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 1w29_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 0.003 0.000 1.274 15 A CA 0.000 52.037 52.037 0.001 0.000 0.836 15 A CB 0.000 19.000 19.000 0.001 0.000 0.831 16 S N 0.663 116.364 115.700 0.002 0.000 2.419 16 S HA 0.064 4.537 4.470 0.005 0.000 0.235 16 S C 1.648 176.252 174.600 0.006 0.000 1.019 16 S CA 1.931 60.133 58.200 0.004 0.000 0.982 16 S CB -0.690 62.511 63.200 0.001 0.000 0.789 16 S HN 1.479 nan 8.310 nan 0.000 0.490 17 G N 0.721 109.523 108.800 0.003 0.000 3.042 17 G HA2 0.328 4.291 3.960 0.005 0.000 0.212 17 G HA3 0.328 4.291 3.960 0.005 0.000 0.212 17 G C 0.264 175.171 174.900 0.012 0.000 1.166 17 G CA 0.285 45.388 45.100 0.004 0.000 0.767 17 G HN 0.574 nan 8.290 nan 0.000 0.546 18 V N 0.081 120.005 119.914 0.017 0.000 2.649 18 V HA 0.635 4.758 4.120 0.005 0.000 0.292 18 V C -0.309 175.813 176.094 0.047 0.000 1.055 18 V CA -1.057 61.260 62.300 0.028 0.000 1.023 18 V CB 1.110 32.949 31.823 0.026 0.000 0.992 18 V HN 0.187 nan 8.190 nan 0.000 0.480 19 R N 4.919 125.461 120.500 0.070 0.000 2.198 19 R HA 0.633 4.976 4.340 0.005 0.000 0.339 19 R C -0.803 175.618 176.300 0.202 0.000 1.020 19 R CA -0.250 55.933 56.100 0.138 0.000 0.864 19 R CB 1.152 31.509 30.300 0.094 0.000 1.105 19 R HN 0.782 nan 8.270 nan 0.000 0.463 20 L N 2.114 123.426 121.223 0.149 0.000 2.346 20 L HA 0.864 5.207 4.340 0.005 0.000 0.274 20 L C -1.138 175.635 176.870 -0.162 0.000 1.007 20 L CA -0.398 54.451 54.840 0.015 0.000 0.818 20 L CB 2.028 44.089 42.059 0.003 0.000 1.284 20 L HN 0.680 nan 8.230 nan 0.000 0.424 21 A N 5.541 128.173 122.820 -0.313 0.000 2.401 21 A HA 0.878 5.201 4.320 0.005 0.000 0.310 21 A C -1.180 176.293 177.584 -0.186 0.000 1.075 21 A CA -0.517 51.273 52.037 -0.413 0.000 0.746 21 A CB 1.111 19.680 19.000 -0.719 0.000 1.277 21 A HN 0.667 nan 8.150 nan 0.000 0.425 22 I N 1.681 122.172 120.570 -0.132 0.000 2.499 22 I HA 0.442 4.615 4.170 0.005 0.000 0.288 22 I C -0.876 175.209 176.117 -0.055 0.000 1.048 22 I CA -0.927 60.331 61.300 -0.070 0.000 1.062 22 I CB 2.012 39.984 38.000 -0.045 0.000 1.238 22 I HN 0.388 nan 8.210 nan 0.000 0.426 23 V N 6.284 126.176 119.914 -0.037 0.000 2.378 23 V HA 0.847 4.970 4.120 0.005 0.000 0.288 23 V C -0.354 175.739 176.094 -0.001 0.000 1.016 23 V CA -0.075 62.215 62.300 -0.017 0.000 0.840 23 V CB 1.377 33.191 31.823 -0.016 0.000 0.994 23 V HN 0.815 nan 8.190 nan 0.000 0.431 24 A N 5.389 128.216 122.820 0.011 0.000 2.330 24 A HA 0.821 5.144 4.320 0.005 0.000 0.313 24 A C 0.232 177.843 177.584 0.045 0.000 1.124 24 A CA -0.106 51.947 52.037 0.027 0.000 0.774 24 A CB 1.364 20.380 19.000 0.026 0.000 1.198 24 A HN 1.327 nan 8.150 nan 0.000 0.465 25 S N 1.649 117.386 115.700 0.062 0.000 2.617 25 S HA 0.402 4.875 4.470 0.005 0.000 0.259 25 S C 0.689 175.360 174.600 0.118 0.000 1.301 25 S CA 0.244 58.501 58.200 0.096 0.000 0.984 25 S CB 0.986 64.253 63.200 0.112 0.000 0.954 25 S HN 0.696 nan 8.310 nan 0.000 0.572 26 S N -1.670 114.121 115.700 0.153 0.000 2.632 26 S HA 0.195 4.668 4.470 0.005 0.000 0.237 26 S C -0.446 174.236 174.600 0.135 0.000 1.037 26 S CA -0.586 57.683 58.200 0.115 0.000 1.009 26 S CB -0.171 63.066 63.200 0.062 0.000 0.974 26 S HN 0.690 nan 8.310 nan 0.000 0.544 27 W N 4.441 125.745 121.300 0.007 0.000 2.251 27 W HA 0.204 4.868 4.660 0.006 0.000 0.327 27 W C 0.538 177.058 176.519 0.002 0.000 1.361 27 W CA 0.934 58.243 57.345 -0.060 0.000 1.234 27 W CB -0.063 29.377 29.460 -0.034 0.000 1.212 27 W HN 0.396 nan 8.180 nan 0.000 0.557 28 H N 2.198 121.350 119.070 0.137 0.000 2.765 28 H HA -0.179 4.380 4.556 0.005 0.000 0.332 28 H C 1.336 176.698 175.328 0.056 0.000 1.180 28 H CA 0.661 56.760 56.048 0.086 0.000 1.142 28 H CB -1.500 28.352 29.762 0.149 0.000 1.576 28 H HN 0.861 nan 8.280 nan 0.000 0.420 29 G N 0.991 109.827 108.800 0.059 0.000 2.469 29 G HA2 -0.333 3.630 3.960 0.005 0.000 0.220 29 G HA3 -0.333 3.630 3.960 0.005 0.000 0.220 29 G C 1.632 176.566 174.900 0.056 0.000 1.136 29 G CA 1.021 46.147 45.100 0.044 0.000 0.759 29 G HN 0.456 nan 8.290 nan 0.000 0.562 30 K N 0.348 120.781 120.400 0.056 0.000 2.026 30 K HA -0.043 4.280 4.320 0.005 0.000 0.208 30 K C 2.512 179.143 176.600 0.052 0.000 1.048 30 K CA 1.187 57.500 56.287 0.044 0.000 0.929 30 K CB -0.294 32.230 32.500 0.040 0.000 0.713 30 K HN 0.405 nan 8.250 nan 0.000 0.439 31 I N 0.713 121.328 120.570 0.075 0.000 2.202 31 I HA -0.314 3.859 4.170 0.005 0.000 0.242 31 I C 2.634 178.790 176.117 0.065 0.000 1.091 31 I CA 0.815 62.155 61.300 0.066 0.000 1.368 31 I CB -0.697 37.347 38.000 0.074 0.000 1.058 31 I HN 0.242 nan 8.210 nan 0.000 0.410 32 C N 1.229 120.583 119.300 0.089 0.000 2.401 32 C HA -0.214 4.249 4.460 0.005 0.000 0.276 32 C C 2.444 177.464 174.990 0.050 0.000 1.233 32 C CA 1.229 60.294 59.018 0.078 0.000 1.753 32 C CB -1.090 26.708 27.740 0.098 0.000 2.029 32 C HN 0.536 nan 8.230 nan 0.000 0.478 33 D N 0.484 120.910 120.400 0.043 0.000 2.149 33 D HA -0.003 4.640 4.640 0.005 0.000 0.201 33 D C 2.281 178.596 