA -0.091 57.838 58.100 -0.285 0.000 1.235 92 Y CB -0.509 37.791 38.460 -0.266 0.000 1.045 92 Y HN -0.186 nan 8.280 nan 0.000 0.554 93 V N -1.335 118.400 119.914 -0.297 0.000 2.307 93 V HA -0.304 3.816 4.120 -0.000 0.000 0.245 93 V C 2.213 178.159 176.094 -0.247 0.000 1.045 93 V CA 1.843 63.982 62.300 -0.268 0.000 1.024 93 V CB -0.990 30.671 31.823 -0.271 0.000 0.651 93 V HN 0.483 nan 8.190 nan 0.000 0.449 94 C N 0.007 119.090 119.300 -0.360 0.000 2.435 94 C HA -0.116 4.344 4.460 -0.000 0.000 0.279 94 C C 2.486 177.347 174.990 -0.215 0.000 1.321 94 C CA 0.526 59.352 59.018 -0.321 0.000 1.752 94 C CB -1.085 26.360 27.740 -0.492 0.000 1.959 94 C HN 0.575 nan 8.230 nan 0.000 0.500 95 D N 1.295 121.575 120.400 -0.199 0.000 2.104 95 D HA -0.096 4.544 4.640 -0.000 0.000 0.194 95 D C 2.323 178.577 176.300 -0.077 0.000 0.994 95 D CA 1.869 55.801 54.000 -0.112 0.000 0.830 95 D CB -0.467 40.302 40.800 -0.053 0.000 0.959 95 D HN 0.468 nan 8.370 nan 0.000 0.452 96 A N 0.267 123.042 122.820 -0.075 0.000 1.877 96 A HA -0.155 4.164 4.320 -0.000 0.000 0.216 96 A C 2.513 180.061 177.584 -0.059 0.000 1.186 96 A CA 1.466 53.468 52.037 -0.059 0.000 0.620 96 A CB -0.878 18.086 19.000 -0.060 0.000 0.822 96 A HN 0.150 nan 8.150 nan 0.000 0.443 97 V N -0.215 119.653 119.914 -0.076 0.000 2.287 97 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 97 V C 2.764 178.826 176.094 -0.054 0.000 1.053 97 V CA 2.561 64.823 62.300 -0.064 0.000 1.027 97 V CB -1.320 30.457 31.823 -0.076 0.000 0.646 97 V HN 0.627 nan 8.190 nan 0.000 0.447 98 T N -0.568 113.947 114.554 -0.064 0.000 2.652 98 T HA -0.294 4.056 4.350 -0.000 0.000 0.267 98 T C 1.945 176.622 174.700 -0.039 0.000 1.039 98 T CA 1.990 64.059 62.100 -0.052 0.000 1.153 98 T CB -0.289 68.542 68.868 -0.061 0.000 0.863 98 T HN 0.556 nan 8.240 nan 0.000 0.428 99 Q N 0.046 119.824 119.800 -0.038 0.000 2.084 99 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 99 Q C 2.731 178.716 176.000 -0.024 0.000 0.978 99 Q CA 1.363 57.150 55.803 -0.028 0.000 0.844 99 Q CB -0.485 28.238 28.738 -0.026 0.000 0.898 99 Q HN 0.601 nan 8.270 nan 0.000 0.426 100 G N 1.055 109.840 108.800 -0.026 0.000 2.453 100 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.215 100 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.215 100 G C 1.406 176.296 174.900 -0.018 0.000 1.201 100 G CA 0.628 45.715 45.100 -0.021 0.000 0.784 100 G HN 0.166 nan 8.290 nan 0.000 0.545 101 L N 0.481 121.692 121.223 -0.021 0.000 2.046 101 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 101 L C 3.192 180.054 176.870 -0.014 0.000 1.077 101 L CA 1.638 56.468 54.840 -0.017 0.000 0.747 101 L CB -1.141 40.906 42.059 -0.019 0.000 0.896 101 L HN 0.201 nan 8.230 nan 0.000 0.432 102 T N -0.731 113.814 114.554 -0.016 0.000 2.720 102 