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 2c97_1_E 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 0.000 177.586 177.584 0.004 0.000 1.274 15 A CA 0.000 52.038 52.037 0.002 0.000 0.836 15 A CB 0.000 19.003 19.000 0.006 0.000 0.831 16 S N -0.259 115.442 115.700 0.002 0.000 2.440 16 S HA -0.041 4.430 4.470 0.001 0.000 0.240 16 S C 1.709 176.311 174.600 0.003 0.000 1.014 16 S CA 1.912 60.114 58.200 0.003 0.000 0.980 16 S CB -0.610 62.590 63.200 0.001 0.000 0.775 16 S HN 1.306 nan 8.310 nan 0.000 0.499 17 G N 1.012 109.812 108.800 0.000 0.000 2.777 17 G HA2 0.275 4.235 3.960 0.001 0.000 0.211 17 G HA3 0.275 4.235 3.960 0.001 0.000 0.211 17 G C 0.454 175.356 174.900 0.004 0.000 1.149 17 G CA 0.332 45.432 45.100 -0.001 0.000 0.785 17 G HN 0.760 nan 8.290 nan 0.000 0.536 18 V N -0.553 119.368 119.914 0.011 0.000 2.614 18 V HA 0.597 4.718 4.120 0.001 0.000 0.291 18 V C -0.171 175.944 176.094 0.034 0.000 1.049 18 V CA -1.178 61.134 62.300 0.020 0.000 1.038 18 V CB 0.963 32.800 31.823 0.023 0.000 0.980 18 V HN 0.138 nan 8.190 nan 0.000 0.481 19 R N 4.746 125.271 120.500 0.041 0.000 2.248 19 R HA 0.569 4.910 4.340 0.001 0.000 0.337 19 R C -0.596 175.813 176.300 0.183 0.000 1.106 19 R CA -0.257 55.886 56.100 0.072 0.000 0.959 19 R CB 0.802 31.085 30.300 -0.028 0.000 1.075 19 R HN 0.821 nan 8.270 nan 0.000 0.480 20 L N 2.311 123.647 121.223 0.188 0.000 2.307 20 L HA 0.735 5.076 4.340 0.001 0.000 0.284 20 L C -0.787 176.113 176.870 0.051 0.000 1.023 20 L CA -0.316 54.596 54.840 0.119 0.000 0.810 20 L CB 1.669 43.760 42.059 0.053 0.000 1.231 20 L HN 0.668 nan 8.230 nan 0.000 0.423 21 A N 6.082 128.818 122.820 -0.139 0.000 2.350 21 A HA 0.839 5.160 4.320 0.001 0.000 0.324 21 A C -0.998 176.487 177.584 -0.164 0.000 1.118 21 A CA -0.500 51.325 52.037 -0.352 0.000 0.783 21 A CB 0.851 19.382 19.000 -0.782 0.000 1.236 21 A HN 0.669 nan 8.150 nan 0.000 0.457 22 I N 2.049 122.542 120.570 -0.129 0.000 2.447 22 I HA 0.426 4.596 4.170 0.001 0.000 0.287 22 I C -0.724 175.356 176.117 -0.062 0.000 1.023 22 I CA -0.891 60.367 61.300 -0.070 0.000 1.083 22 I CB 1.980 39.958 38.000 -0.037 0.000 1.245 22 I HN 0.386 nan 8.210 nan 0.000 0.434 23 V N 6.442 126.329 119.914 -0.046 0.000 2.384 23 V HA 0.862 4.982 4.120 0.001 0.000 0.287 23 V C -0.356 175.733 176.094 -0.008 0.000 1.020 23 V CA -0.087 62.197 62.300 -0.028 0.000 0.850 23 V CB 1.393 33.198 31.823 -0.030 0.000 0.987 23 V HN 0.811 nan 8.190 nan 0.000 0.436 24 A N 5.293 128.116 122.820 0.005 0.000 2.330 24 A HA 0.838 5.158 4.320 0.001 0.000 0.313 24 A C 0.174 177.780 177.584 0.036 0.000 1.124 24 A CA -0.071 51.979 52.037 0.021 0.000 0.774 24 A CB 1.559 20.571 19.000 0.021 0.000 1.198 24 A HN 1.335 nan 8.150 nan 0.000 0.465 25 S N 1.489 117.222 115.700 0.054 0.000 2.640 25 S HA 0.519 4.990 4.470 0.001 0.000 0.262 25 S C 0.655 175.315 174.600 0.099 0.000 1.232 25 S CA 0.318 58.566 58.200 0.081 0.000 0.988 25 S CB 1.078 64.337 63.200 0.097 0.000 1.034 25 S HN 0.705 nan 8.310 nan 0.000 0.569 26 S N -1.782 113.995 115.700 0.129 0.000 2.679 26 S HA 0.202 4.673 4.470 0.001 0.000 0.258 26 S C -0.184 174.474 174.600 0.097 0.000 1.068 26 S CA -0.600 57.656 58.200 0.093 0.000 1.115 26 S CB -0.057 63.171 63.200 0.047 0.000 1.078 26 S HN 0.713 nan 8.310 nan 0.000 0.603 27 W N 5.498 126.773 121.300 -0.041 0.000 2.417 27 W HA 0.038 4.699 4.660 0.002 0.000 0.332 27 W C -0.261 176.184 176.519 -0.124 0.000 1.413 27 W CA 1.313 58.570 57.345 -0.147 0.000 1.299 27 W CB -0.363 29.008 29.460 -0.148 0.000 1.304 27 W HN 0.470 nan 8.180 nan 0.000 0.565 28 H N 2.635 121.746 119.070 0.067 0.000 3.025 28 H HA -0.143 4.414 4.556 0.000 0.000 0.350 28 H C 1.223 176.579 175.328 0.046 0.000 1.201 28 H CA 0.746 56.838 56.048 0.074 0.000 1.164 28 H CB -1.621 28.238 29.762 0.162 0.000 1.593 28 H HN 0.677 nan 8.280 nan 0.000 0.420 29 G N 1.395 110.235 108.800 0.068 0.000 2.446 29 G HA2 -0.328 3.632 3.960 0.001 0.000 0.217 29 G HA3 -0.328 3.632 3.960 0.001 0.000 0.217 29 G C 1.602 176.535 174.900 0.054 0.000 1.168 29 G CA 1.109 46.235 45.100 0.042 0.000 0.771 29 G HN 0.520 nan 8.290 nan 0.000 0.551 30 K N 0.164 120.595 120.400 0.053 0.000 2.032 30 K HA -0.056 4.264 4.320 0.001 0.000 0.209 30 K C 2.532 179.162 176.600 0.050 0.000 1.048 30 K CA 1.362 57.675 56.287 0.042 0.000 0.927 30 K CB -0.287 32.234 32.500 0.034 0.000 0.712 30 K HN 0.411 nan 8.250 nan 0.000 0.441 31 I N 0.748 121.361 120.570 0.072 0.000 2.252 31 I HA -0.337 3.833 4.170 0.001 0.000 0.245 31 I C 2.544 178.702 176.117 0.069 0.000 1.102 31 I CA 0.879 62.218 61.300 0.065 0.000 1.385 31 I CB -0.428 37.611 38.000 0.065 0.000 1.064 31 I HN 0.314 nan 8.210 nan 0.000 0.414 32 C N 0.871 120.226 119.300 0.092 0.000 2.429 32 C HA -0.172 4.288 4.460 0.001 0.000 0.277 32 C C 2.473 177.493 174.990 0.051 0.000 1.262 32 C CA 0.838 59.904 59.018 0.079 0.000 1.733 32 C CB -1.055 26.742 27.740 0.096 0.000 2.010 32 C HN 0.521 nan 8.230 nan 0.000 0.483 33 D N 1.018 121.444 120.400 0.043 0.000 2.123 33 D HA -0.098 4.542 4.640 0.001 