176.300 0.024 0.000 0.972 33 D CA 1.437 55.454 54.000 0.029 0.000 0.835 33 D CB -0.518 40.297 40.800 0.024 0.000 0.966 33 D HN 0.489 nan 8.370 nan 0.000 0.476 34 A N 0.661 123.496 122.820 0.026 0.000 1.902 34 A HA -0.118 4.205 4.320 0.005 0.000 0.217 34 A C 2.305 179.900 177.584 0.019 0.000 1.181 34 A CA 0.887 52.936 52.037 0.020 0.000 0.623 34 A CB -0.797 18.216 19.000 0.021 0.000 0.818 34 A HN 0.204 nan 8.150 nan 0.000 0.443 35 L N -1.160 120.076 121.223 0.023 0.000 2.042 35 L HA -0.185 4.158 4.340 0.005 0.000 0.210 35 L C 2.553 179.433 176.870 0.015 0.000 1.076 35 L CA 1.235 56.086 54.840 0.020 0.000 0.749 35 L CB -0.506 41.569 42.059 0.025 0.000 0.893 35 L HN 0.460 nan 8.230 nan 0.000 0.432 36 L N 0.141 121.374 121.223 0.017 0.000 2.156 36 L HA -0.186 4.157 4.340 0.005 0.000 0.208 36 L C 1.958 178.833 176.870 0.008 0.000 1.095 36 L CA 1.807 56.654 54.840 0.012 0.000 0.770 36 L CB -0.553 41.514 42.059 0.014 0.000 0.914 36 L HN 0.207 nan 8.230 nan 0.000 0.439 37 D N -0.968 119.438 120.400 0.010 0.000 2.104 37 D HA -0.162 4.481 4.640 0.005 0.000 0.194 37 D C 2.139 178.442 176.300 0.006 0.000 0.994 37 D CA 1.539 55.544 54.000 0.008 0.000 0.830 37 D CB -0.339 40.466 40.800 0.009 0.000 0.959 37 D HN 0.387 nan 8.370 nan 0.000 0.452 38 G N -0.364 108.440 108.800 0.007 0.000 2.421 38 G HA2 -0.038 3.925 3.960 0.005 0.000 0.217 38 G HA3 -0.038 3.925 3.960 0.005 0.000 0.217 38 G C 1.670 176.572 174.900 0.003 0.000 1.143 38 G CA 0.793 45.897 45.100 0.005 0.000 0.784 38 G HN 0.413 nan 8.290 nan 0.000 0.541 39 A N 1.170 123.992 122.820 0.003 0.000 1.877 39 A HA -0.011 4.312 4.320 0.005 0.000 0.216 39 A C 2.434 180.017 177.584 -0.002 0.000 1.186 39 A CA 1.534 53.571 52.037 -0.001 0.000 0.620 39 A CB -0.382 18.617 19.000 -0.003 0.000 0.822 39 A HN 0.334 nan 8.150 nan 0.000 0.443 40 R N -0.222 120.278 120.500 -0.001 0.000 2.080 40 R HA -0.144 4.199 4.340 0.005 0.000 0.236 40 R C 2.279 178.580 176.300 0.001 0.000 1.137 40 R CA 1.768 57.868 56.100 -0.000 0.000 0.943 40 R CB -0.397 29.904 30.300 0.002 0.000 0.846 40 R HN 0.497 nan 8.270 nan 0.000 0.431 41 K N 0.324 120.725 120.400 0.002 0.000 2.063 41 K HA -0.125 4.198 4.320 0.005 0.000 0.208 41 K C 2.157 178.759 176.600 0.002 0.000 1.048 41 K CA 1.439 57.727 56.287 0.003 0.000 0.928 41 K CB -0.204 32.298 32.500 0.003 0.000 0.713 41 K HN -0.000 nan 8.250 nan 0.000 0.442 42 V N 1.307 121.222 119.914 0.002 0.000 2.295 42 V HA -0.292 3.831 4.120 0.005 0.000 0.246 42 V C 2.357 178.452 176.094 0.002 0.000 1.049 42 V CA 2.108 64.409 62.300 0.001 0.000 1.024 42 V CB -0.694 31.130 31.823 0.001 0.000 0.648 42 V HN 0.394 nan 8.190 nan 0.000 0.447 43 A N -0.072 122.748 122.820 0.001 0.000 1.883 43 A HA -0.175 4.148 4.320 0.005 0.000 0.217 43 A C 2.396 179.983 177.584 0.004 0.000 1.186 43 A CA 2.312 54.350 52.037 0.002 0.000 0.624 43 A CB -0.859 18.141 19.000 0.000 0.000 0.822 43 A HN 0.607 nan 8.150 nan 0.000 0.444 44 A N -0.806 122.016 122.820 0.003 0.000 1.969 44 A HA 0.180 4.503 4.320 0.005 0.000 0.218 44 A C 2.261 179.847 177.584 0.004 0.000 1.169 44 A CA 1.696 53.735 52.037 0.004 0.000 0.635 44 A CB -1.089 17.913 19.000 0.004 0.000 0.810 44 A HN 0.776 nan 8.150 nan 0.000 0.445 45 G N -1.994 106.808 108.800 0.003 0.000 2.650 45 G HA2 -0.021 3.942 3.960 0.005 0.000 0.214 45 G HA3 -0.021 3.942 3.960 0.005 0.000 0.214 45 G C 1.040 175.942 174.900 0.002 0.000 1.136 45 G CA 1.082 46.183 45.100 0.003 0.000 0.789 45 G HN 0.498 nan 8.290 nan 0.000 0.536 46 C N 0.098 119.400 119.300 0.003 0.000 2.791 46 C HA 0.533 4.996 4.460 0.005 0.000 0.270 46 C C 2.087 177.079 174.990 0.004 0.000 1.257 46 C CA 0.194 59.214 59.018 0.003 0.000 1.699 46 C CB -0.662 27.080 27.740 0.004 0.000 1.904 46 C HN 0.707 nan 8.230 nan 0.000 0.603 47 G N 0.485 109.287 108.800 0.004 0.000 2.179 47 G HA2 -0.181 3.782 3.960 0.005 0.000 0.220 47 G HA3 -0.181 3.782 3.960 0.005 0.000 0.220 47 G C 0.015 174.919 174.900 0.007 0.000 0.990 47 G CA -0.377 44.726 45.100 0.005 0.000 0.646 47 G HN 0.456 nan 8.290 nan 0.000 0.517 48 L N 1.807 123.035 121.223 0.009 0.000 2.353 48 L HA 0.367 4.710 4.340 0.005 0.000 0.269 48 L C 0.489 177.366 176.870 0.011 0.000 1.085 48 L CA -0.626 54.221 54.840 0.012 0.000 0.938 48 L CB 0.764 42.831 42.059 0.013 0.000 1.312 48 L HN 0.030 nan 8.230 nan 0.000 0.429 49 D N 0.675 121.081 120.400 0.011 0.000 2.323 49 D HA -0.063 4.580 4.640 0.005 0.000 0.209 49 D C 0.353 176.660 176.300 0.011 0.000 0.973 49 D CA 1.111 55.117 54.000 0.010 0.000 0.874 49 D CB 0.739 41.544 40.800 0.008 0.000 0.930 49 D HN 0.429 nan 8.370 nan 0.000 0.521 50 D N 1.056 121.466 120.400 0.016 0.000 2.613 50 D HA 0.143 4.786 4.640 0.005 0.000 0.312 50 D C -2.428 173.889 176.300 0.029 0.000 1.202 50 D CA -1.471 52.541 54.000 0.020 0.000 0.825 50 D CB 0.960 41.773 40.800 0.022 0.000 1.113 50 D HN -0.053 nan 8.370 nan 0.000 0.502 51 P HA 0.155 nan 4.420 nan 0.000 0.271 51 P C -0.131 177.167 177.300 -0.003 0.000 1.218 51 P CA -0.215 62.888 63.100 0.006 0.000 0.780 51 P CB 0.686 32.377 31.700 -0.015 