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 102 T C 2.042 176.736 174.700 -0.010 0.000 1.037 102 T CA 1.345 63.438 62.100 -0.013 0.000 1.144 102 T CB -0.256 68.602 68.868 -0.015 0.000 0.864 102 T HN 0.263 nan 8.240 nan 0.000 0.444 103 R N 0.528 121.022 120.500 -0.011 0.000 2.081 103 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 103 R C 2.349 178.646 176.300 -0.005 0.000 1.131 103 R CA 1.112 57.207 56.100 -0.008 0.000 0.960 103 R CB -0.466 29.829 30.300 -0.009 0.000 0.856 103 R HN 0.258 nan 8.270 nan 0.000 0.436 104 V N 0.970 120.881 119.914 -0.006 0.000 2.307 104 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 104 V C 2.453 178.547 176.094 -0.000 0.000 1.045 104 V CA 2.053 64.352 62.300 -0.003 0.000 1.024 104 V CB -0.416 31.405 31.823 -0.003 0.000 0.651 104 V HN 0.568 nan 8.190 nan 0.000 0.449 105 S N 0.572 116.270 115.700 -0.002 0.000 2.365 105 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 105 S C 1.934 176.534 174.600 0.001 0.000 1.039 105 S CA 1.833 60.033 58.200 -0.000 0.000 1.033 105 S CB -0.709 62.490 63.200 -0.003 0.000 0.887 105 S HN 0.521 nan 8.310 nan 0.000 0.447 106 L N 1.128 122.351 121.223 -0.001 0.000 2.179 106 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 106 L C 2.327 179.198 176.870 0.001 0.000 1.096 106 L CA 0.988 55.828 54.840 -0.000 0.000 0.779 106 L CB -0.661 41.397 42.059 -0.002 0.000 0.922 106 L HN 0.181 nan 8.230 nan 0.000 0.443 107 D N 0.177 120.578 120.400 0.001 0.000 2.104 107 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 107 D C 2.238 178.540 176.300 0.005 0.000 0.994 107 D CA 1.924 55.926 54.000 0.002 0.000 0.830 107 D CB -0.013 40.788 40.800 0.002 0.000 0.959 107 D HN 0.319 nan 8.370 nan 0.000 0.452 108 S N -1.474 114.230 115.700 0.006 0.000 2.540 108 S HA 0.155 4.625 4.470 -0.000 0.000 0.218 108 S C 0.540 175.146 174.600 0.010 0.000 0.977 108 S CA 0.067 58.273 58.200 0.009 0.000 0.918 108 S CB 0.351 63.559 63.200 0.013 0.000 0.806 108 S HN -0.026 nan 8.310 nan 0.000 0.496 109 S N 0.996 116.701 115.700 0.007 0.000 3.631 109 S HA -0.119 4.351 4.470 -0.000 0.000 0.366 109 S C -0.159 174.446 174.600 0.009 0.000 0.993 109 S CA 0.975 59.179 58.200 0.007 0.000 1.167 109 S CB -2.168 61.036 63.200 0.007 0.000 0.909 109 S HN 0.789 nan 8.310 nan 0.000 0.478 110 T N 2.075 116.635 114.554 0.009 0.000 2.881 110 T HA 0.494 4.843 4.350 -0.000 0.000 0.290 110 T C -2.934 171.771 174.700 0.008 0.000 1.000 110 T CA -1.454 60.653 62.100 0.013 0.000 0.978 110 T CB 1.979 70.860 68.868 0.021 0.000 0.997 110 T HN -0.192 nan 8.240 nan 0.000 0.443 111 P HA 0.197 nan 4.420 nan 0.000 0.265 111 P C -0.654 176.646 177.300 0.001 0.000 1.222 111 P CA -0.353 62.749 63.100 0.003 0.000 0.767 111 P CB 0.080 31.782 31.700 0.003 0.000 0.801 112 I N 2.891 123.459 120.570 -0.003 0.000 2.361 112 I HA 