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 3b36_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKRALVILA KGAEEMETVI PVDVLRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAICAGPTA LLAHEIGFGS KVTTHPLAKD KMMNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.578 177.584 -0.010 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 3 S N 2.000 117.695 115.700 -0.008 0.000 2.562 3 S HA 0.276 4.746 4.470 0.001 0.000 0.281 3 S C 0.369 174.967 174.600 -0.003 0.000 1.333 3 S CA -0.363 57.835 58.200 -0.003 0.000 1.052 3 S CB 0.298 63.498 63.200 0.001 0.000 0.884 3 S HN 0.526 nan 8.310 nan 0.000 0.506 4 K N 2.447 122.848 120.400 0.002 0.000 2.276 4 K HA 0.265 4.586 4.320 0.001 0.000 0.259 4 K C 0.106 176.721 176.600 0.025 0.000 1.001 4 K CA 0.132 56.424 56.287 0.009 0.000 0.927 4 K CB 0.366 32.871 32.500 0.008 0.000 0.969 4 K HN 0.560 nan 8.250 nan 0.000 0.490 5 R N -0.030 120.500 120.500 0.049 0.000 2.621 5 R HA 0.579 4.920 4.340 0.001 0.000 0.292 5 R C -0.953 175.467 176.300 0.200 0.000 0.969 5 R CA -0.756 55.414 56.100 0.117 0.000 0.887 5 R CB 2.111 32.459 30.300 0.079 0.000 1.180 5 R HN 0.657 nan 8.270 nan 0.000 0.450 6 A N 2.717 125.648 122.820 0.185 0.000 2.371 6 A HA 0.576 4.897 4.320 0.001 0.000 0.311 6 A C -1.494 176.064 177.584 -0.045 0.000 1.068 6 A CA -0.653 51.434 52.037 0.083 0.000 0.744 6 A CB 1.319 20.325 19.000 0.010 0.000 1.239 6 A HN 0.539 nan 8.150 nan 0.000 0.435 7 L N 3.415 124.464 121.223 -0.289 0.000 2.280 7 L HA 0.644 4.985 4.340 0.001 0.000 0.287 7 L C -1.039 175.684 176.870 -0.245 0.000 1.023 7 L CA -0.190 54.333 54.840 -0.528 0.000 0.819 7 L CB 1.494 42.921 42.059 -1.053 0.000 1.212 7 L HN 0.387 nan 8.230 nan 0.000 0.420 8 V N 7.021 126.838 119.914 -0.161 0.000 2.347 8 V HA 0.405 4.525 4.120 0.001 0.000 0.280 8 V C 0.262 176.308 176.094 -0.079 0.000 1.021 8 V CA -0.444 61.806 62.300 -0.083 0.000 0.847 8 V CB 1.263 33.059 31.823 -0.044 0.000 0.990 8 V HN 0.584 nan 8.190 nan 0.000 0.444 9 I N 6.110 126.643 120.570 -0.061 0.000 2.312 9 I HA 0.307 4.477 4.170 0.001 0.000 0.291 9 I C -0.470 175.631 176.117 -0.027 0.000 1.031 9 I CA -0.409 60.861 61.300 -0.050 0.000 1.293 9 I CB 1.274 39.247 38.000 -0.044 0.000 1.403 9 I HN 0.384 nan 8.210 nan 0.000 0.484 10 L N 7.848 129.056 121.223 -0.025 0.000 2.294 10 L HA 0.732 5.072 4.340 0.001 0.000 0.283 10 L C -0.135 176.727 176.870 -0.013 0.000 1.015 10 L CA -0.119 54.710 54.840 -0.018 0.000 0.831 10 L CB 0.934 42.982 42.059 -0.018 0.000 1.217 10 L HN 0.662 nan 8.230 nan 0.000 0.420 11 A N 4.533 127.347 122.820 -0.010 0.000 2.330 11 A HA 0.535 4.856 4.320 0.001 0.000 0.329 11 A C -0.398 177.181 177.584 -0.008 0.000 1.135 11 A CA -0.845 51.188 52.037 -0.006 0.000 0.817 11 A CB 0.693 19.692 19.000 -0.001 0.000 1.269 11 A HN 0.700 nan 8.150 nan 0.000 0.469 12 K N 0.261 120.657 120.400 -0.007 0.000 2.550 12 K HA 0.239 4.559 4.320 0.001 0.000 0.280 12 K C 1.164 177.758 176.600 -0.011 0.000 0.987 12 K CA 1.582 57.864 56.287 -0.008 0.000 1.048 12 K CB -0.130 32.366 32.500 -0.006 0.000 0.879 12 K HN 1.825 nan 8.250 nan 0.000 0.491 13 G N 1.737 110.529 108.800 -0.014 0.000 2.162 13 G HA2 -0.309 3.651 3.960 0.001 0.000 0.260 13 G HA3 -0.309 3.651 3.960 0.001 0.000 0.260 13 G C 0.177 175.062 174.900 -0.024 0.000 0.976 13 G CA 0.186 45.275 45.100 -0.019 0.000 0.655 13 G HN 0.957 nan 8.290 nan 0.000 0.533 14 A N -0.105 122.702 122.820 -0.022 0.000 2.483 14 A HA 0.497 4.818 4.320 0.001 0.000 0.238 14 A C 0.735 178.301 177.584 -0.031 0.000 1.070 14 A CA 0.237 52.259 52.037 -0.026 0.000 0.770 14 A CB 0.346 19.334 19.000 -0.021 0.000 1.008 14 A HN 0.322 nan 8.150 nan 0.000 0.497 15 E N 1.357 121.534 120.200 -0.039 0.000 2.166 15 E HA 0.005 4.356 4.350 0.001 0.000 0.279 15 E C 1.120 177.699 176.600 -0.035 0.000 1.095 15 E CA -0.075 56.300 56.400 -0.041 0.000 0.888 15 E CB 0.546 30.214 29.700 -0.053 0.000 1.041 15 E HN 0.730 nan 8.360 nan 0.000 0.414 16 E N 4.943 125.127 120.200 -0.028 0.000 2.153 16 E HA -0.213 4.138 4.350 0.001 0.000 0.194 16 E C 1.448 178.030 176.600 -0.030 0.000 0.988 16 E CA 0.989 57.374 56.400 -0.024 0.000 0.811 16 E CB -0.221 29.468 29.700 -0.017 0.000 0.746 16 E HN 0.550 nan 8.360 nan 0.000 0.466 17 M N 0.767 120.347 119.600 -0.034 0.000 2.175 17 M HA -0.096 4.384 4.480 0.001 0.000 0.264 17 M C 1.902 178.160 176.300 -0.069 0.000 1.063 17 M CA 1.592 56.864 55.300 -0.048 0.000 1.119 17 M CB -0.256 32.323 32.600 -0.035 0.000 1.377 17 M HN 0.049 nan 8.290 nan 0.000 0.415 18 E N -0.588 119.577 120.200 -0.058 0.000 2.427 18 E HA -0.069 4.281 4.350 0.001 0.000 0.196 18 E C 1.613 178.201 176.600 -0.022 0.000 1.028 18 E CA 0.918 57.284 56.400 -0.057 0.000 0.864 18 E CB 0.050 29.701 29.700 -0.081 0.000 0.813 18 E HN 0.474 nan 8.360 nan 0.000 0.514 19 T N -0.133 114.406 114.554 -0.026 0.000 2.925 19 T HA -0.026 4.324 4.350 0.001 0.000 0.245 19 T C 2.073 176.760 174.700 -0.022 0.000 1.025 19 T CA 0.384 62.476 62.100 -0.013 0.000 1.149 19 T CB -0.006 68.852 68.868 -0.017 0.000 0.866 19 T HN -0.042 nan 8.240 nan 0.000 0.437 20 V N 1.629 121.520 119.914 -0.037 0.000 2.427 20 V HA -0.063 4.058 4.120 0.001 0.000 0.248 20 V C 2.372 178.422 176.094 -0.074 0.000 1.051 20 V CA 1.284 63.558 62.300 -0.042 0.000 1.048 20 V CB -0.638 31.166 31.823 -0.033 0.000 0.666 20 V HN 0.424 nan 8.190 nan 0.000 0.456 21 I N 0.147 120.637 120.570 -0.134 0.000 2.142 21 I HA -0.164 4.007 4.170 0.001 0.000 0.240 21 I C -0.142 175.878 176.117 -0.161 0.000 1.078 21 I CA 1.834 62.977 61.300 -0.260 0.000 1.343 21 I CB -1.427 36.253 38.000 -0.534 0.000 1.046 21 I HN 0.353 nan 8.210 nan 0.000 0.405 22 P HA -0.109 nan 4.420 nan 0.000 0.217 22 P C 1.968 179.244 177.300 -0.040 0.000 1.150 22 P CA 1.123 64.201 63.100 -0.036 0.000 0.832 22 P CB 0.035 31.768 31.700 0.054 0.000 0.787 23 V N 0.598 120.495 119.914 -0.028 0.000 2.287 23 V HA -0.256 3.865 4.120 0.001 0.000 0.248 23 V C 2.299 178.382 176.094 -0.017 0.000 1.053 23 V CA 2.323 64.611 62.300 -0.021 0.000 1.027 23 V CB -1.146 30.667 31.823 -0.016 0.000 0.646 23 V HN 0.197 nan 8.190 nan 0.000 0.447 24 D N 0.120 120.509 120.400 -0.019 0.000 2.084 24 D HA -0.127 4.514 4.640 0.001 0.000 0.196 24 D C 2.124 178.430 176.300 0.010 0.000 0.985 24 D CA 1.583 55.583 54.000 -0.001 0.000 0.826 24 D CB -0.054 40.748 40.800 0.003 0.000 0.978 24 D HN 0.257 nan 8.370 nan 0.000 0.456 25 V N 0.822 120.737 119.914 0.003 0.000 2.343 25 V HA -0.233 3.887 4.120 0.001 0.000 0.247 25 V