0.000 0.901 52 T N 1.863 116.403 114.554 -0.024 0.000 2.784 52 T HA 0.213 4.566 4.350 0.005 0.000 0.291 52 T C 0.239 174.893 174.700 -0.076 0.000 0.942 52 T CA -0.037 62.041 62.100 -0.037 0.000 1.161 52 T CB -0.196 68.632 68.868 -0.067 0.000 0.885 52 T HN 0.111 nan 8.240 nan 0.000 0.534 53 V N 5.189 125.084 119.914 -0.032 0.000 2.417 53 V HA 0.534 4.657 4.120 0.005 0.000 0.291 53 V C -0.012 176.074 176.094 -0.014 0.000 1.024 53 V CA -0.771 61.513 62.300 -0.028 0.000 0.861 53 V CB 1.677 33.492 31.823 -0.013 0.000 0.985 53 V HN 0.639 nan 8.190 nan 0.000 0.436 54 V N 5.142 125.046 119.914 -0.016 0.000 2.735 54 V HA 0.673 4.796 4.120 0.005 0.000 0.310 54 V C -0.373 175.724 176.094 0.006 0.000 1.061 54 V CA -0.940 61.358 62.300 -0.002 0.000 0.913 54 V CB 2.323 34.145 31.823 -0.003 0.000 1.005 54 V HN 0.786 nan 8.190 nan 0.000 0.428 55 R N 2.423 122.932 120.500 0.014 0.000 2.589 55 R HA 0.812 5.155 4.340 0.005 0.000 0.293 55 R C -0.664 175.654 176.300 0.030 0.000 0.963 55 R CA -0.499 55.615 56.100 0.024 0.000 0.905 55 R CB 2.050 32.366 30.300 0.026 0.000 1.144 55 R HN 0.695 nan 8.270 nan 0.000 0.459 56 V N -0.424 119.514 119.914 0.041 0.000 3.126 56 V HA 0.396 4.519 4.120 0.005 0.000 0.314 56 V C 0.859 177.001 176.094 0.079 0.000 1.138 56 V CA -0.978 61.352 62.300 0.050 0.000 1.034 56 V CB 1.681 33.529 31.823 0.041 0.000 1.075 56 V HN 0.605 nan 8.190 nan 0.000 0.442 57 L N 1.978 123.259 121.223 0.096 0.000 1.993 57 L HA 0.605 4.948 4.340 0.005 0.000 0.206 57 L C 1.058 178.078 176.870 0.250 0.000 1.074 57 L CA 2.382 57.314 54.840 0.155 0.000 0.746 57 L CB -0.700 41.448 42.059 0.148 0.000 0.896 57 L HN 1.067 nan 8.230 nan 0.000 0.435 58 G N -3.138 105.765 108.800 0.172 0.000 2.600 58 G HA2 0.489 4.452 3.960 0.005 0.000 0.303 58 G HA3 0.489 4.452 3.960 0.005 0.000 0.303 58 G C 0.423 175.332 174.900 0.015 0.000 1.253 58 G CA -0.139 45.013 45.100 0.087 0.000 0.974 58 G HN 0.419 nan 8.290 nan 0.000 0.483 59 A N -0.006 122.793 122.820 -0.035 0.000 1.978 59 A HA -0.041 4.282 4.320 0.005 0.000 0.220 59 A C 2.170 179.722 177.584 -0.054 0.000 1.170 59 A CA 1.154 53.166 52.037 -0.041 0.000 0.636 59 A CB -0.392 18.567 19.000 -0.068 0.000 0.810 59 A HN 0.540 nan 8.150 nan 0.000 0.448 60 I N -0.344 120.183 120.570 -0.072 0.000 2.454 60 I HA -0.177 3.996 4.170 0.005 0.000 0.254 60 I C 1.837 177.938 176.117 -0.026 0.000 1.156 60 I CA 1.433 62.699 61.300 -0.057 0.000 1.433 60 I CB -0.914 37.051 38.000 -0.058 0.000 1.082 60 I HN 0.313 nan 8.210 nan 0.000 0.432 61 E N 0.628 120.821 120.200 -0.010 0.000 2.435 61 E HA 0.002 4.355 4.350 0.005 0.000 0.195 61 E C 2.101 178.703 176.600 0.003 0.000 1.029 61 E CA 0.280 56.683 56.400 0.005 0.000 0.865 61 E CB -0.163 29.550 29.700 0.022 0.000 0.833 61 E HN 0.436 nan 8.360 nan 0.000 0.510 62 I N 1.168 121.736 120.570 -0.003 0.000 2.142 62 I HA -0.213 3.960 4.170 0.005 0.000 0.240 62 I C -0.812 175.301 176.117 -0.006 0.000 1.078 62 I CA 1.138 62.436 61.300 -0.003 0.000 1.343 62 I CB -1.098 36.898 38.000 -0.008 0.000 1.046 62 I HN 0.127 nan 8.210 nan 0.000 0.405 63 P HA -0.183 nan 4.420 nan 0.000 0.215 63 P C 1.994 179.292 177.300 -0.002 0.000 1.157 63 P CA 1.249 64.343 63.100 -0.009 0.000 0.874 63 P CB -0.044 31.647 31.700 -0.015 0.000 0.790 64 V N -0.438 119.475 119.914 -0.000 0.000 2.490 64 V HA -0.180 3.943 4.120 0.005 0.000 0.250 64 V C 2.185 178.285 176.094 0.009 0.000 1.061 64 V CA 1.751 64.053 62.300 0.005 0.000 1.064 64 V CB -0.803 31.023 31.823 0.005 0.000 0.670 64 V HN -0.093 nan 8.190 nan 0.000 0.461 65 V N 0.073 119.992 119.914 0.009 0.000 2.488 65 V HA -0.092 4.031 4.120 0.005 0.000 0.246 65 V C 2.705 178.805 176.094 0.010 0.000 1.046 65 V CA 1.631 63.938 62.300 0.011 0.000 1.053 65 V CB -0.870 30.959 31.823 0.010 0.000 0.679 65 V HN 0.608 nan 8.190 nan 0.000 0.458 66 A N -0.599 122.223 122.820 0.004 0.000 1.933 66 A HA -0.304 4.019 4.320 0.005 0.000 0.218 66 A C 2.244 179.837 177.584 0.015 0.000 1.175 66 A CA 2.093 54.132 52.037 0.003 0.000 0.628 66 A CB -0.503 18.494 19.000 -0.004 0.000 0.814 66 A HN 0.594 nan 8.150 nan 0.000 0.444 67 Q N -0.782 119.027 119.800 0.014 0.000 2.084 67 Q HA -0.255 4.088 4.340 0.005 0.000 0.202 67 Q C 2.038 178.055 176.000 0.029 0.000 0.978 67 Q CA 1.912 57.726 55.803 0.018 0.000 0.844 67 Q CB -0.144 28.601 28.738 0.012 0.000 0.898 67 Q HN 0.611 nan 8.270 nan 0.000 0.426 68 E N 0.533 120.751 120.200 0.030 0.000 2.077 68 E HA -0.149 4.204 4.350 0.005 0.000 0.193 68 E C 1.931 178.571 176.600 0.067 0.000 0.989 68 E CA 1.232 57.655 56.400 0.039 0.000 0.800 68 E CB -0.327 29.393 29.700 0.034 0.000 0.746 68 E HN 0.460 nan 8.360 nan 0.000 0.452 69 L N -0.341 120.930 121.223 0.079 0.000 2.201 69 L HA -0.063 4.280 4.340 0.005 0.000 0.212 69 L C 2.252 179.250 176.870 0.212 0.000 1.105 69 L CA 1.034 55.969 54.840 0.158 0.000 0.775 69 L CB -0.371 41.717 42.059 0.048 0.000 0.913 69 L HN 0.153 nan 8.230 nan 0.000 0.440 70 A N -0.390 122.494 122.820 0.107 0.000 2.169 70 A HA -0.043 4.280 4.320 0.005 0.000 0.212 70 A C 2.296 179.921 177.584 