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 1e4v_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRIILLGAPV AGKGTQAQFI MEKYGIPQIS TGDMLRAAVK SGSELGKQAK DATA SEQUENCE DIMDAGKLVT DELVIALVKE RIAQEDCRNG FLLDGFPRTI PQADAMKEAG DATA SEQUENCE INVDYVLEFD VPDELIVDRI VGRRVHAPSG RVYHVKFNPP KVEGKDDVTG DATA SEQUENCE EELTTRKDDQ EETVRKRLVE YHQMTAPLIG YYSKEAEAGN TKYAKVDGTK DATA SEQUENCE PVAEVRADLE KILG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.170 176.300 -0.217 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.093 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.066 0.000 1.302 2 R N 3.759 124.098 120.500 -0.268 0.000 2.561 2 R HA 0.852 5.215 4.340 0.040 0.000 0.297 2 R C -1.471 174.652 176.300 -0.296 0.000 0.969 2 R CA -0.388 55.396 56.100 -0.527 0.000 0.879 2 R CB 2.288 32.188 30.300 -0.666 0.000 1.178 2 R HN 0.627 nan 8.270 nan 0.000 0.445 3 I N 3.322 123.722 120.570 -0.284 0.000 2.647 3 I HA 0.440 4.634 4.170 0.040 0.000 0.295 3 I C -0.565 175.468 176.117 -0.140 0.000 1.078 3 I CA -0.756 60.461 61.300 -0.139 0.000 1.048 3 I CB 2.267 40.194 38.000 -0.121 0.000 1.239 3 I HN 0.402 nan 8.210 nan 0.000 0.421 4 I N 5.708 126.196 120.570 -0.136 0.000 2.392 4 I HA 0.377 4.570 4.170 0.040 0.000 0.295 4 I C -0.604 175.444 176.117 -0.115 0.000 0.985 4 I CA -0.637 60.588 61.300 -0.125 0.000 1.221 4 I CB 1.429 39.288 38.000 -0.236 0.000 1.366 4 I HN 0.254 nan 8.210 nan 0.000 0.467 5 L N 6.697 127.856 121.223 -0.107 0.000 2.282 5 L HA 0.484 4.848 4.340 0.040 0.000 0.288 5 L C -0.868 175.931 176.870 -0.117 0.000 1.033 5 L CA -0.689 54.050 54.840 -0.168 0.000 0.807 5 L CB 1.581 43.461 42.059 -0.298 0.000 1.209 5 L HN 0.383 nan 8.230 nan 0.000 0.423 6 L N 2.860 124.048 121.223 -0.057 0.000 2.381 6 L HA 0.936 5.300 4.340 0.040 0.000 0.274 6 L C -0.065 176.877 176.870 0.119 0.000 0.988 6 L CA 0.202 55.073 54.840 0.051 0.000 0.824 6 L CB 1.831 43.953 42.059 0.105 0.000 1.263 6 L HN 0.702 nan 8.230 nan 0.000 0.410 7 G N 2.333 111.227 108.800 0.156 0.000 2.320 7 G HA2 0.510 4.494 3.960 0.040 0.000 0.297 7 G HA3 0.510 4.494 3.960 0.040 0.000 0.297 7 G C -1.423 173.446 174.900 -0.053 0.000 1.344 7 G CA -0.308 44.874 45.100 0.137 0.000 0.851 7 G HN 0.842 nan 8.290 nan 0.000 0.567 8 A N 0.122 122.738 122.820 -0.340 0.000 2.475 8 A HA 0.642 4.986 4.320 0.040 0.000 0.239 8 A C -1.982 175.381 177.584 -0.368 0.000 1.087 8 A CA -0.345 51.249 52.037 -0.739 0.000 0.779 8 A CB -0.621 18.105 19.000 -0.457 0.000 1.036 8 A HN 0.480 nan 8.150 nan 0.000 0.506 9 P HA 0.134 nan 4.420 nan 0.000 0.261 9 P C 0.569 177.822 177.300 -0.078 0.000 1.173 9 P CA 1.338 64.362 63.100 -0.127 0.000 0.760 9 P CB 0.189 31.839 31.700 -0.084 0.000 0.783 10 V N -0.199 119.699 119.914 -0.027 0.000 4.253 10 V HA -0.340 3.804 4.120 0.040 0.000 0.233 10 V C 1.191 177.303 176.094 0.030 0.000 0.511 10 V CA 1.240 63.550 62.300 0.017 0.000 0.872 10 V CB -2.909 28.947 31.823 0.056 0.000 0.899 10 V HN 0.688 nan 8.190 nan 0.000 1.196 11 A N -0.453 122.372 122.820 0.008 0.000 2.209 11 A HA 0.480 4.824 4.320 0.040 0.000 0.212 11 A C 2.441 180.121 177.584 0.160 0.000 1.158 11 A CA 1.274 53.353 52.037 0.071 0.000 0.742 11 A CB -0.581 18.474 19.000 0.092 0.000 0.790 11 A HN 2.724 nan 8.150 nan 0.000 0.472 12 G N -0.834 108.026 108.800 0.100 0.000 2.131 12 G HA2 -0.219 3.765 3.960 0.040 0.000 0.201 12 G HA3 -0.219 3.765 3.960 0.040 0.000 0.201 12 G C 0.733 175.635 174.900 0.004 0.000 1.000 12 G CA 0.502 45.682 45.100 0.133 0.000 0.680 12 G HN 0.507 nan 8.290 nan 0.000 0.514 13 K N 0.041 120.290 120.400 -0.252 0.000 2.025 13 K HA 0.077 4.421 4.320 0.040 0.000 0.207 13 K C 2.798 179.242 176.600 -0.260 0.000 1.049 13 K CA 1.222 57.165 56.287 -0.573 0.000 0.933 13 K CB -0.296 31.910 32.500 -0.489 0.000 0.714 13 K HN 0.364 nan 8.250 nan 0.000 0.438 14 G N 0.922 109.646 108.800 -0.126 0.000 2.446 14 G HA2 -0.274 3.710 3.960 0.040 0.000 0.217 14 G HA3 -0.274 3.710 3.960 0.040 0.000 0.217 14 G C 1.520 176.406 174.900 -0.024 0.000 1.168 14 G CA 1.469 46.531 45.100 -0.064 0.000 0.771 14 G HN 0.209 nan 8.290 nan 0.000 0.551 15 T N 0.827 115.382 114.554 0.001 0.000 2.699 15 T HA -0.131 4.243 4.350 0.040 0.000 0.268 15 T C 2.433 177.194 174.700 0.102 0.000 1.036 15 T CA 1.573 63.694 62.100 0.036 0.000 1.147 15 T CB -0.140 68.764 68.868 0.061 0.000 0.862 15 T HN 0.216 nan 8.240 nan 0.000 0.446 16 Q N 0.148 120.036 119.800 0.148 0.000 2.331 16 Q HA 0.257 4.621 4.340 0.040 0.000 0.203 16 Q C 2.636 178.756 176.000 0.201 0.000 0.944 16 Q CA 0.796 56.764 55.803 0.275 0.000 0.892 16 Q CB -0.462 28.544 28.738 0.446 0.000 0.983 16 Q HN 0.565 nan 8.270 nan 0.000 0.482 17 A N 1.419 124.274 122.820 0.058 0.000 1.883 17 A HA -0.271 4.073 4.320 0.040 0.000 0.217 17 A C 2.118 179.712 177.584 0.016 0.000 1.186 17 A CA 1.667 53.707 52.037 0.005 0.000 0.624 17 A CB -0.520 18.461 19.000 -0.032 0.000 0.822 17 A HN 0.378 nan 8.150 nan 0.000 0.444 18 Q N -1.674 118.151 119.800 0.042 0.000 2.096 18 Q HA -0.197 4.167 4.340 0.040 0.000 0.204 18 Q C 1.903 177.949 176.000 0.077 0.000 0.982 18 Q CA 1.790 57.620 55.803 0.045 0.000 0.850 18 Q CB -0.409 28.354 28.738 0.042 0.000 0.901 18 Q HN 0.813 nan 8.270 nan 0.000 0.422 19 F N 1.008 120.981 119.950 0.039 0.000 2.084 19 F HA -0.142 4.410 4.527 0.042 0.000 0.296 19 F C 1.772 177.632 175.800 0.099 0.000 1.111 19 F CA 1.231 59.264 58.000 0.054 0.000 1.224 19 F CB -0.396 38.641 39.000 0.061 0.000 0.991 19 F HN -0.062 nan 8.300 nan 0.000 0.471 20 I N 0.380 120.580 120.570 -0.615 0.000 2.286 20 I HA -0.333 3.861 4.170 0.040 0.000 0.248 20 I C 2.767 178.798 176.117 -0.143 0.000 1.115 20 I CA 1.747 62.767 61.300 -0.467 0.000 1.392 20 I CB -0.503 37.339 38.000 -0.264 0.000 1.065 20 I HN 0.373 nan 8.210 nan 0.000 0.418 21 M N 1.277 120.813 119.600 -0.107 0.000 2.059 21 M HA -0.283 4.221 4.480 0.040 0.000 0.259 21 M C 2.383 178.656 176.300 -0.045 0.000 1.072 21 M CA 2.541 57.817 55.300 -0.041 0.000 1.117 21 M CB -0.308 32.280 32.600 -0.021 0.000 1.320 21 M HN 0.301 nan 8.290 nan 0.000 0.408 22 E N -0.359 119.808 120.200 -0.055 0.000 2.110 22 E HA -0.222 4.151 4.350 0.040 0.000 0.193 22 E C 2.015 178.556 176.600 -0.098 0.000 0.988 22 E CA 1.180 57.554 56.400 -0.043 0.000 0.804 22 E CB -0.495 29.204 29.700 -0.001 0.000 0.745 22 E HN 0.409 nan 8.360 nan 0.000 0.458 23 K N -0.525 119.752 120.400 -0.205 0.000 2.296 23 K HA -0.038 4.305 4.320 0.040 0.000 0.200 23 K C 0.545 176.794 176.600 -0.585 0.000 1.048 23 K CA 0.812 56.863 56.287 -0.392 0.000 0.966 23 K CB 0.201 32.378 32.500 -0.538 0.000 0.754 23 K HN 0.329 nan 8.250 nan 0.000 0.466 24 Y N -1.401 118.795 120.300 -0.173 0.000 2.432 24 Y HA 0.208 4.782 4.550 0.041 0.000 0.252 24 Y C 1.108 176.961 175.900 -0.079 0.000 1.097 24 Y CA 0.235 58.263 58.100 -0.120 0.000 1.250 24 Y CB 1.135 39.503 38.460 -0.152 0.000 1.245 24 Y HN 0.162 nan 8.280 nan 0.000 0.522 25 G N 2.016 110.839 108.800 0.039 0.000 2.160 25 G HA2 -0.301 3.683 3.960 0.040 0.000 0.251 25 G HA3 -0.301 3.683 3.960 0.040 0.000 0.251 25 G C 0.181 175.104 174.900 0.037 0.000 1.008 25 G CA 0.425 45.539 45.100 0.023 0.000 0.724 25 G HN 0.462 nan 8.290 nan 0.000 0.514 26 I N -1.466 119.128 120.570 0.041 0.000 2.532 26 I HA 0.591 4.785 4.170 0.040 0.000 0.292 26 I C -1.645 174.499 176.117 0.045 0.000 1.014 26 I CA -2.937 58.388 61.300 0.041 0.000 1.340 26 I CB 1.167 39.172 38.000 0.008 0.000 1.422 26 I HN -0.096 nan 8.210 nan 0.000 0.528 27 P HA -0.013 nan 4.420 nan 0.000 0.271 27 P C -1.033 176.310 177.300 0.071 0.000 1.220 27 P CA -0.039 63.098 63.100 0.060 0.000 0.768 27 P CB 0.837 32.571 31.700 0.057 0.000 0.848 28 Q N 3.575 123.398 119.800 0.038 0.000 2.293 28 Q HA 0.246 4.609 4.340 0.040 0.000 0.263 28 Q C -0.750 175.269 176.000 0.032 0.000 1.002 28 Q CA -0.225 55.597 55.803 0.032 0.000 0.910 28 Q CB 0.094 28.836 28.738 0.008 0.000 1.185 28 Q HN 0.465 nan 8.270 nan 0.000 0.401 29 I N 3.795 124.396 120.570 0.052 0.000 2.347 29 I HA 0.134 4.327 4.170 0.040 0.000 0.283 29 I C -0.294 175.830 176.117 0.011 0.000 1.058 29 I CA -0.374 60.935 61.300 0.015 0.000 1.202 29 I CB 1.429 39.443 38.000 0.023 0.000 1.386 29 I HN 0.473 nan 8.210 nan 0.000 0.475 30 S N 3.555 119.251 115.700 -0.008 0.000 2.438 30 S HA 0.215 4.709 4.470 0.040 0.000 0.316 30 S C 1.262 175.855 174.600 -0.013 0.000 1.084 30 S CA -0.554 57.645 58.200 -0.001 0.000 1.107 30 S CB 1.013 64.209 63.200 -0.007 0.000 0.981 30 S HN 0.725 nan 8.310 nan 0.000 0.466 31 T N 2.755 117.312 114.554 0.005 0.000 2.881 31 T HA 0.002 4.376 4.350 0.040 0.000 0.270 31 T C 1.918 176.621 174.700 0.006 0.000 1.068 31 T CA 1.189 63.287 62.100 -0.003 0.000 1.131 31 T CB -0.711 68.189 68.868 0.054 0.000 0.871 31 T HN 0.702 nan 8.240 nan 0.000 0.479 32 G N 1.300 110.108 108.800 0.014 0.000 2.394 32 G HA2 -0.107 3.876 3.960 0.040 0.000 0.215 32 G HA3 -0.107 3.876 3.960 0.040 0.000 0.215 32 G C 1.246 176.142 174.900 -0.006 0.000 1.165 32 G CA 0.646 45.750 45.100 0.007 0.000 0.784 32 G HN 0.401 nan 8.290 nan 0.000 0.535 33 D N 0.666 121.059 120.400 -0.012 0.000 2.078 33 D HA -0.087 4.577 4.640 0.040 0.000 0.193 33 D C 2.719 179.003 176.300 -0.026 0.000 0.990 33 D CA 0.930 54.918 54.000 -0.020 0.000 0.827 33 D CB -0.318 40.469 40.800 -0.022 0.000 0.975 33 D HN 0.243 nan 8.370 nan 0.000 0.451 34 M N -0.114 119.467 119.600 -0.032 0.000 2.106 34 M HA -0.167 4.337 4.480 0.040 0.000 0.259 34 M C 2.290 178.570 176.300 -0.033 0.000 1.068 34 M CA 1.185 56.461 55.300 -0.040 0.000 1.100 34 M CB -0.351 32.214 32.600 -0.058 0.000 1.351 34 M HN 0.042 nan 8.290 nan 0.000 0.404 35 L N -0.713 120.495 121.223 -0.024 0.000 2.093 35 L HA -0.169 4.195 4.340 0.040 0.000 0.208 35 L C 2.640 179.501 176.870 -0.015 0.000 1.085 35 L CA 1.234 56.064 54.840 -0.017 0.000 0.755 35 L CB -0.440 41.616 42.059 -0.005 0.000 0.904 35 L HN 0.277 nan 8.230 nan 0.000 0.435 36 R N -0.502 119.989 120.500 -0.015 0.000 2.119 36 R HA -0.019 4.345 4.340 0.040 0.000 0.222 36 R C 2.427 178.715 176.300 -0.020 0.000 1.088 36 R CA 0.923 57.014 56.100 -0.015 0.000 0.984 36 R CB -0.292 30.000 30.300 -0.014 0.000 0.884 36 R HN 0.304 nan 8.270 nan 0.000 0.447 37 A N 1.550 124.355 122.820 -0.026 0.000 1.851 37 A HA -0.200 4.144 4.320 0.040 0.000 0.216 37 A C 2.384 179.953 177.584 -0.025 0.000 1.195 37 A CA 1.970 53.990 52.037 -0.029 0.000 0.622 37 A CB -0.865 18.116 19.000 -0.032 0.000 0.831 37 A HN 0.387 nan 8.150 nan 0.000 0.444 38 A N -0.819 121.987 122.820 -0.024 0.000 1.908 38 A HA -0.018 4.325 4.320 0.040 0.000 0.218 38 A C 2.265 179.839 177.584 -0.017 0.000 1.181 38 A CA 1.874 53.898 52.037 -0.022 0.000 0.627 38 A CB -1.057 17.929 19.000 -0.023 0.000 0.818 38 A HN 0.428 nan 8.150 nan 0.000 0.445 39 V N 0.328 120.233 119.914 -0.015 0.000 2.255 39 V HA -0.314 3.830 4.120 0.040 0.000 0.247 39 V C 2.600 178.687 176.094 -0.012 0.000 1.051 39 V CA 2.555 64.848 62.300 -0.011 0.000 1.018 39 V CB -0.625 31.192 31.823 -0.009 0.000 0.641 39 V HN 0.725 nan 8.190 nan 0.000 0.445 40 K N 0.635 121.027 120.400 -0.014 0.000 2.002 40 K HA -0.161 4.182 4.320 0.040 0.000 0.209 40 K C 1.985 178.576 176.600 -0.015 0.000 1.048 40 K CA 1.905 58.183 56.287 -0.014 0.000 0.930 40 K CB -0.240 32.249 32.500 -0.018 0.000 0.714 40 K HN 0.610 nan 8.250 nan 0.000 0.438 41 S N -0.445 115.245 115.700 -0.017 0.000 2.701 41 S HA 0.143 4.636 4.470 0.040 0.000 0.220 41 S C 1.050 175.642 174.600 -0.014 0.000 0.954 41 S CA 0.250 58.440 58.200 -0.016 0.000 0.936 41 S CB 0.069 63.258 63.200 -0.018 0.000 0.777 41 S HN 0.549 nan 8.310 nan 0.000 0.518 42 G N 1.679 110.471 108.800 -0.013 0.000 2.283 42 G HA2 -0.286 3.697 3.960 0.040 0.000 0.280 42 G HA3 -0.286 3.697 3.960 0.040 0.000 0.280 42 G C -0.014 174.879 174.900 -0.013 0.000 1.029 42 G CA 0.260 45.353 45.100 -0.011 0.000 0.840 42 G HN 0.703 nan 8.290 nan 0.000 0.505 43 S N 0.115 115.806 115.700 -0.015 0.000 2.466 43 S HA 0.326 4.820 4.470 0.040 0.000 0.286 43 S C 1.294 175.885 174.600 -0.016 0.000 1.221 43 S CA 0.387 58.576 58.200 -0.017 0.000 1.091 43 S CB 1.628 64.815 63.200 -0.021 0.000 0.956 43 S HN 0.575 nan 8.310 nan 0.000 0.501 44 E N 2.665 122.856 120.200 -0.015 0.000 2.197 44 E HA -0.243 4.131 4.350 0.040 0.000 0.205 44 E C 0.528 177.119 176.600 -0.015 0.000 1.029 44 E CA 1.131 57.523 56.400 -0.013 0.000 0.828 44 E CB -0.124 29.568 29.700 -0.013 0.000 0.737 44 E HN 0.596 nan 8.360 nan 0.000 0.464 45 L N -0.267 120.944 121.223 -0.019 0.000 2.302 45 L HA 0.477 4.840 4.340 0.040 0.000 0.285 45 L C 0.810 177.666 176.870 -0.023 0.000 1.090 45 L CA 1.034 55.861 54.840 -0.022 0.000 0.866 45 L CB 0.600 42.642 42.059 -0.029 0.000 1.244 45 L HN 0.267 nan 8.230 nan 0.000 0.435 46 G N 3.823 112.612 108.800 -0.018 0.000 2.617 46 G HA2 -0.264 3.720 3.960 0.040 0.000 0.197 46 G HA3 -0.264 3.720 3.960 0.040 0.000 0.197 46 G C 0.954 175.846 174.900 -0.013 0.000 1.017 46 G CA 0.126 45.215 45.100 -0.018 0.000 0.713 46 G HN 0.701 nan 8.290 nan 0.000 0.481 47 K N 0.800 121.193 120.400 -0.012 0.000 2.360 47 K HA 0.013 4.357 4.320 0.040 0.000 0.201 47 K C 1.959 178.556 176.600 -0.006 0.000 1.046 47 K CA 1.899 58.181 56.287 -0.009 0.000 0.945 47 K CB -0.156 32.338 32.500 -0.009 0.000 0.750 47 K HN 0.414 nan 8.250 nan 0.000 0.464 48 Q N 1.049 120.846 119.800 -0.005 0.000 2.224 48 Q HA 0.022 4.386 4.340 0.040 0.000 0.203 48 Q C 2.184 178.184 176.000 0.000 0.000 0.970 48 Q CA 1.548 57.350 55.803 -0.002 0.000 0.865 48 Q CB -0.299 28.438 28.738 -0.001 0.000 0.922 48 Q HN 0.532 nan 8.270 nan 0.000 0.445 49 A N 1.100 123.920 122.820 0.000 0.000 2.125 49 A HA -0.246 4.098 4.320 0.040 0.000 0.219 49 A C 1.930 179.517 177.584 0.004 0.000 1.156 49 A CA 1.409 53.448 52.037 0.004 0.000 0.671 49 A CB -0.519 18.483 19.000 0.003 0.000 0.794 49 A HN 0.319 nan 8.150 nan 0.000 0.459 50 K N -0.180 120.220 120.400 0.001 0.000 2.071 50 K HA -0.283 4.061 4.320 0.040 0.000 0.217 50 K C 1.083 177.686 176.600 0.004 0.000 1.054 50 K CA 2.198 58.486 56.287 0.002 0.000 0.937 50 K CB -0.229 32.271 32.500 -0.000 0.000 0.719 50 K HN 0.446 nan 8.250 nan 0.000 0.454 51 D N -0.032 120.371 120.400 0.005 0.000 2.234 51 D HA -0.034 4.630 4.640 0.040 0.000 0.205 51 D C 1.928 178.234 176.300 0.009 0.000 0.962 51 D CA 0.776 54.780 54.000 0.006 0.000 0.855 51 D CB 0.036 40.839 40.800 0.005 0.000 0.951 51 D HN 0.338 nan 8.370 nan 0.000 0.500 52 I N 0.362 120.938 120.570 0.010 0.000 2.193 52 I HA -0.200 3.994 4.170 0.040 0.000 0.240 52 I C 2.507 178.632 176.117 0.015 0.000 1.084 52 I CA 0.734 62.042 61.300 0.013 0.000 1.365 52 I CB -0.236 37.772 38.000 0.014 0.000 1.064 52 I HN -0.088 nan 8.210 nan 0.000 0.410 53 M N 0.201 119.809 119.600 0.014 0.000 2.082 53 M HA -0.274 4.230 4.480 0.040 0.000 0.258 53 M C 1.880 178.188 176.300 0.013 0.000 1.069 53 M CA 1.787 57.095 55.300 0.014 0.000 1.102 53 M CB -0.625 31.982 32.600 0.011 0.000 1.336 53 M HN 0.245 nan 8.290 nan 0.000 0.404 54 D N 0.101 120.507 