0.000 0.196 33 D C 2.275 178.590 176.300 0.025 0.000 0.992 33 D CA 1.746 55.763 54.000 0.029 0.000 0.833 33 D CB -0.537 40.278 40.800 0.024 0.000 0.954 33 D HN 0.516 nan 8.370 nan 0.000 0.455 34 A N 0.545 123.382 122.820 0.028 0.000 1.877 34 A HA -0.128 4.193 4.320 0.001 0.000 0.216 34 A C 2.392 179.989 177.584 0.021 0.000 1.186 34 A CA 0.950 53.000 52.037 0.022 0.000 0.620 34 A CB -0.787 18.226 19.000 0.022 0.000 0.822 34 A HN 0.212 nan 8.150 nan 0.000 0.443 35 L N -1.160 120.079 121.223 0.026 0.000 2.017 35 L HA -0.189 4.151 4.340 0.001 0.000 0.208 35 L C 2.579 179.460 176.870 0.018 0.000 1.073 35 L CA 1.294 56.148 54.840 0.023 0.000 0.745 35 L CB -0.605 41.472 42.059 0.030 0.000 0.894 35 L HN 0.453 nan 8.230 nan 0.000 0.432 36 L N 0.425 121.660 121.223 0.020 0.000 2.046 36 L HA -0.259 4.081 4.340 0.001 0.000 0.208 36 L C 2.047 178.924 176.870 0.011 0.000 1.077 36 L CA 2.088 56.936 54.840 0.014 0.000 0.747 36 L CB -0.669 41.399 42.059 0.016 0.000 0.896 36 L HN 0.242 nan 8.230 nan 0.000 0.432 37 D N -1.118 119.289 120.400 0.013 0.000 2.123 37 D HA -0.153 4.488 4.640 0.001 0.000 0.196 37 D C 2.151 178.456 176.300 0.009 0.000 0.992 37 D CA 1.431 55.437 54.000 0.010 0.000 0.833 37 D CB -0.378 40.428 40.800 0.011 0.000 0.954 37 D HN 0.431 nan 8.370 nan 0.000 0.455 38 G N -0.009 108.797 108.800 0.010 0.000 2.404 38 G HA2 -0.166 3.795 3.960 0.001 0.000 0.215 38 G HA3 -0.166 3.795 3.960 0.001 0.000 0.215 38 G C 1.721 176.625 174.900 0.007 0.000 1.174 38 G CA 1.086 46.191 45.100 0.009 0.000 0.780 38 G HN 0.419 nan 8.290 nan 0.000 0.537 39 A N 0.850 123.675 122.820 0.007 0.000 1.883 39 A HA -0.046 4.275 4.320 0.001 0.000 0.217 39 A C 2.431 180.018 177.584 0.005 0.000 1.186 39 A CA 1.745 53.785 52.037 0.005 0.000 0.624 39 A CB -0.451 18.551 19.000 0.003 0.000 0.822 39 A HN 0.346 nan 8.150 nan 0.000 0.444 40 R N -0.484 120.019 120.500 0.006 0.000 2.105 40 R HA -0.127 4.213 4.340 0.001 0.000 0.239 40 R C 2.265 178.569 176.300 0.007 0.000 1.135 40 R CA 1.772 57.875 56.100 0.006 0.000 0.967 40 R CB -0.249 30.055 30.300 0.007 0.000 0.861 40 R HN 0.521 nan 8.270 nan 0.000 0.442 41 K N -0.029 120.375 120.400 0.006 0.000 2.025 41 K HA -0.074 4.247 4.320 0.001 0.000 0.207 41 K C 2.063 178.667 176.600 0.006 0.000 1.049 41 K CA 1.179 57.470 56.287 0.006 0.000 0.933 41 K CB -0.045 32.459 32.500 0.006 0.000 0.714 41 K HN -0.031 nan 8.250 nan 0.000 0.438 42 V N 1.525 121.442 119.914 0.006 0.000 2.287 42 V HA -0.310 3.811 4.120 0.001 0.000 0.248 42 V C 2.344 178.442 176.094 0.006 0.000 1.053 42 V CA 2.128 64.431 62.300 0.006 0.000 1.027 42 V CB -0.802 31.025 31.823 0.005 0.000 0.646 42 V HN 0.388 nan 8.190 nan 0.000 0.447 43 A N 0.121 122.945 122.820 0.007 0.000 1.873 43 A HA -0.228 4.092 4.320 0.001 0.000 0.218 43 A C 2.451 180.040 177.584 0.009 0.000 1.193 43 A CA 2.646 54.689 52.037 0.009 0.000 0.629 43 A CB -1.029 17.976 19.000 0.010 0.000 0.826 43 A HN 0.621 nan 8.150 nan 0.000 0.447 44 A N -0.742 122.083 122.820 0.008 0.000 1.902 44 A HA 0.104 4.425 4.320 0.001 0.000 0.217 44 A C 2.423 180.011 177.584 0.006 0.000 1.181 44 A CA 1.980 54.022 52.037 0.008 0.000 0.623 44 A CB -1.436 17.568 19.000 0.007 0.000 0.818 44 A HN 0.883 nan 8.150 nan 0.000 0.443 45 G N -1.617 107.187 108.800 0.006 0.000 2.470 45 G HA2 -0.159 3.801 3.960 0.001 0.000 0.220 45 G HA3 -0.159 3.801 3.960 0.001 0.000 0.220 45 G C 1.165 176.067 174.900 0.004 0.000 1.121 45 G CA 1.259 46.362 45.100 0.005 0.000 0.766 45 G HN 0.525 nan 8.290 nan 0.000 0.553 46 C N 0.314 119.617 119.300 0.005 0.000 2.754 46 C HA 0.536 4.997 4.460 0.001 0.000 0.276 46 C C 2.051 177.044 174.990 0.005 0.000 1.264 46 C CA 0.016 59.037 59.018 0.005 0.000 1.700 46 C CB -0.884 26.860 27.740 0.006 0.000 1.885 46 C HN 0.764 nan 8.230 nan 0.000 0.607 47 G N 0.673 109.477 108.800 0.006 0.000 2.157 47 G HA2 -0.202 3.759 3.960 0.001 0.000 0.239 47 G HA3 -0.202 3.759 3.960 0.001 0.000 0.239 47 G C -0.042 174.862 174.900 0.008 0.000 0.982 47 G CA -0.311 44.792 45.100 0.006 0.000 0.650 47 G HN 0.500 nan 8.290 nan 0.000 0.527 48 L N 1.396 122.625 121.223 0.011 0.000 2.287 48 L HA 0.391 4.732 4.340 0.001 0.000 0.280 48 L C 0.278 177.157 176.870 0.014 0.000 1.055 48 L CA -0.800 54.049 54.840 0.015 0.000 0.863 48 L CB 1.022 43.092 42.059 0.019 0.000 1.245 48 L HN -0.058 nan 8.230 nan 0.000 0.432 49 D N 0.700 121.108 120.400 0.013 0.000 2.348 49 D HA -0.039 4.601 4.640 0.001 0.000 0.211 49 D C 0.389 176.698 176.300 0.015 0.000 0.998 49 D CA 0.921 54.928 54.000 0.012 0.000 0.873 49 D CB 0.521 41.327 40.800 0.010 0.000 0.925 49 D HN 0.423 nan 8.370 nan 0.000 0.524 50 D N 0.696 121.108 120.400 0.020 0.000 2.945 50 D HA 0.133 4.773 4.640 0.001 0.000 0.340 50 D C -2.328 173.994 176.300 0.036 0.000 1.240 50 D CA -1.361 52.654 54.000 0.024 0.000 0.749 50 D CB 0.782 41.596 40.800 0.023 0.000 1.217 50 D HN -0.079 nan 8.370 nan 0.000 0.514 51 P HA 0.149 nan 4.420 nan 0.000 0.270 51 P C -0.222 177.101 177.300 0.037 0.000 1.223 51 P CA -0.238 62.887 63.100 0.043 0.000 0.785 51 P CB 0.582 