0.068 0.000 1.153 70 A CA 0.356 52.448 52.037 0.091 0.000 0.756 70 A CB -0.283 18.747 19.000 0.051 0.000 0.813 70 A HN 0.276 nan 8.150 nan 0.000 0.471 71 R N 0.621 121.154 120.500 0.055 0.000 2.105 71 R HA -0.124 4.219 4.340 0.005 0.000 0.239 71 R C 0.470 176.770 176.300 -0.000 0.000 1.135 71 R CA 1.469 57.583 56.100 0.024 0.000 0.967 71 R CB -0.132 30.178 30.300 0.017 0.000 0.861 71 R HN 0.736 nan 8.270 nan 0.000 0.442 72 N N -0.259 118.428 118.700 -0.021 0.000 2.588 72 N HA 0.035 4.778 4.740 0.005 0.000 0.298 72 N C -1.265 174.040 175.510 -0.343 0.000 1.718 72 N CA -0.273 52.692 53.050 -0.142 0.000 0.888 72 N CB -0.026 38.356 38.487 -0.175 0.000 1.389 72 N HN 0.122 nan 8.380 nan 0.000 0.491 73 H N -0.979 118.094 119.070 0.005 0.000 2.928 73 H HA 0.384 4.943 4.556 0.005 0.000 0.371 73 H C -0.085 175.246 175.328 0.005 0.000 1.186 73 H CA -0.732 55.319 56.048 0.005 0.000 1.134 73 H CB 1.867 31.632 29.762 0.005 0.000 1.824 73 H HN -0.096 nan 8.280 nan 0.000 0.554 74 D N 0.535 121.015 120.400 0.134 0.000 2.277 74 D HA 0.173 4.816 4.640 0.005 0.000 0.208 74 D C 0.155 176.495 176.300 0.065 0.000 0.962 74 D CA 0.963 55.008 54.000 0.075 0.000 0.865 74 D CB 0.482 41.315 40.800 0.055 0.000 0.939 74 D HN 0.508 nan 8.370 nan 0.000 0.510 75 A N -0.393 122.472 122.820 0.076 0.000 2.608 75 A HA 0.540 4.863 4.320 0.005 0.000 0.292 75 A C -1.506 176.081 177.584 0.005 0.000 1.066 75 A CA -0.611 51.448 52.037 0.036 0.000 0.676 75 A CB 1.485 20.497 19.000 0.021 0.000 1.277 75 A HN -0.118 nan 8.150 nan 0.000 0.413 76 V N 0.794 120.700 119.914 -0.012 0.000 2.588 76 V HA 0.601 4.724 4.120 0.005 0.000 0.304 76 V C -0.611 175.464 176.094 -0.031 0.000 1.042 76 V CA -0.642 61.632 62.300 -0.043 0.000 0.877 76 V CB 1.763 33.569 31.823 -0.028 0.000 0.996 76 V HN 0.784 nan 8.190 nan 0.000 0.425 77 V N 3.502 123.393 119.914 -0.040 0.000 2.384 77 V HA 0.732 4.855 4.120 0.005 0.000 0.287 77 V C 0.415 176.495 176.094 -0.024 0.000 1.020 77 V CA -0.489 61.795 62.300 -0.026 0.000 0.850 77 V CB 1.695 33.504 31.823 -0.023 0.000 0.987 77 V HN 1.005 nan 8.190 nan 0.000 0.436 78 A N 7.090 129.901 122.820 -0.016 0.000 2.260 78 A HA 0.825 5.148 4.320 0.005 0.000 0.312 78 A C -0.666 176.915 177.584 -0.005 0.000 1.321 78 A CA -0.304 51.726 52.037 -0.012 0.000 0.928 78 A CB 0.127 19.119 19.000 -0.014 0.000 1.158 78 A HN 0.797 nan 8.150 nan 0.000 0.542 79 L N 2.385 123.610 121.223 0.003 0.000 2.342 79 L HA 0.913 5.256 4.340 0.005 0.000 0.271 79 L C 0.604 177.492 176.870 0.028 0.000 1.008 79 L CA -0.432 54.416 54.840 0.013 0.000 0.818 79 L CB 2.467 44.535 42.059 0.016 0.000 1.296 79 L HN 0.914 nan 8.230 nan 0.000 0.427 80 G N 0.827 109.651 108.800 0.039 0.000 2.320 80 G HA2 0.496 4.459 3.960 0.005 0.000 0.296 80 G HA3 0.496 4.459 3.960 0.005 0.000 0.296 80 G C -2.160 172.786 174.900 0.077 0.000 1.306 80 G CA -0.499 44.642 45.100 0.068 0.000 0.836 80 G HN 0.317 nan 8.290 nan 0.000 0.517 81 V N 0.038 120.029 119.914 0.128 0.000 2.524 81 V HA 0.620 4.743 4.120 0.005 0.000 0.297 81 V C -0.407 175.791 176.094 0.174 0.000 1.035 81 V CA -0.686 61.685 62.300 0.120 0.000 0.867 81 V CB 1.385 33.283 31.823 0.126 0.000 1.004 81 V HN 0.778 nan 8.190 nan 0.000 0.426 82 V N 6.112 126.095 119.914 0.116 0.000 2.495 82 V HA 0.606 4.729 4.120 0.005 0.000 0.298 82 V C -0.384 175.878 176.094 0.280 0.000 1.031 82 V CA -0.465 61.942 62.300 0.179 0.000 0.871 82 V CB 2.008 33.854 31.823 0.038 0.000 0.988 82 V HN 0.738 nan 8.190 nan 0.000 0.432 83 I N 3.950 124.691 120.570 0.285 0.000 2.447 83 I HA 0.466 4.639 4.170 0.005 0.000 0.287 83 I C 0.321 176.449 176.117 0.019 0.000 1.023 83 I CA -0.624 60.736 61.300 0.099 0.000 1.083 83 I CB 1.728 39.671 38.000 -0.095 0.000 1.245 83 I HN 0.589 nan 8.210 nan 0.000 0.434 84 R N 4.194 124.294 120.500 -0.666 0.000 2.494 84 R HA 0.129 4.472 4.340 0.005 0.000 0.291 84 R C 0.347 176.517 176.300 -0.218 0.000 0.953 84 R CA 0.595 56.208 56.100 -0.812 0.000 1.098 84 R CB 0.385 29.971 30.300 -1.190 0.000 0.911 84 R HN 0.896 nan 8.270 nan 0.000 0.407 85 G N 2.440 111.215 108.800 -0.041 0.000 2.945 85 G HA2 0.037 4.000 3.960 0.005 0.000 0.156 85 G HA3 0.037 4.000 3.960 0.005 0.000 0.156 85 G C -0.098 174.811 174.900 0.016 0.000 1.375 85 G CA -0.336 44.785 45.100 0.035 0.000 1.039 85 G HN 0.691 nan 8.290 nan 0.000 0.586 86 Q N -0.672 119.158 119.800 0.050 0.000 2.408 86 Q HA 0.180 4.523 4.340 0.005 0.000 0.205 86 Q C 0.969 177.003 176.000 0.056 0.000 0.919 86 Q CA 0.683 56.510 55.803 0.040 0.000 0.932 86 Q CB 0.568 29.330 28.738 0.041 0.000 1.058 86 Q HN 0.552 nan 8.270 nan 0.000 0.517 87 T N -3.479 111.128 114.554 0.090 0.000 2.910 87 T HA 0.384 4.737 4.350 0.005 0.000 0.287 87 T C -2.241 172.558 174.700 0.165 0.000 1.050 87 T CA -1.951 60.220 62.100 0.118 0.000 1.011 87 T CB 1.171 70.116 68.868 0.128 0.000 1.195 87 T HN -0.298 nan 8.240 nan 0.000 0.540 88 P HA 0.099 nan 4.420 nan 0.000 0.242 88 P C 0.969 178.469 177.300 0.334 0.000 1.197 88 P CA 0.509 63.760 63.100 0.251 0.000 0.765 88 P CB -0.226 31.679 31.700 0.341 