C 2.690 178.787 176.094 0.004 0.000 1.051 25 V CA 1.024 63.339 62.300 0.025 0.000 1.036 25 V CB -0.413 31.430 31.823 0.033 0.000 0.654 25 V HN 0.183 nan 8.190 nan 0.000 0.451 26 L N -0.415 120.798 121.223 -0.018 0.000 2.083 26 L HA -0.098 4.242 4.340 0.001 0.000 0.209 26 L C 2.537 179.404 176.870 -0.005 0.000 1.083 26 L CA 1.786 56.613 54.840 -0.022 0.000 0.752 26 L CB -0.860 41.177 42.059 -0.036 0.000 0.899 26 L HN 0.217 nan 8.230 nan 0.000 0.433 27 R N -0.942 119.558 120.500 0.000 0.000 2.092 27 R HA -0.099 4.241 4.340 0.001 0.000 0.231 27 R C 2.328 178.635 176.300 0.011 0.000 1.119 27 R CA 0.986 57.090 56.100 0.007 0.000 0.970 27 R CB -0.272 30.034 30.300 0.009 0.000 0.864 27 R HN 0.309 nan 8.270 nan 0.000 0.440 28 R N 0.174 120.683 120.500 0.016 0.000 2.120 28 R HA -0.070 4.271 4.340 0.001 0.000 0.234 28 R C 1.886 178.195 176.300 0.015 0.000 1.123 28 R CA 1.325 57.438 56.100 0.021 0.000 0.975 28 R CB -0.159 30.162 30.300 0.034 0.000 0.866 28 R HN 0.164 nan 8.270 nan 0.000 0.446 29 A N -0.005 122.821 122.820 0.010 0.000 2.238 29 A HA 0.218 4.539 4.320 0.001 0.000 0.208 29 A C 1.335 178.922 177.584 0.004 0.000 1.177 29 A CA 0.659 52.699 52.037 0.005 0.000 0.804 29 A CB -0.163 18.836 19.000 -0.002 0.000 0.823 29 A HN 0.438 nan 8.150 nan 0.000 0.482 30 G N -0.753 108.051 108.800 0.006 0.000 2.143 30 G HA2 -0.240 3.721 3.960 0.001 0.000 0.248 30 G HA3 -0.240 3.721 3.960 0.001 0.000 0.248 30 G C 0.092 174.996 174.900 0.006 0.000 0.991 30 G CA 0.360 45.463 45.100 0.006 0.000 0.689 30 G HN 0.493 nan 8.290 nan 0.000 0.522 31 I N 0.275 120.848 120.570 0.006 0.000 2.474 31 I HA 0.297 4.467 4.170 0.001 0.000 0.287 31 I C 0.727 176.854 176.117 0.018 0.000 1.048 31 I CA -0.673 60.633 61.300 0.010 0.000 1.383 31 I CB 1.271 39.273 38.000 0.003 0.000 1.412 31 I HN 0.039 nan 8.210 nan 0.000 0.531 32 K N 6.198 126.615 120.400 0.028 0.000 2.292 32 K HA 0.314 4.634 4.320 0.001 0.000 0.290 32 K C -1.168 175.468 176.600 0.060 0.000 1.083 32 K CA -0.185 56.125 56.287 0.039 0.000 0.918 32 K CB 0.424 32.947 32.500 0.038 0.000 1.089 32 K HN 0.379 nan 8.250 nan 0.000 0.473 33 V N 4.458 124.397 119.914 0.041 0.000 2.427 33 V HA 0.316 4.436 4.120 0.001 0.000 0.286 33 V C -0.219 175.895 176.094 0.034 0.000 1.034 33 V CA -0.738 61.581 62.300 0.032 0.000 0.893 33 V CB 1.734 33.561 31.823 0.006 0.000 0.982 33 V HN 0.810 nan 8.190 nan 0.000 0.452 34 T N 4.395 118.964 114.554 0.026 0.000 2.756 34 T HA 0.375 4.725 4.350 0.001 0.000 0.290 34 T C -0.158 174.516 174.700 -0.043 0.000 0.985 34 T CA -0.303 61.803 62.100 0.010 0.000 0.955 34 T CB 1.226 70.125 68.868 0.053 0.000 0.930 34 T HN 0.350 nan 8.240 nan 0.000 0.451 35 V N 3.621 123.520 119.914 -0.025 0.000 2.387 35 V HA 0.533 4.653 4.120 0.001 0.000 0.260 35 V C 0.522 176.596 176.094 -0.032 0.000 1.054 35 V CA -0.637 61.643 62.300 -0.032 0.000 0.967 35 V CB 0.147 31.959 31.823 -0.018 0.000 1.036 35 V HN 1.021 nan 8.190 nan 0.000 0.481 36 A N 4.362 127.151 122.820 -0.051 0.000 2.271 36 A HA 0.744 5.064 4.320 0.001 0.000 0.317 36 A C 0.579 178.144 177.584 -0.033 0.000 1.245 36 A CA -0.221 51.791 52.037 -0.043 0.000 0.857 36 A CB 0.959 19.917 19.000 -0.070 0.000 1.175 36 A HN 0.920 nan 8.150 nan 0.000 0.512 37 G N 1.411 110.200 108.800 -0.019 0.000 2.358 37 G HA2 0.392 4.353 3.960 0.001 0.000 0.273 37 G HA3 0.392 4.353 3.960 0.001 0.000 0.273 37 G C 0.726 175.618 174.900 -0.013 0.000 1.215 37 G CA -0.282 44.810 45.100 -0.014 0.000 0.910 37 G HN 0.881 nan 8.290 nan 0.000 0.467 38 L N 3.579 124.795 121.223 -0.012 0.000 2.013 38 L HA -0.097 4.243 4.340 0.001 0.000 0.212 38 L C 2.733 179.600 176.870 -0.005 0.000 1.073 38 L CA 2.831 57.665 54.840 -0.009 0.000 0.753 38 L CB -0.247 41.810 42.059 -0.003 0.000 0.890 38 L HN 0.533 nan 8.230 nan 0.000 0.432 39 A N -1.792 121.026 122.820 -0.003 0.000 2.169 39 A HA 0.513 4.833 4.320 0.001 0.000 0.212 39 A C 1.207 178.791 177.584 -0.001 0.000 1.153 39 A CA 0.829 52.865 52.037 -0.001 0.000 0.756 39 A CB -0.600 18.399 19.000 -0.001 0.000 0.813 39 A HN 0.695 nan 8.150 nan 0.000 0.471 40 G N -1.194 107.605 108.800 -0.002 0.000 2.302 40 G HA2 0.060 4.021 3.960 0.001 0.000 0.264 40 G HA3 0.060 4.021 3.960 0.001 0.000 0.264 40 G C 0.032 174.931 174.900 -0.001 0.000 1.335 40 G CA -0.089 45.010 45.100 -0.001 0.000 0.982 40 G HN 0.018 nan 8.290 nan 0.000 0.473 41 K N 0.203 120.603 120.400 0.000 0.000 2.400 41 K HA 0.154 4.475 4.320 0.001 0.000 0.194 41 K C -0.040 176.560 176.600 -0.000 0.000 1.033 41 K CA 0.294 56.581 56.287 0.001 0.000 1.021 41 K CB 0.084 32.585 32.500 0.002 0.000 0.808 41 K HN 0.367 nan 8.250 nan 0.000 0.505 42 D N 1.606 122.005 120.400 -0.001 0.000 2.358 42 D HA 0.136 4.777 4.640 0.001 0.000 0.244 42 D C -2.379 173.920 176.300 -0.002 0.000 1.163 42 D CA -1.880 52.119 54.000 -0.001 0.000 0.945 42 D CB 0.407 41.206 40.800 -0.001 0.000 1.152 42 D HN -0.166 nan 8.370 nan 0.000 0.451 43 P HA 0.024 nan 4.420 nan 0.000 0.267 43 P C -0.669 176.628 177.300 -0.004 0.000 1.200 43 P CA -0.078 63.020 63.100 -0.003 0.000 0.772 43 P CB 0.570 32.269 31.700 -0.002 0.000 0.855 44 V N 3.257 123.168 119.914 -0.005 0.000 2.417 44 V HA 0.248 4.368 4.120 0.001 0.000 0.291 44 V C 0.230 176.320 176.094 -0.007 0.000 1.024 44 V CA -0.484 61.812 62.300 -0.006 0.000 0.861 44 V CB 1.302 33.121 31.823 -0.008 0.000 0.985 44 V HN 0.475 nan 8.190 nan 0.000 0.436 45 Q N 3.370 123.166 119.800 -0.007 0.000 2.337 45 Q HA 0.283 4.623 4.340 0.001 0.000 0.255 45 Q C -0.440 175.554 176.000 -0.010 0.000 0.997 45 Q CA -0.389 55.410 55.803 -0.008 0.000 0.925 45 Q CB 0.743 29.477 28.738 -0.007 0.000 1.212 45 Q HN 0.891 nan 8.270 nan 0.000 0.436 46 C N 1.502 120.795 119.300 -0.011 0.000 2.480 46 C HA 0.111 4.572 4.460 0.001 0.000 0.344 46 C C 2.282 177.262 174.990 -0.016 0.000 1.380 46 C CA 0.062 59.071 59.018 -0.015 0.000 2.386 46 C CB 0.858 28.589 27.740 -0.015 0.000 2.210 46 C HN 1.073 nan 8.230 nan 0.000 0.640 47 S N 0.782 116.469 115.700 -0.021 0.000 2.383 47 S HA -0.171 4.300 4.470 0.001 0.000 0.229 47 S C 1.236 175.824 174.600 -0.020 0.000 1.030 47 S CA 1.424 59.610 58.200 -0.024 0.000 1.002 47 S CB -0.279 62.901 63.200 -0.033 0.000 0.829 47 S HN 0.735 nan 8.310 nan 0.000 0.467 48 R N 0.919 121.409 120.500 -0.017 0.000 2.609 48 R HA 0.324 4.665 4.340 0.001 0.000 0.326 48 R C -0.397 175.898 176.300 -0.009 0.000 1.090 48 R CA 0.306 56.398 56.100 -0.013 0.000 1.072 48 R CB -0.402 29.891 30.300 -0.012 0.000 1.330 48 R HN 0.252 