0.298 4.468 4.170 -0.000 0.000 0.282 112 I C 0.798 176.910 176.117 -0.008 0.000 1.075 112 I CA -1.540 59.756 61.300 -0.007 0.000 1.205 112 I CB -0.118 37.877 38.000 -0.008 0.000 1.406 112 I HN 0.259 nan 8.210 nan 0.000 0.481 113 A N 5.098 127.913 122.820 -0.008 0.000 2.540 113 A HA 0.066 4.386 4.320 -0.000 0.000 0.239 113 A C 0.465 178.044 177.584 -0.009 0.000 1.061 113 A CA 0.028 52.060 52.037 -0.008 0.000 0.758 113 A CB -0.241 18.755 19.000 -0.007 0.000 0.991 113 A HN 0.781 nan 8.150 nan 0.000 0.502 114 N N 1.634 120.329 118.700 -0.008 0.000 2.527 114 N HA 0.454 5.194 4.740 -0.000 0.000 0.236 114 N C 0.431 175.938 175.510 -0.005 0.000 0.999 114 N CA 0.161 53.206 53.050 -0.009 0.000 0.935 114 N CB 0.550 39.029 38.487 -0.012 0.000 1.132 114 N HN 0.681 nan 8.380 nan 0.000 0.511 115 G N 2.423 111.222 108.800 -0.003 0.000 4.547 115 G HA2 0.215 4.175 3.960 -0.000 0.000 0.301 115 G HA3 0.215 4.175 3.960 -0.000 0.000 0.301 115 G C -0.528 174.376 174.900 0.008 0.000 1.240 115 G CA -0.131 44.971 45.100 0.003 0.000 0.970 115 G HN 0.390 nan 8.290 nan 0.000 0.574 116 V N 1.991 121.907 119.914 0.005 0.000 2.333 116 V HA 0.317 4.437 4.120 -0.000 0.000 0.274 116 V C 0.448 176.551 176.094 0.015 0.000 1.028 116 V CA -0.666 61.640 62.300 0.010 0.000 0.851 116 V CB 1.184 33.006 31.823 -0.002 0.000 1.000 116 V HN 0.290 nan 8.190 nan 0.000 0.456 117 L N 5.066 126.304 121.223 0.026 0.000 2.456 117 L HA 0.350 4.690 4.340 -0.000 0.000 0.272 117 L C 0.632 177.535 176.870 0.056 0.000 1.189 117 L CA 0.411 55.270 54.840 0.031 0.000 0.846 117 L CB 0.893 42.966 42.059 0.023 0.000 1.111 117 L HN 0.817 nan 8.230 nan 0.000 0.475 118 T N -1.310 113.289 114.554 0.075 0.000 3.008 118 T HA 0.509 4.859 4.350 -0.000 0.000 0.328 118 T C -0.283 174.516 174.700 0.164 0.000 1.020 118 T CA -0.818 61.386 62.100 0.173 0.000 1.043 118 T CB 1.016 69.973 68.868 0.148 0.000 1.010 118 T HN 0.646 nan 8.240 nan 0.000 0.466 119 T N 0.274 114.882 114.554 0.089 0.000 2.926 119 T HA 0.535 4.884 4.350 -0.000 0.000 0.289 119 T C 0.625 175.217 174.700 -0.181 0.000 1.054 119 T CA -0.975 61.108 62.100 -0.029 0.000 1.015 119 T CB 1.678 70.517 68.868 -0.049 0.000 1.167 119 T HN 0.221 nan 8.240 nan 0.000 0.526 120 N N 0.590 119.196 118.700 -0.157 0.000 2.336 120 N HA 0.106 4.846 4.740 -0.000 0.000 0.177 120 N C 0.848 176.254 175.510 -0.175 0.000 1.018 120 N CA 1.070 53.995 53.050 -0.209 0.000 0.878 120 N CB 0.119 38.528 38.487 -0.129 0.000 0.997 120 N HN 0.936 nan 8.380 nan 0.000 0.433 121 T N -2.938 111.544 114.554 -0.120 0.000 2.887 121 T HA 0.316 4.666 4.350 -0.000 0.000 0.292 121 T C 0.761 175.409 174.700 -0.086 0.000 1.087 121 T CA -0.762 61.282 62.100 -0.093 0.000 1.009 121 T CB 2.638 71.467 68.868 -0.064 0.000 1.203 121 T HN -0.105 nan 8.240 nan 0.000 0.518 122 E N -0.077 120.080 