120.400 0.011 0.000 2.218 54 D HA -0.091 4.572 4.640 0.040 0.000 0.204 54 D C 1.715 178.022 176.300 0.012 0.000 0.976 54 D CA 1.370 55.376 54.000 0.010 0.000 0.853 54 D CB 0.206 41.010 40.800 0.007 0.000 0.939 54 D HN 0.367 nan 8.370 nan 0.000 0.481 55 A N -0.367 122.461 122.820 0.014 0.000 2.072 55 A HA 0.313 4.656 4.320 0.040 0.000 0.216 55 A C 1.801 179.397 177.584 0.020 0.000 1.156 55 A CA 1.418 53.465 52.037 0.016 0.000 0.701 55 A CB 0.217 19.226 19.000 0.015 0.000 0.816 55 A HN 0.285 nan 8.150 nan 0.000 0.458 56 G N -1.159 107.655 108.800 0.023 0.000 2.179 56 G HA2 -0.189 3.795 3.960 0.040 0.000 0.220 56 G HA3 -0.189 3.795 3.960 0.040 0.000 0.220 56 G C 0.148 175.067 174.900 0.032 0.000 0.990 56 G CA 0.241 45.358 45.100 0.029 0.000 0.646 56 G HN 0.514 nan 8.290 nan 0.000 0.517 57 K N 0.246 120.663 120.400 0.027 0.000 2.118 57 K HA 0.656 4.999 4.320 0.040 0.000 0.267 57 K C 0.797 177.414 176.600 0.027 0.000 0.991 57 K CA -0.707 55.596 56.287 0.027 0.000 0.916 57 K CB 1.206 33.719 32.500 0.021 0.000 1.041 57 K HN 0.163 nan 8.250 nan 0.000 0.455 58 L N 2.251 123.490 121.223 0.027 0.000 2.439 58 L HA 0.115 4.478 4.340 0.040 0.000 0.269 58 L C 0.089 176.974 176.870 0.026 0.000 1.179 58 L CA -0.555 54.301 54.840 0.028 0.000 0.828 58 L CB 0.687 42.759 42.059 0.022 0.000 1.106 58 L HN 0.294 nan 8.230 nan 0.000 0.467 59 V N 1.223 121.156 119.914 0.032 0.000 2.732 59 V HA 0.086 4.229 4.120 0.040 0.000 0.297 59 V C 0.656 176.771 176.094 0.034 0.000 1.060 59 V CA -0.666 61.653 62.300 0.031 0.000 1.038 59 V CB 1.564 33.407 31.823 0.033 0.000 1.003 59 V HN 0.944 nan 8.190 nan 0.000 0.481 60 T N 0.899 115.469 114.554 0.027 0.000 2.939 60 T HA -0.051 4.322 4.350 0.040 0.000 0.312 60 T C 0.771 175.495 174.700 0.040 0.000 1.064 60 T CA -0.201 61.915 62.100 0.026 0.000 1.136 60 T CB 0.243 69.123 68.868 0.019 0.000 1.035 60 T HN 0.697 nan 8.240 nan 0.000 0.538 61 D N 1.227 121.650 120.400 0.038 0.000 2.178 61 D HA -0.114 4.549 4.640 0.040 0.000 0.202 61 D C 1.797 178.140 176.300 0.073 0.000 0.974 61 D CA 1.312 55.349 54.000 0.063 0.000 0.841 61 D CB -0.170 40.653 40.800 0.037 0.000 0.953 61 D HN 0.926 nan 8.370 nan 0.000 0.478 62 E N 0.357 120.583 120.200 0.044 0.000 2.058 62 E HA -0.188 4.186 4.350 0.040 0.000 0.194 62 E C 2.104 178.721 176.600 0.028 0.000 0.997 62 E CA 0.575 56.996 56.400 0.035 0.000 0.801 62 E CB -0.053 29.659 29.700 0.021 0.000 0.746 62 E HN 0.064 nan 8.360 nan 0.000 0.450 63 L N 0.376 121.613 121.223 0.024 0.000 2.093 63 L HA -0.111 4.253 4.340 0.040 0.000 0.208 63 L C 2.212 179.085 176.870 0.004 0.000 1.085 63 L CA 1.269 56.115 54.840 0.010 0.000 0.755 63 L CB -0.262 41.803 42.059 0.010 0.000 0.904 63 L HN 0.070 nan 8.230 nan 0.000 0.435 64 V N -0.656 119.279 119.914 0.035 0.000 2.591 64 V HA -0.176 3.968 4.120 0.040 0.000 0.249 64 V C 2.346 178.422 176.094 -0.028 0.000 1.053 64 V CA 1.535 63.854 62.300 0.031 0.000 1.068 64 V CB -0.229 31.679 31.823 0.142 0.000 0.689 64 V HN 0.371 nan 8.190 nan 0.000 0.462 65 I N 0.391 120.997 120.570 0.060 0.000 2.439 65 I HA -0.142 4.051 4.170 0.040 0.000 0.251 65 I C 2.657 178.726 176.117 -0.080 0.000 1.139 65 I CA 1.089 62.403 61.300 0.022 0.000 1.438 65 I CB -0.572 37.516 38.000 0.147 0.000 1.085 65 I HN 0.272 nan 8.210 nan 0.000 0.427 66 A N 1.531 124.322 122.820 -0.048 0.000 1.859 66 A HA -0.227 4.116 4.320 0.040 0.000 0.217 66 A C 2.330 179.851 177.584 -0.105 0.000 1.198 66 A CA 1.634 53.635 52.037 -0.060 0.000 0.629 66 A CB -1.055 17.922 19.000 -0.039 0.000 0.830 66 A HN 0.355 nan 8.150 nan 0.000 0.446 67 L N -0.643 120.509 121.223 -0.118 0.000 2.021 67 L HA -0.252 4.111 4.340 0.040 0.000 0.215 67 L C 2.632 179.380 176.870 -0.204 0.000 1.074 67 L CA 1.759 56.514 54.840 -0.141 0.000 0.760 67 L CB -0.581 41.399 42.059 -0.133 0.000 0.889 67 L HN 0.311 nan 8.230 nan 0.000 0.433 68 V N -0.319 119.401 119.914 -0.325 0.000 2.261 68 V HA -0.312 3.832 4.120 0.040 0.000 0.246 68 V C 2.433 178.350 176.094 -0.295 0.000 1.047 68 V CA 1.901 63.947 62.300 -0.424 0.000 1.015 68 V CB -0.496 30.829 31.823 -0.830 0.000 0.642 68 V HN 0.419 nan 8.190 nan 0.000 0.446 69 K N -0.378 119.889 120.400 -0.221 0.000 2.103 69 K HA -0.198 4.146 4.320 0.040 0.000 0.207 69 K C 2.178 178.695 176.600 -0.137 0.000 1.048 69 K CA 1.506 57.700 56.287 -0.154 0.000 0.930 69 K CB -0.210 32.233 32.500 -0.095 0.000 0.716 69 K HN 0.470 nan 8.250 nan 0.000 0.444 70 E N 0.629 120.754 120.200 -0.124 0.000 2.038 70 E HA -0.218 4.156 4.350 0.040 0.000 0.195 70 E C 2.059 178.587 176.600 -0.120 0.000 1.000 70 E CA 1.207 57.545 56.400 -0.103 0.000 0.803 70 E CB -0.224 29.424 29.700 -0.087 0.000 0.750 70 E HN 0.117 nan 8.360 nan 0.000 0.448 71 R N 1.091 121.503 120.500 -0.147 0.000 2.120 71 R HA 0.013 4.377 4.340 0.040 0.000 0.234 71 R C 2.255 178.439 176.300 -0.194 0.000 1.123 71 R CA 0.797 56.805 56.100 -0.153 0.000 0.975 71 R CB -0.608 29.596 30.300 -0.160 0.000 0.866 71 R HN 0.186 nan 8.270 nan 0.000 0.446 72 I N 0.122 120.536 120.570 -0.260 0.000 2.676 72 I HA -0.126 4.068 4.170 0.040 0.000 0.259 72 I C 1.897 177.883 176.117 -0.219 0.000 1.194 72 I CA 0.888 61.977 61.300 -0.351 0.000 1.473 72 I CB -0.222 37.508 38.000 -0.451 0.000 1.096 72 I HN 0.272 nan 8.210 nan 0.000 0.443 73 A N -0.262 122.468 122.820 -0.151 0.000 1.969 73 A HA -0.145 4.199 4.320 0.040 0.000 0.218 73 A C 1.229 178.767 177.584 -0.077 0.000 1.169 73 A CA 0.686 52.665 52.037 -0.097 0.000 0.635 73 A CB -0.341 18.614 19.000 -0.076 0.000 0.810 73 A HN 0.300 nan 8.150 nan 0.000 0.445 74 Q N 0.398 120.149 119.800 -0.083 0.000 2.269 74 Q HA -0.012 4.352 4.340 0.040 0.000 0.300 74 Q C 0.952 176.927 176.000 -0.042 0.000 1.070 74 Q CA 0.259 56.027 55.803 -0.058 0.000 0.957 74 Q CB 0.318 29.019 28.738 -0.062 0.000 1.131 74 Q HN 0.597 nan 8.270 nan 0.000 0.377 75 E N 2.383 122.568 120.200 -0.025 0.000 2.273 75 E HA -0.257 4.117 4.350 0.040 0.000 0.198 75 E C 0.676 177.275 176.600 -0.001 0.000 1.002 75 E CA 1.307 57.701 56.400 -0.011 0.000 0.828 75 E CB 0.351 30.046 29.700 -0.007 0.000 0.747 75 E HN 0.746 nan 8.360 nan 0.000 0.491 76 D N -0.219 120.180 120.400 -0.003 0.000 2.144 76 D HA -0.152 4.512 4.640 0.040 0.000 0.200 76 D C 1.756 178.075 176.300 0.032 0.000 0.978 76 D CA 0.723 54.730 54.000 0.012 0.000 0.833 76 D CB -0.965 39.840 40.800 0.008 0.000 0.961 76 D HN 0.203 nan 8.370 nan 0.000 0.470 77 C N 1.289 120.603 119.300 0.022 0.000 2.485 77 C HA 0.068 4.552 4.460 0.040 0.000 0.283 77 C C 2.296 177.354 174.990 0.113 0.000 1.478 77 C CA 0.202 59.261 59.018 0.069 0.000 1.741 77 C CB -1.484 26.218 27.740 -0.064 0.000 1.675 77 C HN 0.390 nan 8.230 nan 0.000 0.573 78 R N 1.520 122.060 120.500 0.066 0.000 2.193 78 R HA -0.032 4.332 4.340 0.040 0.000 0.229 78 R C 1.004 177.356 176.300 0.087 0.000 1.110 78 R CA 1.308 57.449 56.100 0.069 0.000 0.988 78 R CB -0.779 29.544 30.300 0.039 0.000 0.871 78 R HN 0.342 nan 8.270 nan 0.000 0.458 79 N N 0.267 119.021 118.700 0.089 0.000 2.238 79 N HA 0.243 5.006 4.740 0.040 0.000 0.222 79 N C -0.319 175.235 175.510 0.073 0.000 1.133 79 N CA 0.831 53.924 53.050 0.071 0.000 0.854 79 N CB 1.356 39.873 38.487 0.050 0.000 1.041 79 N HN 0.483 nan 8.380 nan 0.000 0.510 80 G N 0.505 109.391 108.800 0.143 0.000 2.497 80 G HA2 0.127 4.111 3.960 0.040 0.000 0.686 80 G HA3 0.127 4.111 3.960 0.040 0.000 0.686 80 G C -1.149 173.867 174.900 0.193 0.000 1.288 80 G CA -0.710 44.432 45.100 0.070 0.000 0.899 80 G