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 3hjs_1_A DATA FIRST_RESID 25 DATA SEQUENCE ATADTSPERL AAIAKDALGA LNDVILKHGV TYPEYRVFKQ WLIDVGEGGE DATA SEQUENCE WPLFLDVFIE HSVEEVLARS RKGTMGSIEG PYYIENSPEL PSKCTLPMRE DATA SEQUENCE EDEKITPLVF SGQVTDLDGN GLAGAKVELW HADNDGYYSQ FAPHLPEWNL DATA SEQUENCE RGTIIADEEG RYEITTIQPA PYQIPTDGPT GQFIEAQNGH PWRPAHLHLI DATA SEQUENCE VSAPGKESVT TQLYFKGGEW IDSDVASATK PELILDPKTG DDGKNYVTYN DATA SEQUENCE FVLDPA 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.577 177.584 -0.011 0.000 1.274 25 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 25 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 26 T N 0.252 114.800 114.554 -0.009 0.000 2.909 26 T HA 0.889 5.192 4.350 -0.078 0.000 0.299 26 T C -0.606 174.089 174.700 -0.008 0.000 1.073 26 T CA 0.429 62.523 62.100 -0.009 0.000 0.999 26 T CB 1.409 70.272 68.868 -0.008 0.000 1.098 26 T HN 2.344 nan 8.240 nan 0.000 0.477 27 A N 2.397 125.211 122.820 -0.009 0.000 2.515 27 A HA 0.709 4.982 4.320 -0.078 0.000 0.296 27 A C -1.047 176.534 177.584 -0.006 0.000 1.094 27 A CA -0.685 51.348 52.037 -0.007 0.000 0.718 27 A CB 1.570 20.564 19.000 -0.009 0.000 1.307 27 A HN 0.735 nan 8.150 nan 0.000 0.408 28 D N 1.584 121.981 120.400 -0.005 0.000 3.110 28 D HA 0.318 4.911 4.640 -0.078 0.000 0.254 28 D C -0.471 175.827 176.300 -0.004 0.000 1.283 28 D CA 0.518 54.516 54.000 -0.004 0.000 0.944 28 D CB 0.292 41.090 40.800 -0.002 0.000 1.066 28 D HN 0.353 nan 8.370 nan 0.000 0.496 29 T N 0.066 114.617 114.554 -0.005 0.000 2.795 29 T HA 0.378 4.681 4.350 -0.078 0.000 0.282 29 T C 0.514 175.211 174.700 -0.005 0.000 0.980 29 T CA -0.817 61.280 62.100 -0.005 0.000 1.012 29 T CB 1.274 70.138 68.868 -0.007 0.000 0.936 29 T HN 0.159 nan 8.240 nan 0.000 0.457 30 S N 3.298 118.996 115.700 -0.004 0.000 2.601 30 S HA 0.282 4.705 4.470 -0.078 0.000 0.271 30 S C -1.836 172.762 174.600 -0.004 0.000 1.305 30 S CA -1.224 56.974 58.200 -0.004 0.000 1.022 30 S CB 0.940 64.139 63.200 -0.002 0.000 0.940 30 S HN 0.289 nan 8.310 nan 0.000 0.525 31 P HA -0.119 nan 4.420 nan 0.000 0.218 31 P C 1.359 178.657 177.300 -0.003 0.000 1.148 31 P CA 1.226 64.323 63.100 -0.004 0.000 0.822 31 P CB 0.073 31.770 31.700 -0.004 0.000 0.784 32 E N -0.314 119.885 120.200 -0.002 0.000 2.077 32 E HA -0.251 4.053 4.350 -0.078 0.000 0.193 32 E C 2.269 178.868 176.600 -0.001 0.000 0.989 32 E CA 0.973 57.373 56.400 -0.001 0.000 0.800 32 E CB -0.138 29.562 29.700 -0.000 0.000 0.746 32 E HN 0.023 nan 8.360 nan 0.000 0.452 33 R N 0.136 120.635 120.500 -0.001 0.000 2.062 33 R HA -0.129 4.164 4.340 -0.078 0.000 0.229 33 R C 2.543 178.842 176.300 -0.002 0.000 1.128 33 R CA 1.128 57.228 56.100 -0.001 0.000 0.960 33 R CB -0.349 29.950 30.300 -0.001 0.000 0.855 33 R HN 0.247 nan 8.270 nan 0.000 0.432 34 L N 1.083 122.304 121.223 -0.004 0.000 2.042 34 L HA -0.090 4.203 4.340 -0.078 0.000 0.210 34 L C 2.285 179.153 176.870 -0.003 0.000 1.076 34 L CA 2.196 57.033 54.840 -0.005 0.000 0.749 34 L CB -0.702 41.352 42.059 -0.008 0.000 0.893 34 L HN 0.295 nan 8.230 nan 0.000 0.432 35 A N -0.531 122.288 122.820 -0.002 0.000 1.908 35 A HA -0.134 4.139 4.320 -0.078 0.000 0.218 35 A C 2.436 180.021 177.584 0.001 0.000 1.181 35 A CA 2.006 54.042 52.037 -0.001 0.000 0.627 35 A CB -1.173 17.827 19.000 -0.000 0.000 0.818 35 A HN 0.594 nan 8.150 nan 0.000 0.445 36 A N -0.440 122.381 122.820 0.002 0.000 1.929 36 A HA 0.046 4.319 4.320 -0.078 0.000 0.216 36 A C 2.105 179.692 177.584 0.005 0.000 1.176 36 A CA 1.271 53.310 52.037 0.003 0.000 0.628 36 A CB -0.516 