120.200 -0.072 0.000 2.107 122 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 122 E C 1.767 178.336 176.600 -0.052 0.000 0.982 122 E CA 0.800 57.157 56.400 -0.072 0.000 0.809 122 E CB 0.051 29.721 29.700 -0.049 0.000 0.756 122 E HN 0.766 nan 8.360 nan 0.000 0.459 123 E N 0.601 120.777 120.200 -0.039 0.000 2.058 123 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 123 E C 2.044 178.627 176.600 -0.029 0.000 0.997 123 E CA 1.337 57.720 56.400 -0.029 0.000 0.801 123 E CB 0.011 29.697 29.700 -0.024 0.000 0.746 123 E HN 0.386 nan 8.360 nan 0.000 0.450 124 Q N -0.189 119.590 119.800 -0.036 0.000 2.096 124 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 124 Q C 2.180 178.163 176.000 -0.028 0.000 0.982 124 Q CA 1.597 57.381 55.803 -0.031 0.000 0.850 124 Q CB -0.208 28.508 28.738 -0.037 0.000 0.901 124 Q HN 0.309 nan 8.270 nan 0.000 0.422 125 A N 0.833 123.628 122.820 -0.040 0.000 1.873 125 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 125 A C 2.087 179.656 177.584 -0.024 0.000 1.186 125 A CA 1.071 53.086 52.037 -0.037 0.000 0.616 125 A CB -0.692 18.267 19.000 -0.069 0.000 0.823 125 A HN 0.286 nan 8.150 nan 0.000 0.442 126 L N -0.704 120.504 121.223 -0.024 0.000 2.079 126 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 126 L C 2.125 178.991 176.870 -0.008 0.000 1.081 126 L CA 1.745 56.578 54.840 -0.012 0.000 0.752 126 L CB -0.480 41.572 42.059 -0.012 0.000 0.896 126 L HN 0.381 nan 8.230 nan 0.000 0.433 127 D N -0.342 120.052 120.400 -0.010 0.000 2.347 127 D HA -0.084 4.556 4.640 -0.000 0.000 0.215 127 D C 1.607 177.904 176.300 -0.005 0.000 0.976 127 D CA 0.647 54.642 54.000 -0.007 0.000 0.884 127 D CB 0.270 41.064 40.800 -0.009 0.000 0.915 127 D HN 0.118 nan 8.370 nan 0.000 0.526 128 R N -1.011 119.487 120.500 -0.004 0.000 2.577 128 R HA 0.433 4.773 4.340 -0.000 0.000 0.344 128 R C 0.884 177.186 176.300 0.003 0.000 1.037 128 R CA 0.155 56.255 56.100 -0.001 0.000 1.102 128 R CB 1.122 31.421 30.300 -0.001 0.000 1.313 128 R HN -0.017 nan 8.270 nan 0.000 0.561 129 A N 0.060 122.882 122.820 0.003 0.000 2.140 129 A HA 0.378 4.698 4.320 -0.000 0.000 0.209 129 A C 1.276 178.865 177.584 0.008 0.000 1.181 129 A CA 0.619 52.660 52.037 0.008 0.000 0.824 129 A CB 0.402 19.409 19.000 0.011 0.000 0.879 129 A HN 0.306 nan 8.150 nan 0.000 0.480 130 G N -0.508 108.295 108.800 0.006 0.000 2.167 130 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.194 130 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.194 130 G C -0.060 174.843 174.900 0.006 0.000 1.027 130 G CA 0.064 45.167 45.100 0.005 0.000 0.717 130 G HN 0.367 nan 8.290 nan 0.000 0.501 131 L N -0.576 120.650 121.223 0.005 0.000 2.468 131 L HA 0.356 4.696 4.340 -0.000 0.000 0.254 131 L C -0.088 176.784 176.870 0.004 0.000 1.171 131 L CA -1.915 52.928 