nan 8.270 nan 0.000 0.572 49 D N -1.766 118.628 120.400 -0.010 0.000 3.028 49 D HA -0.154 4.486 4.640 0.001 0.000 0.207 49 D C -0.568 175.729 176.300 -0.006 0.000 1.100 49 D CA 0.791 54.787 54.000 -0.007 0.000 0.995 49 D CB -1.263 39.533 40.800 -0.006 0.000 1.108 49 D HN 0.046 nan 8.370 nan 0.000 0.421 50 V N 0.928 120.838 119.914 -0.006 0.000 2.585 50 V HA 0.139 4.259 4.120 0.001 0.000 0.296 50 V C 0.981 177.071 176.094 -0.006 0.000 1.035 50 V CA -0.069 62.228 62.300 -0.005 0.000 1.084 50 V CB 1.630 33.450 31.823 -0.005 0.000 0.953 50 V HN -0.035 nan 8.190 nan 0.000 0.483 51 V N 7.210 127.122 119.914 -0.004 0.000 2.347 51 V HA 0.467 4.587 4.120 0.001 0.000 0.280 51 V C -0.053 176.039 176.094 -0.004 0.000 1.021 51 V CA -0.299 61.998 62.300 -0.004 0.000 0.847 51 V CB 1.371 33.192 31.823 -0.003 0.000 0.990 51 V HN 0.632 nan 8.190 nan 0.000 0.444 52 I N 4.194 124.761 120.570 -0.005 0.000 2.404 52 I HA 0.360 4.530 4.170 0.001 0.000 0.293 52 I C -0.073 176.042 176.117 -0.004 0.000 0.992 52 I CA -0.337 60.961 61.300 -0.005 0.000 1.149 52 I CB 1.749 39.744 38.000 -0.007 0.000 1.315 52 I HN 0.582 nan 8.210 nan 0.000 0.446 53 C N 9.279 128.577 119.300 -0.003 0.000 2.303 53 C HA 0.459 4.919 4.460 0.001 0.000 0.341 53 C C -1.707 173.282 174.990 -0.003 0.000 1.244 53 C CA -1.516 57.501 59.018 -0.002 0.000 1.765 53 C CB -0.261 27.479 27.740 -0.000 0.000 2.379 53 C HN 0.524 nan 8.230 nan 0.000 0.530 54 P HA 0.198 nan 4.420 nan 0.000 0.272 54 P C 0.213 177.512 177.300 -0.001 0.000 1.230 54 P CA 0.190 63.287 63.100 -0.005 0.000 0.788 54 P CB 0.808 32.504 31.700 -0.008 0.000 0.949 55 D N -0.214 120.186 120.400 -0.000 0.000 2.183 55 D HA 0.097 4.738 4.640 0.001 0.000 0.203 55 D C 0.772 177.077 176.300 0.009 0.000 0.969 55 D CA 1.287 55.291 54.000 0.006 0.000 0.842 55 D CB 0.178 40.984 40.800 0.010 0.000 0.957 55 D HN 0.527 nan 8.370 nan 0.000 0.484 56 A N -0.187 122.636 122.820 0.006 0.000 2.610 56 A HA 0.494 4.815 4.320 0.001 0.000 0.291 56 A C -0.460 177.125 177.584 0.003 0.000 1.086 56 A CA -0.554 51.488 52.037 0.009 0.000 0.677 56 A CB 0.999 20.012 19.000 0.021 0.000 1.278 56 A HN 0.016 nan 8.150 nan 0.000 0.414 57 S N 0.002 115.705 115.700 0.005 0.000 2.585 57 S HA 0.333 4.803 4.470 0.001 0.000 0.273 57 S C 1.009 175.609 174.600 -0.001 0.000 1.339 57 S CA 0.075 58.276 58.200 0.001 0.000 1.028 57 S CB 0.699 63.901 63.200 0.003 0.000 0.906 57 S HN 1.609 nan 8.310 nan 0.000 0.528 58 L N 1.328 122.546 121.223 -0.009 0.000 2.083 58 L HA -0.047 4.294 4.340 0.001 0.000 0.209 58 L C 2.552 179.422 176.870 0.001 0.000 1.083 58 L CA 2.146 56.978 54.840 -0.014 0.000 0.752 58 L CB -1.074 40.971 42.059 -0.022 0.000 0.899 58 L HN 1.029 nan 8.230 nan 0.000 0.433 59 E N -0.781 119.421 120.200 0.003 0.000 2.070 59 E HA -0.272 4.079 4.350 0.001 0.000 0.197 59 E C 1.554 178.164 176.600 0.016 0.000 1.004 59 E CA 1.800 58.204 56.400 0.007 0.000 0.805 59 E CB 0.001 29.704 29.700 0.004 0.000 0.744 59 E HN 0.572 nan 8.360 nan 0.000 0.451 60 D N -0.285 120.126 120.400 0.019 0.000 2.120 60 D HA -0.049 4.592 4.640 0.001 0.000 0.202 60 D C 1.823 178.152 176.300 0.049 0.000 0.972 60 D CA 1.257 55.273 54.000 0.027 0.000 0.837 60 D CB -0.372 40.442 40.800 0.023 0.000 0.989 60 D HN 0.278 nan 8.370 nan 0.000 0.469 61 A N 1.737 124.591 122.820 0.056 0.000 1.972 61 A HA -0.208 4.112 4.320 0.001 0.000 0.219 61 A C 2.001 179.690 177.584 0.175 0.000 1.169 61 A CA 1.860 53.963 52.037 0.110 0.000 0.635 61 A CB -0.588 18.445 19.000 0.054 0.000 0.810 61 A HN 0.367 nan 8.150 nan 0.000 0.446 62 K N -0.073 120.389 120.400 0.103 0.000 2.283 62 K HA -0.075 4.245 4.320 0.001 0.000 0.202 62 K C 1.281 177.945 176.600 0.106 0.000 1.048 62 K CA 1.537 57.893 56.287 0.116 0.000 0.948 62 K CB -0.170 32.358 32.500 0.047 0.000 0.742 62 K HN 0.378 nan 8.250 nan 0.000 0.458 63 K N 0.530 120.974 120.400 0.073 0.000 2.426 63 K HA 0.053 4.373 4.320 0.001 0.000 0.193 63 K C 0.571 177.185 176.600 0.024 0.000 1.028 63 K CA 0.315 56.625 56.287 0.039 0.000 1.047 63 K CB 0.457 32.972 32.500 0.024 0.000 0.821 63 K HN 0.153 nan 8.250 nan 0.000 0.513 64 E N 0.692 120.920 120.200 0.047 0.000 2.499 64 E HA 0.086 4.437 4.350 0.001 0.000 0.199 64 E C 0.685 177.158 176.600 -0.212 0.000 1.016 64 E CA -0.071 56.313 56.400 -0.028 0.000 0.933 64 E CB 0.628 30.344 29.700 0.026 0.000 1.050 64 E HN 0.262 nan 8.360 nan 0.000 0.462 65 G N 2.786 111.491 108.800 -0.159 0.000 2.611 65 G HA2 0.300 4.260 3.960 0.001 0.000 0.273 65 G HA3 0.300 4.260 3.960 0.001 0.000 0.273 65 G C -1.911 172.833 174.900 -0.261 0.000 1.305 65 G CA -0.625 44.266 45.100 -0.349 0.000 1.010 65 G HN 0.018 nan 8.290 nan 0.000 0.509 66 P HA 0.392 nan 4.420 nan 0.000 0.278 66 P C -1.585 175.510 177.300 -0.342 0.000 1.266 66 P CA -0.445 62.553 63.100 -0.170 0.000 0.807 66 P CB 0.900 32.565 31.700 -0.058 0.000 1.094 67 Y N -0.988 119.306 120.300 -0.009 0.000 2.468 67 Y HA 0.196 4.746 4.550 0.001 0.000 0.342 67 Y C 1.651 177.545 175.900 -0.010 0.000 1.021 67 Y CA -0.284 57.810 58.100 -0.009 0.000 1.079 67 Y CB 1.334 39.788 38.460 -0.009 0.000 1.226 67 Y HN 0.308 nan 8.280 nan 0.000 0.460 68 D N 0.717 121.197 120.400 0.133 0.000 2.269 68 D HA -0.037 4.604 4.640 0.001 0.000 0.208 68 D C -0.301 176.037 176.300 0.064 0.000 0.963 68 D CA 1.252 55.293 54.000 0.069 0.000 0.864 68 D CB 0.756 41.579 40.800 0.039 0.000 0.936 68 D HN 0.181 nan 8.370 nan 0.000 0.505 69 V N 0.633 120.597 119.914 0.083 0.000 2.932 69 V HA 0.275 4.395 4.120 0.001 0.000 0.307 69 V C -1.436 174.672 176.094 0.024 0.000 1.147 69 V CA -0.702 61.620 62.300 0.037 0.000 0.951 69 V CB 2.611 34.428 31.823 -0.010 0.000 1.031 69 V HN -0.267 nan 8.190 nan 0.000 0.426 70 V N 6.546 126.464 119.914 0.007 0.000 2.384 70 V HA 0.564 4.685 4.120 0.001 0.000 0.287 70 V C -0.325 175.767 176.094 -0.003 0.000 1.020 70 V CA -0.499 61.781 62.300 -0.033 0.000 0.850 70 V CB 1.736 33.547 31.823 -0.021 0.000 0.987 70 V HN 0.664 nan 8.190 nan 0.000 0.436 71 V N 6.648 126.554 119.914 -0.013 0.000 2.417 71 V HA 0.478 4.598 4.120 0.001 0.000 0.291 71 V C -0.241 175.890 176.094 0.061 0.000 1.024 71 V CA -0.506 61.826 62.300 0.054 0.000 0.861 71 V CB 1.688 33.535 31.823 0.040 0.000 0.985 71 V HN 0.643 nan 8.190 nan 0.000 0.436 72 L N 7.348 128.632 121.223 0.103 0.000 2.295 72 L HA 0.460 4.800 4.340 0.001 0.000 0.281 72 L C -2.446 174.448 176.870 0.039 0.000 1.018 72 L CA -1.677 53.197 54.840 0.056 0.000 0.841 72 L CB 1.634 43.721 42.059 0.048 0.000 