18.486 19.000 0.003 0.000 0.816 36 A HN 0.477 nan 8.150 nan 0.000 0.444 37 I N -0.159 120.413 120.570 0.003 0.000 2.179 37 I HA -0.281 3.842 4.170 -0.078 0.000 0.242 37 I C 2.971 179.092 176.117 0.006 0.000 1.088 37 I CA 1.101 62.404 61.300 0.004 0.000 1.357 37 I CB -0.284 37.717 38.000 0.001 0.000 1.051 37 I HN 0.353 nan 8.210 nan 0.000 0.409 38 A N 0.511 123.333 122.820 0.004 0.000 1.902 38 A HA -0.260 4.013 4.320 -0.078 0.000 0.217 38 A C 2.395 179.985 177.584 0.010 0.000 1.181 38 A CA 1.855 53.895 52.037 0.006 0.000 0.623 38 A CB -0.528 18.474 19.000 0.002 0.000 0.818 38 A HN 0.346 nan 8.150 nan 0.000 0.443 39 K N -0.560 119.845 120.400 0.008 0.000 2.057 39 K HA -0.207 4.066 4.320 -0.078 0.000 0.207 39 K C 1.356 177.964 176.600 0.012 0.000 1.049 39 K CA 1.748 58.041 56.287 0.010 0.000 0.931 39 K CB -0.231 32.273 32.500 0.007 0.000 0.714 39 K HN 0.361 nan 8.250 nan 0.000 0.440 40 D N 0.355 120.762 120.400 0.012 0.000 2.097 40 D HA -0.131 4.462 4.640 -0.078 0.000 0.195 40 D C 1.786 178.098 176.300 0.020 0.000 0.989 40 D CA 1.428 55.437 54.000 0.015 0.000 0.827 40 D CB -0.267 40.541 40.800 0.013 0.000 0.966 40 D HN 0.350 nan 8.370 nan 0.000 0.456 41 A N 0.589 123.422 122.820 0.022 0.000 1.858 41 A HA -0.118 4.155 4.320 -0.078 0.000 0.216 41 A C 2.408 180.013 177.584 0.035 0.000 1.190 41 A CA 1.045 53.099 52.037 0.030 0.000 0.617 41 A CB -0.840 18.177 19.000 0.029 0.000 0.827 41 A HN 0.208 nan 8.150 nan 0.000 0.443 42 L N -0.714 120.528 121.223 0.031 0.000 2.093 42 L HA -0.072 4.222 4.340 -0.078 0.000 0.208 42 L C 2.841 179.728 176.870 0.028 0.000 1.085 42 L CA 0.961 55.822 54.840 0.035 0.000 0.755 42 L CB -0.864 41.213 42.059 0.031 0.000 0.904 42 L HN 0.486 nan 8.230 nan 0.000 0.435 43 G N -0.142 108.670 108.800 0.021 0.000 2.440 43 G HA2 -0.271 3.643 3.960 -0.078 0.000 0.218 43 G HA3 -0.271 3.643 3.960 -0.078 0.000 0.218 43 G C 1.794 176.705 174.900 0.018 0.000 1.154 43 G CA 0.884 45.994 45.100 0.016 0.000 0.767 43 G HN 0.459 nan 8.290 nan 0.000 0.552 44 A N 0.650 123.484 122.820 0.023 0.000 1.883 44 A HA 0.033 4.306 4.320 -0.078 0.000 0.217 44 A C 2.466 180.066 177.584 0.028 0.000 1.186 44 A CA 1.460 53.513 52.037 0.027 0.000 0.624 44 A CB -0.472 18.547 19.000 0.032 0.000 0.822 44 A HN 0.361 nan 8.150 nan 0.000 0.444 45 L N -0.683 120.560 121.223 0.032 0.000 2.017 45 L HA -0.226 4.068 4.340 -0.078 0.000 0.208 45 L C 2.372 179.251 176.870 0.015 0.000 1.073 45 L CA 1.812 56.669 54.840 0.028 0.000 0.745 45 L CB -0.791 41.303 42.059 0.057 0.000 0.894 45 L HN 0.504 nan 8.230 nan 0.000 0.432 46 N N -0.195 118.516 118.700 0.017 0.000 2.104 46 N HA -0.207 4.486 4.740 -0.078 0.000 0.190 46 N C 1.336 176.845 175.510 -0.001 0.000 1.024 46 N CA 1.315 54.366 53.050 0.002 0.000 0.853 46 N CB -0.086 38.402 38.487 0.002 0.000 1.008 46 N HN 0.283 nan 8.380 nan 0.000 0.424 47 D N 0.316 120.721 120.400 0.008 0.000 2.149 47 D HA -0.099 4.494 4.640 -0.078 0.000 0.198 47 D C 2.001 178.315 176.300 0.023 0.000 0.990 47 D CA 0.652 54.658 54.000 0.010 0.000 0.839 47 D CB -0.327 40.480 40.800 0.012 0.000 0.948 47 D HN 0.064 nan 8.370 nan 0.000 0.460 48 V N 0.962 120.899 119.914 0.037 0.000 2.358 48 V HA -0.200 3.874 4.120 -0.078 0.000 0.246 48 V C 2.500 178.647 176.094 0.088 0.000 1.047 48 V CA 0.990 63.341 62.300 0.085 0.000 1.035 48 V CB -0.343 31.505 31.823 0.042 0.000 0.658 48 V HN 0.199 nan 8.190 nan 0.000 0.452 49 I N -0.334 120.245 120.570 0.015 0.000 2.163 49 I HA -0.290 3.833 4.170 -0.078 0.000 0.243 49 I C 2.322 178.437 176.117 -0.002 0.000 1.085 49 I CA 1.754 63.047 61.300 -0.012 0.000 1.347 49 I CB -0.301 37.669 38.000 -0.050 0.000 1.044 49 I HN 0.266 nan 8.210 nan 0.000 0.408 50 L N 0.351 121.569 121.223 -0.008 0.000 2.093 50 L HA -0.199 4.095 4.340 -0.078 0.000 0.208 50 L C 2.621 179.474 176.870 -0.028 0.000 1.085 50 L CA 1.224 56.052 54.840 -0.020 0.000 0.755 50 L CB -0.564 41.481 42.059 -0.022 0.000 0.904 50 L HN 0.218 nan 8.230 nan 0.000 0.435 51 K N -0.138 120.245 120.400 -0.029 0.000 2.057 51 K HA -0.202 4.071 4.320 -0.078 0.000 0.207 51 K C 1.738 178.202 176.600 -0.226 0.000 1.049 51 K CA 1.698 57.911 56.287 -0.124 0.000 0.931 51 K CB -0.027 32.391 32.500 -0.137 0.000 0.714 51 K HN 0.371 nan 8.250 nan 0.000 0.440 52 H N -1.495 117.553 119.070 -0.037 0.000 2.575 52 H HA 0.214 4.723 4.556 -0.078 0.000 0.267 52 H C 0.518 175.823 175.328 -0.038 0.000 0.966 52 H CA 0.628 56.653 56.048 -0.038 0.000 1.165 52 H CB 1.001 30.733 29.762 -0.049 0.000 1.433 52 H HN 0.526 nan 8.280 nan 0.000 0.544 53 G N 1.168 109.990 108.800 0.036 0.000 2.295 53 G HA2 -0.287 3.626 3.960 -0.078 0.000 0.287 53 G HA3 -0.287 3.626 3.960 -0.078 0.000 0.287 53 G C 0.013 174.920 174.900 0.011 0.000 1.055 53 G CA 0.270 45.375 45.100 0.009 0.000 0.922 53 G HN 0.255 nan 8.290 nan 0.000 0.503 54 V N 1.216 121.131 119.914 0.002 0.000 2.644 54 V HA 0.351 4.425 4.120 -0.078 0.000 0.305 54 V C 1.485 177.550 176.094 -0.048 0.000 1.053 54 V CA 0.980 63.265 62.300 -0.025 0.000 1.186 54 V CB 0.542 32.334 31.823 -0.053 0.000 0.895 54 V HN 0.922 nan 8.190 nan 0.000 0.490 55 T N 1.941 116.487 114.554 -0.014 0.000 2.944 55 T HA 0.405 4.709 4.350 -0.078 0.000 0.284 55 T C 0.785 175.493 174.700 0.014 0.000 1.010 55 T CA -0.416 61.689 62.100 0.010 0.000 1.025 55 T CB 0.774 69.678 68.868 0.060 0.000 1.079 55 T HN 0.397 nan 8.240 nan 0.000 0.516 56 Y N 1.476 121.827 120.300 0.086 0.000 2.114 56 Y HA -0.009 4.494 4.550 -0.078 0.000 0.282 56 Y C -0.534 175.469 175.900 0.171 0.000 1.165 56 Y CA 1.976 60.163 58.100 0.145 0.000 1.148 56 Y CB -1.645 36.876 38.460 0.103 0.000 0.972 56 Y HN 0.561 nan 8.280 nan 0.000 0.504 57 P HA -0.163 nan 4.420 nan 0.000 0.216 57 P C 0.932 178.319 177.300 0.144 0.000 1.150 57 P CA 1.907 65.111 63.100 0.173 0.000 0.837 57 P CB 0.005 31.776 31.700 0.118 0.000 0.786 58 E N -1.947 118.328 120.200 0.126 0.000 2.106 58 E HA -0.208 4.095 4.350 -0.078 0.000 0.192 58 E C 1.934 178.636 176.600 0.170 0.000 0.984 58 E CA 0.717 57.176 56.400 0.099 0.000 0.806 58 E CB -0.606 29.121 29.700 0.045 0.000 0.750 58 E HN 0.247 nan 8.360 nan 0.000 0.458 59 Y N 1.832 122.166 120.300 0.057 0.000 2.165 59 Y HA -0.217 4.286 4.550 -0.078 0.000 0.286 59 Y C 2.029 178.035 175.900 0.177 0.000 1.155 59 Y CA 1.642 59.808 58.100 0.111 0.000 1.164 59 Y CB -0.033 38.411 38.460 -0.027 0.000 0.978 59 Y HN -0.158 nan 8.280 nan 0.000 0.513 60 R N -0.927 119.631 120.500 0.097 0.000 2.075 60 R HA -0.117 4.176 4.340 -0.078 0.000 0.232 60 R C 2.251 178.550 176.300 -0.001 0.000 1.126 60 R CA 1.558 57.654 56.100 -0.006 0.000 0.963 60 R CB -0.634 29.726 30.300 0.100 0.000 0.858 60 R HN 0.247 nan 8.270 nan 0.000 0.435 61 V N 0.733 120.690 119.914 0.071 0.000 2.343 61 V HA -0.254 3.819 4.120 -0.078 0.000 0.247 61 V C 1.895 178.081 176.094 0.154 0.000 1.051 61 V CA 1.794 64.149 62.300 0.092 0.000 1.036 61 V CB -0.497 31.377 31.823 0.085 0.000 0.654 61 V HN 0.286 nan 8.190 nan 0.000 0.451 62 F N 0.900 120.835 119.950 -0.025 0.000 2.134 62 F HA -0.204 4.276 4.527 -0.078 0.000 0.299 62 F C 2.543 178.364 175.800 0.034 0.000 1.097 62 F CA 2.128 60.134 58.000 0.009 0.000 1.264 62 F CB -0.051 38.938 39.000 -0.017 0.000 1.001 62 F HN -0.005 nan 8.300 nan 0.000 0.479 63 K N 0.100 120.350 120.400 -0.250 0.000 2.032 63 K HA -0.296 3.977 4.320 -0.078 0.000 0.209 63 K C 2.199 178.680 176.600 -0.197 0.000 1.048 63 K CA 1.891 57.958 56.287 -0.365 0.000 0.927 63 K CB -0.280 31.974 32.500 -0.411 0.000 0.712 63 K HN 0.259 nan 8.250 nan 0.000 0.441 64 Q N -0.187 119.563 119.800 -0.084 0.000 2.119 64 Q HA -0.169 4.125 4.340 -0.078 0.000 0.201 64 Q C 1.616 177.607 176.000 -0.015 0.000 0.972 64 Q CA 1.813 57.590 55.803 -0.042 0.000 0.847 64 Q CB -0.472 28.267 28.738 0.003 0.000 0.903 64 Q HN 0.508 nan 8.270 nan 0.000 0.433 65 W N 0.084 121.297 121.300 -0.146 0.000 2.358 65 W HA -0.143 4.469 4.660 -0.079 0.000 0.303 65 W C 1.355 177.722 176.519 -0.254 0.000 1.208 65 W CA 1.554 58.804 57.345 -0.159 0.000 1.274 65 W CB -0.281 29.124 29.460 -0.092 0.000 1.138 65 W HN 0.212 nan 8.180 nan 0.000 0.515 66 L N 0.194 121.265 121.223 -0.254 0.000 2.046 66 L HA -0.252 4.041 4.340 -0.078 0.000 0.208 66 L C 2.481 179.151 176.870 -0.334 0.000 1.077 66 L CA 1.616 56.203 54.840 -0.422 0.000 0.747 66 L CB -0.874 41.011 42.059 -0.289 0.000 0.896 66 L HN 0.001 nan 8.230 nan 0.000 0.432 67 I N -0.133 120.297 120.570 -0.233 0.000 2.151 67 I HA -0.349 3.774 4.170 -0.078 0.000 0.243 67 I C 2.072 178.050 176.117 -0.231 0.000 1.080 67 I CA 1.419 62.616 61.300 -0.172 0.000 1.339 67 I CB -0.470 37.457 38.000 -0.120 0.000 1.039 67 I HN 0.292 nan 8.210 nan 0.000 0.409 68 D N 0.380 120.601 120.400 -0.297 0.000 2.144 68 D HA -0.115 4.478 4.640 -0.078 0.000 0.200 68 D C 2.378 178.400 176.300 -0.463 0.000 0.978 68 D CA 0.993 54.810 54.000 -0.304 0.000 0.833 68 D CB -0.318 40.330 40.800 -0.253 0.000 0.961 68 D HN 0.148 nan 8.370 nan 0.000 0.470 69 V N 0.958 120.394 119.914 -0.796 0.000 2.287 69 V HA -0.204 3.870 4.120 -0.078 0.000 0.248 69 V C 2.518 178.150 176.094 -0.772 0.000 1.053 69 V CA 2.146 63.809 62.300 -1.061 0.000 1.027 69 V CB -0.990 29.678 31.823 -1.926 0.000 0.646 69 V HN 0.265 nan 8.190 nan 0.000 0.447 70 G N -0.922 107.602 108.800 -0.459 0.000 2.394 70 G HA2 -0.180 3.733 3.960 -0.078 0.000 0.215 70 G HA3 -0.180 3.733 3.960 -0.078 0.000 0.215 70 G C 1.449 176.290 174.900 -0.098 0.000 1.165 70 G CA 0.596 45.644 45.100 -0.088 0.000 0.784 70 G HN 0.559 nan 8.290 nan 0.000 0.535 71 E N 0.119 120.239 120.200 -0.134 0.000 2.204 71 E HA -0.039 4.265 4.350 -0.078 0.000 0.195 71 E C 2.397 178.936 176.600 -0.101 0.000 0.990 71 E CA 0.593 56.934 56.400 -0.098 0.000 0.821 71 E CB -0.072 29.571 29.700 -0.096 0.000 0.750 71 E HN 0.411 nan 8.360 nan 0.000 0.477 72 G N -0.108 108.600 108.800 -0.154 0.000 3.189 72 G HA2 0.199 4.112 3.960 -0.078 0.000 0.225 72 G HA3 0.199 4.112 3.960 -0.078 0.000 0.225 72 G C 0.955 175.796 174.900 -0.098 0.000 1.159 72 G CA 0.085 45.112 45.100 -0.121 0.000 0.763 72 G HN 0.311 nan 8.290 nan 0.000 0.549 73 G N 0.543 109.286 108.800 -0.095 0.000 2.321 73 G HA2 -0.276 3.637 3.960 -0.078 0.000 0.287 73 G HA3 -0.276 3.637 3.960 -0.078 0.000 0.287 73 G C 0.647 175.513 174.900 -0.056 0.000 1.018 73 G CA 0.584 45.660 45.100 -0.040 0.000 0.855 73 G HN 0.550 nan 8.290 nan 0.000 0.507 74 E N -1.590 118.495 120.200 -0.192 0.000 2.465 74 E HA 0.114 4.417 4.350 -0.078 0.000 0.191 74 E C 1.738 178.224 176.600 -0.191 0.000 1.053 74 E CA -0.413 55.871 56.400 -0.193 0.000 0.869 74 E CB 0.053 29.613 29.700 -0.234 0.000 0.977 74 E HN 0.820 nan 8.360 nan 0.000 0.483 75 W N 1.359 122.643 121.300 -0.027 0.000 2.335 75 W HA -0.121 4.492 4.660 -0.078 0.000 0.311 75 W C -0.697 175.856 176.519 0.057 0.000 1.213 