32.293 31.700 0.019 0.000 0.923 52 T N 0.919 115.498 114.554 0.043 0.000 2.769 52 T HA 0.226 4.577 4.350 0.001 0.000 0.293 52 T C 0.228 174.895 174.700 -0.055 0.000 0.931 52 T CA -0.143 61.961 62.100 0.006 0.000 1.139 52 T CB -0.110 68.748 68.868 -0.017 0.000 0.881 52 T HN 0.120 nan 8.240 nan 0.000 0.532 53 V N 5.107 125.008 119.914 -0.022 0.000 2.409 53 V HA 0.473 4.593 4.120 0.001 0.000 0.291 53 V C -0.098 175.986 176.094 -0.017 0.000 1.020 53 V CA -0.697 61.589 62.300 -0.024 0.000 0.848 53 V CB 1.762 33.580 31.823 -0.008 0.000 0.990 53 V HN 0.667 nan 8.190 nan 0.000 0.430 54 V N 5.682 125.582 119.914 -0.023 0.000 2.588 54 V HA 0.620 4.740 4.120 0.001 0.000 0.304 54 V C -0.318 175.775 176.094 -0.002 0.000 1.042 54 V CA -0.951 61.342 62.300 -0.011 0.000 0.877 54 V CB 2.254 34.066 31.823 -0.018 0.000 0.996 54 V HN 0.729 nan 8.190 nan 0.000 0.425 55 R N 3.020 123.524 120.500 0.007 0.000 2.312 55 R HA 0.698 5.039 4.340 0.001 0.000 0.311 55 R C -0.402 175.911 176.300 0.021 0.000 1.004 55 R CA -0.386 55.723 56.100 0.016 0.000 0.902 55 R CB 1.619 31.930 30.300 0.017 0.000 1.073 55 R HN 0.678 nan 8.270 nan 0.000 0.457 56 V N 0.210 120.142 119.914 0.031 0.000 3.103 56 V HA 0.397 4.517 4.120 0.001 0.000 0.318 56 V C 0.975 177.109 176.094 0.067 0.000 1.114 56 V CA -0.952 61.373 62.300 0.041 0.000 1.020 56 V CB 1.626 33.469 31.823 0.033 0.000 1.085 56 V HN 0.558 nan 8.190 nan 0.000 0.446 57 L N 1.890 123.164 121.223 0.086 0.000 2.007 57 L HA 0.583 4.924 4.340 0.001 0.000 0.205 57 L C 1.034 178.044 176.870 0.233 0.000 1.073 57 L CA 2.369 57.294 54.840 0.143 0.000 0.744 57 L CB -0.722 41.428 42.059 0.151 0.000 0.898 57 L HN 1.078 nan 8.230 nan 0.000 0.435 58 G N -3.304 105.605 108.800 0.181 0.000 2.714 58 G HA2 0.494 4.454 3.960 0.001 0.000 0.292 58 G HA3 0.494 4.454 3.960 0.001 0.000 0.292 58 G C 0.332 175.243 174.900 0.018 0.000 1.308 58 G CA -0.119 45.053 45.100 0.120 0.000 0.964 58 G HN 0.355 nan 8.290 nan 0.000 0.484 59 A N -0.149 122.642 122.820 -0.048 0.000 1.972 59 A HA 0.010 4.331 4.320 0.001 0.000 0.219 59 A C 2.239 179.784 177.584 -0.065 0.000 1.169 59 A CA 1.205 53.209 52.037 -0.055 0.000 0.635 59 A CB -0.397 18.549 19.000 -0.090 0.000 0.810 59 A HN 0.486 nan 8.150 nan 0.000 0.446 60 I N 0.054 120.573 120.570 -0.086 0.000 2.423 60 I HA -0.202 3.968 4.170 0.001 0.000 0.254 60 I C 1.849 177.946 176.117 -0.034 0.000 1.151 60 I CA 1.567 62.826 61.300 -0.068 0.000 1.421 60 I CB -1.341 36.617 38.000 -0.070 0.000 1.079 60 I HN 0.344 nan 8.210 nan 0.000 0.431 61 E N 0.163 120.353 120.200 -0.015 0.000 2.481 61 E HA 0.051 4.401 4.350 0.001 0.000 0.195 61 E C 2.200 178.799 176.600 -0.003 0.000 1.047 61 E CA 0.134 56.534 56.400 0.000 0.000 0.867 61 E CB -0.037 29.675 29.700 0.020 0.000 0.858 61 E HN 0.437 nan 8.360 nan 0.000 0.513 62 I N 1.063 121.627 120.570 -0.010 0.000 2.202 62 I HA -0.169 4.002 4.170 0.001 0.000 0.242 62 I C -0.786 175.322 176.117 -0.014 0.000 1.091 62 I CA 1.005 62.299 61.300 -0.010 0.000 1.368 62 I CB -1.242 36.749 38.000 -0.014 0.000 1.058 62 I HN 0.092 nan 8.210 nan 0.000 0.410 63 P HA -0.162 nan 4.420 nan 0.000 0.215 63 P C 2.033 179.327 177.300 -0.010 0.000 1.157 63 P CA 1.153 64.244 63.100 -0.016 0.000 0.868 63 P CB 0.017 31.705 31.700 -0.021 0.000 0.788 64 V N -0.430 119.480 119.914 -0.008 0.000 2.407 64 V HA -0.184 3.936 4.120 0.001 0.000 0.248 64 V C 2.142 178.236 176.094 0.000 0.000 1.055 64 V CA 1.806 64.105 62.300 -0.002 0.000 1.049 64 V CB -0.775 31.047 31.823 -0.001 0.000 0.662 64 V HN -0.087 nan 8.190 nan 0.000 0.455 65 V N 0.034 119.947 119.914 -0.002 0.000 2.488 65 V HA -0.081 4.040 4.120 0.001 0.000 0.246 65 V C 2.702 178.792 176.094 -0.008 0.000 1.046 65 V CA 1.590 63.889 62.300 -0.002 0.000 1.053 65 V CB -0.857 30.964 31.823 -0.003 0.000 0.679 65 V HN 0.605 nan 8.190 nan 0.000 0.458 66 A N -0.520 122.293 122.820 -0.012 0.000 1.908 66 A HA -0.320 4.000 4.320 0.001 0.000 0.218 66 A C 2.248 179.831 177.584 -0.002 0.000 1.181 66 A CA 2.175 54.203 52.037 -0.015 0.000 0.627 66 A CB -0.552 18.439 19.000 -0.016 0.000 0.818 66 A HN 0.591 nan 8.150 nan 0.000 0.445 67 Q N -0.743 119.058 119.800 0.002 0.000 2.096 67 Q HA -0.274 4.067 4.340 0.001 0.000 0.204 67 Q C 2.035 178.047 176.000 0.020 0.000 0.982 67 Q CA 2.056 57.865 55.803 0.010 0.000 0.850 67 Q CB -0.142 28.600 28.738 0.006 0.000 0.901 67 Q HN 0.664 nan 8.270 nan 0.000 0.422 68 E N 0.374 120.586 120.200 0.020 0.000 2.072 68 E HA -0.137 4.214 4.350 0.001 0.000 0.191 68 E C 1.934 178.568 176.600 0.057 0.000 0.985 68 E CA 1.155 57.574 56.400 0.031 0.000 0.801 68 E CB -0.309 29.407 29.700 0.025 0.000 0.750 68 E HN 0.461 nan 8.360 nan 0.000 0.452 69 L N -0.139 121.111 121.223 0.045 0.000 2.141 69 L HA -0.051 4.289 4.340 0.001 0.000 0.209 69 L C 2.404 179.377 176.870 0.172 0.000 1.094 69 L CA 1.002 55.885 54.840 0.071 0.000 0.763 69 L CB -0.473 41.529 42.059 -0.095 0.000 0.908 69 L HN 0.197 nan 8.230 nan 0.000 0.437 70 A N -0.057 122.816 122.820 0.087 0.000 2.121 70 A HA -0.147 4.173 4.320 0.001 0.000 0.218 