54.840 0.005 0.000 0.809 131 L CB 0.407 42.469 42.059 0.005 0.000 1.155 131 L HN -0.091 nan 8.230 nan 0.000 0.473 132 P HA -0.220 nan 4.420 nan 0.000 0.222 132 P C 0.841 178.141 177.300 0.002 0.000 1.157 132 P CA 1.783 64.885 63.100 0.003 0.000 0.905 132 P CB -0.061 31.641 31.700 0.002 0.000 0.792 133 T N -5.581 108.974 114.554 0.001 0.000 3.248 133 T HA 0.331 4.680 4.350 -0.000 0.000 0.271 133 T C 0.348 175.048 174.700 -0.001 0.000 1.005 133 T CA -0.493 61.607 62.100 0.000 0.000 0.902 133 T CB -0.579 68.289 68.868 -0.000 0.000 1.102 133 T HN -0.169 nan 8.240 nan 0.000 0.548 134 S N 0.846 116.546 115.700 -0.000 0.000 2.601 134 S HA 0.624 5.094 4.470 -0.000 0.000 0.271 134 S C 1.575 176.174 174.600 -0.001 0.000 1.305 134 S CA -0.303 57.897 58.200 -0.001 0.000 1.022 134 S CB 1.170 64.370 63.200 0.001 0.000 0.940 134 S HN 0.599 nan 8.310 nan 0.000 0.525 135 A N 1.003 123.822 122.820 -0.002 0.000 2.067 135 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 135 A C 0.764 178.348 177.584 -0.001 0.000 1.156 135 A CA 0.741 52.777 52.037 -0.002 0.000 0.683 135 A CB -0.068 18.930 19.000 -0.003 0.000 0.808 135 A HN 0.805 nan 8.150 nan 0.000 0.455 136 E N -1.394 118.806 120.200 -0.000 0.000 2.423 136 E HA 0.352 4.702 4.350 -0.000 0.000 0.280 136 E C -2.371 174.230 176.600 0.002 0.000 1.030 136 E CA -0.663 55.737 56.400 0.001 0.000 0.812 136 E CB 1.387 31.087 29.700 0.000 0.000 1.313 136 E HN -0.015 nan 8.360 nan 0.000 0.456 137 D N 1.816 122.217 120.400 0.002 0.000 2.358 137 D HA 0.235 4.875 4.640 -0.000 0.000 0.253 137 D C 0.019 176.322 176.300 0.004 0.000 1.288 137 D CA -0.255 53.748 54.000 0.004 0.000 0.950 137 D CB 1.131 41.934 40.800 0.004 0.000 1.197 137 D HN 0.400 nan 8.370 nan 0.000 0.550 138 K N 1.184 121.587 120.400 0.005 0.000 2.211 138 K HA -0.031 4.288 4.320 -0.000 0.000 0.203 138 K C 1.832 178.435 176.600 0.005 0.000 1.050 138 K CA 0.973 57.263 56.287 0.005 0.000 0.945 138 K CB 0.186 32.690 32.500 0.006 0.000 0.732 138 K HN 0.454 nan 8.250 nan 0.000 0.451 139 G N 0.947 109.751 108.800 0.007 0.000 2.422 139 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 139 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 139 G C 1.527 176.429 174.900 0.004 0.000 1.146 139 G CA 0.992 46.096 45.100 0.007 0.000 0.769 139 G HN 0.356 nan 8.290 nan 0.000 0.547 140 A N 0.462 123.285 122.820 0.004 0.000 1.874 140 A HA 0.023 4.343 4.320 -0.000 0.000 0.214 140 A C 2.335 179.920 177.584 0.002 0.000 1.189 140 A CA 1.663 53.702 52.037 0.003 0.000 0.615 140 A CB -0.386 18.616 19.000 0.003 0.000 0.830 140 A HN 0.425 nan 8.150 nan 0.000 0.443 141 Q N -0.186 119.615 119.800 0.002 0.000 2.061 141 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 141 Q C 2.392 178.392 176.000 0.000 0.000 0.984 141 Q CA 1.619 57.422 55.803 0.001 0.000 0.846 