1.218 72 L HN 0.407 nan 8.230 nan 0.000 0.424 73 P HA 0.121 nan 4.420 nan 0.000 0.271 73 P C 0.217 177.484 177.300 -0.054 0.000 1.244 73 P CA -0.153 62.933 63.100 -0.023 0.000 0.793 73 P CB 0.842 32.535 31.700 -0.013 0.000 0.984 74 G N -0.969 107.780 108.800 -0.085 0.000 2.882 74 G HA2 0.560 4.520 3.960 0.001 0.000 0.164 74 G HA3 0.560 4.520 3.960 0.001 0.000 0.164 74 G C -0.125 174.737 174.900 -0.063 0.000 1.429 74 G CA -0.490 44.564 45.100 -0.078 0.000 1.059 74 G HN 0.831 nan 8.290 nan 0.000 0.581 75 G N -0.911 107.845 108.800 -0.073 0.000 3.322 75 G HA2 -0.129 3.832 3.960 0.001 0.000 0.686 75 G HA3 -0.129 3.832 3.960 0.001 0.000 0.686 75 G C 0.412 175.274 174.900 -0.062 0.000 1.015 75 G CA 0.552 45.611 45.100 -0.068 0.000 0.826 75 G HN 0.862 nan 8.290 nan 0.000 0.538 76 N N 0.896 119.553 118.700 -0.072 0.000 2.061 76 N HA -0.108 4.632 4.740 0.001 0.000 0.193 76 N C 2.429 177.915 175.510 -0.040 0.000 1.030 76 N CA 2.339 55.353 53.050 -0.060 0.000 0.856 76 N CB -0.190 38.257 38.487 -0.066 0.000 1.023 76 N HN 0.649 nan 8.380 nan 0.000 0.424 77 L N -0.974 120.228 121.223 -0.036 0.000 2.179 77 L HA 0.114 4.454 4.340 0.001 0.000 0.208 77 L C 2.467 179.325 176.870 -0.019 0.000 1.096 77 L CA 0.954 55.779 54.840 -0.025 0.000 0.779 77 L CB -0.898 41.148 42.059 -0.022 0.000 0.922 77 L HN 0.251 nan 8.230 nan 0.000 0.443 78 G N 0.204 108.991 108.800 -0.023 0.000 2.421 78 G HA2 -0.259 3.702 3.960 0.001 0.000 0.216 78 G HA3 -0.259 3.702 3.960 0.001 0.000 0.216 78 G C 1.785 176.678 174.900 -0.011 0.000 1.171 78 G CA 0.870 45.960 45.100 -0.017 0.000 0.775 78 G HN 0.442 nan 8.290 nan 0.000 0.543 79 A N 0.175 122.983 122.820 -0.019 0.000 1.969 79 A HA -0.028 4.293 4.320 0.001 0.000 0.218 79 A C 2.325 179.903 177.584 -0.010 0.000 1.169 79 A CA 1.832 53.861 52.037 -0.014 0.000 0.635 79 A CB -0.364 18.622 19.000 -0.025 0.000 0.810 79 A HN 0.464 nan 8.150 nan 0.000 0.445 80 Q N -0.258 119.534 119.800 -0.014 0.000 2.084 80 Q HA -0.162 4.178 4.340 0.001 0.000 0.202 80 Q C 1.788 177.789 176.000 0.001 0.000 0.978 80 Q CA 1.414 57.210 55.803 -0.012 0.000 0.844 80 Q CB -0.218 28.512 28.738 -0.013 0.000 0.898 80 Q HN 0.625 nan 8.270 nan 0.000 0.426 81 N N 0.631 119.335 118.700 0.005 0.000 2.120 81 N HA -0.121 4.620 4.740 0.001 0.000 0.188 81 N C 1.870 177.404 175.510 0.039 0.000 1.024 81 N CA 1.003 54.063 53.050 0.017 0.000 0.852 81 N CB -0.192 38.300 38.487 0.009 0.000 1.003 81 N HN 0.232 nan 8.380 nan 0.000 0.424 82 L N 0.579 121.828 121.223 0.043 0.000 2.083 82 L HA -0.101 4.240 4.340 0.001 0.000 0.209 82 L C 2.210 179.185 176.870 0.174 0.000 1.083 82 L CA 0.848 55.741 54.840 0.088 0.000 0.752 82 L CB -0.393 41.708 42.059 0.069 0.000 0.899 82 L HN 0.063 nan 8.230 nan 0.000 0.433 83 S N -0.495 115.238 115.700 0.055 0.000 2.423 83 S HA -0.151 4.319 4.470 0.001 0.000 0.231 83 S C 1.648 176.230 174.600 -0.029 0.000 1.014 83 S CA 1.086 59.230 58.200 -0.095 0.000 0.965 83 S CB -0.151 62.982 63.200 -0.111 0.000 0.785 83 S HN 0.474 nan 8.310 nan 0.000 0.495 84 E N 0.842 121.077 120.200 0.059 0.000 2.489 84 E HA 0.112 4.463 4.350 0.001 0.000 0.193 84 E C 0.311 176.983 176.600 0.120 0.000 1.057 84 E CA -0.149 56.294 56.400 0.072 0.000 0.866 84 E CB 0.305 30.027 29.700 0.037 0.000 0.916 84 E HN 0.176 nan 8.360 nan 0.000 0.500 85 S N 0.173 115.974 115.700 0.168 0.000 2.452 85 S HA 0.367 4.837 4.470 0.001 0.000 0.284 85 S C 0.958 175.586 174.600 0.047 0.000 1.171 85 S CA -0.222 58.034 58.200 0.093 0.000 1.064 85 S CB 1.305 64.540 63.200 0.057 0.000 0.967 85 S HN 0.220 nan 8.310 nan 0.000 0.484 86 A N 5.307 128.137 122.820 0.016 0.000 1.969 86 A HA 0.143 4.463 4.320 0.001 0.000 0.218 86 A C 2.311 179.844 177.584 -0.085 0.000 1.169 86 A CA 1.641 53.660 52.037 -0.030 0.000 0.635 86 A CB -1.146 17.850 19.000 -0.007 0.000 0.810 86 A HN 1.172 nan 8.150 nan 0.000 0.445 87 A N -0.485 122.299 122.820 -0.061 0.000 1.902 87 A HA -0.001 4.320 4.320 0.001 0.000 0.217 87 A C 2.205 179.724 177.584 -0.109 0.000 1.181 87 A CA 1.755 53.753 52.037 -0.065 0.000 0.623 87 A CB -0.893 18.086 19.000 -0.035 0.000 0.818 87 A HN 0.378 nan 8.150 nan 0.000 0.443 88 V N 0.310 120.142 119.914 -0.137 0.000 2.343 88 V HA -0.272 3.848 4.120 0.001 0.000 0.247 88 V C 2.515 178.372 176.094 -0.395 0.000 1.051 88 V CA 2.336 64.524 62.300 -0.186 0.000 1.036 88 V CB -0.675 31.101 31.823 -0.079 0.000 0.654 88 V HN 0.668 nan 8.190 nan 0.000 0.451 89 K N 0.147 120.129 120.400 -0.697 0.000 2.044 89 K HA -0.265 4.056 4.320 0.001 0.000 0.210 89 K C 2.155 178.590 176.600 -0.275 0.000 1.049 89 K CA 2.189 58.046 56.287 -0.716 0.000 0.927 89 K CB -0.155 32.054 32.500 -0.486 0.000 0.713 89 K HN 0.582 nan 8.250 nan 0.000 0.443 90 E N 0.322 120.415 120.200 -0.179 0.000 2.077 90 E HA -0.179 4.171 4.350 0.001 0.000 0.193 90 E C 2.124 178.682 176.600 -0.070 0.000 0.989 90 E CA 1.392 57.735 56.400 -0.094 0.000 0.800 90 E CB -0.108 29.554 29.700 -0.063 0.000 0.746 90 E HN 0.353 nan 8.360 nan 0.000 0.452 91 I N 1.002 121.528 120.570 -0.073 0.000 2.179 91 I HA -0.294 3.877 4.170 0.001 0.000 0.242 91 I C 2.331 178.431 176.117 -0.029 0.000 1.088 91 I CA 1.073 62.351 61.300 -0.035 0.000 1.357 91 I CB -0.191 37.786 38.000 -0.038 0.000 1.051 91 I HN 0.113 nan 8.210 nan 0.000 0.409 92 L N 0.248 121.437 121.223 -0.057 0.000 2.093 92 L HA -0.196 4.144 4.340 0.001 0.000 0.208 92 L C 2.548 179.408 176.870 -0.017 0.000 1.085 92 L CA 1.405 56.231 54.840 -0.023 0.000 0.755 92 L CB -0.544 41.510 42.059 -0.009 0.000 0.904 92 L HN 0.178 nan 8.230 nan 0.000 0.435 93 K N -0.040 120.336 120.400 -0.040 0.000 2.057 93 K HA -0.231 4.090 4.320 0.001 0.000 0.207 93 K C 2.044 178.633 176.600 -0.019 0.000 1.049 93 K CA 1.465 57.732 56.287 -0.034 0.000 0.931 93 K CB -0.095 32.376 32.500 -0.047 0.000 0.714 93 K HN 0.290 nan 8.250 nan 0.000 0.440 94 E N 1.027 121.218 120.200 -0.015 0.000 2.077 94 E HA -0.288 4.062 4.350 0.001 0.000 0.193 94 E C 2.178 178.784 176.600 0.010 0.000 0.989 94 E CA 1.340 57.739 56.400 -0.002 0.000 0.800 94 E CB 0.112 29.815 29.700 0.005 0.000 0.746 94 E HN 0.128 nan 8.360 nan 0.000 0.452 95 Q N 1.058 120.869 119.800 0.018 0.000 2.084 95 Q HA -0.217 4.124 4.340 0.001 0.000 0.202 95 Q C 1.885 177.898 176.000 0.022 0.000 0.978 95 Q CA 2.145 57.966 55.803 0.030 0.000 0.844 95 Q CB -0.157 28.604 28.738 0.038 0.000 0.898 95 Q HN 0.383 nan 8.270 nan 0.000 0.426 96 E N -0.710 119.499 120.200 0.016 0.000 2.077 96 E HA -0.214 4.137 4.350 0.001 0.000 0.193 