70 A C 2.304 179.939 177.584 0.085 0.000 1.154 70 A CA 0.945 53.034 52.037 0.087 0.000 0.679 70 A CB -0.423 18.603 19.000 0.043 0.000 0.795 70 A HN 0.332 nan 8.150 nan 0.000 0.458 71 R N 0.285 120.832 120.500 0.077 0.000 2.152 71 R HA -0.099 4.242 4.340 0.001 0.000 0.232 71 R C 0.493 176.812 176.300 0.031 0.000 1.117 71 R CA 1.357 57.485 56.100 0.047 0.000 0.981 71 R CB -0.102 30.220 30.300 0.037 0.000 0.870 71 R HN 0.776 nan 8.270 nan 0.000 0.451 72 N N -0.664 118.066 118.700 0.049 0.000 2.466 72 N HA 0.026 4.767 4.740 0.001 0.000 0.272 72 N C -1.104 174.216 175.510 -0.316 0.000 1.455 72 N CA -0.271 52.723 53.050 -0.093 0.000 0.875 72 N CB 0.046 38.457 38.487 -0.128 0.000 1.372 72 N HN 0.097 nan 8.380 nan 0.000 0.492 73 H N -0.723 118.350 119.070 0.005 0.000 2.865 73 H HA 0.415 4.971 4.556 0.001 0.000 0.372 73 H C -0.097 175.234 175.328 0.005 0.000 1.173 73 H CA -0.688 55.363 56.048 0.005 0.000 1.147 73 H CB 1.761 31.526 29.762 0.005 0.000 1.805 73 H HN -0.123 nan 8.280 nan 0.000 0.553 74 D N 0.423 120.893 120.400 0.116 0.000 2.323 74 D HA 0.244 4.884 4.640 0.001 0.000 0.209 74 D C 0.035 176.374 176.300 0.065 0.000 0.973 74 D CA 0.718 54.758 54.000 0.067 0.000 0.874 74 D CB 0.551 41.378 40.800 0.044 0.000 0.930 74 D HN 0.504 nan 8.370 nan 0.000 0.521 75 A N -0.015 122.855 122.820 0.084 0.000 2.577 75 A HA 0.514 4.834 4.320 0.001 0.000 0.297 75 A C -1.373 176.226 177.584 0.025 0.000 1.060 75 A CA -0.615 51.449 52.037 0.046 0.000 0.697 75 A CB 1.487 20.506 19.000 0.032 0.000 1.281 75 A HN -0.108 nan 8.150 nan 0.000 0.402 76 V N 1.699 121.613 119.914 -0.001 0.000 2.540 76 V HA 0.551 4.672 4.120 0.001 0.000 0.302 76 V C -0.317 175.762 176.094 -0.026 0.000 1.035 76 V CA -0.674 61.605 62.300 -0.036 0.000 0.873 76 V CB 1.706 33.506 31.823 -0.039 0.000 0.992 76 V HN 0.740 nan 8.190 nan 0.000 0.428 77 V N 3.860 123.754 119.914 -0.033 0.000 2.394 77 V HA 0.696 4.817 4.120 0.001 0.000 0.282 77 V C 0.518 176.599 176.094 -0.021 0.000 1.031 77 V CA -0.401 61.887 62.300 -0.020 0.000 0.881 77 V CB 1.562 33.376 31.823 -0.015 0.000 0.982 77 V HN 0.996 nan 8.190 nan 0.000 0.451 78 A N 7.111 129.923 122.820 -0.014 0.000 2.249 78 A HA 0.821 5.142 4.320 0.001 0.000 0.314 78 A C -0.686 176.896 177.584 -0.003 0.000 1.290 78 A CA -0.385 51.645 52.037 -0.012 0.000 0.893 78 A CB 0.232 19.223 19.000 -0.014 0.000 1.165 78 A HN 0.802 nan 8.150 nan 0.000 0.530 79 L N 2.634 123.859 121.223 0.004 0.000 2.365 79 L HA 0.868 5.208 4.340 0.001 0.000 0.273 79 L C 0.514 177.402 176.870 0.030 0.000 1.000 79 L CA -0.404 54.446 54.840 0.017 0.000 0.819 79 L CB 2.317 44.387 42.059 0.018 0.000 1.284 79 L HN 0.914 nan 8.230 nan 0.000 0.418 80 G N 1.539 110.365 108.800 0.043 0.000 2.356 80 G HA2 0.534 4.495 3.960 0.001 0.000 0.294 80 G HA3 0.534 4.495 3.960 0.001 0.000 0.294 80 G C -2.103 172.850 174.900 0.087 0.000 1.423 80 G CA -0.457 44.684 45.100 0.069 0.000 0.806 80 G HN 0.261 nan 8.290 nan 0.000 0.527 81 V N 0.296 120.295 119.914 0.143 0.000 2.532 81 V HA 0.539 4.660 4.120 0.001 0.000 0.294 81 V C -0.418 175.817 176.094 0.235 0.000 1.036 81 V CA -0.666 61.743 62.300 0.182 0.000 0.876 81 V CB 1.417 33.380 31.823 0.232 0.000 1.012 81 V HN 0.775 nan 8.190 nan 0.000 0.432 82 V N 6.204 126.211 119.914 0.155 0.000 2.384 82 V HA 0.589 4.709 4.120 0.001 0.000 0.287 82 V C -0.255 176.050 176.094 0.351 0.000 1.020 82 V CA -0.426 61.981 62.300 0.178 0.000 0.850 82 V CB 1.725 33.520 31.823 -0.047 0.000 0.987 82 V HN 0.711 nan 8.190 nan 0.000 0.436 83 I N 4.095 124.884 120.570 0.365 0.000 2.436 83 I HA 0.488 4.658 4.170 0.001 0.000 0.289 83 I C 0.405 176.643 176.117 0.202 0.000 1.010 83 I CA -0.677 60.750 61.300 0.213 0.000 1.098 83 I CB 1.749 39.748 38.000 -0.003 0.000 1.266 83 I HN 0.569 nan 8.210 nan 0.000 0.434 84 R N 3.890 124.255 120.500 -0.225 0.000 2.538 84 R HA 0.182 4.523 4.340 0.001 0.000 0.282 84 R C 0.421 176.687 176.300 -0.057 0.000 1.009 84 R CA 0.403 56.274 56.100 -0.381 0.000 1.063 84 R CB 0.534 30.329 30.300 -0.841 0.000 0.945 84 R HN 0.911 nan 8.270 nan 0.000 0.414 85 G N 1.532 110.373 108.800 0.068 0.000 2.882 85 G HA2 -0.005 3.955 3.960 0.001 0.000 0.164 85 G HA3 -0.005 3.955 3.960 0.001 0.000 0.164 85 G C 0.003 174.930 174.900 0.045 0.000 1.429 85 G CA -0.228 44.922 45.100 0.083 0.000 1.059 85 G HN 0.574 nan 8.290 nan 0.000 0.581 86 Q N -0.276 119.562 119.800 0.063 0.000 2.356 86 Q HA 0.146 4.486 4.340 0.001 0.000 0.205 86 Q C 1.139 177.175 176.000 0.060 0.000 0.901 86 Q CA 0.427 56.257 55.803 0.046 0.000 0.938 86 Q CB 0.424 29.187 28.738 0.042 0.000 1.081 86 Q HN 0.620 nan 8.270 nan 0.000 0.517 87 T N -3.265 111.346 114.554 0.095 0.000 2.927 87 T HA 0.460 4.810 4.350 0.001 0.000 0.286 87 T C -2.112 172.687 174.700 0.165 0.000 1.040 87 T CA -1.872 60.301 62.100 0.120 0.000 1.010 87 T CB 1.770 70.714 68.868 0.127 0.000 1.177 87 T HN -0.271 nan 8.240 nan 0.000 0.546 88 P HA 0.024 nan 4.420 nan 0.000 0.231 88 P C 1.020 178.494 177.300 0.291 0.000 1.158 88 P CA 0.729 63.961 63.100 0.221 0.000 0.763 88 P CB -0.248 31.635 31.700 0.305 0.000 0.805 89 H N -0.951 118.252 119.070 0.221 0.000 2.353 89 H HA -0.199 4.357 4.556 -0.001 0.000 0.298 89 H C 1.687 177.104 175.328 0.148 0.000 1.103 89 H CA 1.621 57.797 56.048 0.213 0.000 1.293 89 H CB -0.899 28.936 29.762 0.121 0.000 1.372 89 H HN 0.085 nan 8.280 nan 0.000 0.501 90 F N 1.321 121.291 119.950 0.034 0.000 2.087 90 F HA -0.310 4.217 4.527 0.001 0.000 0.299 90 F C 1.958 177.654 175.800 -0.174 0.000 1.100 90 F CA 2.138 60.098 58.000 -0.067 0.000 1.226 90 F CB -0.264 38.719 39.000 -0.029 0.000 0.983 90 F HN 0.221 nan 8.300 nan 0.000 0.479 91 D N -0.563 119.773 120.400 -0.106 0.000 2.123 91 D HA -0.230 4.411 4.640 0.001 0.000 0.196 91 D C 2.075 178.003 176.300 -0.620 0.000 0.992 91 D CA 1.906 55.653 54.000 -0.421 0.000 0.833 91 D CB -0.762 39.694 40.800 -0.573 0.000 0.954 91 D HN 0.414 nan 8.370 nan 0.000 0.455 92 Y N 0.667 120.835 120.300 -0.220 0.000 2.286 92 Y HA -0.052 4.499 4.550 0.001 0.000 0.293 92 Y C 2.587 178.290 175.900 -0.328 0.000 1.124 92 Y CA 0.076 58.026 58.100 -0.251 0.000 1.178 92 Y CB -0.764 37.561 38.460 -0.224 0.000 1.010 92 Y HN -0.191 nan 8.280 nan 0.000 0.536 93 V N -0.972 118.731 119.914 -0.351 0.000 2.287 93 V HA -0.362 3.759 4.120 0.001 0.000 0.248 93 V C 2.274 178.170 176.094 -0.330 0.000 1.053 93 V CA 1.972 64.061 62.300 -0.352 0.000 1.027 93 V CB -0.950 30.639 31.823 -0.391 0.000 0.646 93 V HN 0.550 nan 8.190 nan 0.000 0.447 94 C N -0.239 118.785 119.300 -0.461 0.000 2.440 94 C HA -0.108 4.353 4.460 0.001 0.000 0.278 94 C C 2.477 177.318 174.990 -0.248 0.000 1.295 94 C CA 0.410 59.187 59.018 -0.401 0.000 1.738 94 C CB -1.106 26.290 27.740 -0.575 0.000 1.987 94 C HN 0.592 nan 8.230 nan 0.000 0.492 95 D N 1.466 121.731 120.400 -0.225 0.000 2.104 95 D HA -0.119 4.522 4.640 0.001 0.000 0.194 95 D C 2.325 178.570 176.300 -0.091 0.000 0.994 95 D CA 1.935 55.858 54.000 -0.129 0.000 0.830 95 D CB -0.579 40.172 40.800 -0.081 0.000 0.959 95 D HN 0.506 nan 8.370 nan 0.000 0.452 96 A N 0.608 123.372 122.820 -0.094 0.000 1.877 96 A HA -0.140 4.180 4.320 0.001 0.000 0.216 96 A C 2.576 180.114 177.584 -0.076 0.000 1.186 96 A CA 1.475 53.469 52.037 -0.072 0.000 0.620 96 A CB -0.773 18.182 19.000 -0.076 0.000 0.822 96 A HN 0.157 nan 8.150 nan 0.000 0.443 97 V N -0.184 119.669 119.914 -0.102 0.000 2.358 97 V HA -0.221 3.899 4.120 0.001 0.000 0.246 97 V C 2.723 178.775 176.094 -0.071 0.000 1.047 97 V CA 2.412 64.660 62.300 -0.087 0.000 1.035 97 V CB -1.432 30.328 31.823 -0.104 0.000 0.658 97 V HN 0.607 nan 8.190 nan 0.000 0.452 98 T N -0.265 114.240 114.554 -0.082 0.000 2.635 98 T HA -0.309 4.042 4.350 0.001 0.000 0.267 98 T C 1.948 176.620 174.700 -0.046 0.000 1.040 98 T CA 1.976 64.038 62.100 -0.063 0.000 1.156 98 T CB -0.324 68.501 68.868 -0.071 0.000 0.863 98 T HN 0.541 nan 8.240 nan 0.000 0.430 99 Q N 0.108 119.881 119.800 -0.044 0.000 2.124 99 Q HA -0.024 4.317 4.340 0.001 0.000 0.202 99 Q C 2.732 178.716 176.000 -0.027 0.000 0.977 99 Q CA 1.335 57.119 55.803 -0.031 0.000 0.850 99 Q CB -0.402 28.320 28.738 -0.027 0.000 0.901 99 Q HN 0.618 nan 8.270 nan 0.000 0.429 100 G N 0.725 109.507 108.800 -0.031 0.000 2.404 100 G HA2 -0.173 3.787 3.960 0.001 0.000 0.214 100 G HA3 -0.173 3.787 3.960 0.001 0.000 0.214 100 G C 1.407 176.294 174.900 -0.021 0.000 1.189 100 G CA 0.298 45.383 45.100 -0.025 0.000 0.789 100 G HN 0.141 nan 8.290 nan 0.000 0.533 101 L N 0.607 121.815 121.223 -0.025 0.000 2.012 101 L HA -0.129 4.212 4.340 0.001 0.000 0.210 101 L C 3.194 180.055 176.870 -0.016 0.000 1.073 101 L CA 1.758 56.586 54.840 -0.021 0.000 0.748 101 L CB -1.148 40.896 42.059 -0.024 0.000 0.891 101 L HN 0.190 nan 8.230 nan 0.000 0.431 102 T N -0.763 113.780 114.554 -0.018 0.000 2.684 102 T HA -0.266 4.085 4.350 0.001 0.000 0.267 102 T C 2.001 176.695 174.700 -0.010 0.000 1.036 102 T CA 1.687 63.778 62.100 -0.014 0.000 1.148 102 T CB -0.274 68.584 68.868 -0.016 0.000 0.863 102 T HN 0.299 nan 8.240 nan 0.000 0.436 103 R N 0.606 121.100 120.500 -0.011 0.000 2.075 103 R HA -0.064 4.277 4.340 0.001 0.000 0.232 103 R C 2.359 178.656 176.300 -0.005 0.000 1.126 103 R CA 1.167 57.262 56.100 -0.008 0.000 0.963 103 R CB -0.538 29.757 30.300 -0.009 0.000 0.858 103 R HN 0.238 nan 8.270 nan 0.000 0.435 104 V N 1.339 121.250 119.914 -0.006 0.000 2.287 104 V HA -0.287 3.834 4.120 0.001 0.000 0.248 104 V C 2.532 178.626 176.094 0.001 0.000 1.053 104 V CA 2.179 64.478 62.300 -0.002 0.000 1.027 104 V CB -0.556 31.265 31.823 -0.004 0.000 0.646 104 V HN 0.636 nan 8.190 nan 0.000 0.447 105 S N 0.068 115.768 115.700 -0.001 0.000 2.368 105 S HA -0.150 4.321 4.470 0.001 0.000 0.225 105 S C 1.946 176.548 174.600 0.003 0.000 1.030 105 S CA 1.659 59.861 58.200 0.002 0.000 0.999 105 S CB -0.608 62.592 63.200 0.000 0.000 0.844 105 S HN 0.523 nan 8.310 nan 0.000 0.459 106 L N 1.058 122.282 121.223 0.001 0.000 2.131 106 L HA 0.017 4.358 4.340 0.001 0.000 0.206 106 L C 2.320 179.192 176.870 0.002 0.000 1.087 106 L CA 1.153 55.994 54.840 0.001 0.000 0.767 106 L CB -0.636 