0.000 0.936 89 H N -1.061 118.146 119.070 0.229 0.000 2.426 89 H HA -0.181 4.378 4.556 0.003 0.000 0.298 89 H C 1.622 177.054 175.328 0.174 0.000 1.107 89 H CA 1.319 57.497 56.048 0.216 0.000 1.298 89 H CB -0.788 29.043 29.762 0.116 0.000 1.377 89 H HN 0.111 nan 8.280 nan 0.000 0.519 90 F N 1.059 121.010 119.950 0.002 0.000 2.095 90 F HA -0.221 4.308 4.527 0.002 0.000 0.298 90 F C 1.930 177.627 175.800 -0.172 0.000 1.104 90 F CA 1.908 59.858 58.000 -0.083 0.000 1.232 90 F CB -0.260 38.718 39.000 -0.036 0.000 0.987 90 F HN 0.130 nan 8.300 nan 0.000 0.475 91 D N -0.401 119.893 120.400 -0.176 0.000 2.123 91 D HA -0.224 4.419 4.640 0.005 0.000 0.196 91 D C 2.120 178.028 176.300 -0.653 0.000 0.992 91 D CA 1.905 55.623 54.000 -0.470 0.000 0.833 91 D CB -0.751 39.729 40.800 -0.534 0.000 0.954 91 D HN 0.408 nan 8.370 nan 0.000 0.455 92 Y N 0.593 120.752 120.300 -0.234 0.000 2.263 92 Y HA -0.077 4.476 4.550 0.004 0.000 0.292 92 Y C 2.574 178.272 175.900 -0.336 0.000 1.130 92 Y CA 0.192 58.139 58.100 -0.256 0.000 1.179 92 Y CB -0.728 37.602 38.460 -0.217 0.000 0.998 92 Y HN -0.181 nan 8.280 nan 0.000 0.532 93 V N -1.234 118.462 119.914 -0.363 0.000 2.287 93 V HA -0.348 3.775 4.120 0.005 0.000 0.248 93 V C 2.321 178.223 176.094 -0.320 0.000 1.053 93 V CA 1.820 63.914 62.300 -0.345 0.000 1.027 93 V CB -0.969 30.630 31.823 -0.373 0.000 0.646 93 V HN 0.544 nan 8.190 nan 0.000 0.447 94 C N -0.050 118.979 119.300 -0.453 0.000 2.425 94 C HA -0.138 4.325 4.460 0.005 0.000 0.277 94 C C 2.506 177.332 174.990 -0.272 0.000 1.280 94 C CA 0.763 59.532 59.018 -0.415 0.000 1.744 94 C CB -1.105 26.257 27.740 -0.629 0.000 1.989 94 C HN 0.601 nan 8.230 nan 0.000 0.491 95 D N 1.119 121.365 120.400 -0.257 0.000 2.123 95 D HA -0.092 4.551 4.640 0.005 0.000 0.196 95 D C 2.299 178.534 176.300 -0.108 0.000 0.992 95 D CA 1.818 55.721 54.000 -0.162 0.000 0.833 95 D CB -0.516 40.207 40.800 -0.127 0.000 0.954 95 D HN 0.501 nan 8.370 nan 0.000 0.455 96 A N 0.423 123.180 122.820 -0.104 0.000 1.873 96 A HA -0.111 4.212 4.320 0.005 0.000 0.215 96 A C 2.524 180.062 177.584 -0.076 0.000 1.186 96 A CA 1.226 53.220 52.037 -0.072 0.000 0.616 96 A CB -0.750 18.209 19.000 -0.069 0.000 0.823 96 A HN 0.138 nan 8.150 nan 0.000 0.442 97 V N -0.094 119.759 119.914 -0.101 0.000 2.295 97 V HA -0.244 3.879 4.120 0.005 0.000 0.246 97 V C 2.737 178.788 176.094 -0.072 0.000 1.049 97 V CA 2.508 64.757 62.300 -0.085 0.000 1.024 97 V CB -1.408 30.354 31.823 -0.102 0.000 0.648 97 V HN 0.599 nan 8.190 nan 0.000 0.447 98 T N -0.628 113.874 114.554 -0.086 0.000 2.720 98 T HA -0.283 4.070 4.350 0.005 0.000 0.268 98 T C 1.943 176.612 174.700 -0.051 0.000 1.037 98 T CA 1.812 63.870 62.100 -0.070 0.000 1.144 98 T CB -0.248 68.571 68.868 -0.083 0.000 0.864 98 T HN 0.543 nan 8.240 nan 0.000 0.444 99 Q N -0.115 119.654 119.800 -0.050 0.000 2.123 99 Q HA 0.043 4.386 4.340 0.005 0.000 0.199 99 Q C 2.758 178.741 176.000 -0.028 0.000 0.966 99 Q CA 1.131 56.913 55.803 -0.036 0.000 0.845 99 Q CB -0.303 28.416 28.738 -0.032 0.000 0.907 99 Q HN 0.590 nan 8.270 nan 0.000 0.439 100 G N 0.828 109.609 108.800 -0.031 0.000 2.404 100 G HA2 -0.198 3.765 3.960 0.005 0.000 0.215 100 G HA3 -0.198 3.765 3.960 0.005 0.000 0.215 100 G C 1.401 176.289 174.900 -0.020 0.000 1.174 100 G CA 0.356 45.441 45.100 -0.024 0.000 0.780 100 G HN 0.154 nan 8.290 nan 0.000 0.537 101 L N 0.477 121.685 121.223 -0.025 0.000 2.042 101 L HA -0.106 4.237 4.340 0.005 0.000 0.210 101 L C 3.163 180.024 176.870 -0.016 0.000 1.076 101 L CA 1.593 56.421 54.840 -0.020 0.000 0.749 101 L CB -0.875 41.169 42.059 -0.025 0.000 0.893 101 L HN 0.189 nan 8.230 nan 0.000 0.432 102 T N -0.875 113.668 114.554 -0.019 0.000 2.701 102 T HA -0.217 4.136 4.350 0.005 0.000 0.263 102 T C 2.005 176.698 174.700 -0.011 0.000 1.040 102 T CA 1.402 63.493 62.100 -0.015 0.000 1.147 102 T CB -0.189 68.668 68.868 -0.018 0.000 0.865 102 T HN 0.252 nan 8.240 nan 0.000 0.426 103 R N 0.636 121.130 120.500 -0.011 0.000 2.096 103 R HA -0.108 4.235 4.340 0.005 0.000 0.240 103 R C 2.278 178.575 176.300 -0.005 0.000 1.139 103 R CA 1.451 57.546 56.100 -0.008 0.000 0.952 103 R CB -0.614 29.681 30.300 -0.008 0.000 0.854 103 R HN 0.227 nan 8.270 nan 0.000 0.436 104 V N 1.021 120.932 119.914 -0.005 0.000 2.407 104 V HA -0.239 3.884 4.120 0.005 0.000 0.248 104 V C 2.408 178.503 176.094 0.002 0.000 1.055 104 V CA 1.984 64.284 62.300 -0.000 0.000 1.049 104 V CB -0.326 31.497 31.823 0.000 0.000 0.662 104 V HN 0.620 nan 8.190 nan 0.000 0.455 105 S N 0.090 115.790 115.700 -0.000 0.000 2.383 105 S HA -0.083 4.390 4.470 0.005 0.000 0.227 105 S C 1.924 176.526 174.600 0.003 0.000 1.026 105 S CA 1.325 59.526 58.200 0.002 0.000 0.981 105 S CB -0.482 62.718 63.200 -0.000 0.000 0.818 105 S HN 0.522 nan 8.310 nan 0.000 0.472 106 L N 1.167 122.391 121.223 0.000 0.000 2.162 106 L HA 0.025 4.368 4.340 0.005 0.000 0.205 106 L C 2.324 179.195 176.870 0.002 0.000 1.086 106 L CA 1.067 55.907 54.840 0.001 0.000 0.778 106 L CB -0.674 41.384 42.059 -0.002 0.000 