141 Q CB -0.481 28.258 28.738 0.001 0.000 0.902 141 Q HN 0.655 nan 8.270 nan 0.000 0.421 142 A N 0.858 123.679 122.820 0.000 0.000 1.902 142 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 142 A C 2.288 179.871 177.584 -0.002 0.000 1.181 142 A CA 1.953 53.990 52.037 -0.001 0.000 0.623 142 A CB -0.921 18.078 19.000 -0.001 0.000 0.818 142 A HN 0.383 nan 8.150 nan 0.000 0.443 143 T N -0.370 114.183 114.554 -0.001 0.000 2.777 143 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 143 T C 1.825 176.525 174.700 0.000 0.000 1.040 143 T CA 1.426 63.525 62.100 -0.001 0.000 1.141 143 T CB -0.455 68.413 68.868 0.000 0.000 0.868 143 T HN 0.147 nan 8.240 nan 0.000 0.444 144 V N 1.767 121.681 119.914 0.000 0.000 2.490 144 V HA -0.153 3.967 4.120 -0.000 0.000 0.250 144 V C 2.884 178.978 176.094 -0.000 0.000 1.061 144 V CA 1.566 63.867 62.300 0.000 0.000 1.064 144 V CB -1.202 30.621 31.823 0.000 0.000 0.670 144 V HN 0.544 nan 8.190 nan 0.000 0.461 145 A N -0.029 122.790 122.820 -0.001 0.000 1.898 145 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 145 A C 2.433 180.016 177.584 -0.001 0.000 1.181 145 A CA 1.877 53.913 52.037 -0.002 0.000 0.620 145 A CB -0.710 18.289 19.000 -0.002 0.000 0.819 145 A HN 0.536 nan 8.150 nan 0.000 0.442 146 A N -0.043 122.777 122.820 -0.001 0.000 1.858 146 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 146 A C 2.166 179.751 177.584 0.002 0.000 1.190 146 A CA 1.495 53.532 52.037 -0.000 0.000 0.617 146 A CB -0.710 18.289 19.000 -0.001 0.000 0.827 146 A HN 0.456 nan 8.150 nan 0.000 0.443 147 L N -0.811 120.413 121.223 0.002 0.000 2.083 147 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 147 L C 3.059 179.929 176.870 -0.001 0.000 1.083 147 L CA 1.123 55.965 54.840 0.003 0.000 0.752 147 L CB -0.600 41.461 42.059 0.003 0.000 0.899 147 L HN 0.466 nan 8.230 nan 0.000 0.433 148 A N -0.190 122.629 122.820 -0.002 0.000 1.929 148 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 148 A C 2.346 179.927 177.584 -0.005 0.000 1.176 148 A CA 1.990 54.025 52.037 -0.004 0.000 0.628 148 A CB -0.762 18.236 19.000 -0.003 0.000 0.816 148 A HN 0.411 nan 8.150 nan 0.000 0.444 149 T N 0.383 114.935 114.554 -0.003 0.000 2.867 149 T HA 0.054 4.404 4.350 -0.000 0.000 0.268 149 T C 2.148 176.845 174.700 -0.004 0.000 1.057 149 T CA 1.274 63.372 62.100 -0.003 0.000 1.136 149 T CB -0.395 68.472 68.868 -0.002 0.000 0.874 149 T HN 0.548 nan 8.240 nan 0.000 0.466 150 A N 1.434 124.253 122.820 -0.003 0.000 1.902 150 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 150 A C 2.317 179.893 177.584 -0.013 0.000 1.181 150 A CA 1.083 53.118 52.037 -0.003 0.000 0.623 150 A CB -0.884 18.118 19.000 0.004 0.000 0.818 150 A HN 0.454 nan 8.150 nan 0.000 0.443 151 L N -0.845 120.369 121.223 -0.016 0.000 2.046 151 