41.422 42.059 -0.001 0.000 0.917 106 L HN 0.203 nan 8.230 nan 0.000 0.441 107 D N -0.136 120.266 120.400 0.002 0.000 2.144 107 D HA -0.148 4.493 4.640 0.001 0.000 0.199 107 D C 2.228 178.532 176.300 0.006 0.000 0.984 107 D CA 1.714 55.716 54.000 0.003 0.000 0.834 107 D CB 0.067 40.868 40.800 0.003 0.000 0.955 107 D HN 0.321 nan 8.370 nan 0.000 0.465 108 S N -1.533 114.172 115.700 0.008 0.000 2.524 108 S HA 0.120 4.591 4.470 0.001 0.000 0.215 108 S C 0.620 175.227 174.600 0.013 0.000 0.986 108 S CA 0.006 58.213 58.200 0.012 0.000 0.911 108 S CB 0.355 63.565 63.200 0.017 0.000 0.805 108 S HN -0.049 nan 8.310 nan 0.000 0.501 109 S N 1.114 116.820 115.700 0.010 0.000 3.559 109 S HA -0.117 4.354 4.470 0.001 0.000 0.369 109 S C -0.212 174.397 174.600 0.015 0.000 0.987 109 S CA 0.966 59.173 58.200 0.011 0.000 1.187 109 S CB -2.163 61.043 63.200 0.009 0.000 0.914 109 S HN 0.786 nan 8.310 nan 0.000 0.480 110 T N 2.505 117.069 114.554 0.016 0.000 2.921 110 T HA 0.492 4.842 4.350 0.001 0.000 0.297 110 T C -2.893 171.816 174.700 0.016 0.000 1.013 110 T CA -1.327 60.786 62.100 0.021 0.000 0.990 110 T CB 2.265 71.150 68.868 0.029 0.000 1.023 110 T HN -0.106 nan 8.240 nan 0.000 0.447 111 P HA 0.213 nan 4.420 nan 0.000 0.267 111 P C -0.764 176.540 177.300 0.008 0.000 1.209 111 P CA -0.361 62.745 63.100 0.011 0.000 0.763 111 P CB 0.293 32.000 31.700 0.012 0.000 0.816 112 I N 2.807 123.379 120.570 0.002 0.000 2.337 112 I HA 0.322 4.492 4.170 0.001 0.000 0.285 112 I C 0.885 176.999 176.117 -0.005 0.000 1.041 112 I CA -1.368 59.930 61.300 -0.003 0.000 1.199 112 I CB 0.337 38.333 38.000 -0.007 0.000 1.370 112 I HN 0.283 nan 8.210 nan 0.000 0.470 113 A N 5.437 128.254 122.820 -0.005 0.000 2.407 113 A HA 0.260 4.581 4.320 0.001 0.000 0.248 113 A C 0.410 177.990 177.584 -0.006 0.000 1.082 113 A CA -0.300 51.735 52.037 -0.004 0.000 0.785 113 A CB 0.083 19.082 19.000 -0.002 0.000 1.020 113 A HN 0.712 nan 8.150 nan 0.000 0.489 114 N N 1.378 120.075 118.700 -0.005 0.000 2.521 114 N HA 0.395 5.135 4.740 0.001 0.000 0.236 114 N C 0.329 175.838 175.510 -0.002 0.000 1.067 114 N CA 0.413 53.459 53.050 -0.007 0.000 0.939 114 N CB 0.599 39.081 38.487 -0.008 0.000 1.201 114 N HN 0.591 nan 8.380 nan 0.000 0.511 115 G N 1.969 110.768 108.800 -0.001 0.000 4.144 115 G HA2 0.209 4.170 3.960 0.001 0.000 0.297 115 G HA3 0.209 4.170 3.960 0.001 0.000 0.297 115 G C -0.652 174.255 174.900 0.010 0.000 1.090 115 G CA -0.268 44.835 45.100 0.006 0.000 0.870 115 G HN 0.386 nan 8.290 nan 0.000 0.532 116 V N 2.506 122.423 119.914 0.005 0.000 2.288 116 V HA 0.286 4.407 4.120 0.001 0.000 0.266 116 V C 0.541 176.642 176.094 0.012 0.000 1.048 116 V CA -0.717 61.586 62.300 0.006 0.000 0.842 116 V CB 0.759 32.573 31.823 -0.015 0.000 1.064 116 V HN 0.265 nan 8.190 nan 0.000 0.472 117 L N 4.654 125.895 121.223 0.031 0.000 2.525 117 L HA 0.215 4.555 4.340 0.001 0.000 0.278 117 L C 0.747 177.656 176.870 0.066 0.000 1.218 117 L CA 0.590 55.456 54.840 0.044 0.000 0.878 117 L CB 0.533 42.620 42.059 0.047 0.000 1.127 117 L HN 0.772 nan 8.230 nan 0.000 0.492 118 T N -1.072 113.539 114.554 0.094 0.000 3.009 118 T HA 0.484 4.835 4.350 0.001 0.000 0.346 118 T C -0.266 174.596 174.700 0.269 0.000 1.092 118 T CA -0.742 61.480 62.100 0.204 0.000 1.080 118 T CB 1.114 70.048 68.868 0.110 0.000 1.037 118 T HN 0.685 nan 8.240 nan 0.000 0.487 119 T N 0.339 115.035 114.554 0.237 0.000 2.930 119 T HA 0.509 4.860 4.350 0.001 0.000 0.290 119 T C 0.611 175.223 174.700 -0.147 0.000 1.052 119 T CA -0.940 61.188 62.100 0.045 0.000 1.017 119 T CB 1.683 70.556 68.868 0.009 0.000 1.137 119 T HN 0.208 nan 8.240 nan 0.000 0.511 120 N N 0.774 119.363 118.700 -0.185 0.000 2.333 120 N HA 0.081 4.821 4.740 0.001 0.000 0.178 120 N C 0.922 176.333 175.510 -0.165 0.000 1.018 120 N CA 1.150 54.045 53.050 -0.258 0.000 0.882 120 N CB -0.003 38.370 38.487 -0.190 0.000 0.984 120 N HN 0.951 nan 8.380 nan 0.000 0.434 121 T N -3.077 111.415 114.554 -0.104 0.000 2.906 121 T HA 0.314 4.665 4.350 0.001 0.000 0.295 121 T C 0.791 175.449 174.700 -0.069 0.000 1.075 121 T CA -0.813 61.242 62.100 -0.075 0.000 1.005 121 T CB 2.860 71.694 68.868 -0.056 0.000 1.136 121 T HN -0.051 nan 8.240 nan 0.000 0.498 122 E N 0.507 120.667 120.200 -0.067 0.000 2.077 122 E HA -0.210 4.140 4.350 0.001 0.000 0.193 122 E C 1.807 178.376 176.600 -0.051 0.000 0.989 122 E CA 1.742 58.094 56.400 -0.079 0.000 0.800 122 E CB -0.011 29.652 29.700 -0.061 0.000 0.746 122 E HN 0.880 nan 8.360 nan 0.000 0.452 123 E N 0.230 120.409 120.200 -0.036 0.000 2.110 123 E HA -0.260 4.091 4.350 0.001 0.000 0.193 123 E C 2.089 178.676 176.600 -0.023 0.000 0.988 123 E CA 1.044 57.429 56.400 -0.024 0.000 0.804 123 E CB -0.285 29.404 29.700 -0.019 0.000 0.745 123 E HN 0.319 nan 8.360 nan 0.000 0.458 124 Q N 0.577 120.361 119.800 -0.027 0.000 2.124 124 Q HA -0.141 4.199 4.340 0.001 0.000 0.202 124 Q C 2.307 178.298 176.000 -0.015 0.000 0.977 124 Q CA 1.662 57.452 55.803 -0.021 0.000 0.850 124 Q CB -0.198 28.525 28.738 -0.025 0.000 0.901 