96 E C 1.429 178.034 176.600 0.008 0.000 0.989 96 E CA 1.223 57.632 56.400 0.014 0.000 0.800 96 E CB -0.076 29.628 29.700 0.007 0.000 0.746 96 E HN 0.405 nan 8.360 nan 0.000 0.452 97 N N 0.562 119.262 118.700 0.001 0.000 2.289 97 N HA -0.122 4.618 4.740 0.001 0.000 0.184 97 N C 1.354 176.865 175.510 0.003 0.000 1.016 97 N CA 0.893 53.942 53.050 -0.002 0.000 0.872 97 N CB -0.149 38.334 38.487 -0.007 0.000 0.973 97 N HN 0.189 nan 8.380 nan 0.000 0.433 98 R N 0.539 121.043 120.500 0.007 0.000 2.310 98 R HA 0.130 4.470 4.340 0.001 0.000 0.202 98 R C -0.037 176.269 176.300 0.011 0.000 0.933 98 R CA -0.033 56.072 56.100 0.008 0.000 1.054 98 R CB 0.300 30.606 30.300 0.010 0.000 0.985 98 R HN -0.137 nan 8.270 nan 0.000 0.489 99 K N -0.403 120.005 120.400 0.014 0.000 3.129 99 K HA -0.122 4.198 4.320 0.001 0.000 0.273 99 K C -0.087 176.525 176.600 0.019 0.000 1.123 99 K CA 1.048 57.345 56.287 0.017 0.000 0.800 99 K CB -2.169 30.339 32.500 0.013 0.000 1.238 99 K HN 0.479 nan 8.250 nan 0.000 0.492 100 G N 0.367 109.181 108.800 0.024 0.000 2.425 100 G HA2 0.488 4.449 3.960 0.001 0.000 0.302 100 G HA3 0.488 4.449 3.960 0.001 0.000 0.302 100 G C -0.243 174.676 174.900 0.031 0.000 1.159 100 G CA -0.812 44.305 45.100 0.028 0.000 0.865 100 G HN 0.154 nan 8.290 nan 0.000 0.515 101 L N 1.058 122.298 121.223 0.027 0.000 2.453 101 L HA 0.418 4.758 4.340 0.001 0.000 0.272 101 L C -0.116 176.772 176.870 0.031 0.000 1.182 101 L CA 0.265 55.119 54.840 0.024 0.000 0.858 101 L CB 0.313 42.376 42.059 0.008 0.000 1.120 101 L HN 0.335 nan 8.230 nan 0.000 0.474 102 I N 5.033 125.627 120.570 0.041 0.000 2.466 102 I HA 0.607 4.777 4.170 0.001 0.000 0.289 102 I C -0.457 175.703 176.117 0.073 0.000 1.026 102 I CA -0.572 60.760 61.300 0.053 0.000 1.078 102 I CB 1.747 39.785 38.000 0.063 0.000 1.249 102 I HN 0.749 nan 8.210 nan 0.000 0.429 103 A N 5.203 128.081 122.820 0.096 0.000 2.343 103 A HA 0.954 5.275 4.320 0.001 0.000 0.308 103 A C -0.886 176.899 177.584 0.334 0.000 1.092 103 A CA -0.470 51.688 52.037 0.202 0.000 0.751 103 A CB 1.530 20.549 19.000 0.032 0.000 1.203 103 A HN 0.807 nan 8.150 nan 0.000 0.452 104 A N 2.101 125.116 122.820 0.325 0.000 2.486 104 A HA 0.792 5.112 4.320 0.001 0.000 0.300 104 A C -1.111 176.342 177.584 -0.219 0.000 1.048 104 A CA -0.330 51.759 52.037 0.087 0.000 0.696 104 A CB 1.040 20.059 19.000 0.032 0.000 1.278 104 A HN 1.472 nan 8.150 nan 0.000 0.405 105 I N 1.635 121.956 120.570 -0.416 0.000 2.608 105 I HA 0.564 4.734 4.170 0.001 0.000 0.295 105 I C 0.607 176.559 176.117 -0.276 0.000 1.049 105 I CA 0.166 61.106 61.300 -0.599 0.000 1.063 105 I CB 1.528 38.850 38.000 -1.129 0.000 1.248 105 I HN 1.556 nan 8.210 nan 0.000 0.424 106 C N 4.254 123.445 119.300 -0.182 0.000 1.224 106 C HA -0.307 4.154 4.460 0.001 0.000 0.070 106 C C 2.152 177.135 174.990 -0.012 0.000 0.528 106 C CA 1.053 60.045 59.018 -0.043 0.000 0.666 106 C CB -1.716 25.987 27.740 -0.061 0.000 3.213 106 C HN 1.104 nan 8.230 nan 0.000 1.095 107 A N 1.142 123.939 122.820 -0.038 0.000 2.169 107 A HA 0.388 4.709 4.320 0.001 0.000 0.212 107 A C 2.295 179.855 177.584 -0.040 0.000 1.153 107 A CA 2.087 54.105 52.037 -0.032 0.000 0.756 107 A CB -1.122 17.851 19.000 -0.046 0.000 0.813 107 A HN 2.179 nan 8.150 nan 0.000 0.471 108 G N 1.301 110.065 108.800 -0.059 0.000 2.513 108 G HA2 -0.251 3.710 3.960 0.001 0.000 0.219 108 G HA3 -0.251 3.710 3.960 0.001 0.000 0.219 108 G C -0.303 174.577 174.900 -0.034 0.000 1.160 108 G CA 1.437 46.508 45.100 -0.048 0.000 0.767 108 G HN 0.510 nan 8.290 nan 0.000 0.571 109 P HA -0.065 nan 4.420 nan 0.000 0.221 109 P C 2.141 179.403 177.300 -0.063 0.000 1.145 109 P CA 1.868 64.925 63.100 -0.071 0.000 0.795 109 P CB -0.329 31.301 31.700 -0.116 0.000 0.775 110 T N -3.418 111.115 114.554 -0.035 0.000 2.962 110 T HA -0.034 4.316 4.350 0.001 0.000 0.270 110 T C 1.819 176.513 174.700 -0.009 0.000 1.088 110 T CA 1.014 63.107 62.100 -0.012 0.000 1.127 110 T CB -0.933 67.931 68.868 -0.006 0.000 0.883 110 T HN 0.010 nan 8.240 nan 0.000 0.493 111 A N 1.566 124.379 122.820 -0.011 0.000 2.015 111 A HA 0.235 4.556 4.320 0.001 0.000 0.219 111 A C 2.360 179.964 177.584 0.033 0.000 1.163 111 A CA 0.908 52.931 52.037 -0.023 0.000 0.646 111 A CB -0.735 18.299 19.000 0.057 0.000 0.806 111 A HN 0.570 nan 8.150 nan 0.000 0.448 112 L N -1.052 120.222 121.223 0.086 0.000 2.046 112 L HA -0.175 4.166 4.340 0.001 0.000 0.208 112 L C 2.544 179.589 176.870 0.291 0.000 1.077 112 L CA 1.213 56.157 54.840 0.174 0.000 0.747 112 L CB -0.708 41.434 42.059 0.139 0.000 0.896 112 L HN 0.458 nan 8.230 nan 0.000 0.432 113 L N 0.638 122.042 121.223 0.303 0.000 2.012 113 L HA -0.162 4.178 4.340 0.001 0.000 0.210 113 L C 2.698 179.693 176.870 0.210 0.000 1.073 113 L CA 2.071 57.179 54.840 0.445 0.000 0.748 113 L CB -0.794 41.475 42.059 0.350 0.000 0.891 113 L HN 0.149 nan 8.230 nan 0.000 0.431 114 A N -1.455 121.360 122.820 -0.008 0.000 1.948 114 A HA -0.240 4.081 4.320 0.001 0.000 0.220 114 A C 1.833 179.281 177.584 -0.227 0.000 1.177 114 A CA 1.957 53.877 52.037 -0.196 0.000 0.636 114 A CB -0.877 17.863 19.000 -0.433 0.000 0.815 114 A HN 0.732 nan 8.150 nan 0.000 0.449 115 H N -0.874 118.226 119.070 0.049 0.000 2.520 115 H HA 0.233 4.789 4.556 0.001 0.000 0.284 115 H C -0.270 175.002 175.328 -0.094 0.000 1.037 115 H CA 0.398 56.440 56.048 -0.011 0.000 1.168 115 H CB -0.094 29.667 29.762 -0.002 0.000 1.497 115 H HN 0.670 nan 8.280 nan 0.000 0.547 116 E N 0.726 120.886 120.200 -0.067 0.000 2.389 116 E HA -0.155 4.196 4.350 0.001 0.000 0.243 116 E C -0.543 175.693 176.600 -0.606 0.000 1.154 116 E CA 0.109 56.161 56.400 -0.580 0.000 0.723 116 E CB -1.094 28.262 29.700 -0.573 0.000 1.261 116 E HN 0.283 nan 8.360 nan 0.000 0.390 117 I N 0.444 120.918 120.570 -0.159 0.000 2.359 117 I HA 0.258 4.429 4.170 0.001 0.000 0.294 117 I C 1.618 177.840 176.117 0.174 0.000 0.987 117 I CA 0.836 62.130 61.300 -0.012 0.000 1.225 117 I CB 0.807 38.868 38.000 0.101 0.000 1.366 117 I HN 0.366 nan 8.210 nan 0.000 0.466 118 G N 5.416 114.284 108.800 0.113 0.000 2.198 118 G HA2 -0.267 3.693 3.960 0.001 0.000 0.260 118 G HA3 -0.267 3.693 3.960 0.001 0.000 0.260 118 G C 0.183 175.310 174.900 0.379 0.000 1.025 118 G CA -0.423 44.825 45.100 0.248 0.000 0.769 118 G HN 0.379 nan 8.290 nan 0.000 0.507 119 F N 0.268 120.182 119.950 -0.059 0.000 2.629 119 F HA 0.382 4.910 4.527 0.001 0.000 0.369 119 F C 1.798 177.532 175.800 -0.108 0.000 