HN 0.153 nan 8.290 nan 0.000 0.608 81 F N -2.402 117.543 119.950 -0.008 0.000 2.877 81 F HA 0.884 5.422 4.527 0.018 0.000 0.319 81 F C -1.442 174.345 175.800 -0.021 0.000 1.174 81 F CA -1.585 56.406 58.000 -0.015 0.000 0.903 81 F CB 1.387 40.377 39.000 -0.015 0.000 1.357 81 F HN 0.967 nan 8.300 nan 0.000 0.472 82 L N 2.150 123.447 121.223 0.122 0.000 2.381 82 L HA 0.669 5.032 4.340 0.040 0.000 0.274 82 L C -1.708 175.254 176.870 0.154 0.000 0.988 82 L CA -0.705 54.145 54.840 0.016 0.000 0.824 82 L CB 1.828 43.879 42.059 -0.014 0.000 1.263 82 L HN 0.720 nan 8.230 nan 0.000 0.410 83 L N 4.360 125.658 121.223 0.126 0.000 2.280 83 L HA 0.445 4.809 4.340 0.040 0.000 0.287 83 L C -1.022 175.892 176.870 0.073 0.000 1.023 83 L CA -0.514 54.434 54.840 0.181 0.000 0.819 83 L CB 1.517 43.730 42.059 0.255 0.000 1.212 83 L HN 0.591 nan 8.230 nan 0.000 0.420 84 D N 2.779 123.215 120.400 0.059 0.000 2.425 84 D HA 0.488 5.152 4.640 0.040 0.000 0.240 84 D C 0.818 177.141 176.300 0.040 0.000 1.080 84 D CA 0.317 54.316 54.000 -0.000 0.000 0.836 84 D CB 1.638 42.422 40.800 -0.027 0.000 1.125 84 D HN 0.684 nan 8.370 nan 0.000 0.525 85 G N 3.014 111.835 108.800 0.034 0.000 2.157 85 G HA2 -0.221 3.763 3.960 0.040 0.000 0.248 85 G HA3 -0.221 3.763 3.960 0.040 0.000 0.248 85 G C -0.074 174.920 174.900 0.157 0.000 0.979 85 G CA 0.262 45.403 45.100 0.067 0.000 0.650 85 G HN 0.554 nan 8.290 nan 0.000 0.529 86 F N 1.958 121.910 119.950 0.002 0.000 2.596 86 F HA 0.657 5.202 4.527 0.030 0.000 0.311 86 F C -2.507 173.306 175.800 0.022 0.000 1.116 86 F CA -2.150 55.858 58.000 0.013 0.000 0.957 86 F CB 2.471 41.478 39.000 0.012 0.000 1.250 86 F HN -0.053 nan 8.300 nan 0.000 0.444 87 P HA 0.320 nan 4.420 nan 0.000 0.277 87 P C -0.744 176.384 177.300 -0.288 0.000 1.240 87 P CA -0.242 62.460 63.100 -0.664 0.000 0.798 87 P CB 2.085 33.433 31.700 -0.587 0.000 0.979 88 R N 0.116 120.437 120.500 -0.299 0.000 2.469 88 R HA 0.205 4.569 4.340 0.040 0.000 0.250 88 R C 0.219 176.428 176.300 -0.152 0.000 0.909 88 R CA 0.589 56.608 56.100 -0.135 0.000 1.050 88 R CB 0.176 30.446 30.300 -0.050 0.000 1.256 88 R HN 0.685 nan 8.270 nan 0.000 0.550 89 T N -4.037 110.392 114.554 -0.209 0.000 2.894 89 T HA 0.349 4.723 4.350 0.040 0.000 0.309 89 T C 1.081 175.627 174.700 -0.256 0.000 1.208 89 T CA -0.802 61.187 62.100 -0.184 0.000 1.016 89 T CB 1.042 69.837 68.868 -0.122 0.000 1.192 89 T HN -0.098 nan 8.240 nan 0.000 0.491 90 I N 0.979 121.407 120.570 -0.237 0.000 2.226 90 I HA -0.040 4.154 4.170 0.040 0.000 0.245 90 I C -0.822 175.164 176.117 -0.218 0.000 1.100 90 I CA 0.813 61.935 61.300 -0.298 0.000 1.374 90 I CB -1.267 36.639 38.000 -0.158 0.000 1.057 90 I HN 0.520 nan 8.210 nan 0.000 0.413 91 P HA -0.264 nan 4.420 nan 0.000 0.218 91 P C 1.502 178.742 177.300 -0.100 0.000 1.165 91 P CA 1.812 64.862 63.100 -0.083 0.000 0.922 91 P CB -0.072 31.595 31.700 -0.055 0.000 0.794 92 Q N -1.418 118.283 119.800 -0.165 0.000 2.124 92 Q HA -0.131 4.233 4.340 0.040 0.000 0.202 92 Q C 2.232 178.040 176.000 -0.320 0.000 0.977 92 Q CA 1.623 57.275 55.803 -0.251 0.000 0.850 92 Q CB -0.650 27.774 28.738 -0.524 0.000 0.901 92 Q HN 0.214 nan 8.270 nan 0.000 0.429 93 A N 1.164 123.760 122.820 -0.373 0.000 1.930 93 A HA -0.192 4.151 4.320 0.040 0.000 0.217 93 A C 1.645 179.131 177.584 -0.163 0.000 1.175 93 A CA 1.489 53.312 52.037 -0.357 0.000 0.627 93 A CB -0.251 18.244 19.000 -0.842 0.000 0.815 93 A HN 0.218 nan 8.150 nan 0.000 0.443 94 D N 0.128 120.453 120.400 -0.125 0.000 2.117 94 D HA -0.040 4.624 4.640 0.040 0.000 0.198 94 D C 2.290 178.622 176.300 0.054 0.000 0.982 94 D CA 1.411 55.427 54.000 0.026 0.000 0.828 94 D CB -0.346 40.470 40.800 0.025 0.000 0.967 94 D HN 0.385 nan 8.370 nan 0.000 0.464 95 A N 0.814 123.659 122.820 0.041 0.000 1.940 95 A HA -0.202 4.142 4.320 0.040 0.000 0.219 95 A C 2.272 179.926 177.584 0.117 0.000 1.176 95 A CA 1.473 53.558 52.037 0.080 0.000 0.631 95 A CB -0.572 18.492 19.000 0.107 0.000 0.814 95 A HN 0.185 nan 8.150 nan 0.000 0.446 96 M N -1.218 118.471 119.600 0.148 0.000 2.175 96 M HA -0.135 4.369 4.480 0.040 0.000 0.264 96 M C 2.269 178.662 176.300 0.154 0.000 1.063 96 M CA 1.875 57.286 55.300 0.185 0.000 1.119 96 M CB -0.254 32.488 32.600 0.236 0.000 1.377 96 M HN 0.430 nan 8.290 nan 0.000 0.415 97 K N 0.217 120.707 120.400 0.150 0.000 2.057 97 K HA -0.171 4.173 4.320 0.040 0.000 0.207 97 K C 1.860 178.522 176.600 0.102 0.000 1.049 97 K CA 1.223 57.597 56.287 0.145 0.000 0.931 97 K CB 0.155 32.757 32.500 0.171 0.000 0.714 97 K HN 0.196 nan 8.250 nan 0.000 0.440 98 E N 0.259 120.511 120.200 0.086 0.000 2.028 98 E HA -0.134 4.240 4.350 0.040 0.000 0.191 98 E C 1.719 178.356 176.600 0.061 0.000 0.988 98 E CA 1.186 57.624 56.400 0.064 0.000 0.799 98 E CB -0.335 29.397 29.700 0.054 0.000 0.755 98 E HN 0.358 nan 8.360 nan 0.000 0.447 99 A N 0.336 123.197 122.820 0.068 0.000 2.263 99 A HA 0.172 4.516 4.320 0.040 0.000 0.205 99 A C 1.572 179.193 177.584 0.061 0.000 1.226 99 A CA 1.146 53.217 52.037 0.058 0.000 0.810 99 A CB -0.900 18.135 19.000 0.057 0.000 0.784 99 A HN 0.316 nan 8.150 nan 0.000 0.486 100 G N -1.093 107.750 108.800 0.070 0.000 2.153 100 G HA2 -0.253 3.731 3.960 0.040 0.000 0.252 100 G HA3 -0.253 3.731 3.960 0.040 0.000 0.252 100 G C 0.084 175.039 174.900 0.090 0.000 0.994 100 G CA 0.407 45.548 45.100 0.070 0.000 0.698 100 G HN 0.585 nan 8.290 nan 0.000 0.521 101 I N 2.399 123.040 120.570 0.119 0.000 2.291 101 I HA 0.277 4.471 4.170 0.040 0.000 0.290 101 I C 0.237 176.456 176.117 0.170 0.000 1.050 101 I CA -0.817 60.583 61.300 0.166 0.000 1.245 101 I CB 0.431 38.551 38.000 0.200 0.000 1.405 101 I HN 0.354 nan 8.210 nan 0.000 0.478 102 N N 7.009 125.791 118.700 0.136 0.000 2.402 102 N HA 0.672 5.436 4.740 0.040 0.000 0.294 102 N C -0.692 174.851 175.510 0.055 0.000 1.203 102 N CA -0.579 52.538 53.050 0.112 0.000 0.838 102 N CB 2.489 41.026 38.487 0.084 0.000 1.306 102 N HN 0.274 nan 8.380 nan 0.000 0.510 103 V N -2.920 116.998 119.914 0.008 0.000 3.158 103 V HA 0.521 4.664 4.120 0.040 0.000 0.315 103 V C -0.198 175.822 176.094 -0.122 0.000 1.148 103 V CA -0.587 61.659 62.300 -0.089 0.000 1.042 103 V CB 1.519 33.269 31.823 -0.123 0.000 1.101 103 V HN 0.665 nan 8.190 nan 0.000 0.448 104 D N -1.280 119.009 120.400 -0.185 0.000 2.394 104 D HA 0.245 4.908 4.640 0.040 0.000 0.226 104 D C -0.758 175.189 176.300 -0.589 0.000 0.990 104 D CA 0.992 54.793 54.000 -0.331 0.000 0.902 104 D CB 0.257 40.878 40.800 -0.298 0.000 1.038 104 D HN 0.614 nan 8.370 nan 0.000 0.499 105 Y N -0.341 119.879 120.300 -0.133 0.000 2.477 105 Y HA 0.542 5.117 4.550 0.041 0.000 0.347 105 Y C -0.718 175.073 175.900 -0.181 0.000 0.981 105 Y CA -1.186 56.834 58.100 -0.135 0.000 1.033 105 Y CB 2.020 40.392 38.460 -0.146 0.000 1.245 105 Y HN -0.388 nan 8.280 nan 0.000 0.455 106 V N 4.877 124.765 119.914 -0.044 0.000 2.444 106 V HA 0.462 4.605 4.120 0.040 0.000 0.294 106 V C -0.711 175.204 176.094 -0.299 0.000 1.022 106 V CA -0.805 61.366 62.300 -0.215 0.000 0.850 106 V CB 1.416 33.099 31.823 -0.235 0.000 0.992 106 V HN 0.542 nan 8.190 nan 0.000 0.426 107 L N 4.305 125.421 121.223 -0.178 0.000 2.325 107 L HA 0.602 4.966 4.340 0.040 0.000 0.281 107 L C -0.014 176.886 176.870 0.050 0.000 1.004 107 L CA -0.351 54.439 54.840 -0.084 0.000 0.823 107 L CB 2.025 44.147 42.059 0.106 0.000 1.236 107 L HN 0.629 nan 8.230 nan 0.000 0.415 108 E N 2.973 123.170 120.200 -0.005 0.000 2.146 108 E HA 0.364 4.738 4.350 0.040 0.000 0.282 108 E C -1.448 175.336 176.600 0.307 0.000 0.989 108 E CA -0.721 55.783 56.400 0.173 0.000 0.799 108 E CB 0.947 30.749 29.700 0.171 0.000 1.088 108 E HN 0.263 nan 8.360 nan 0.000 0.397 109 F N 3.017 122.971 119.950 0.008 0.000 2.405 109 F HA 0.242 4.793 4.527 0.039 0.000 0.355 109 F C 0.234 176.042 175.800 0.015 0.000 1.121 109 F CA -1.068 56.934 58.000 0.003 0.000 1.112 109 F CB 1.251 40.249 39.000 -0.005 0.000 1.126 109 F HN 0.415 nan 8.300 nan 0.000 0.481 110 D N 2.588 123.044 120.400 0.094 0.000 2.391 110 D HA 0.646 5.310 4.640 0.040 0.000 0.245 110 D C -1.513 174.810 176.300 0.037 0.000 1.069 110 D CA -0.237 53.807 54.000 0.074 0.000 0.831 110 D CB 1.511 42.348 40.800 0.063 0.000 1.204 110 D HN 0.258 nan 8.370 nan 0.000 0.503 111 V N 5.135 125.071 119.914 0.036 0.000 2.760 111 V HA 0.521 4.665 4.120 0.040 0.000 0.309 111 V C -2.054 174.051 176.094 0.017 0.000 1.077 111 V CA -1.451 60.859 62.300 0.016 0.000 0.910 111 V CB 2.293 34.127 31.823 0.018 0.000 1.008 111 V HN 0.621 nan 8.190 nan 0.000 0.424 112 P HA 0.191 nan 4.420 nan 0.000 0.269 112 P C 0.011 177.327 177.300 0.028 0.000 1.215 112 P CA -0.080 63.036 63.100 0.026 0.000 0.780 112 P CB 0.900 32.610 31.700 0.016 0.000 0.898 113 D N 1.323 121.752 120.400 0.048 0.000 2.182 113 D HA -0.160 4.504 4.640 0.040 0.000 0.201 113 D C 1.392 177.718 176.300 0.044 0.000 0.986 113 D CA 1.517 55.551 54.000 0.057 0.000 0.847 113 D CB -0.104 40.746 40.800 0.084 0.000 0.942 113 D HN 0.491 nan 8.370 nan 0.000 0.467 114 E N -0.276 119.945 120.200 0.035 0.000 2.347 114 E HA -0.048 4.326 4.350 0.040 0.000 0.196 114 E C 1.626 178.250 176.600 0.039 0.000 1.008 114 E CA 0.145 56.566 56.400 0.034 0.000 0.852 114 E CB -0.034 29.681 29.700 0.025 0.000 0.783 114 E HN 0.160 nan 8.360 nan 0.000 0.505 115 L N 0.173 121.416 121.223 0.032 0.000 2.492 115 L HA -0.023 4.340 4.340 0.040 0.000 0.223 115 L C 1.460 178.375 176.870 0.076 0.000 1.132 115 L CA 0.558 55.422 54.840 0.040 0.000 0.850 115 L CB -0.168 41.894 42.059 0.004 0.000 0.966 115 L HN 0.158 nan 8.230 nan 0.000 0.454 116 I N -0.793 119.812 120.570 0.059 0.000 2.099 116 I HA -0.237 3.956 4.170 0.040 0.000 0.239 116 I C 2.473 178.640 176.117 0.083 0.000 1.066 116 I CA 1.317 62.653 61.300 0.060 0.000 1.324 116 I CB -1.272 36.749 38.000 0.034 0.000 1.037 116 I HN 0.009 nan 8.210 nan 0.000 0.401 117 V N 0.776 120.736 119.914 0.077 0.000 2.407 117 V HA -0.249 3.895 4.120 0.040 0.000 0.248 117 V C 2.027 178.186 176.094 0.108 0.000 1.055 117 V CA 1.783 64.128 62.300 0.076 0.000 1.049 117 V CB -0.681 31.179 31.823 0.061 0.000 0.662 117 V HN 0.409 nan 8.190 nan 0.000 0.455 118 D N -0.593 119.902 120.400 0.158 0.000 2.317 118 D HA -0.049 4.614 4.640 0.040 0.000 0.211 118 D C 2.354 178.883 176.300 0.381 0.000 0.966 118 D CA 0.480 54.618 54.000 0.229 0.000 0.876 118 D CB 0.091 41.058 40.800 0.278 0.000 0.927 118 D HN 0.412 nan 8.370 nan 0.000 0.519 119 R N 0.189 120.916 120.500 0.379 0.000 2.073 119 R HA -0.041 4.322 4.340 0.040 0.000 0.229 119 R C 2.331 178.745 176.300 0.192 0.000 1.120 119 R CA 0.464 56.858 56.100 0.490 0.000 0.967 119 R CB -0.107 30.389 30.300 0.326 0.000 0.862 119 R HN 0.090 nan 8.270 nan 0.000 0.436 120 I N 0.576 121.207 120.570 0.102 0.000 2.163 120 I HA -0.289 3.905 4.170 0.040 0.000 0.243 120 I C 2.296 178.382 176.117 -0.052 0.000 1.085 120 I CA 1.389 62.698 61.300 0.015 0.000 1.347 120 I CB -0.216 37.802 38.000 0.031 0.000 1.044 120 I HN 0.056 nan 8.210 nan 0.000 0.408 121 V N -1.847 118.045 119.914 -0.036 0.000 2.720 121 V HA -0.021 4.123 4.120 0.040 0.000 0.256 121 V C 1.826 177.810 176.094 -0.184 0.000 1.082 121 V CA 1.795 64.053 62.300 -0.070 0.000 1.101 121 V CB -1.334 30.475 31.823 -0.022 0.000 0.693 121 V HN 0.422 nan 8.190 nan 0.000 0.479 122 G N -0.091 108.450 108.800 -0.433 0.000 3.228 122 G HA2 0.201 4.184 3.960 0.040 0.000 0.245 122 G HA3 0.201 4.184 3.960 0.040 0.000 0.245 122 G C 0.669 175.129 174.900 -0.735 0.000 1.051 122 G CA -0.308 44.357 45.100 -0.726 0.000 0.809 122 G HN 0.538 nan 8.290 nan 0.000 0.531 123 R N 1.251 121.465 120.500 -0.476 0.000 2.347 123 R HA 0.384 4.748 4.340 0.040 0.000 0.304 123 R C -0.426 175.824 176.300 -0.083 0.000 1.072 123 R CA -0.185 55.792 56.100 -0.204 0.000 0.980 123 R CB 0.387 30.633 30.300 -0.090 0.000 0.986 123 R HN -0.093 nan 8.270 nan 0.000 0.448 124 R N 3.515 124.022 120.500 0.012 0.000 2.670 124 R HA 0.396 4.759 4.340 0.040 0.000 0.289 124 R C -0.997 175.393 176.300 0.149 0.000 0.965 124 R CA -0.882 55.264 56.100 0.076 0.000 0.899 124 R CB 1.976 32.334 30.300 0.097 0.000 1.173 124 R HN 0.527 nan 8.270 nan 0.000 0.456 125 V N -1.309 118.683 119.914 0.130 0.000 2.769 125 V HA 0.405 4.549 4.120 0.040 0.000 0.312 125 V C 0.107 176.326 176.094 0.208 0.000 1.061 125 V CA -0.952 61.431 62.300 0.137 0.000 0.931 125 V CB 2.159 34.018 31.823 0.060 0.000 1.010 125 V HN 0.799 nan 8.190 nan 0.000 0.433 126 H N 2.987 122.129 119.070 0.119 0.000 2.818 126 H HA 0.508 5.088 4.556 0.040 0.000 0.269 126 H C 1.119 176.479 175.328 0.054 0.000 1.277 126 H CA 0.016 56.130 56.048 0.110 0.000 1.290 126 H CB 1.558 31.401 29.762 0.136 0.000 1.479 126 H HN 0.998 nan 8.280 nan 0.000 0.507 127 A N 6.501 129.267 122.820 -0.090 0.000 1.892 127 A HA -0.130 4.213 4.320 0.040 0.000 0.218 127 A C -0.311 177.123 177.584 -0.250 0.000 1.188 127 A CA 0.991 52.951 52.037 -0.128 0.000 0.631 127 A CB -1.312 17.640 19.000 -0.080 0.000 0.822 127 A HN 0.614 nan 8.150 nan 0.000 0.447 128 P HA -0.136 nan 4.420 nan 0.000 0.219 128 P C 1.118 178.273 177.300 -0.243 0.000 1.144 128 P CA 1.962 64.831 63.100 -0.386 0.000 0.806 128 P CB -0.005 31.404 31.700 -0.484 0.000 0.771 129 S N -4.726 110.850 115.700 -0.207 0.000 2.787 129 S HA 0.416 4.909 4.470 0.040 0.000 0.255 129 S C 1.495 176.096 174.600 0.002 0.000 1.051 129 S CA 0.256 58.447 58.200 -0.015 0.000 1.124 129 S CB -0.238 63.048 63.200 0.143 0.000 1.104 129 S HN 0.236 nan 8.310 nan 0.000 0.623 130 G N 2.001 110.790 108.800 -0.019 0.000 2.189 130 G HA2 -0.313 3.670 3.960 0.040 0.000 0.267 130 G HA3 -0.313 3.670 3.960 0.040 0.000 0.267 130 G C 0.127 175.028 174.900 0.002 0.000 0.975 130 G CA 0.159 45.255 45.100 -0.007 0.000 0.644 130 G HN 0.603 nan 8.290 nan 0.000 0.537 131 R N -0.181 120.343 120.500 0.040 0.000 2.489 131 R HA 0.431 4.795 4.340 0.040 0.000 0.287 131 R C 0.047 176.249 176.300 -0.163 0.000 1.053 131 R CA 0.430 56.492 56.100 -0.063 0.000 1.036 131 R CB 1.291 31.584 30.300 -0.010 0.000 0.966 131 R HN 0.301 nan 8.270 nan 0.000 0.432 132 V N 5.070 124.794 119.914 -0.316 0.000 2.680 132 V HA 0.556 4.700 4.120 0.040 0.000 0.309 132 V C -1.482 174.336 176.094 -0.459 0.000 1.052 132 V CA -0.549 61.603 62.300 -0.246 0.000 0.908 132 V CB 1.490 33.266 31.823 -0.078 0.000 1.001 132 V HN 0.663 nan 8.190 nan 0.000 0.431 133 Y N 3.813 124.151 120.300 0.063 0.000 2.698 133 Y HA 0.691 5.266 4.550 0.041 0.000 0.332 133 Y C -0.272 175.687 175.900 0.098 0.000 1.119 133 Y CA -0.842 57.304 58.100 0.077 0.000 1.109 133 Y CB 1.601 40.090 38.460 0.048 0.000 1.308 133 Y HN 0.712 nan 8.280 nan 0.000 0.499 134 H N 0.474 119.659 119.070 0.191 0.000 2.877 134 H HA 0.286 4.866 4.556 0.039 0.000 0.347 134 H C 0.451 175.779 175.328 0.001 0.000 1.042 134 H CA -0.541 55.544 56.048 0.061 0.000 1.276 134 H CB 2.250 32.038 29.762 0.044 0.000 1.681 134 H HN 0.575 nan 8.280 nan 0.000 0.521 135 V N 