75 W CA 0.816 58.168 57.345 0.012 0.000 1.274 75 W CB -1.278 28.164 29.460 -0.030 0.000 1.148 75 W HN 0.188 nan 8.180 nan 0.000 0.498 76 P HA -0.208 nan 4.420 nan 0.000 0.215 76 P C 1.683 179.013 177.300 0.050 0.000 1.153 76 P CA 1.357 64.524 63.100 0.111 0.000 0.853 76 P CB -0.283 31.439 31.700 0.036 0.000 0.788 77 L N -1.335 119.904 121.223 0.027 0.000 1.994 77 L HA -0.123 4.170 4.340 -0.078 0.000 0.208 77 L C 2.268 179.187 176.870 0.081 0.000 1.071 77 L CA 1.802 56.639 54.840 -0.005 0.000 0.745 77 L CB -1.451 40.617 42.059 0.014 0.000 0.892 77 L HN -0.141 nan 8.230 nan 0.000 0.431 78 F N -0.431 119.557 119.950 0.064 0.000 2.134 78 F HA -0.216 4.265 4.527 -0.077 0.000 0.299 78 F C 2.018 177.999 175.800 0.302 0.000 1.097 78 F CA 1.858 59.986 58.000 0.213 0.000 1.264 78 F CB -0.168 38.873 39.000 0.068 0.000 1.001 78 F HN 0.067 nan 8.300 nan 0.000 0.479 79 L N -0.253 121.180 121.223 0.350 0.000 2.072 79 L HA -0.182 4.111 4.340 -0.078 0.000 0.205 79 L C 2.026 178.930 176.870 0.056 0.000 1.079 79 L CA 1.268 56.255 54.840 0.244 0.000 0.752 79 L CB -0.812 41.426 42.059 0.298 0.000 0.906 79 L HN 0.052 nan 8.230 nan 0.000 0.436 80 D N -0.357 120.050 120.400 0.012 0.000 2.178 80 D HA -0.128 4.466 4.640 -0.078 0.000 0.202 80 D C 2.291 178.523 176.300 -0.113 0.000 0.974 80 D CA 0.917 54.889 54.000 -0.048 0.000 0.841 80 D CB -0.030 40.720 40.800 -0.083 0.000 0.953 80 D HN 0.095 nan 8.370 nan 0.000 0.478 81 V N -0.094 119.679 119.914 -0.235 0.000 2.323 81 V HA -0.155 3.918 4.120 -0.078 0.000 0.244 81 V C 1.706 177.466 176.094 -0.557 0.000 1.041 81 V CA 1.299 63.297 62.300 -0.503 0.000 1.025 81 V CB -0.331 30.994 31.823 -0.830 0.000 0.656 81 V HN 0.077 nan 8.190 nan 0.000 0.451 82 F N -1.754 118.064 119.950 -0.219 0.000 2.731 82 F HA 0.303 4.785 4.527 -0.075 0.000 0.298 82 F C 1.699 177.501 175.800 0.002 0.000 1.106 82 F CA 0.330 58.236 58.000 -0.157 0.000 1.329 82 F CB 0.271 38.972 39.000 -0.497 0.000 1.100 82 F HN 0.036 nan 8.300 nan 0.000 0.592 83 I N -1.188 119.443 120.570 0.101 0.000 4.033 83 I HA 0.010 4.133 4.170 -0.078 0.000 0.296 83 I C 2.127 178.188 176.117 -0.093 0.000 1.210 83 I CA 0.471 61.779 61.300 0.012 0.000 1.341 83 I CB -0.861 37.192 38.000 0.088 0.000 1.369 83 I HN 0.037 nan 8.210 nan 0.000 0.453 84 E N 1.463 121.655 120.200 -0.014 0.000 2.130 84 E HA -0.301 4.002 4.350 -0.078 0.000 0.196 84 E C 2.130 178.720 176.600 -0.016 0.000 0.998 84 E CA 2.061 58.454 56.400 -0.012 0.000 0.806 84 E CB -0.146 29.562 29.700 0.013 0.000 0.738 84 E HN 0.722 nan 8.360 nan 0.000 0.459 85 H N -1.317 117.752 119.070 -0.002 0.000 2.422 85 H HA 0.009 4.519 4.556 -0.077 0.000 0.298 85 H C 1.979 177.318 175.328 0.018 0.000 1.098 85 H CA 1.664 57.715 56.048 0.004 0.000 1.315 85 H CB -0.299 29.460 29.762 -0.005 0.000 1.382 85 H HN -0.051 nan 8.280 nan 0.000 0.523 86 S N 0.076 115.467 115.700 -0.516 0.000 2.414 86 S HA -0.038 4.385 4.470 -0.078 0.000 0.227 86 S C 2.208 176.745 174.600 -0.104 0.000 1.022 86 S CA 0.768 58.799 58.200 -0.282 0.000 0.958 86 S CB -0.037 62.971 63.200 -0.320 0.000 0.797 86 S HN 0.308 nan 8.310 nan 0.000 0.493 87 V N 2.002 121.863 119.914 -0.087 0.000 2.427 87 V HA -0.080 3.993 4.120 -0.078 0.000 0.248 87 V C 2.618 178.708 176.094 -0.007 0.000 1.051 87 V CA 1.436 63.716 62.300 -0.033 0.000 1.048 87 V CB -0.457 31.352 31.823 -0.023 0.000 0.666 87 V HN 0.416 nan 8.190 nan 0.000 0.456 88 E N 0.569 120.773 120.200 0.007 0.000 2.152 88 E HA -0.228 4.076 4.350 -0.078 0.000 0.192 88 E C 2.200 178.820 176.600 0.034 0.000 0.983 88 E CA 1.252 57.669 56.400 0.028 