1.125 119 F CA 1.060 58.885 58.000 -0.292 0.000 1.330 119 F CB 0.500 39.351 39.000 -0.248 0.000 1.071 119 F HN 1.031 nan 8.300 nan 0.000 0.595 120 G N 1.431 110.246 108.800 0.024 0.000 2.157 120 G HA2 -0.222 3.738 3.960 0.001 0.000 0.248 120 G HA3 -0.222 3.738 3.960 0.001 0.000 0.248 120 G C 0.096 175.068 174.900 0.119 0.000 0.979 120 G CA 0.197 45.336 45.100 0.065 0.000 0.650 120 G HN 0.980 nan 8.290 nan 0.000 0.529 121 S N -0.765 115.064 115.700 0.214 0.000 2.617 121 S HA 0.772 5.242 4.470 0.001 0.000 0.283 121 S C -0.111 174.621 174.600 0.221 0.000 1.189 121 S CA -0.733 57.598 58.200 0.218 0.000 1.036 121 S CB 2.269 65.626 63.200 0.261 0.000 1.014 121 S HN 0.258 nan 8.310 nan 0.000 0.522 122 K N 1.077 121.552 120.400 0.125 0.000 2.322 122 K HA 0.522 4.842 4.320 0.001 0.000 0.283 122 K C -0.249 176.370 176.600 0.032 0.000 1.042 122 K CA -0.216 56.114 56.287 0.072 0.000 0.958 122 K CB 0.816 33.332 32.500 0.027 0.000 0.984 122 K HN 0.688 nan 8.250 nan 0.000 0.473 123 V N -1.148 118.744 119.914 -0.038 0.000 3.078 123 V HA 0.736 4.856 4.120 0.001 0.000 0.311 123 V C -0.416 175.480 176.094 -0.329 0.000 1.138 123 V CA -0.744 61.472 62.300 -0.139 0.000 1.007 123 V CB 2.063 33.766 31.823 -0.200 0.000 1.045 123 V HN 0.660 nan 8.190 nan 0.000 0.432 124 T N 1.395 115.759 114.554 -0.317 0.000 2.926 124 T HA 0.924 5.275 4.350 0.001 0.000 0.289 124 T C -0.260 174.316 174.700 -0.208 0.000 1.054 124 T CA 0.500 62.316 62.100 -0.473 0.000 1.015 124 T CB 1.803 70.458 68.868 -0.356 0.000 1.167 124 T HN 1.741 nan 8.240 nan 0.000 0.526 125 T N -0.651 113.863 114.554 -0.067 0.000 2.731 125 T HA 0.417 4.768 4.350 0.001 0.000 0.300 125 T C -0.658 174.099 174.700 0.095 0.000 1.283 125 T CA -0.812 61.324 62.100 0.060 0.000 1.005 125 T CB 0.687 69.656 68.868 0.169 0.000 1.420 125 T HN 0.713 nan 8.240 nan 0.000 0.503 126 H N 1.514 120.592 119.070 0.014 0.000 2.972 126 H HA 0.133 4.690 4.556 0.002 0.000 0.343 126 H C -1.743 173.624 175.328 0.065 0.000 1.054 126 H CA -0.669 55.390 56.048 0.019 0.000 1.412 126 H CB 1.214 30.968 29.762 -0.012 0.000 1.385 126 H HN 0.311 nan 8.280 nan 0.000 0.600 127 P HA -0.189 nan 4.420 nan 0.000 0.217 127 P C 1.611 178.970 177.300 0.098 0.000 1.151 127 P CA 1.395 64.475 63.100 -0.033 0.000 0.849 127 P CB 0.123 31.741 31.700 -0.136 0.000 0.787 128 L N -2.199 119.232 121.223 0.347 0.000 2.478 128 L HA 0.019 4.360 4.340 0.001 0.000 0.223 128 L C 2.038 178.963 176.870 0.092 0.000 1.140 128 L CA 0.784 55.737 54.840 0.188 0.000 0.842 128 L CB -0.651 41.502 42.059 0.156 0.000 0.953 128 L HN -0.053 nan 8.230 nan 0.000 0.452 129 A N -0.559 122.333 122.820 0.119 0.000 2.348 129 A HA -0.008 4.312 4.320 0.001 0.000 0.224 129 A C 2.196 179.792 177.584 0.021 0.000 1.227 129 A CA 0.019 52.089 52.037 0.056 0.000 0.885 129 A CB -0.072 18.968 19.000 0.068 0.000 0.933 129 A HN 0.243 nan 8.150 nan 0.000 0.506 130 K N 0.576 120.953 120.400 -0.038 0.000 2.009 130 K HA -0.225 4.095 4.320 0.001 0.000 0.210 130 K C 1.017 177.505 176.600 -0.188 0.000 1.049 130 K CA 2.035 58.176 56.287 -0.243 0.000 0.929 130 K CB -0.164 31.996 32.500 -0.567 0.000 0.714 130 K HN 0.303 nan 8.250 nan 0.000 0.440 131 D N 0.464 120.786 120.400 -0.129 0.000 2.117 131 D HA -0.156 4.484 4.640 0.001 0.000 0.197 131 D C 1.786 178.062 176.300 -0.041 0.000 0.987 131 D CA 1.093 55.040 54.000 -0.089 0.000 0.829 131 D CB -0.049 40.711 40.800 -0.066 0.000 0.961 131 D HN 0.296 nan 8.370 nan 0.000 0.460 132 K N -0.100 120.287 120.400 -0.021 0.000 2.026 132 K HA -0.144 4.176 4.320 0.001 0.000 0.208 132 K C 2.028 178.647 176.600 0.032 0.000 1.048 132 K CA 0.971 57.261 56.287 0.005 0.000 0.929 132 K CB -0.094 32.408 32.500 0.004 0.000 0.713 132 K HN -0.057 nan 8.250 nan 0.000 0.439 133 M N 0.215 119.834 119.600 0.033 0.000 2.213 133 M HA -0.064 4.417 4.480 0.001 0.000 0.263 133 M C 1.401 177.785 176.300 0.139 0.000 1.062 133 M CA 1.469 56.811 55.300 0.070 0.000 1.105 133 M CB 0.112 32.746 32.600 0.057 0.000 1.385 133 M HN 0.141 nan 8.290 nan 0.000 0.417 134 M N -0.236 119.404 119.600 0.068 0.000 2.495 134 M HA 0.151 4.632 4.480 0.001 0.000 0.237 134 M C 0.247 176.556 176.300 0.016 0.000 1.131 134 M CA 0.016 55.352 55.300 0.059 0.000 1.032 134 M CB -1.625 30.958 32.600 -0.027 0.000 1.513 134 M HN 0.192 nan 8.290 nan 0.000 0.488 135 N N 1.742 120.461 118.700 0.033 0.000 2.429 135 N HA 0.175 4.915 4.740 0.001 0.000 0.271 135 N C 1.142 176.656 175.510 0.007 0.000 1.272 135 N CA 1.651 54.710 53.050 0.015 0.000 0.921 135 N CB 0.164 38.674 38.487 0.038 0.000 1.128 135 N HN 0.548 nan 8.380 nan 0.000 0.481 136 G N 2.210 110.951 108.800 -0.098 0.000 2.213 136 G HA2 -0.173 3.787 3.960 0.001 0.000 0.236 136 G HA3 -0.173 3.787 3.960 0.001 0.000 0.236 136 G C 0.760 175.315 174.900 -0.573 0.000 0.991 136 G CA 0.219 45.145 45.100 -0.291 0.000 0.629 136 G HN 1.575 nan 8.290 nan 0.000 0.517 137 G N -0.366 108.224 108.800 -0.349 0.000 2.221 137 G HA2 -0.296 3.665 3.960 0.001 0.000 0.265 137 G HA3 -0.296 3.665 3.960 0.001 0.000 0.265 137 G C 0.620 175.264 174.900 -0.425 0.000 1.041 137 G CA 1.234 46.155 45.100 -0.297 0.000 0.807 137 G HN 0.992 nan 8.290 nan 0.000 0.502 138 H N -1.752 117.075 119.070 -0.404 0.000 2.551 138 H HA 0.206 4.762 4.556 0.001 0.000 0.266 138 H C 0.658 175.474 175.328 -0.853 0.000 0.977 138 H CA 1.105 56.632 56.048 -0.868 0.000 1.163 138 H CB 0.341 28.992 29.762 -1.852 0.000 1.381 138 H HN 0.645 nan 8.280 nan 0.000 0.581 139 Y N -0.693 119.558 120.300 -0.082 0.000 2.634 139 Y HA 0.325 4.875 4.550 0.000 0.000 0.340 139 Y C 0.304 176.219 175.900 0.024 0.000 1.058 139 Y CA -1.022 57.084 58.100 0.011 0.000 1.081 139 Y CB 1.432 39.927 38.460 0.059 0.000 1.295 139 Y HN -0.313 nan 8.280 nan 0.000 0.487 140 T N 0.994 115.682 114.554 0.223 0.000 2.794 140 T HA 0.248 4.598 4.350 0.001 0.000 0.280 140 T C -1.414 173.387 174.700 0.168 0.000 0.987 140 T CA -0.514 61.678 62.100 0.153 0.000 0.993 140 T CB 0.249 69.173 68.868 0.093 0.000 0.939 140 T HN 0.377 nan 8.240 nan 0.000 0.449 141 Y N 2.388 122.714 120.300 0.044 0.000 2.319 141 Y HA 0.480 5.031 4.550 0.001 0.000 0.328 141 Y C 0.539 176.447 175.900 0.013 0.000 1.133 141 Y CA 0.005 58.118 58.100 0.023 0.000 1.265 141 Y CB 0.964 39.429 38.460 0.009 0.000 1.218 141 Y HN 0.590 nan 8.280 nan 0.000 0.508 142 S N 3.384 118.746 115.700 -0.563 0.000 2.536 142 S HA 0.364 4.835 4.470 0.001 0.000 0.298 142 S C -0.175 174.159 174.600 -0.442 0.000 1.083 142 S CA -0.661 57.336 