3.052 123.021 119.914 0.091 0.000 2.453 135 V HA -0.195 3.948 4.120 0.040 0.000 0.252 135 V C 1.571 177.690 176.094 0.042 0.000 1.068 135 V CA 1.845 64.174 62.300 0.048 0.000 1.070 135 V CB -0.367 31.441 31.823 -0.025 0.000 0.664 135 V HN 0.543 nan 8.190 nan 0.000 0.461 136 K N -0.974 119.434 120.400 0.014 0.000 2.262 136 K HA 0.288 4.632 4.320 0.040 0.000 0.200 136 K C 1.774 178.321 176.600 -0.089 0.000 1.058 136 K CA 0.751 56.933 56.287 -0.175 0.000 0.974 136 K CB -0.006 32.207 32.500 -0.478 0.000 0.910 136 K HN 0.486 nan 8.250 nan 0.000 0.484 137 F N 0.602 120.461 119.950 -0.152 0.000 2.714 137 F HA 0.204 4.755 4.527 0.039 0.000 0.294 137 F C 0.522 176.311 175.800 -0.019 0.000 1.120 137 F CA -0.248 57.657 58.000 -0.158 0.000 1.398 137 F CB -0.025 38.759 39.000 -0.360 0.000 1.120 137 F HN -0.064 nan 8.300 nan 0.000 0.589 138 N N -0.137 118.693 118.700 0.217 0.000 2.732 138 N HA 0.235 4.999 4.740 0.040 0.000 0.230 138 N C -3.145 172.513 175.510 0.246 0.000 1.487 138 N CA -1.551 51.623 53.050 0.207 0.000 0.765 138 N CB 0.905 39.514 38.487 0.203 0.000 1.384 138 N HN -0.202 nan 8.380 nan 0.000 0.530 139 P HA 0.217 nan 4.420 nan 0.000 0.272 139 P C -2.401 174.949 177.300 0.082 0.000 1.223 139 P CA -0.720 62.440 63.100 0.102 0.000 0.784 139 P CB 0.197 31.920 31.700 0.038 0.000 0.923 140 P HA 0.024 nan 4.420 nan 0.000 0.271 140 P C 0.388 177.608 177.300 -0.133 0.000 1.244 140 P CA 0.125 63.012 63.100 -0.355 0.000 0.793 140 P CB 1.101 32.385 31.700 -0.694 0.000 0.984 141 K N -0.219 120.120 120.400 -0.102 0.000 1.984 141 K HA 0.020 4.364 4.320 0.040 0.000 0.209 141 K C 0.450 177.009 176.600 -0.068 0.000 1.046 141 K CA 1.132 57.387 56.287 -0.053 0.000 0.934 141 K CB -0.299 32.181 32.500 -0.034 0.000 0.717 141 K HN 0.250 nan 8.250 nan 0.000 0.438 142 V N 2.202 122.060 119.914 -0.094 0.000 2.427 142 V HA 0.103 4.247 4.120 0.040 0.000 0.286 142 V C -0.164 175.862 176.094 -0.115 0.000 1.034 142 V CA -0.855 61.396 62.300 -0.082 0.000 0.893 142 V CB 1.381 33.161 31.823 -0.071 0.000 0.982 142 V HN 0.232 nan 8.190 nan 0.000 0.452 143 E N 3.206 123.352 120.200 -0.089 0.000 2.414 143 E HA 0.327 4.701 4.350 0.040 0.000 0.263 143 E C 1.236 177.776 176.600 -0.099 0.000 1.000 143 E CA 0.925 57.267 56.400 -0.096 0.000 0.914 143 E CB 0.470 30.132 29.700 -0.063 0.000 0.948 143 E HN 1.058 nan 8.360 nan 0.000 0.444 144 G N 3.771 112.499 108.800 -0.119 0.000 2.179 144 G HA2 -0.225 3.759 3.960 0.040 0.000 0.260 144 G HA3 -0.225 3.759 3.960 0.040 0.000 0.260 144 G C -0.247 174.587 174.900 -0.110 0.000 0.977 144 G CA 0.405 45.447 45.100 -0.096 0.000 0.641 144 G HN 0.453 nan 8.290 nan 0.000 0.533 145 K N 0.596 120.897 120.400 -0.165 0.000 2.316 145 K HA 0.473 4.817 4.320 0.040 0.000 0.251 145 K C -0.824 175.622 176.600 -0.256 0.000 0.934 145 K CA -0.970 55.223 56.287 -0.157 0.000 0.802 145 K CB 1.969 34.398 32.500 -0.120 0.000 1.171 145 K HN 0.180 nan 8.250 nan 0.000 0.426 146 D N 1.066 121.339 120.400 -0.212 0.000 2.425 146 D HA 0.003 4.667 4.640 0.040 0.000 0.247 146 D C 0.409 176.629 176.300 -0.134 0.000 1.147 146 D CA 0.284 54.167 54.000 -0.194 0.000 0.879 146 D CB 0.791 41.376 40.800 -0.358 0.000 1.179 146 D HN 0.295 nan 8.370 nan 0.000 0.456 147 D N 2.375 122.762 120.400 -0.022 0.000 2.144 147 D HA -0.119 4.545 4.640 0.040 0.000 0.199 147 D C 1.817 178.121 176.300 0.007 0.000 0.984 147 D CA 0.808 54.816 54.000 0.013 0.000 0.834 147 D CB 0.167 41.041 40.800 0.123 0.000 0.955 147 D HN 0.249 nan 8.370 nan 0.000 0.465 148 V N 0.347 120.264 119.914 0.006 0.000 2.426 148 V HA -0.107 4.037 4.120 0.040 0.000 0.242 148 V C 2.459 178.530 176.094 -0.039 0.000 1.036 148 V CA 1.989 64.285 62.300 -0.007 0.000 1.044 148 V CB -0.468 31.367 31.823 0.019 0.000 0.688 148 V HN 0.332 nan 8.190 nan 0.000 0.462 149 T N -3.022 111.472 114.554 -0.100 0.000 3.037 149 T HA 0.289 4.663 4.350 0.040 0.000 0.252 149 T C 1.605 176.263 174.700 -0.070 0.000 1.073 149 T CA 0.924 62.980 62.100 -0.072 0.000 1.091 149 T CB 0.639 69.465 68.868 -0.071 0.000 0.935 149 T HN 0.964 nan 8.240 nan 0.000 0.488 150 G N 1.323 110.061 108.800 -0.105 0.000 2.148 150 G HA2 -0.233 3.751 3.960 0.040 0.000 0.254 150 G HA3 -0.233 3.751 3.960 0.040 0.000 0.254 150 G C -0.226 174.631 174.900 -0.071 0.000 0.981 150 G CA 0.164 45.215 45.100 -0.081 0.000 0.670 150 G HN 0.660 nan 8.290 nan 0.000 0.528 151 E N 0.087 120.233 120.200 -0.090 0.000 2.349 151 E HA 0.455 4.829 4.350 0.040 0.000 0.262 151 E C 0.414 177.015 176.600 0.002 0.000 1.088 151 E CA -0.660 55.736 56.400 -0.006 0.000 0.899 151 E CB 0.597 30.362 29.700 0.109 0.000 1.044 151 E HN 0.268 nan 8.360 nan 0.000 0.420 152 E N 1.367 121.589 120.200 0.036 0.000 2.442 152 E HA 0.006 4.380 4.350 0.040 0.000 0.262 152 E C -0.928 175.717 176.600 0.076 0.000 1.004 152 E CA 0.266 56.684 56.400 0.030 0.000 0.928 152 E CB 0.385 30.101 29.700 0.027 0.000 0.937 152 E HN 0.278 nan 8.360 nan 0.000 0.446 153 L N 3.275 124.523 121.223 0.041 0.000 2.357 153 L HA 0.445 4.808 4.340 0.040 0.000 0.273 153 L C 0.542 177.446 176.870 0.058 0.000 1.080 153 L CA -0.523 54.364 54.840 0.078 0.000 0.803 153 L CB 1.332 43.411 42.059 0.033 0.000 1.174 153 L HN 0.686 nan 8.230 nan 0.000 0.443 154 T N -2.474 112.120 114.554 0.068 0.000 2.910 154 T HA 0.599 4.972 4.350 0.040 0.000 0.287 154 T C -0.174 174.542 174.700 0.027 0.000 1.050 154 T CA -0.772 61.349 62.100 0.036 0.000 1.011 154 T CB 1.807 70.693 68.868 0.030 0.000 1.195 154 T HN 0.614 nan 8.240 nan 0.000 0.540 155 T N -0.928 113.632 114.554 0.009 0.000 2.929 155 T HA 0.626 5.000 4.350 0.040 0.000 0.284 155 T C -0.197 174.503 174.700 -0.000 0.000 1.014 155 T CA -1.043 61.056 62.100 -0.002 0.000 1.051 155 T CB 1.016 69.876 68.868 -0.014 0.000 1.028 155 T HN 0.665 nan 8.240 nan 0.000 0.485 156 R N 1.209 121.707 120.500 -0.003 0.000 2.349 156 R HA 0.334 4.698 4.340 0.040 0.000 0.299 156 R C 0.905 177.204 176.300 -0.003 0.000 1.027 156 R CA -0.827 55.272 56.100 -0.001 0.000 0.958 156 R CB 0.883 31.183 30.300 -0.000 0.000 1.047 156 R HN 0.632 nan 8.270 nan 0.000 0.468 157 K N 1.408 121.807 120.400 -0.001 0.000 2.077 157 K HA -0.235 4.108 4.320 0.040 0.000 0.213 157 K C 1.243 177.844 176.600 0.001 0.000 1.051 157 K CA 2.180 58.467 56.287 -0.001 0.000 0.929 157 K CB -0.165 32.335 32.500 -0.000 0.000 0.715 157 K HN 0.676 nan 8.250 nan 0.000 0.451 158 D N 0.296 120.698 120.400 0.003 0.000 2.371 158 D HA -0.100 4.564 4.640 0.040 0.000 0.221 158 D C -0.486 175.818 176.300 0.006 0.000 0.986 158 D CA 0.441 54.445 54.000 0.006 0.000 0.899 158 D CB -0.311 40.495 40.800 0.009 0.000 0.902 158 D HN 0.048 nan 8.370 nan 0.000 0.530 159 D N 1.402 121.802 120.400 0.001 0.000 2.508 159 D HA 0.246 4.910 4.640 0.040 0.000 0.224 159 D C -0.289 176.010 176.300 -0.001 0.000 1.171 159 D CA 0.084 54.084 54.000 -0.001 0.000 1.006 159 D CB 0.347 41.141 40.800 -0.011 0.000 1.073 159 D HN 0.178 nan 8.370 nan 0.000 0.513 160 Q N -0.086 119.718 119.800 0.006 0.000 2.451 160 Q HA 0.221 4.585 4.340 0.040 0.000 0.281 160 Q C 1.037 177.045 176.000 0.014 0.000 1.099 160 Q CA -0.751 55.056 55.803 0.007 0.000 0.806 160 Q CB 2.234 30.977 28.738 0.008 0.000 1.419 160 Q HN 0.181 nan 8.270 nan 0.000 0.427 161 E N 0.978 121.188 120.200 0.016 0.000 2.065 161 E HA -0.316 4.058 4.350 0.040 0.000 0.201 161 E C 0.751 177.366 176.600 0.025 0.000 1.016 161 E CA 1.767 58.181 56.400 0.023 0.000 0.818 161 E CB 0.320 30.033 29.700 0.022 0.000 0.749 161 E HN 