0.000 0.818 88 E CB 0.063 29.791 29.700 0.047 0.000 0.758 88 E HN 0.742 nan 8.360 nan 0.000 0.467 89 E N 0.003 120.225 120.200 0.036 0.000 2.085 89 E HA -0.149 4.154 4.350 -0.078 0.000 0.194 89 E C 2.141 178.758 176.600 0.028 0.000 0.994 89 E CA 1.348 57.774 56.400 0.042 0.000 0.801 89 E CB 0.169 29.901 29.700 0.052 0.000 0.743 89 E HN 0.076 nan 8.360 nan 0.000 0.453 90 V N 1.214 121.136 119.914 0.014 0.000 2.255 90 V HA -0.281 3.792 4.120 -0.078 0.000 0.247 90 V C 2.465 178.569 176.094 0.017 0.000 1.051 90 V CA 1.801 64.108 62.300 0.012 0.000 1.018 90 V CB -0.598 31.228 31.823 0.004 0.000 0.641 90 V HN 0.372 nan 8.190 nan 0.000 0.445 91 L N 0.892 122.125 121.223 0.017 0.000 2.083 91 L HA -0.073 4.220 4.340 -0.078 0.000 0.209 91 L C 2.377 179.263 176.870 0.027 0.000 1.083 91 L CA 2.259 57.111 54.840 0.020 0.000 0.752 91 L CB -0.892 41.178 42.059 0.019 0.000 0.899 91 L HN 0.228 nan 8.230 nan 0.000 0.433 92 A N -0.475 122.364 122.820 0.032 0.000 2.019 92 A HA -0.200 4.074 4.320 -0.078 0.000 0.219 92 A C 2.357 179.962 177.584 0.035 0.000 1.164 92 A CA 1.558 53.618 52.037 0.039 0.000 0.644 92 A CB -0.545 18.483 19.000 0.046 0.000 0.805 92 A HN 0.534 nan 8.150 nan 0.000 0.449 93 R N 0.239 120.757 120.500 0.030 0.000 2.148 93 R HA -0.085 4.209 4.340 -0.078 0.000 0.227 93 R C 2.185 178.499 176.300 0.024 0.000 1.103 93 R CA 1.479 57.595 56.100 0.026 0.000 0.983 93 R CB -0.255 30.058 30.300 0.022 0.000 0.874 93 R HN 0.678 nan 8.270 nan 0.000 0.451 94 S N -0.105 115.609 115.700 0.024 0.000 2.593 94 S HA 0.116 4.539 4.470 -0.078 0.000 0.217 94 S C 0.563 175.178 174.600 0.025 0.000 0.966 94 S CA -0.292 57.921 58.200 0.022 0.000 0.914 94 S CB 0.245 63.457 63.200 0.019 0.000 0.776 94 S HN 0.087 nan 8.310 nan 0.000 0.523 95 R N -0.163 120.355 120.500 0.030 0.000 2.599 95 R HA 0.647 4.941 4.340 -0.078 0.000 0.295 95 R C 0.516 176.839 176.300 0.038 0.000 0.963 95 R CA 0.023 56.144 56.100 0.036 0.000 0.883 95 R CB 1.469 31.794 30.300 0.042 0.000 1.171 95 R HN 0.152 nan 8.270 nan 0.000 0.450 96 K N 1.461 121.883 120.400 0.037 0.000 2.354 96 K HA 0.196 4.470 4.320 -0.078 0.000 0.194 96 K C 0.910 177.537 176.600 0.044 0.000 1.038 96 K CA 0.681 56.990 56.287 0.036 0.000 1.052 96 K CB 0.575 33.092 32.500 0.028 0.000 0.861 96 K HN 0.743 nan 8.250 nan 0.000 0.535 97 G N 0.219 109.052 108.800 0.055 0.000 2.546 97 G HA2 0.313 4.226 3.960 -0.078 0.000 0.239 97 G HA3 0.313 4.226 3.960 -0.078 0.000 0.239 97 G C 0.169 175.126 174.900 0.095 0.000 1.476 97 G CA 0.275 45.418 45.100 0.072 0.000 1.064 97 G HN 0.252 nan 8.290 nan 0.000 0.561 98 T N 2.094 116.732 114.554 0.140 0.000 2.934 98 T HA 0.143 4.447 4.350 -0.078 0.000 0.306 98 T C 0.786 175.593 174.700 0.179 0.000 1.042 98 T CA -0.073 62.146 62.100 0.199 0.000 1.145 98 T CB 0.280 69.367 68.868 0.365 0.000 0.982 98 T HN 0.123 nan 8.240 nan 0.000 0.544 99 M N 3.056 122.758 119.600 0.171 0.000 2.251 99 M HA 0.170 4.604 4.480 -0.078 0.000 0.343 99 M C 1.116 177.494 176.300 0.131 0.000 1.245 99 M CA -0.136 55.243 55.300 0.131 0.000 1.061 99 M CB -0.545 32.128 32.600 0.122 0.000 1.723 99 M HN 0.787 nan 8.290 nan 0.000 0.449 100 G N 1.453 110.310 108.800 0.096 0.000 2.547 100 G HA2 0.552 4.465 3.960 -0.078 0.000 0.291 100 G HA3 0.552 4.465 3.960 -0.078 0.000 0.291 100 G C -0.587 174.353 174.900 0.067 0.000 1.211 100 G CA -0.331 44.814 45.100 0.075 0.000 0.950 100 G HN 0.700 nan 8.290 nan 0.000 0.504 101 S N -1.779 113.950 115.700 0.049 0.000 2.688 101 S HA 0.536 4.960 4.470 -0.078 0.000 0.275 101 S C -0.097 174.533 174.600 0.051 0.000 1.175 101 