58.200 -0.339 0.000 0.995 142 S CB 1.154 64.213 63.200 -0.236 0.000 1.058 142 S HN 0.830 nan 8.310 nan 0.000 0.488 143 E N 1.718 121.827 120.200 -0.152 0.000 2.476 143 E HA 0.155 4.506 4.350 0.001 0.000 0.196 143 E C -0.299 176.255 176.600 -0.076 0.000 1.029 143 E CA -0.287 56.067 56.400 -0.078 0.000 0.896 143 E CB 0.183 29.894 29.700 0.019 0.000 1.012 143 E HN 0.501 nan 8.360 nan 0.000 0.475 144 N N 1.460 120.106 118.700 -0.090 0.000 2.454 144 N HA -0.002 4.738 4.740 0.001 0.000 0.254 144 N C 0.924 176.400 175.510 -0.056 0.000 1.228 144 N CA 0.322 53.339 53.050 -0.056 0.000 0.900 144 N CB 0.677 39.137 38.487 -0.046 0.000 1.089 144 N HN 0.136 nan 8.380 nan 0.000 0.449 145 R N 0.432 120.917 120.500 -0.026 0.000 2.096 145 R HA 0.007 4.347 4.340 0.001 0.000 0.235 145 R C 0.058 176.360 176.300 0.004 0.000 1.127 145 R CA 0.860 56.952 56.100 -0.013 0.000 0.968 145 R CB 0.162 30.468 30.300 0.010 0.000 0.861 145 R HN 0.277 nan 8.270 nan 0.000 0.440 146 V N 0.795 120.721 119.914 0.020 0.000 2.588 146 V HA 0.235 4.356 4.120 0.001 0.000 0.304 146 V C -0.938 175.166 176.094 0.018 0.000 1.042 146 V CA -0.919 61.412 62.300 0.051 0.000 0.877 146 V CB 2.062 33.942 31.823 0.095 0.000 0.996 146 V HN -0.007 nan 8.190 nan 0.000 0.425 147 E N 3.387 123.594 120.200 0.012 0.000 2.199 147 E HA 0.586 4.936 4.350 0.001 0.000 0.269 147 E C -0.976 175.638 176.600 0.022 0.000 0.899 147 E CA -0.646 55.749 56.400 -0.008 0.000 0.772 147 E CB 1.816 31.480 29.700 -0.060 0.000 1.155 147 E HN 0.609 nan 8.360 nan 0.000 0.408 148 K N 3.364 123.776 120.400 0.020 0.000 2.578 148 K HA 0.327 4.647 4.320 0.001 0.000 0.250 148 K C -1.654 174.962 176.600 0.028 0.000 0.955 148 K CA -0.647 55.658 56.287 0.029 0.000 0.825 148 K CB 1.053 33.568 32.500 0.025 0.000 1.151 148 K HN 0.398 nan 8.250 nan 0.000 0.432 149 D N 3.718 124.141 120.400 0.039 0.000 2.446 149 D HA 0.340 4.981 4.640 0.001 0.000 0.251 149 D C 0.704 177.035 176.300 0.051 0.000 1.137 149 D CA 0.860 54.888 54.000 0.046 0.000 0.890 149 D CB 1.102 41.938 40.800 0.060 0.000 1.071 149 D HN 0.835 nan 8.370 nan 0.000 0.528 150 G N 3.183 112.007 108.800 0.039 0.000 2.629 150 G HA2 -0.329 3.631 3.960 0.001 0.000 0.313 150 G HA3 -0.329 3.631 3.960 0.001 0.000 0.313 150 G C 0.849 175.771 174.900 0.037 0.000 1.217 150 G CA 0.562 45.684 45.100 0.037 0.000 0.994 150 G HN 0.539 nan 8.290 nan 0.000 0.549 151 L N 1.111 122.360 121.223 0.043 0.000 2.629 151 L HA 0.382 4.723 4.340 0.001 0.000 0.230 151 L C 0.298 177.200 176.870 0.053 0.000 1.151 151 L CA -0.185 54.680 54.840 0.041 0.000 0.924 151 L CB 0.094 42.175 42.059 0.038 0.000 1.137 151 L HN 0.234 nan 8.230 nan 0.000 0.457 152 I N 1.531 122.140 120.570 0.066 0.000 2.354 152 I HA 0.271 4.441 4.170 0.001 0.000 0.286 152 I C -0.536 175.622 176.117 0.069 0.000 1.007 152 I CA -0.208 61.139 61.300 0.078 0.000 1.167 152 I CB 1.721 39.786 38.000 0.107 0.000 1.320 152 I HN -0.007 nan 8.210 nan 0.000 0.458 153 L N 7.987 129.259 121.223 0.081 0.000 2.325 153 L HA 0.593 4.933 4.340 0.001 0.000 0.281 153 L C -0.062 176.917 176.870 0.182 0.000 1.004 153 L CA -0.032 54.869 54.840 0.102 0.000 0.823 153 L CB 1.530 43.629 42.059 0.066 0.000 1.236 153 L HN 0.756 nan 8.230 nan 0.000 0.415 154 T N 0.491 115.126 114.554 0.136 0.000 2.916 154 T HA 0.770 5.121 4.350 0.001 0.000 0.292 154 T C -0.545 174.184 174.700 0.049 0.000 1.064 154 T CA -0.719 61.426 62.100 0.076 0.000 1.011 154 T CB 2.022 70.866 68.868 -0.039 0.000 1.152 154 T HN 0.510 nan 8.240 nan 0.000 0.510 155 S N -1.318 114.310 115.700 -0.120 0.000 2.672 155 S HA 0.496 4.967 4.470 0.001 0.000 0.271 155 S C 0.165 174.654 174.600 -0.187 0.000 1.171 155 S CA -0.871 57.245 58.200 -0.140 0.000 0.817 155 S CB 1.686 64.808 63.200 -0.129 0.000 1.150 155 S HN 0.782 nan 8.310 nan 0.000 0.478 156 R N 0.130 120.553 120.500 -0.127 0.000 2.167 156 R HA 0.380 4.721 4.340 0.001 0.000 0.201 156 R C 0.943 177.228 176.300 -0.026 0.000 1.024 156 R CA 0.583 56.633 56.100 -0.084 0.000 1.053 156 R CB 0.252 30.497 30.300 -0.090 0.000 0.987 156 R HN 0.655 nan 8.270 nan 0.000 0.493 157 G N -0.413 108.369 108.800 -0.030 0.000 2.488 157 G HA2 0.195 4.156 3.960 0.001 0.000 0.301 157 G HA3 0.195 4.156 3.960 0.001 0.000 0.301 157 G C -2.592 172.312 174.900 0.005 0.000 1.339 157 G CA -0.868 44.267 45.100 0.058 0.000 0.803 157 G HN -0.325 nan 8.290 nan 0.000 0.482 158 P HA -0.044 nan 4.420 nan 0.000 0.216 158 P C 1.941 179.262 177.300 0.035 0.000 1.153 158 P CA 2.049 65.154 63.100 0.008 0.000 0.858 158 P CB 0.117 31.829 31.700 0.020 0.000 0.789 159 G N -1.433 107.402 108.800 0.059 0.000 2.679 159 G HA2 -0.134 3.826 3.960 0.001 0.000 0.212 159 G HA3 -0.134 3.826 3.960 0.001 0.000 0.212 159 G C 1.077 176.036 174.900 0.099 0.000 1.137 159 G CA 1.229 46.382 45.100 0.088 0.000 0.787 159 G HN 0.398 nan 8.290 nan 0.000 0.534 160 T N -3.447 111.147 114.554 0.066 0.000 3.092 160 T HA 0.237 4.588 4.350 0.001 0.000 0.258 160 T C 2.088 176.856 174.700 0.114 0.000 1.031 160 T CA 0.660 62.809 62.100 0.082 0.000 0.925 160 T CB 0.401 69.289 68.868 0.033 0.000 1.036 160 T HN 0.000 nan 8.240 nan 0.000 0.544 161 S N 1.201 116.944 115.700 0.071 0.000 2.382 161 S HA 0.047 4.518 4.470 0.001 0.000 0.228 161 S C 1.233 175.867 174.600 0.056 0.000 1.027 161 S CA 1.046 59.271 58.200 0.042 0.000 0.991 161 S CB -0.527 62.607 63.200 -0.110 0.000 0.823 161 S HN 0.571 nan 8.310 nan 0.000 0.469 162 F N 1.747 121.759 119.950 0.103 0.000 2.113 162 F HA -0.077 4.451 4.527 0.001 0.000 0.297 162 F C 2.479 178.326 175.800 0.078 0.000 1.103 162 F CA 1.133 59.178 58.000 0.076 0.000 1.248 162 F CB -0.407 38.621 39.000 0.046 0.000 0.999 162 F HN 0.198 nan 8.300 nan 0.000 0.475 163 E N -0.324 120.040 120.200 0.273 0.000 2.077 163 E HA -0.242 4.108 4.350 0.001 0.000 0.193 163 E C 1.960 178.665 176.600 0.175 0.000 0.989 163 E CA 1.458 57.966 56.400 0.180 0.000 0.800 163 E CB -0.431 29.355 29.700 0.143 0.000 0.746 163 E HN 0.380 nan 8.360 nan 0.000 0.452 164 F N 1.624 121.594 119.950 0.032 0.000 2.069 164 F HA -0.234 4.293 4.527 -0.000 0.000 0.298 164 F C 2.193 177.995 175.800 0.003 0.000 1.113 164 F CA 1.680 59.683 58.000 0.005 0.000 1.214 164 F CB -0.579 38.413 39.000 -0.014 0.000 0.978 164 F HN -0.030 nan 8.300 nan 0.000 0.474 165 A N 0.596 123.375 122.820 -0.068 0.000 1.902 165 A HA -0.127 4.194 4.320 0.001 0.000 0.217 165 A C 2.310 179.822 177.584 -0.120 0.000 1.181 165 A CA 1.838 53.757 52.037 -0.196 0.000 0.623 165 A CB -1.253 