0.557 nan 8.360 nan 0.000 0.453 162 E N -0.198 120.015 120.200 0.022 0.000 2.107 162 E HA -0.093 4.281 4.350 0.040 0.000 0.191 162 E C 2.227 178.842 176.600 0.025 0.000 0.982 162 E CA 1.397 57.811 56.400 0.023 0.000 0.809 162 E CB -0.479 29.232 29.700 0.019 0.000 0.756 162 E HN 0.332 nan 8.360 nan 0.000 0.459 163 T N 1.129 115.696 114.554 0.022 0.000 2.720 163 T HA -0.100 4.274 4.350 0.040 0.000 0.268 163 T C 2.077 176.794 174.700 0.029 0.000 1.037 163 T CA 1.125 63.239 62.100 0.023 0.000 1.144 163 T CB -0.221 68.657 68.868 0.018 0.000 0.864 163 T HN -0.022 nan 8.240 nan 0.000 0.444 164 V N 1.177 121.109 119.914 0.029 0.000 2.667 164 V HA -0.095 4.048 4.120 0.040 0.000 0.252 164 V C 2.559 178.679 176.094 0.044 0.000 1.065 164 V CA 1.353 63.673 62.300 0.034 0.000 1.083 164 V CB -0.545 31.297 31.823 0.031 0.000 0.692 164 V HN 0.381 nan 8.190 nan 0.000 0.468 165 R N 0.280 120.807 120.500 0.044 0.000 2.066 165 R HA -0.130 4.234 4.340 0.040 0.000 0.232 165 R C 2.355 178.694 176.300 0.064 0.000 1.131 165 R CA 1.446 57.578 56.100 0.054 0.000 0.955 165 R CB -0.266 30.060 30.300 0.044 0.000 0.851 165 R HN 0.499 nan 8.270 nan 0.000 0.432 166 K N 0.113 120.545 120.400 0.053 0.000 2.148 166 K HA -0.060 4.284 4.320 0.040 0.000 0.204 166 K C 2.125 178.765 176.600 0.065 0.000 1.050 166 K CA 0.795 57.115 56.287 0.055 0.000 0.942 166 K CB -0.071 32.453 32.500 0.041 0.000 0.724 166 K HN 0.101 nan 8.250 nan 0.000 0.446 167 R N 0.937 121.474 120.500 0.061 0.000 2.091 167 R HA -0.085 4.279 4.340 0.040 0.000 0.238 167 R C 2.285 178.646 176.300 0.101 0.000 1.136 167 R CA 1.010 57.151 56.100 0.068 0.000 0.959 167 R CB -0.462 29.867 30.300 0.048 0.000 0.856 167 R HN 0.245 nan 8.270 nan 0.000 0.437 168 L N 1.004 122.292 121.223 0.109 0.000 2.109 168 L HA -0.114 4.250 4.340 0.040 0.000 0.207 168 L C 2.233 179.272 176.870 0.282 0.000 1.086 168 L CA 1.230 56.170 54.840 0.167 0.000 0.760 168 L CB -0.245 41.907 42.059 0.154 0.000 0.910 168 L HN 0.019 nan 8.230 nan 0.000 0.437 169 V N -0.191 119.847 119.914 0.207 0.000 2.358 169 V HA -0.223 3.921 4.120 0.040 0.000 0.246 169 V C 2.534 178.719 176.094 0.152 0.000 1.047 169 V CA 1.445 63.860 62.300 0.191 0.000 1.035 169 V CB -0.489 31.402 31.823 0.113 0.000 0.658 169 V HN 0.412 nan 8.190 nan 0.000 0.452 170 E N -0.510 119.756 120.200 0.110 0.000 2.110 170 E HA -0.241 4.133 4.350 0.040 0.000 0.193 170 E C 2.052 178.680 176.600 0.046 0.000 0.988 170 E CA 1.609 58.050 56.400 0.067 0.000 0.804 170 E CB -0.379 29.356 29.700 0.058 0.000 0.745 170 E HN 0.772 nan 8.360 nan 0.000 0.458 171 Y N 1.573 121.850 120.300 -0.038 0.000 2.114 171 Y HA -0.257 4.317 4.550 0.039 0.000 0.284 171 Y C 2.452 178.256 175.900 -0.160 0.000 1.143 171 Y CA 1.934 59.960 58.100 -0.124 0.000 1.135 171 Y CB -0.303 38.031 38.460 -0.210 0.000 0.980 171 Y HN 0.140 nan 8.280 nan 0.000 0.499 172 H N 0.020 119.146 119.070 0.094 0.000 2.353 172 H HA -0.136 4.444 4.556 0.040 0.000 0.300 172 H C 2.081 177.364 175.328 -0.075 0.000 1.090 172 H CA 2.056 58.110 56.048 0.010 0.000 1.327 172 H CB -0.151 29.674 29.762 0.105 0.000 1.383 172 H HN 0.578 nan 8.280 nan 0.000 0.508 173 Q N -0.634 119.196 119.800 0.050 0.000 2.083 173 Q HA -0.050 4.313 4.340 0.040 0.000 0.198 173 Q C 2.153 178.115 176.000 -0.064 0.000 0.969 173 Q CA 1.058 56.861 55.803 0.000 0.000 0.838 173 Q CB 0.266 29.011 28.738 0.013 0.000 0.900 173 Q HN 0.359 nan 8.270 nan 0.000 0.436 174 M N -0.889 118.647 119.600 -0.106 0.000 2.556 174 M HA 0.091 4.595 4.480 0.040 0.000 0.264 174 M C 1.747 177.930 176.300 -0.195 0.000 1.163 174 M CA 1.114 56.340 55.300 -0.122 0.000 1.186 174 M CB -0.504 32.043 32.600 -0.087 0.000 1.321 174 M HN 0.067 nan 8.290 nan 0.000 0.485 175 T N 1.034 115.389 114.554 -0.333 0.000 3.010 175 T HA 0.256 4.630 4.350 0.040 0.000 0.252 175 T C 2.091 176.492 174.700 -0.499 0.000 1.047 175 T CA 0.934 62.792 62.100 -0.403 0.000 1.140 175 T CB -0.206 68.405 68.868 -0.427 0.000 0.885 175 T HN 0.341 nan 8.240 nan 0.000 0.464 176 A N 2.668 125.042 122.820 -0.744 0.000 1.927 176 A HA -0.073 4.271 4.320 0.040 0.000 0.220 176 A C 0.049 177.542 177.584 -0.152 0.000 1.185 176 A CA 1.478 53.259 52.037 -0.428 0.000 0.639 176 A CB -1.776 17.056 19.000 -0.280 0.000 0.820 176 A HN 0.366 nan 8.150 nan 0.000 0.451 177 P HA -0.115 nan 4.420 nan 0.000 0.224 177 P C 1.079 178.366 177.300 -0.021 0.000 1.142 177 P CA 0.732 63.800 63.100 -0.054 0.000 0.778 177 P CB -0.118 31.548 31.700 -0.058 0.000 0.764 178 L N -1.848 119.355 121.223 -0.033 0.000 2.395 178 L HA -0.050 4.314 4.340 0.040 0.000 0.218 178 L C 2.113 179.088 176.870 0.174 0.000 1.130 178 L CA 0.616 55.470 54.840 0.024 0.000 0.826 178 L CB -0.432 41.645 42.059 0.029 0.000 0.941 178 L HN -0.008 nan 8.230 nan 0.000 0.451 179 I N -0.302 120.357 120.570 0.149 0.000 2.202 179 I HA -0.196 3.998 4.170 0.040 0.000 0.242 179 I C 2.593 178.727 176.117 0.029 0.000 1.091 179 I CA 1.517 62.927 61.300 0.184 0.000 1.368 179 I CB -0.744 37.347 38.000 0.151 0.000 1.058 179 I HN 0.250 nan 8.210 nan 0.000 0.410 180 G N -0.317 108.483 108.800 0.000 0.000 2.422 180 G HA2 -0.313 3.671 3.960 0.040 0.000 0.218 180 G HA3 -0.313 3.671 3.960 0.040 0.000 0.218 180 G C 1.620 176.484 174.900 -0.059 0.000 1.146 180 G CA 0.559 45.628 45.100 -0.052 0.000 0.769 180 G HN 0.319 nan 8.290 nan 0.000 0.547 181 Y N 0.454 120.655 120.300 -0.165 0.000 2.070 181 Y HA -0.183 4.387 4.550 0.033 0.000 0.280 181 Y C 2.508 178.205 175.900 -0.337 0.000 1.148 181 Y CA 1.718 59.640 58.100 -0.296 0.000 1.125 181 Y CB -0.249 37.946 38.460 -0.442 0.000 0.975 181 Y HN 0.239 nan 8.280 nan 0.000 0.492 182 Y N -0.760 119.717 120.300 0.294 0.000 2.457 182 Y HA -0.079 4.491 4.550 0.033 0.000 0.292 182 Y C 2.651 178.599 175.900 0.081 0.000 1.125 182 Y CA 1.058 59.314 58.100 0.260 0.000 1.254 182 Y CB -0.627 38.095 38.460 0.437 0.000 1.012 182 Y HN 0.068 nan 8.280 nan 0.000 0.555 183 S N -0.108 115.525 115.700 -0.111 0.000 2.356 183 S HA -0.194 4.300 4.470 0.040 0.000 0.223 183 S C 2.037 176.573 174.600 -0.107 0.000 1.032 183 S CA 1.183 59.219 58.200 -0.273 0.000 1.005 183 S CB -0.185 62.784 63.200 -0.385 0.000 0.867 183 S HN 0.368 nan 8.310 nan 0.000 0.449 184 K N 0.928 121.251 120.400 -0.129 0.000 2.044 184 K HA -0.163 4.181 4.320 0.040 0.000 0.210 184 K C 2.101 178.632 176.600 -0.115 0.000 1.049 184 K CA 1.388 57.588 56.287 -0.144 0.000 0.927 184 K CB -0.100 32.264 32.500 -0.227 0.000 0.713 184 K HN 0.251 nan 8.250 nan 0.000 0.443 185 E N 0.037 120.176 120.200 -0.102 0.000 2.085 185 E HA -0.204 4.170 4.350 0.040 0.000 0.194 185 E C 1.941 178.568 176.600 0.046 0.000 0.994 185 E CA 1.307 57.702 56.400 -0.009 0.000 0.801 185 E CB -0.290 29.492 29.700 0.136 0.000 0.743 185 E HN 0.380 nan 8.360 nan 0.000 0.453 186 A N 1.385 124.258 122.820 0.088 0.000 1.933 186 A HA -0.198 4.146 4.320 0.040 0.000 0.218 186 A C 2.038 179.641 177.584 0.031 0.000 1.175 186 A CA 1.477 53.566 52.037 0.088 0.000 0.628 186 A CB -0.399 18.694 19.000 0.156 0.000 0.814 186 A HN 0.211 nan 8.150 nan 0.000 0.444 187 E N -0.424 119.776 120.200 0.000 0.000 2.152 187 E HA -0.015 4.358 4.350 0.040 0.000 0.192 187 E C 2.111 178.700 176.600 -0.019 0.000 0.983 187 E CA 0.709 57.100 56.400 -0.016 0.000 0.818 187 E CB -0.199 29.478 29.700 -0.038 0.000 0.758 187 E HN 0.611 nan 8.360 nan 0.000 0.467 188 A N 0.203 123.008 122.820 -0.025 0.000 2.119 188 A HA 0.106 4.450 4.320 0.040 0.000 0.217 188 A C 1.831 179.406 