S CA -0.691 57.542 58.200 0.055 0.000 0.818 101 S CB 0.796 64.028 63.200 0.054 0.000 1.157 101 S HN 0.977 nan 8.310 nan 0.000 0.482 102 I N 0.552 121.159 120.570 0.061 0.000 2.892 102 I HA 0.326 4.449 4.170 -0.078 0.000 0.287 102 I C 1.251 177.429 176.117 0.102 0.000 1.205 102 I CA 0.074 61.413 61.300 0.065 0.000 1.409 102 I CB 0.451 38.485 38.000 0.057 0.000 1.367 102 I HN 0.942 nan 8.210 nan 0.000 0.597 103 E N 3.420 123.680 120.200 0.101 0.000 2.112 103 E HA 0.132 4.436 4.350 -0.078 0.000 0.190 103 E C 1.106 177.805 176.600 0.165 0.000 0.979 103 E CA 0.847 57.349 56.400 0.169 0.000 0.814 103 E CB -0.090 29.657 29.700 0.078 0.000 0.762 103 E HN 1.083 nan 8.360 nan 0.000 0.460 104 G N 0.659 109.495 108.800 0.060 0.000 2.796 104 G HA2 -0.219 3.694 3.960 -0.078 0.000 0.226 104 G HA3 -0.219 3.694 3.960 -0.078 0.000 0.226 104 G C -1.991 172.784 174.900 -0.208 0.000 1.381 104 G CA -0.081 44.982 45.100 -0.061 0.000 0.867 104 G HN 0.252 nan 8.290 nan 0.000 0.552 105 P HA 0.185 nan 4.420 nan 0.000 0.261 105 P C 0.359 177.177 177.300 -0.804 0.000 1.268 105 P CA 0.791 63.509 63.100 -0.637 0.000 0.833 105 P CB 0.042 31.292 31.700 -0.750 0.000 1.231 106 Y N -1.765 118.232 120.300 -0.505 0.000 2.555 106 Y HA 0.203 4.707 4.550 -0.077 0.000 0.259 106 Y C 0.901 176.542 175.900 -0.433 0.000 1.179 106 Y CA -1.151 56.487 58.100 -0.769 0.000 1.230 106 Y CB -0.172 37.534 38.460 -1.257 0.000 1.146 106 Y HN -0.153 nan 8.280 nan 0.000 0.526 107 Y N 2.376 122.394 120.300 -0.469 0.000 2.425 107 Y HA 0.387 4.889 4.550 -0.079 0.000 0.331 107 Y C -0.485 175.123 175.900 -0.488 0.000 1.157 107 Y CA -1.061 56.437 58.100 -1.004 0.000 1.372 107 Y CB 0.250 38.225 38.460 -0.807 0.000 1.253 107 Y HN 0.018 nan 8.280 nan 0.000 0.536 108 I N 6.223 126.158 120.570 -1.059 0.000 2.466 108 I HA 0.228 4.352 4.170 -0.078 0.000 0.289 108 I C -0.239 175.307 176.117 -0.952 0.000 1.026 108 I CA -0.810 60.055 61.300 -0.726 0.000 1.078 108 I CB 1.624 39.502 38.000 -0.202 0.000 1.249 108 I HN 0.590 nan 8.210 nan 0.000 0.429 109 E N 4.643 124.365 120.200 -0.797 0.000 2.408 109 E HA 0.017 4.321 4.350 -0.078 0.000 0.259 109 E C 0.429 176.921 176.600 -0.180 0.000 1.110 109 E CA 0.044 56.161 56.400 -0.472 0.000 0.929 109 E CB 0.377 29.947 29.700 -0.216 0.000 0.971 109 E HN 0.666 nan 8.360 nan 0.000 0.438 110 N N 0.879 119.490 118.700 -0.148 0.000 2.747 110 N HA -0.197 4.496 4.740 -0.078 0.000 0.249 110 N C -0.731 174.518 175.510 -0.436 0.000 1.107 110 N CA 0.160 53.106 53.050 -0.174 0.000 0.707 110 N CB -0.591 37.846 38.487 -0.083 0.000 1.054 110 N HN 0.458 nan 8.380 nan 0.000 0.555 111 S N -0.165 115.199 115.700 -0.559 0.000 2.568 111 S HA 0.326 4.749 4.470 -0.078 0.000 0.282 111 S C -2.314 171.828 174.600 -0.764 0.000 1.338 111 S CA -0.930 56.608 58.200 -1.102 0.000 1.045 111 S CB 1.133 64.018 63.200 -0.524 0.000 0.873 111 S HN 0.090 nan 8.310 nan 0.000 0.516 112 P HA 0.094 nan 4.420 nan 0.000 0.265 112 P C -0.242 176.902 177.300 -0.262 0.000 1.187 112 P CA 0.061 62.868 63.100 -0.489 0.000 0.766 112 P CB 0.248 31.678 31.700 -0.450 0.000 0.820 113 E N 1.940 122.039 120.200 -0.168 0.000 2.383 113 E HA 0.309 4.612 4.350 -0.078 0.000 0.264 113 E C -0.267 176.301 176.600 -0.055 0.000 1.050 113 E CA -0.230 56.115 56.400 -0.091 0.000 0.896 113 E CB 0.398 30.060 29.700 -0.063 0.000 0.982 113 E HN 0.350 nan 8.360 nan 0.000 0.424 114 L N 2.944 124.156 121.223 -0.018 0.000 2.350 114 L HA 0.484 4.777 4.340 -0.078 0.000 0.260 114 L C -2.413 174.476 176.870 0.033 0.000 1.015 114 L CA -2.480 52.367 54.840 0.010 0.000 0.821 114 L