124 Q HN 0.485 nan 8.270 nan 0.000 0.429 125 A N 0.622 123.428 122.820 -0.024 0.000 1.872 125 A HA -0.125 4.196 4.320 0.001 0.000 0.214 125 A C 2.046 179.625 177.584 -0.009 0.000 1.187 125 A CA 0.886 52.913 52.037 -0.017 0.000 0.614 125 A CB -0.625 18.349 19.000 -0.042 0.000 0.826 125 A HN 0.275 nan 8.150 nan 0.000 0.442 126 L N -0.448 120.766 121.223 -0.015 0.000 2.042 126 L HA -0.227 4.114 4.340 0.001 0.000 0.210 126 L C 2.225 179.094 176.870 -0.002 0.000 1.076 126 L CA 1.686 56.523 54.840 -0.005 0.000 0.749 126 L CB -0.596 41.459 42.059 -0.007 0.000 0.893 126 L HN 0.312 nan 8.230 nan 0.000 0.432 127 D N -0.018 120.379 120.400 -0.004 0.000 2.309 127 D HA -0.144 4.496 4.640 0.001 0.000 0.212 127 D C 1.870 178.171 176.300 0.001 0.000 0.968 127 D CA 1.037 55.036 54.000 -0.002 0.000 0.882 127 D CB 0.165 40.962 40.800 -0.005 0.000 0.918 127 D HN 0.172 nan 8.370 nan 0.000 0.503 128 R N -1.185 119.317 120.500 0.003 0.000 2.472 128 R HA 0.409 4.749 4.340 0.001 0.000 0.279 128 R C 1.060 177.366 176.300 0.010 0.000 0.953 128 R CA 0.243 56.347 56.100 0.007 0.000 1.088 128 R CB 0.934 31.239 30.300 0.009 0.000 1.197 128 R HN -0.039 nan 8.270 nan 0.000 0.536 129 A N 0.147 122.973 122.820 0.010 0.000 2.348 129 A HA 0.338 4.658 4.320 0.001 0.000 0.224 129 A C 1.272 178.864 177.584 0.013 0.000 1.227 129 A CA 0.464 52.510 52.037 0.014 0.000 0.885 129 A CB 0.202 19.212 19.000 0.018 0.000 0.933 129 A HN 0.308 nan 8.150 nan 0.000 0.506 130 G N -0.447 108.358 108.800 0.009 0.000 2.160 130 G HA2 -0.211 3.749 3.960 0.001 0.000 0.244 130 G HA3 -0.211 3.749 3.960 0.001 0.000 0.244 130 G C 0.096 175.000 174.900 0.008 0.000 1.022 130 G CA 0.357 45.462 45.100 0.008 0.000 0.741 130 G HN 0.433 nan 8.290 nan 0.000 0.508 131 L N -0.650 120.578 121.223 0.008 0.000 2.472 131 L HA 0.288 4.628 4.340 0.001 0.000 0.260 131 L C -0.071 176.802 176.870 0.005 0.000 1.209 131 L CA -1.673 53.171 54.840 0.007 0.000 0.817 131 L CB 0.323 42.387 42.059 0.007 0.000 1.106 131 L HN -0.091 nan 8.230 nan 0.000 0.479 132 P HA -0.196 nan 4.420 nan 0.000 0.218 132 P C 1.029 178.331 177.300 0.003 0.000 1.154 132 P CA 1.648 64.750 63.100 0.003 0.000 0.872 132 P CB -0.044 31.658 31.700 0.003 0.000 0.790 133 T N -5.414 109.142 114.554 0.002 0.000 3.163 133 T HA 0.232 4.582 4.350 0.001 0.000 0.252 133 T C 0.547 175.248 174.700 0.001 0.000 1.056 133 T CA -0.379 61.721 62.100 0.001 0.000 0.947 133 T CB -0.610 68.258 68.868 0.001 0.000 1.016 133 T HN -0.136 nan 8.240 nan 0.000 0.554 134 S N 1.154 116.856 115.700 0.002 0.000 2.565 134 S HA 0.588 5.059 4.470 0.001 0.000 0.276 134 S C 1.653 176.254 174.600 0.002 0.000 1.326 134 S CA -0.285 57.916 58.200 0.002 0.000 1.045 134 S CB 1.157 64.359 63.200 0.003 0.000 0.918 134 S HN 0.546 nan 8.310 nan 0.000 0.505 135 A N 2.101 124.922 122.820 0.001 0.000 2.015 135 A HA 0.012 4.332 4.320 0.001 0.000 0.219 135 A C 0.784 178.369 177.584 0.002 0.000 1.163 135 A CA 1.067 53.105 52.037 0.001 0.000 0.646 135 A CB -0.351 18.648 19.000 -0.000 0.000 0.806 135 A HN 0.908 nan 8.150 nan 0.000 0.448 136 E N -2.479 117.723 120.200 0.003 0.000 2.447 136 E HA 0.512 4.862 4.350 0.001 0.000 0.279 136 E C -1.996 174.607 176.600 0.005 0.000 1.053 136 E CA -0.936 55.466 56.400 0.004 0.000 0.840 136 E CB 0.759 30.461 29.700 0.004 0.000 1.409 136 E HN -0.094 nan 8.360 nan 0.000 0.461 137 D N 0.209 120.612 120.400 0.006 0.000 2.421 137 D HA 0.201 4.841 4.640 0.001 0.000 0.254 137 D C 0.043 176.348 176.300 0.008 0.000 1.238 137 D CA -0.510 53.495 54.000 0.008 0.000 0.919 137 D CB 1.313 42.118 40.800 0.007 0.000 1.152 137 D HN 0.370 nan 8.370 nan 0.000 0.552 138 K N 1.764 122.170 120.400 0.010 0.000 2.097 138 K HA -0.032 4.288 4.320 0.001 0.000 0.205 138 K C 1.756 178.361 176.600 0.010 0.000 1.050 138 K CA 0.934 57.227 56.287 0.010 0.000 0.938 138 K CB -0.164 32.343 32.500 0.013 0.000 0.718 138 K HN 0.544 nan 8.250 nan 0.000 0.442 139 G N 1.246 110.052 108.800 0.011 0.000 2.446 139 G HA2 -0.290 3.670 3.960 0.001 0.000 0.217 139 G HA3 -0.290 3.670 3.960 0.001 0.000 0.217 139 G C 1.684 176.588 174.900 0.007 0.000 1.168 139 G CA 1.393 46.499 45.100 0.010 0.000 0.771 139 G HN 0.382 nan 8.290 nan 0.000 0.551 140 A N 0.302 123.126 122.820 0.007 0.000 1.883 140 A HA -0.137 4.183 4.320 0.001 0.000 0.217 140 A C 2.350 179.937 177.584 0.005 0.000 1.186 140 A CA 2.113 54.154 52.037 0.006 0.000 0.624 140 A CB -0.567 18.436 19.000 0.006 0.000 0.822 140 A HN 0.455 nan 8.150 nan 0.000 0.444 141 Q N -0.892 118.911 119.800 0.005 0.000 2.084 141 Q HA -0.104 4.237 4.340 0.001 0.000 0.202 141 Q C 2.396 178.398 176.000 0.004 0.000 0.978 141 Q CA 1.480 57.285 55.803 0.005 0.000 0.844 141 Q CB -0.366 28.375 28.738 0.005 0.000 0.898 141 Q HN 0.702 nan 8.270 nan 0.000 0.426 142 A N 0.064 122.886 122.820 0.004 0.000 1.930 142 A HA -0.146 4.175 4.320 0.001 0.000 0.217 142 A C 2.176 179.762 177.584 0.002 0.000 1.175 142 A CA 1.693 53.732 52.037 0.003 0.000 0.627 142 A CB -0.655 18.346 19.000 0.002 0.000 0.815 142 A HN 0.310 nan 8.150 nan 0.000 0.443 143 