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 151 L C 2.830 179.680 176.870 -0.034 0.000 1.077 151 L CA 1.760 56.584 54.840 -0.027 0.000 0.747 151 L CB -0.674 41.372 42.059 -0.022 0.000 0.896 151 L HN 0.360 nan 8.230 nan 0.000 0.432 152 T N 0.106 114.647 114.554 -0.022 0.000 2.708 152 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 152 T C 1.931 176.619 174.700 -0.021 0.000 1.037 152 T CA 1.218 63.306 62.100 -0.019 0.000 1.146 152 T CB -0.238 68.624 68.868 -0.010 0.000 0.865 152 T HN 0.188 nan 8.240 nan 0.000 0.435 153 L N 0.474 121.688 121.223 -0.016 0.000 2.079 153 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 153 L C 2.801 179.657 176.870 -0.023 0.000 1.081 153 L CA 1.302 56.134 54.840 -0.012 0.000 0.752 153 L CB -0.472 41.583 42.059 -0.005 0.000 0.896 153 L HN 0.174 nan 8.230 nan 0.000 0.433 154 R N -0.073 120.401 120.500 -0.043 0.000 2.096 154 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 154 R C 2.316 178.527 176.300 -0.148 0.000 1.127 154 R CA 1.172 57.226 56.100 -0.078 0.000 0.968 154 R CB 0.012 30.262 30.300 -0.082 0.000 0.861 154 R HN 0.232 nan 8.270 nan 0.000 0.440 155 E N 0.464 120.585 120.200 -0.133 0.000 2.072 155 E HA -0.114 4.236 4.350 -0.000 0.000 0.190 155 E C 2.025 178.606 176.600 -0.032 0.000 0.982 155 E CA 0.986 57.285 56.400 -0.168 0.000 0.803 155 E CB -0.002 29.648 29.700 -0.084 0.000 0.755 155 E HN 0.384 nan 8.360 nan 0.000 0.453 156 L N 0.396 121.620 121.223 0.003 0.000 2.046 156 L HA -0.109 4.230 4.340 -0.000 0.000 0.208 156 L C 1.777 178.691 176.870 0.073 0.000 1.077 156 L CA 0.925 55.791 54.840 0.043 0.000 0.747 156 L CB -0.386 41.686 42.059 0.022 0.000 0.896 156 L HN -0.065 nan 8.230 nan 0.000 0.432 157 R N 0.175 120.708 120.500 0.055 0.000 2.747 157 R HA 0.370 4.710 4.340 -0.000 0.000 0.278 157 R C 0.277 176.664 176.300 0.145 0.000 1.153 157 R CA -0.158 55.984 56.100 0.069 0.000 1.206 157 R CB 0.134 30.455 30.300 0.035 0.000 1.161 157 R HN 0.107 nan 8.270 nan 0.000 0.589 158 A N 2.317 125.200 122.820 0.104 0.000 2.476 158 A HA 0.107 4.426 4.320 -0.000 0.000 0.275 158 A C -0.293 177.392 177.584 0.168 0.000 1.133 158 A CA 0.186 52.285 52.037 0.104 0.000 0.797 158 A CB -0.509 18.521 19.000 0.049 0.000 1.081 158 A HN 0.808 nan 8.150 nan 0.000 0.510 159 H N 0.394 119.465 119.070 0.000 0.000 2.990 159 H HA 0.736 5.291 4.556 -0.001 0.000 0.343 159 H C -0.416 174.912 175.328 -0.000 0.000 1.270 159 H CA -0.183 55.865 56.048 -0.000 0.000 1.118 159 H CB 0.808 30.570 29.762 0.000 0.000 1.861 159 H HN 0.624 nan 8.280 nan 0.000 0.544 160 S N 0.000 115.672 115.700 -0.046 0.000 2.498 160 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 160 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 160 S CB 0.000 63.205 63.200 0.009 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517