0.928 106 L HN 0.177 nan 8.230 nan 0.000 0.446 107 D N 0.231 120.632 120.400 0.002 0.000 2.133 107 D HA -0.180 4.463 4.640 0.005 0.000 0.195 107 D C 2.285 178.588 176.300 0.005 0.000 0.997 107 D CA 1.922 55.924 54.000 0.003 0.000 0.840 107 D CB -0.094 40.708 40.800 0.003 0.000 0.947 107 D HN 0.327 nan 8.370 nan 0.000 0.452 108 S N -1.106 114.599 115.700 0.008 0.000 2.548 108 S HA 0.078 4.551 4.470 0.005 0.000 0.215 108 S C 0.801 175.408 174.600 0.012 0.000 0.976 108 S CA 0.225 58.432 58.200 0.011 0.000 0.908 108 S CB 0.195 63.405 63.200 0.017 0.000 0.781 108 S HN -0.004 nan 8.310 nan 0.000 0.519 109 S N 0.978 116.683 115.700 0.009 0.000 3.549 109 S HA -0.128 4.345 4.470 0.005 0.000 0.366 109 S C -0.056 174.552 174.600 0.013 0.000 1.012 109 S CA 1.022 59.227 58.200 0.009 0.000 1.141 109 S CB -2.093 61.112 63.200 0.008 0.000 0.910 109 S HN 0.773 nan 8.310 nan 0.000 0.471 110 T N 2.507 117.070 114.554 0.015 0.000 2.848 110 T HA 0.517 4.870 4.350 0.005 0.000 0.285 110 T C -2.781 171.928 174.700 0.015 0.000 0.995 110 T CA -1.456 60.656 62.100 0.020 0.000 0.970 110 T CB 1.914 70.799 68.868 0.028 0.000 0.976 110 T HN -0.162 nan 8.240 nan 0.000 0.441 111 P HA 0.252 nan 4.420 nan 0.000 0.267 111 P C -0.796 176.508 177.300 0.006 0.000 1.205 111 P CA -0.323 62.782 63.100 0.009 0.000 0.765 111 P CB 0.287 31.992 31.700 0.009 0.000 0.828 112 I N 2.251 122.821 120.570 0.000 0.000 2.464 112 I HA 0.308 4.481 4.170 0.005 0.000 0.277 112 I C 0.485 176.597 176.117 -0.008 0.000 1.040 112 I CA -1.297 60.001 61.300 -0.004 0.000 1.153 112 I CB 0.618 38.614 38.000 -0.005 0.000 1.274 112 I HN 0.273 nan 8.210 nan 0.000 0.469 113 A N 5.059 127.874 122.820 -0.008 0.000 2.492 113 A HA 0.159 4.482 4.320 0.005 0.000 0.254 113 A C 0.410 177.988 177.584 -0.011 0.000 1.091 113 A CA -0.119 51.913 52.037 -0.008 0.000 0.768 113 A CB -0.220 18.776 19.000 -0.007 0.000 1.028 113 A HN 0.795 nan 8.150 nan 0.000 0.498 114 N N 2.282 120.975 118.700 -0.012 0.000 2.469 114 N HA 0.412 5.155 4.740 0.005 0.000 0.239 114 N C 0.520 176.024 175.510 -0.011 0.000 1.053 114 N CA 0.086 53.127 53.050 -0.015 0.000 0.937 114 N CB 0.402 38.877 38.487 -0.020 0.000 1.163 114 N HN 0.651 nan 8.380 nan 0.000 0.509 115 G N 2.646 111.441 108.800 -0.008 0.000 4.644 115 G HA2 0.201 4.164 3.960 0.005 0.000 0.307 115 G HA3 0.201 4.164 3.960 0.005 0.000 0.307 115 G C -0.376 174.525 174.900 0.001 0.000 1.331 115 G CA -0.188 44.911 45.100 -0.002 0.000 1.059 115 G HN 0.397 nan 8.290 nan 0.000 0.590 116 V N 2.329 122.240 119.914 -0.006 0.000 2.353 116 V HA 0.260 4.383 4.120 0.005 0.000 0.264 116 V C 0.541 176.634 176.094 -0.002 0.000 1.049 116 V CA -0.554 61.744 62.300 -0.004 0.000 0.896 116 V CB 0.930 32.740 31.823 -0.023 0.000 1.025 116 V HN 0.309 nan 8.190 nan 0.000 0.475 117 L N 5.170 126.401 121.223 0.015 0.000 2.453 117 L HA 0.370 4.713 4.340 0.005 0.000 0.272 117 L C 0.641 177.535 176.870 0.041 0.000 1.182 117 L CA 0.191 55.044 54.840 0.022 0.000 0.858 117 L CB 0.916 42.988 42.059 0.022 0.000 1.120 117 L HN 0.771 nan 8.230 nan 0.000 0.474 118 T N -1.243 113.350 114.554 0.065 0.000 2.963 118 T HA 0.496 4.849 4.350 0.005 0.000 0.328 118 T C -0.267 174.559 174.700 0.210 0.000 1.048 118 T CA -0.747 61.454 62.100 0.168 0.000 1.033 118 T CB 1.108 70.016 68.868 0.066 0.000 1.010 118 T HN 0.686 nan 8.240 nan 0.000 0.469 119 T N 0.400 115.062 114.554 0.179 0.000 2.916 119 T HA 0.510 4.863 4.350 0.005 0.000 0.292 119 T C 0.627 175.263 174.700 -0.107 0.000 1.055 119 T CA -0.960 61.164 62.100 0.039 0.000 1.009 119 T CB 1.666 70.532 68.868 -0.004 0.000 1.118 119 T HN 0.210 nan 8.240 nan 0.000 0.497 120 N N 0.820 119.429 118.700 -0.151 0.000 2.300 120 N HA 0.077 4.820 4.740 0.005 0.000 0.179 120 N C 1.003 176.410 175.510 -0.172 0.000 1.016 120 N CA 1.166 54.073 53.050 -0.238 0.000 0.876 120 N CB -0.050 38.341 38.487 -0.161 0.000 0.979 120 N HN 0.956 nan 8.380 nan 0.000 0.432 121 T N -3.245 111.245 114.554 -0.107 0.000 2.887 121 T HA 0.351 4.704 4.350 0.005 0.000 0.292 121 T C 0.715 175.376 174.700 -0.065 0.000 1.087 121 T CA -0.757 61.300 62.100 -0.072 0.000 1.009 121 T CB 2.612 71.451 68.868 -0.049 0.000 1.203 121 T HN -0.159 nan 8.240 nan 0.000 0.518 122 E N -0.178 119.993 120.200 -0.048 0.000 2.216 122 E HA -0.082 4.271 4.350 0.005 0.000 0.192 122 E C 1.715 178.298 176.600 -0.028 0.000 0.988 122 E CA 0.628 57.001 56.400 -0.045 0.000 0.834 122 E CB 0.131 29.824 29.700 -0.013 0.000 0.772 122 E HN 0.842 nan 8.360 nan 0.000 0.479 123 E N 0.614 120.801 120.200 -0.021 0.000 2.150 123 E HA -0.205 4.148 4.350 0.005 0.000 0.193 123 E C 1.969 178.559 176.600 -0.017 0.000 0.985 123 E CA 1.006 57.397 56.400 -0.015 0.000 0.814 123 E CB 0.185 29.877 29.700 -0.012 0.000 0.752 123 E HN 0.221 nan 8.360 nan 0.000 0.466 124 Q N -0.242 119.544 119.800 -0.024 0.000 2.084 124 Q HA -0.159 4.184 4.340 0.005 0.000 0.202 124 Q C 2.212 178.202 176.000 -0.017 0.000 0.978 124 Q CA 1.450 57.241 55.803 -0.020 0.000 0.844 124 Q CB -0.163 28.560 28.738 -0.024 0.000 0.898 124 Q HN 0.349 