17.705 19.000 -0.071 0.000 0.818 165 A HN 0.518 nan 8.150 nan 0.000 0.443 166 L N -0.851 120.367 121.223 -0.009 0.000 2.141 166 L HA -0.148 4.193 4.340 0.001 0.000 0.209 166 L C 3.018 179.870 176.870 -0.029 0.000 1.094 166 L CA 0.837 55.680 54.840 0.005 0.000 0.763 166 L CB -0.453 41.640 42.059 0.056 0.000 0.908 166 L HN 0.433 nan 8.230 nan 0.000 0.437 167 A N 0.373 123.166 122.820 -0.045 0.000 1.930 167 A HA -0.155 4.166 4.320 0.001 0.000 0.217 167 A C 2.209 179.732 177.584 -0.102 0.000 1.175 167 A CA 1.378 53.384 52.037 -0.053 0.000 0.627 167 A CB -0.569 18.417 19.000 -0.023 0.000 0.815 167 A HN 0.350 nan 8.150 nan 0.000 0.443 168 I N -0.500 119.952 120.570 -0.196 0.000 2.179 168 I HA -0.210 3.961 4.170 0.001 0.000 0.242 168 I C 2.331 178.382 176.117 -0.110 0.000 1.088 168 I CA 1.076 62.259 61.300 -0.195 0.000 1.357 168 I CB -0.407 37.406 38.000 -0.311 0.000 1.051 168 I HN 0.141 nan 8.210 nan 0.000 0.409 169 V N 0.883 120.742 119.914 -0.091 0.000 2.287 169 V HA -0.334 3.787 4.120 0.001 0.000 0.248 169 V C 2.524 178.598 176.094 -0.034 0.000 1.053 169 V CA 2.341 64.612 62.300 -0.049 0.000 1.027 169 V CB -0.698 31.107 31.823 -0.030 0.000 0.646 169 V HN 0.519 nan 8.190 nan 0.000 0.447 170 E N 0.235 120.416 120.200 -0.031 0.000 2.077 170 E HA -0.218 4.133 4.350 0.001 0.000 0.193 170 E C 2.207 178.795 176.600 -0.020 0.000 0.989 170 E CA 1.338 57.727 56.400 -0.019 0.000 0.800 170 E CB -0.259 29.433 29.700 -0.013 0.000 0.746 170 E HN 0.564 nan 8.360 nan 0.000 0.452 171 A N 0.692 123.495 122.820 -0.029 0.000 1.972 171 A HA -0.116 4.204 4.320 0.001 0.000 0.219 171 A C 2.110 179.683 177.584 -0.018 0.000 1.169 171 A CA 1.122 53.146 52.037 -0.023 0.000 0.635 171 A CB -0.355 18.627 19.000 -0.031 0.000 0.810 171 A HN 0.320 nan 8.150 nan 0.000 0.446 172 L N -1.733 119.475 121.223 -0.023 0.000 2.221 172 L HA 0.075 4.416 4.340 0.001 0.000 0.202 172 L C 1.353 178.216 176.870 -0.011 0.000 1.074 172 L CA 0.767 55.597 54.840 -0.016 0.000 0.795 172 L CB -0.182 41.865 42.059 -0.019 0.000 0.960 172 L HN 0.265 nan 8.230 nan 0.000 0.458 173 N N -0.586 118.107 118.700 -0.012 0.000 2.171 173 N HA 0.240 4.981 4.740 0.001 0.000 0.212 173 N C 0.355 175.861 175.510 -0.006 0.000 1.184 173 N CA 0.792 53.838 53.050 -0.008 0.000 0.888 173 N CB 1.442 39.924 38.487 -0.007 0.000 1.038 173 N HN 0.282 nan 8.380 nan 0.000 0.517 174 G N 0.972 109.768 108.800 -0.007 0.000 2.663 174 G HA2 -0.215 3.745 3.960 0.001 0.000 0.686 174 G HA3 -0.215 3.745 3.960 0.001 0.000 0.686 174 G C 0.315 175.212 174.900 -0.004 0.000 1.288 174 G CA -0.170 44.928 45.100 -0.005 0.000 0.836 174 G HN 0.127 nan 8.290 nan 0.000 0.584 175 K N -0.171 120.228 120.400 -0.002 0.000 2.097 175 K HA -0.110 4.210 4.320 0.001 0.000 0.206 175 K C 2.266 178.866 176.600 0.000 0.000 1.049 175 K CA 2.131 58.418 56.287 -0.001 0.000 0.933 175 K CB -0.105 32.395 32.500 0.000 0.000 0.717 175 K HN 0.477 nan 8.250 nan 0.000 0.442 176 E N 0.343 120.543 120.200 0.000 0.000 2.047 176 E HA -0.132 4.218 4.350 0.001 0.000 0.191 176 E C 1.754 178.354 176.600 0.001 0.000 0.987 176 E CA 1.363 57.764 56.400 0.001 0.000 0.799 176 E CB -0.170 29.530 29.700 0.000 0.000 0.752 176 E HN 0.097 nan 8.360 nan 0.000 0.449 177 V N 1.028 120.942 119.914 0.000 0.000 2.332 177 V HA -0.292 3.828 4.120 0.001 0.000 0.248 177 V C 2.410 178.506 176.094 0.003 0.000 1.055 177 V CA 1.920 64.221 62.300 0.001 0.000 1.038 177 V CB -1.065 30.758 31.823 -0.000 0.000 0.651 177 V HN 0.472 nan 8.190 nan 0.000 0.450 178 A N -0.022 122.799 122.820 0.002 0.000 1.908 178 A HA -0.158 4.163 4.320 0.001 0.000 0.218 178 A C 2.428 180.018 177.584 0.009 0.000 1.181 178 A CA 2.235 54.275 52.037 0.005 0.000 0.627 178 A CB -0.817 18.184 19.000 0.002 0.000 0.818 178 A HN 0.592 nan 8.150 nan 0.000 0.445 179 A N -1.306 121.517 122.820 0.006 0.000 1.933 179 A HA -0.168 4.152 4.320 0.001 0.000 0.218 179 A C 2.122 179.709 177.584 0.004 0.000 1.175 179 A CA 1.614 53.654 52.037 0.005 0.000 0.628 179 A CB -0.419 18.582 19.000 0.002 0.000 0.814 179 A HN 0.511 nan 8.150 nan 0.000 0.444 180 Q N -0.391 119.411 119.800 0.005 0.000 2.119 180 Q HA -0.065 4.275 4.340 0.001 0.000 0.201 180 Q C 2.287 178.292 176.000 0.008 0.000 0.972 180 Q CA 1.444 57.250 55.803 0.005 0.000 0.847 180 Q CB -0.589 28.152 28.738 0.004 0.000 0.903 180 Q HN 0.495 nan 8.270 nan 0.000 0.433 181 V N 1.372 121.294 119.914 0.013 0.000 2.427 181 V HA -0.210 3.911 4.120 0.001 0.000 0.248 181 V C 2.429 178.539 176.094 0.027 0.000 1.051 181 V CA 1.663 63.977 62.300 0.022 0.000 1.048 181 V CB -0.453 31.385 31.823 0.026 0.000 0.666 181 V HN 0.326 nan 8.190 nan 0.000 0.456 182 K N 0.430 120.842 120.400 0.021 0.000 2.057 182 K HA -0.157 4.164 4.320 0.001 0.000 0.206 182 K C 2.214 178.809 176.600 -0.009 0.000 1.050 182 K CA 1.454 57.749 56.287 0.013 0.000 0.935 182 K CB -0.303 32.203 32.500 0.010 0.000 0.715 182 K HN 0.407 nan 8.250 nan 0.000 0.439 183 A N 1.759 124.575 122.820 -0.007 0.000 1.883 183 A HA -0.099 4.222 4.320 0.001 0.000 0.217 183 A C -0.520 177.052 177.584 -0.020 0.000 1.186 183 A CA 1.331 53.359 52.037 -0.015 0.000 0.624 183 A CB -1.580 17.415 19.000 -0.009 0.000 0.822 183 A HN 0.378 nan 8.150 nan 0.000 0.444 184 P HA -0.011 nan 4.420 nan 0.000 0.234 184 P C 0.985 178.273 177.300 -0.021 0.000 1.167 184 P CA 0.534 63.628 63.100 -0.010 0.000 0.763 184 P CB -0.077 31.624 31.700 0.003 0.000 0.835 185 L N -1.622 119.579 121.223 -0.037 0.000 2.395 185 L HA -0.021 4.319 4.340 0.001 0.000 0.218 185 L C 0.468 177.257 176.870 -0.135 0.000 1.130 185 L CA 0.145 54.938 54.840 -0.079 0.000 0.826 185 L CB -0.520 41.473 42.059 -0.110 0.000 0.941 185 L HN -0.253 nan 8.230 nan 0.000 0.451 186 V N 0.072 119.923 119.914 -0.106 0.000 5.925 186 V HA -0.263 3.858 4.120 0.001 0.000 0.321 186 V C 0.266 176.267 176.094 -0.155 0.000 0.499 186 V CA 0.323 62.561 62.300 -0.104 0.000 0.667 186 V CB -2.458 29.319 31.823 -0.077 0.000 0.336 186 V HN 0.228 nan 8.190 nan 0.000 1.132 187 L N 0.417 121.533 121.223 -0.178 0.000 2.439 187 L HA 0.417 4.757 4.340 0.001 0.000 0.261 187 L C 0.795 177.599 176.870 -0.110 0.000 1.153 187 L CA 0.109 54.830 54.840 -0.198 0.000 0.808 187 L CB 0.874 42.808 42.059 -0.208 0.000 1.126 187 L HN 0.391 nan 8.230 nan 0.000 0.460 188 K N 0.000 120.346 120.400 -0.091 0.000 2.780 188 K HA 0.000 4.320 4.320 0.001 0.000 0.191 188 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 188 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543