T N -0.290 114.266 114.554 0.003 0.000 2.777 143 T HA -0.100 4.250 4.350 0.001 0.000 0.266 143 T C 1.892 176.595 174.700 0.005 0.000 1.040 143 T CA 1.446 63.548 62.100 0.003 0.000 1.141 143 T CB -0.440 68.430 68.868 0.004 0.000 0.868 143 T HN 0.144 nan 8.240 nan 0.000 0.444 144 V N 1.949 121.866 119.914 0.005 0.000 2.282 144 V HA -0.247 3.873 4.120 0.001 0.000 0.249 144 V C 2.917 179.014 176.094 0.005 0.000 1.057 144 V CA 1.908 64.211 62.300 0.005 0.000 1.032 144 V CB -1.313 30.512 31.823 0.004 0.000 0.645 144 V HN 0.551 nan 8.190 nan 0.000 0.447 145 A N -0.029 122.793 122.820 0.004 0.000 1.865 145 A HA -0.198 4.122 4.320 0.001 0.000 0.217 145 A C 2.467 180.054 177.584 0.006 0.000 1.191 145 A CA 2.532 54.571 52.037 0.004 0.000 0.623 145 A CB -1.044 17.958 19.000 0.003 0.000 0.826 145 A HN 0.626 nan 8.150 nan 0.000 0.444 146 A N -0.434 122.389 122.820 0.006 0.000 1.892 146 A HA -0.119 4.202 4.320 0.001 0.000 0.218 146 A C 2.226 179.817 177.584 0.011 0.000 1.188 146 A CA 1.761 53.803 52.037 0.008 0.000 0.631 146 A CB -0.657 18.346 19.000 0.006 0.000 0.822 146 A HN 0.500 nan 8.150 nan 0.000 0.447 147 L N -1.204 120.025 121.223 0.010 0.000 2.044 147 L HA -0.101 4.240 4.340 0.001 0.000 0.205 147 L C 3.133 180.009 176.870 0.010 0.000 1.075 147 L CA 0.902 55.749 54.840 0.012 0.000 0.747 147 L CB -0.660 41.405 42.059 0.010 0.000 0.903 147 L HN 0.427 nan 8.230 nan 0.000 0.435 148 A N 0.081 122.906 122.820 0.008 0.000 1.865 148 A HA -0.222 4.098 4.320 0.001 0.000 0.217 148 A C 2.372 179.962 177.584 0.009 0.000 1.191 148 A CA 2.551 54.593 52.037 0.007 0.000 0.623 148 A CB -1.066 17.938 19.000 0.006 0.000 0.826 148 A HN 0.403 nan 8.150 nan 0.000 0.444 149 T N 0.395 114.955 114.554 0.010 0.000 2.746 149 T HA -0.009 4.342 4.350 0.001 0.000 0.267 149 T C 2.204 176.913 174.700 0.015 0.000 1.039 149 T CA 1.557 63.664 62.100 0.011 0.000 1.142 149 T CB -0.524 68.350 68.868 0.010 0.000 0.866 149 T HN 0.623 nan 8.240 nan 0.000 0.444 150 A N 1.454 124.284 122.820 0.016 0.000 1.908 150 A HA -0.047 4.273 4.320 0.001 0.000 0.218 150 A C 2.324 179.918 177.584 0.017 0.000 1.181 150 A CA 1.333 53.382 52.037 0.019 0.000 0.627 150 A CB -0.917 18.096 19.000 0.022 0.000 0.818 150 A HN 0.483 nan 8.150 nan 0.000 0.445 151 L N -0.989 120.242 121.223 0.013 0.000 2.056 151 L HA -0.155 4.185 4.340 0.001 0.000 0.207 151 L C 2.822 179.700 176.870 0.013 0.000 1.078 151 L CA 1.729 56.574 54.840 0.008 0.000 0.749 151 L CB -0.999 41.062 42.059 0.003 0.000 0.901 151 L HN 0.359 nan 8.230 nan 0.000 0.433 152 T N 0.470 115.034 114.554 0.016 0.000 2.684 152 T HA -0.200 4.151 4.350 0.001 0.000 0.267 152 T C 1.981 176.699 174.700 0.031 0.000 1.036 152 T CA 1.382 63.494 62.100 0.021 0.000 1.148 152 T CB -0.300 68.578 68.868 0.017 0.000 0.863 152 T HN 0.180 nan 8.240 nan 0.000 0.436 153 L N 0.437 121.677 121.223 0.028 0.000 2.046 153 L HA -0.086 4.255 4.340 0.001 0.000 0.208 153 L C 2.881 179.781 176.870 0.049 0.000 1.077 153 L CA 1.364 56.224 54.840 0.033 0.000 0.747 153 L CB -0.492 41.583 42.059 0.026 0.000 0.896 153 L HN 0.175 nan 8.230 nan 0.000 0.432 154 R N 0.198 120.726 120.500 0.046 0.000 2.105 154 R HA -0.240 4.100 4.340 0.001 0.000 0.239 154 R C 2.171 178.536 176.300 0.108 0.000 1.135 154 R CA 1.798 57.934 56.100 0.059 0.000 0.967 154 R CB -0.026 30.288 30.300 0.024 0.000 0.861 154 R HN 0.191 nan 8.270 nan 0.000 0.442 155 E N 0.428 120.680 120.200 0.088 0.000 2.152 155 E HA -0.073 4.277 4.350 0.001 0.000 0.192 155 E C 1.907 178.652 176.600 0.243 0.000 0.983 155 E CA 0.915 57.402 56.400 0.145 0.000 0.818 155 E CB -0.054 29.681 29.700 0.059 0.000 0.758 155 E HN 0.382 nan 8.360 nan 0.000 0.467 156 L N -0.227 121.070 121.223 0.123 0.000 2.156 156 L HA 0.010 4.351 4.340 0.001 0.000 0.208 156 L C 1.464 178.352 176.870 0.030 0.000 1.095 156 L CA 0.531 55.411 54.840 0.067 0.000 0.770 156 L CB -0.073 42.008 42.059 0.036 0.000 0.914 156 L HN -0.032 nan 8.230 nan 0.000 0.439 157 R N -0.243 120.293 120.500 0.060 0.000 2.584 157 R HA 0.444 4.784 4.340 0.001 0.000 0.253 157 R C 0.245 176.507 176.300 -0.063 0.000 1.251 157 R CA -0.262 55.846 56.100 0.013 0.000 1.129 157 R CB 0.197 30.522 30.300 0.043 0.000 1.239 157 R HN 0.033 nan 8.270 nan 0.000 0.595 158 A N 1.955 124.743 122.820 -0.054 0.000 2.491 158 A HA 0.178 4.498 4.320 0.001 0.000 0.261 158 A C -0.500 177.065 177.584 -0.032 0.000 1.101 158 A CA 0.320 52.289 52.037 -0.114 0.000 0.772 158 A CB -0.446 18.526 19.000 -0.045 0.000 1.043 158 A HN 0.820 nan 8.150 nan 0.000 0.501 159 H N -0.109 118.961 119.070 -0.000 0.000 3.024 159 H HA 0.690 5.246 4.556 0.001 0.000 0.324 159 H C -0.887 174.441 175.328 -0.000 0.000 1.347 159 H CA -0.253 55.795 56.048 -0.001 0.000 1.182 159 H CB 0.761 30.523 29.762 -0.000 0.000 1.889 159 H HN 0.856 nan 8.280 nan 0.000 0.528 160 S N 0.000 115.772 115.700 0.120 0.000 2.498 160 S HA 0.000 4.470 4.470 0.001 0.000 0.327 160 S CA 0.000 58.267 58.200 0.112 0.000 1.107 160 S CB 0.000 63.271 63.200 0.119 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517