177.584 -0.014 0.000 1.153 188 A CA 1.175 53.197 52.037 -0.025 0.000 0.692 188 A CB -0.266 18.712 19.000 -0.036 0.000 0.799 188 A HN 0.370 nan 8.150 nan 0.000 0.458 189 G N -1.077 107.719 108.800 -0.006 0.000 2.179 189 G HA2 -0.217 3.767 3.960 0.040 0.000 0.220 189 G HA3 -0.217 3.767 3.960 0.040 0.000 0.220 189 G C 0.452 175.347 174.900 -0.008 0.000 0.990 189 G CA 0.381 45.477 45.100 -0.007 0.000 0.646 189 G HN 0.435 nan 8.290 nan 0.000 0.517 190 N N 0.145 118.848 118.700 0.006 0.000 2.461 190 N HA 0.247 5.011 4.740 0.040 0.000 0.188 190 N C 0.681 176.203 175.510 0.021 0.000 1.134 190 N CA 1.393 54.453 53.050 0.016 0.000 0.878 190 N CB 0.609 39.117 38.487 0.035 0.000 0.972 190 N HN 0.578 nan 8.380 nan 0.000 0.456 191 T N -0.882 113.680 114.554 0.013 0.000 2.733 191 T HA 0.317 4.691 4.350 0.040 0.000 0.312 191 T C -1.765 172.914 174.700 -0.035 0.000 1.590 191 T CA -0.720 61.366 62.100 -0.023 0.000 1.005 191 T CB 1.151 70.058 68.868 0.065 0.000 1.528 191 T HN -0.240 nan 8.240 nan 0.000 0.496 192 K N 1.454 121.782 120.400 -0.120 0.000 2.235 192 K HA 0.608 4.952 4.320 0.040 0.000 0.266 192 K C -1.698 174.957 176.600 0.092 0.000 0.980 192 K CA -0.542 55.714 56.287 -0.052 0.000 0.849 192 K CB 1.084 33.462 32.500 -0.204 0.000 1.098 192 K HN 0.510 nan 8.250 nan 0.000 0.445 193 Y N 1.847 122.186 120.300 0.066 0.000 2.360 193 Y HA 0.646 5.218 4.550 0.037 0.000 0.337 193 Y C -0.904 175.060 175.900 0.107 0.000 1.039 193 Y CA -0.464 57.694 58.100 0.096 0.000 1.109 193 Y CB 1.533 40.049 38.460 0.093 0.000 1.201 193 Y HN 0.639 nan 8.280 nan 0.000 0.458 194 A N 6.132 128.847 122.820 -0.175 0.000 2.520 194 A HA 0.554 4.897 4.320 0.040 0.000 0.298 194 A C -1.649 175.872 177.584 -0.105 0.000 1.051 194 A CA -1.032 50.992 52.037 -0.021 0.000 0.690 194 A CB 1.539 20.536 19.000 -0.004 0.000 1.281 194 A HN 0.700 nan 8.150 nan 0.000 0.402 195 K N 0.844 121.262 120.400 0.029 0.000 2.123 195 K HA 0.745 5.089 4.320 0.040 0.000 0.259 195 K C -0.762 175.795 176.600 -0.072 0.000 0.960 195 K CA -0.494 55.811 56.287 0.030 0.000 0.872 195 K CB 1.632 34.210 32.500 0.130 0.000 1.079 195 K HN 1.056 nan 8.250 nan 0.000 0.440 196 V N -0.270 119.546 119.914 -0.164 0.000 2.925 196 V HA 0.376 4.519 4.120 0.040 0.000 0.311 196 V C -1.032 174.923 176.094 -0.232 0.000 1.104 196 V CA -1.063 61.072 62.300 -0.274 0.000 0.954 196 V CB 1.765 33.247 31.823 -0.568 0.000 1.022 196 V HN 0.811 nan 8.190 nan 0.000 0.427 197 D N 3.108 123.402 120.400 -0.177 0.000 2.352 197 D HA 0.365 5.029 4.640 0.040 0.000 0.245 197 D C 1.195 177.408 176.300 -0.144 0.000 1.224 197 D CA 0.704 54.632 54.000 -0.119 0.000 0.879 197 D CB 1.293 42.041 40.800 -0.086 0.000 1.057 197 D HN 0.937 nan 8.370 nan 0.000 0.491 198 G N 2.372 111.110 108.800 -0.103 0.000 2.848 198 G HA2 -0.142 3.842 3.960 0.040 0.000 0.208 198 G HA3 -0.142 3.842 3.960 0.040 0.000 0.208 198 G C 1.301 176.176 174.900 -0.042 0.000 1.152 198 G CA 0.808 45.874 45.100 -0.055 0.000 0.789 198 G HN 0.567 nan 8.290 nan 0.000 0.531 199 T N -2.375 112.142 114.554 -0.063 0.000 3.081 199 T HA 0.236 4.609 4.350 0.040 0.000 0.255 199 T C 1.044 175.680 174.700 -0.106 0.000 1.113 199 T CA -0.065 61.982 62.100 -0.087 0.000 1.082 199 T CB 0.321 69.139 68.868 -0.083 0.000 0.939 199 T HN 0.135 nan 8.240 nan 0.000 0.506 200 K N 2.194 122.541 120.400 -0.090 0.000 2.202 200 K HA 0.327 4.670 4.320 0.040 0.000 0.264 200 K C -2.606 173.946 176.600 -0.080 0.000 1.010 200 K CA -2.169 54.066 56.287 -0.086 0.000 0.940 200 K CB 0.356 32.803 32.500 -0.088 0.000 0.983 200 K HN 0.058 nan 8.250 nan 0.000 0.475 201 P HA -0.090 nan 4.420 nan 0.000 0.267 201 P C 0.624 177.894 177.300 -0.049 0.000 1.200 201 P CA -0.132 62.934 63.100 -0.057 0.000 0.772 201 P CB 0.634 32.304 31.700 -0.049 0.000 0.855 202 V N 2.863 122.762 119.914 -0.024 0.000 2.317 202 V HA -0.339 3.804 4.120 0.040 0.000 0.251 202 V C 2.236 178.294 176.094 -0.060 0.000 1.065 202 V CA 2.724 65.015 62.300 -0.016 0.000 1.049 202 V CB -1.575 30.260 31.823 0.020 0.000 0.651 202 V HN 0.708 nan 8.190 nan 0.000 0.450 203 A N -1.056 121.722 122.820 -0.069 0.000 1.969 203 A HA -0.196 4.148 4.320 0.040 0.000 0.218 203 A C 2.225 179.731 177.584 -0.130 0.000 1.169 203 A CA 1.631 53.602 52.037 -0.110 0.000 0.635 203 A CB -0.369 18.584 19.000 -0.079 0.000 0.810 203 A HN 0.622 nan 8.150 nan 0.000 0.445 204 E N -0.331 119.809 120.200 -0.099 0.000 2.046 204 E HA -0.099 4.275 4.350 0.040 0.000 0.190 204 E C 2.050 178.579 176.600 -0.120 0.000 0.982 204 E CA 1.254 57.594 56.400 -0.099 0.000 0.800 204 E CB -0.182 29.470 29.700 -0.080 0.000 0.756 204 E HN 0.407 nan 8.360 nan 0.000 0.449 205 V N 1.482 121.325 119.914 -0.120 0.000 2.295 205 V HA -0.289 3.855 4.120 0.040 0.000 0.246 205 V C 2.489 178.488 176.094 -0.159 0.000 1.049 205 V CA 2.064 64.278 62.300 -0.143 0.000 1.024 205 V CB -0.630 31.120 31.823 -0.120 0.000 0.648 205 V HN 0.243 nan 8.190 nan 0.000 0.447 206 R N 0.676 121.051 120.500 -0.207 0.000 2.112 206 R HA -0.269 4.095 4.340 0.040 0.000 0.242 206 R C 2.254 178.319 176.300 -0.392 0.000 1.137 206 R CA 2.213 58.049 56.100 -0.440 0.000 0.944 206 R CB -0.586 29.348 30.300 -0.610 0.000 0.857 206 R HN 0.475 nan 8.270 nan 0.000 0.435 207 A N 1.021 123.686 122.820 -0.259 0.000 1.902 207 A HA -0.186 4.158 4.320 0.040 0.000 0.217 207 A C 1.724 179.252 177.584 -0.094 0.000 1.181 207 A CA 1.871 53.815 52.037 -0.156 0.000 0.623 207 A CB -0.553 18.378 19.000 -0.116 0.000 0.818 207 A HN 0.490 nan 8.150 nan 0.000 0.443 208 D N 0.088 120.426 120.400 -0.102 0.000 2.149 208 D HA -0.130 4.534 4.640 0.040 0.000 0.198 208 D C 1.959 178.221 176.300 -0.063 0.000 0.990 208 D CA 1.026 54.975 54.000 -0.085 0.000 0.839 208 D CB -0.345 40.383 40.800 -0.119 0.000 0.948 208 D HN 0.465 nan 8.370 nan 0.000 0.460 209 L N 0.783 121.981 121.223 -0.043 0.000 1.994 209 L HA -0.174 4.190 4.340 0.040 0.000 0.208 209 L C 2.458 179.395 176.870 0.111 0.000 1.071 209 L CA 1.262 56.132 54.840 0.050 0.000 0.745 209 L CB -0.372 41.825 42.059 0.230 0.000 0.892 209 L HN -0.019 nan 8.230 nan 0.000 0.431 210 E N 0.029 120.347 120.200 0.196 0.000 2.130 210 E HA -0.272 4.101 4.350 0.040 0.000 0.196 210 E C 2.167 178.832 176.600 0.109 0.000 0.998 210 E CA 1.378 57.928 56.400 0.249 0.000 0.806 210 E CB 0.056 29.874 29.700 0.196 0.000 0.738 210 E HN 0.388 nan 8.360 nan 0.000 0.459 211 K N 0.104 120.526 120.400 0.036 0.000 2.097 211 K HA -0.108 4.235 4.320 0.040 0.000 0.205 211 K C 2.019 178.617 176.600 -0.005 0.000 1.050 211 K CA 0.989 57.284 56.287 0.014 0.000 0.938 211 K CB -0.017 32.479 32.500 -0.006 0.000 0.718 211 K HN 0.136 nan 8.250 nan 0.000 0.442 212 I N 0.674 121.217 120.570 -0.045 0.000 2.252 212 I HA -0.246 3.947 4.170 0.040 0.000 0.245 212 I C 1.927 177.928 176.117 -0.194 0.000 1.102 212 I CA 1.205 62.445 61.300 -0.101 0.000 1.385 212 I CB -0.094 37.812 38.000 -0.157 0.000 1.064 212 I HN 0.077 nan 8.210 nan 0.000 0.414 213 L N -0.409 120.671 121.223 -0.239 0.000 2.249 213 L HA 0.322 4.686 4.340 0.040 0.000 0.207 213 L C 1.065 177.891 176.870 -0.073 0.000 1.090 213 L CA 0.423 55.051 54.840 -0.355 0.000 0.802 213 L CB -0.463 41.259 42.059 -0.561 0.000 0.947 213 L HN 0.430 nan 8.230 nan 0.000 0.453 214 G N 0.000 108.851 108.800 0.086 0.000 5.446 214 G HA2 0.000 3.984 3.960 0.040 0.000 0.244 214 G HA3 0.000 3.984 3.960 0.040 0.000 0.244 214 G CA 0.000 45.184 45.100 0.140 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925