nan 8.270 nan 0.000 0.426 125 A N 0.663 123.467 122.820 -0.027 0.000 1.933 125 A HA -0.151 4.172 4.320 0.005 0.000 0.218 125 A C 2.039 179.616 177.584 -0.012 0.000 1.175 125 A CA 1.093 53.115 52.037 -0.025 0.000 0.628 125 A CB -0.590 18.373 19.000 -0.060 0.000 0.814 125 A HN 0.286 nan 8.150 nan 0.000 0.444 126 L N -0.908 120.309 121.223 -0.011 0.000 2.093 126 L HA -0.142 4.201 4.340 0.005 0.000 0.208 126 L C 2.144 179.014 176.870 0.000 0.000 1.085 126 L CA 1.483 56.322 54.840 -0.001 0.000 0.755 126 L CB -0.405 41.654 42.059 0.000 0.000 0.904 126 L HN 0.303 nan 8.230 nan 0.000 0.435 127 D N -0.040 120.358 120.400 -0.003 0.000 2.312 127 D HA -0.109 4.534 4.640 0.005 0.000 0.211 127 D C 1.909 178.209 176.300 -0.000 0.000 0.964 127 D CA 0.846 54.845 54.000 -0.002 0.000 0.877 127 D CB 0.234 41.032 40.800 -0.004 0.000 0.924 127 D HN 0.106 nan 8.370 nan 0.000 0.515 128 R N -0.977 119.523 120.500 0.000 0.000 2.397 128 R HA 0.395 4.738 4.340 0.005 0.000 0.241 128 R C 1.048 177.352 176.300 0.005 0.000 0.914 128 R CA 0.289 56.391 56.100 0.002 0.000 1.071 128 R CB 0.850 31.152 30.300 0.003 0.000 1.116 128 R HN -0.027 nan 8.270 nan 0.000 0.524 129 A N 0.042 122.866 122.820 0.006 0.000 2.390 129 A HA 0.344 4.667 4.320 0.005 0.000 0.232 129 A C 1.235 178.825 177.584 0.010 0.000 1.233 129 A CA 0.366 52.409 52.037 0.010 0.000 0.907 129 A CB 0.240 19.248 19.000 0.014 0.000 0.967 129 A HN 0.297 nan 8.150 nan 0.000 0.512 130 G N -0.296 108.508 108.800 0.007 0.000 2.160 130 G HA2 -0.236 3.727 3.960 0.005 0.000 0.251 130 G HA3 -0.236 3.727 3.960 0.005 0.000 0.251 130 G C 0.174 175.078 174.900 0.006 0.000 1.008 130 G CA 0.483 45.587 45.100 0.006 0.000 0.724 130 G HN 0.468 nan 8.290 nan 0.000 0.514 131 L N -0.634 120.594 121.223 0.007 0.000 2.474 131 L HA 0.258 4.601 4.340 0.005 0.000 0.259 131 L C -0.038 176.835 176.870 0.005 0.000 1.232 131 L CA -1.480 53.364 54.840 0.007 0.000 0.821 131 L CB 0.130 42.193 42.059 0.007 0.000 1.108 131 L HN -0.113 nan 8.230 nan 0.000 0.495 132 P HA -0.185 nan 4.420 nan 0.000 0.218 132 P C 0.747 178.049 177.300 0.003 0.000 1.150 132 P CA 1.570 64.672 63.100 0.003 0.000 0.841 132 P CB -0.022 31.680 31.700 0.003 0.000 0.784 133 T N -6.636 107.920 114.554 0.003 0.000 3.145 133 T HA 0.270 4.623 4.350 0.005 0.000 0.281 133 T C 0.536 175.237 174.700 0.001 0.000 1.003 133 T CA -0.368 61.733 62.100 0.002 0.000 0.901 133 T CB -0.265 68.604 68.868 0.001 0.000 1.112 133 T HN -0.168 nan 8.240 nan 0.000 0.535 134 S N 1.378 117.079 115.700 0.002 0.000 2.576 134 S HA 0.563 5.036 4.470 0.005 0.000 0.276 134 S C 1.736 176.337 174.600 0.001 0.000 1.339 134 S CA -0.098 58.103 58.200 0.002 0.000 1.039 134 S CB 0.929 64.130 63.200 0.003 0.000 0.902 134 S HN 0.561 nan 8.310 nan 0.000 0.516 135 A N 2.557 125.377 122.820 0.000 0.000 1.902 135 A HA -0.021 4.302 4.320 0.005 0.000 0.217 135 A C 0.749 178.333 177.584 0.001 0.000 1.181 135 A CA 1.136 53.173 52.037 0.000 0.000 0.623 135 A CB -0.301 18.699 19.000 -0.001 0.000 0.818 135 A HN 0.889 nan 8.150 nan 0.000 0.443 136 E N -2.056 118.144 120.200 0.001 0.000 2.446 136 E HA 0.531 4.884 4.350 0.005 0.000 0.276 136 E C -1.980 174.622 176.600 0.003 0.000 0.969 136 E CA -0.943 55.458 56.400 0.002 0.000 0.800 136 E CB 1.152 30.853 29.700 0.001 0.000 1.341 136 E HN -0.047 nan 8.360 nan 0.000 0.460 137 D N 0.455 120.857 120.400 0.003 0.000 2.440 137 D HA 0.188 4.831 4.640 0.005 0.000 0.252 137 D C -0.068 176.235 176.300 0.004 0.000 1.180 137 D CA -0.469 53.534 54.000 0.004 0.000 0.894 137 D CB 1.288 42.091 40.800 0.004 0.000 1.111 137 D HN 0.414 nan 8.370 nan 0.000 0.544 138 K N 1.471 121.874 120.400 0.005 0.000 2.296 138 K HA 0.036 4.359 4.320 0.005 0.000 0.200 138 K C 1.708 178.310 176.600 0.004 0.000 1.048 138 K CA 0.490 56.779 56.287 0.004 0.000 0.966 138 K CB 0.400 32.903 32.500 0.005 0.000 0.754 138 K HN 0.431 nan 8.250 nan 0.000 0.466 139 G N 1.557 110.361 108.800 0.006 0.000 2.404 139 G HA2 -0.233 3.730 3.960 0.005 0.000 0.215 139 G HA3 -0.233 3.730 3.960 0.005 0.000 0.215 139 G C 1.648 176.550 174.900 0.003 0.000 1.174 139 G CA 0.929 46.033 45.100 0.006 0.000 0.780 139 G HN 0.317 nan 8.290 nan 0.000 0.537 140 A N 0.571 123.393 122.820 0.003 0.000 1.873 140 A HA -0.060 4.263 4.320 0.005 0.000 0.215 140 A C 2.339 179.924 177.584 0.001 0.000 1.186 140 A CA 1.927 53.965 52.037 0.002 0.000 0.616 140 A CB -0.508 18.494 19.000 0.003 0.000 0.823 140 A HN 0.435 nan 8.150 nan 0.000 0.442 141 Q N -0.459 119.342 119.800 0.001 0.000 2.112 141 Q HA -0.168 4.175 4.340 0.005 0.000 0.206 141 Q C 2.348 178.348 176.000 -0.001 0.000 0.987 141 Q CA 1.712 57.515 55.803 0.000 0.000 0.858 141 Q CB -0.443 28.296 28.738 0.000 0.000 0.905 141 Q HN 0.683 nan 8.270 nan 0.000 0.420 142 A N 0.256 123.075 122.820 -0.001 0.000 1.969 142 A HA -0.136 4.187 4.320 0.005 0.000 0.218 142 A C 2.179 179.761 177.584 -0.003 0.000 1.169 142 A CA 1.634 53.669 52.037 -0.003 0.000 0.635 142 A CB -0.605 18.393 19.000 -0.003 0.000 0.810 142 A HN 0.313 nan 8.150 nan 0.000 0.445 143 T N -0.390 114.162 114.554 -0.003 0.000 2.812 143 T HA -0.087 4.266 4.350 0.005 0.000 0.264 143 T C 1.884 176.583 174.700 -0.001 0.000 1.042 143 T CA 1.443 63.541 62.100 -0.004 0.000 1.140 143 T CB -0.353 68.513 68.868 -0.003 0.000 0.870 143 T HN 0.153 nan 8.240 nan 0.000 0.445 144 V N 1.894 121.808 119.914 -0.000 0.000 2.332 144 V HA -0.204 3.919 4.120 0.005 0.000 0.248 144 V C 2.901 178.995 176.094 0.001 0.000 1.055 144 V CA 1.772 64.072 62.300 0.001 0.000 1.038 144 V CB -1.250 30.573 31.823 0.001 0.000 0.651 144 V HN 0.529 nan 8.190 nan 0.000 0.450 145 A N 0.012 122.832 122.820 0.000 0.000 1.883 145 A HA -0.157 4.166 4.320 0.005 0.000 0.217 145 A C 2.434 180.019 177.584 0.002 0.000 1.186 145 A CA 2.336 54.373 52.037 0.000 0.000 0.624 145 A CB -0.875 18.125 19.000 -0.001 0.000 0.822 145 A HN 0.585 nan 8.150 nan 0.000 0.444 146 A N -0.457 122.363 122.820 0.001 0.000 1.898 146 A HA 0.008 4.331 4.320 0.005 0.000 0.216 146 A C 2.205 179.792 177.584 0.006 0.000 1.181 146 A CA 1.483 53.522 52.037 0.002 0.000 0.620 146 A CB -0.596 18.403 19.000 -0.002 0.000 0.819 146 A HN 0.467 nan 8.150 nan 0.000 0.442 147 L N -0.775 120.451 121.223 0.005 0.000 2.005 147 L HA -0.165 4.178 4.340 0.005 0.000 0.207 147 L C 3.133 180.008 176.870 0.008 0.000 1.072 147 L CA 1.122 55.966 54.840 0.007 0.000 0.744 147 L CB -0.647 41.415 42.059 0.006 0.000 0.895 147 L HN 0.413 nan 8.230 nan 0.000 0.433 148 A N -0.266 122.558 122.820 0.006 0.000 1.908 148 A HA -0.222 4.101 4.320 0.005 0.000 0.218 148 A C 2.372 179.961 177.584 0.008 0.000 1.181 148 A CA 2.503 54.544 52.037 0.006 0.000 0.627 148 A CB -1.030 17.973 19.000 0.004 0.000 0.818 148 A HN 0.428 nan 8.150 nan 0.000 0.445 149 T N 0.325 114.883 114.554 0.008 0.000 2.746 149 T HA -0.004 4.349 4.350 0.005 0.000 0.267 149 T C 2.230 176.938 174.700 0.014 0.000 1.039 149 T CA 1.558 63.664 62.100 0.010 0.000 1.142 149 T CB -0.517 68.356 68.868 0.008 0.000 0.866 149 T HN 0.619 nan 8.240 nan 0.000 0.444 150 A N 1.216 124.045 122.820 0.015 0.000 1.940 150 A HA -0.030 4.293 4.320 0.005 0.000 0.219 150 A C 2.289 179.885 177.584 0.019 0.000 1.176 150 A CA 1.270 53.318 52.037 0.020 0.000 0.631 150 A CB -0.873 18.141 19.000 0.022 0.000 0.814 150 A HN 0.489 nan 8.150 nan 0.000 0.446 151 L N -1.168 120.064 121.223 0.015 0.000 2.156 151 L HA -0.114 4.229 4.340 0.005 0.000 0.208 151 L C 2.718 179.599 176.870 0.017 0.000 1.095 151 L CA 1.549 56.396 54.840 0.012 0.000 0.770 151 L CB -0.608 41.455 42.059 0.007 0.000 0.914 151 L HN 0.336 nan 8.230 nan 0.000 0.439 152 T N 0.128 114.693 114.554 0.018 0.000 2.777 152 T HA -0.111 4.242 4.350 0.005 0.000 0.266 152 T C 1.957 176.676 174.700 0.031 0.000 1.040 152 T CA 1.041 63.154 62.100 0.022 0.000 1.141 152 T CB -0.145 68.733 68.868 0.017 0.000 0.868 152 T HN 0.174 nan 8.240 nan 0.000 0.444 153 L N 0.429 121.670 121.223 0.029 0.000 2.131 153 L HA -0.075 4.268 4.340 0.005 0.000 0.210 153 L C 2.782 179.683 176.870 0.051 0.000 1.092 153 L CA 1.167 56.027 54.840 0.033 0.000 0.759 153 L CB -0.382 41.692 42.059 0.026 0.000 0.903 153 L HN 0.135 nan 8.230 nan 0.000 0.435 154 R N 0.343 120.874 120.500 0.053 0.000 2.083 154 R HA -0.239 4.104 4.340 0.005 0.000 0.237 154 R C 2.271 178.656 176.300 0.141 0.000 1.137 154 R CA 1.772 57.915 56.100 0.072 0.000 0.951 154 R CB -0.102 30.217 30.300 0.032 0.000 0.851 154 R HN 0.171 nan 8.270 nan 0.000 0.434 155 E N 0.128 120.397 120.200 0.115 0.000 2.208 155 E HA -0.088 4.265 4.350 0.005 0.000 0.193 155 E C 1.756 178.473 176.600 0.196 0.000 0.988 155 E CA 1.070 57.584 56.400 0.190 0.000 0.828 155 E CB -0.105 29.648 29.700 0.087 0.000 0.763 155 E HN 0.426 nan 8.360 nan 0.000 0.478 156 L N -0.177 121.105 121.223 0.097 0.000 2.109 156 L HA 0.015 4.358 4.340 0.005 0.000 0.207 156 L C 1.672 178.542 176.870 -0.000 0.000 1.086 156 L CA 0.647 55.511 54.840 0.040 0.000 0.760 156 L CB -0.185 41.887 42.059 0.023 0.000 0.910 156 L HN -0.010 nan 8.230 nan 0.000 0.437 157 R N -0.121 120.396 120.500 0.029 0.000 2.668 157 R HA 0.415 4.758 4.340 0.005 0.000 0.268 157 R C 0.176 176.398 176.300 -0.130 0.000 1.232 157 R CA -0.233 55.858 56.100 -0.015 0.000 1.166 157 R CB 0.207 30.525 30.300 0.030 0.000 1.179 157 R HN 0.060 nan 8.270 nan 0.000 0.606 158 A N 1.856 124.615 122.820 -0.101 0.000 2.451 158 A HA 0.221 4.544 4.320 0.005 0.000 0.266 158 A C -0.405 177.116 177.584 -0.105 0.000 1.119 158 A CA 0.129 52.065 52.037 -0.169 0.000 0.786 158 A CB -0.328 18.629 19.000 -0.071 0.000 1.061 158 A HN 0.856 nan 8.150 nan 0.000 0.503 159 H N -0.196 118.874 119.070 0.000 0.000 2.932 159 H HA 0.737 5.296 4.556 0.005 0.000 0.307 159 H C -0.731 174.597 175.328 -0.000 0.000 1.391 159 H CA -0.220 55.828 56.048 -0.000 0.000 1.130 159 H CB 0.893 30.655 29.762 0.000 0.000 1.836 159 H HN 0.826 nan 8.280 nan 0.000 0.522 160 S N 0.000 115.797 115.700 0.161 0.000 2.498 160 S HA 0.000 4.473 4.470 0.005 0.000 0.327 160 S CA 0.000 58.281 58.200 0.135 0.000 1.107 160 S CB 0.000 63.272 63.200 0.120 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517