CB 1.925 44.001 42.059 0.028 0.000 1.370 114 L HN 0.320 nan 8.230 nan 0.000 0.416 115 P HA 0.093 nan 4.420 nan 0.000 0.274 115 P C 0.345 177.695 177.300 0.082 0.000 1.256 115 P CA -0.485 62.648 63.100 0.054 0.000 0.795 115 P CB 0.696 32.425 31.700 0.048 0.000 1.038 116 S N -0.535 115.220 115.700 0.091 0.000 2.447 116 S HA -0.110 4.314 4.470 -0.078 0.000 0.233 116 S C 0.691 175.382 174.600 0.151 0.000 1.006 116 S CA 0.870 59.150 58.200 0.132 0.000 0.957 116 S CB -0.492 62.781 63.200 0.121 0.000 0.773 116 S HN 0.442 nan 8.310 nan 0.000 0.507 117 K N 0.947 121.415 120.400 0.113 0.000 2.425 117 K HA 0.533 4.806 4.320 -0.078 0.000 0.259 117 K C -0.993 175.667 176.600 0.101 0.000 0.978 117 K CA -0.609 55.745 56.287 0.111 0.000 0.883 117 K CB 1.017 33.566 32.500 0.083 0.000 1.110 117 K HN 0.546 nan 8.250 nan 0.000 0.436 118 C N -0.194 119.176 119.300 0.117 0.000 3.320 118 C HA 0.671 5.084 4.460 -0.078 0.000 0.335 118 C C -0.868 174.184 174.990 0.104 0.000 1.430 118 C CA -0.803 58.274 59.018 0.098 0.000 1.271 118 C CB 1.400 29.197 27.740 0.094 0.000 1.609 118 C HN 0.659 nan 8.230 nan 0.000 0.457 119 T N 1.917 116.522 114.554 0.085 0.000 2.841 119 T HA 0.557 4.860 4.350 -0.078 0.000 0.283 119 T C -0.194 174.554 174.700 0.080 0.000 1.000 119 T CA -0.318 61.832 62.100 0.084 0.000 0.977 119 T CB 1.075 69.983 68.868 0.067 0.000 0.979 119 T HN 0.669 nan 8.240 nan 0.000 0.446 120 L N 4.033 125.310 121.223 0.091 0.000 2.461 120 L HA 0.252 4.545 4.340 -0.078 0.000 0.272 120 L C -1.891 175.019 176.870 0.068 0.000 1.197 120 L CA -1.851 53.038 54.840 0.083 0.000 0.836 120 L CB 0.114 42.230 42.059 0.095 0.000 1.105 120 L HN 0.356 nan 8.230 nan 0.000 0.477 121 P HA 0.067 nan 4.420 nan 0.000 0.264 121 P C -0.651 176.685 177.300 0.059 0.000 1.193 121 P CA 0.257 63.400 63.100 0.071 0.000 0.763 121 P CB 0.565 32.327 31.700 0.104 0.000 0.810 122 M N 0.554 120.184 119.600 0.051 0.000 2.773 122 M HA 0.569 5.002 4.480 -0.078 0.000 0.270 122 M C -1.100 175.223 176.300 0.038 0.000 1.238 122 M CA -1.151 54.173 55.300 0.040 0.000 0.832 122 M CB 2.321 34.943 32.600 0.036 0.000 1.672 122 M HN -0.044 nan 8.290 nan 0.000 0.480 123 R N 0.509 121.031 120.500 0.036 0.000 2.546 123 R HA 0.285 4.578 4.340 -0.078 0.000 0.266 123 R C 0.802 177.122 176.300 0.034 0.000 1.086 123 R CA -0.495 55.627 56.100 0.036 0.000 1.160 123 R CB 0.656 30.981 30.300 0.041 0.000 1.138 123 R HN 0.861 nan 8.270 nan 0.000 0.567 124 E N 1.221 121.440 120.200 0.031 0.000 2.070 124 E HA -0.283 4.020 4.350 -0.078 0.000 0.197 124 E C 1.169 177.787 176.600 0.029 0.000 1.004 124 E CA 1.791 58.207 56.400 0.028 0.000 0.805 124 E CB 0.202 29.916 29.700 0.024 0.000 0.744 124 E HN 0.460 nan 8.360 nan 0.000 0.451 125 E N 0.743 120.964 120.200 0.034 0.000 2.130 125 E HA -0.203 4.100 4.350 -0.078 0.000 0.196 125 E C 1.710 178.333 176.600 0.038 0.000 0.998 125 E CA 1.570 57.992 56.400 0.037 0.000 0.806 125 E CB -0.074 29.656 29.700 0.050 0.000 0.738 125 E HN 0.322 nan 8.360 nan 0.000 0.459 126 D N 0.408 120.832 120.400 0.040 0.000 2.219 126 D HA -0.125 4.468 4.640 -0.078 0.000 0.205 126 D C 1.247 177.565 176.300 0.030 0.000 0.970 126 D CA 0.723 54.746 54.000 0.037 0.000 0.851 126 D CB -0.122 40.701 40.800 0.038 0.000 0.943 126 D HN 0.326 nan 8.370 nan 0.000 0.488 127 E N 0.465 120.682 120.200 0.028 0.000 2.472 127 E HA -0.063 4.240 4.350 -0.078 0.000 0.200 127 E C 1.508 178.118 176.600 0.017 0.000 1.046 127 E CA 0.393 56.807 56.400 0.023 0.000 0.871 127 E CB 0.138 29.852 29.700 0.024 0.000 0.806 127 E HN 0.181 nan 8.360 nan 0.000 0.533 128 K N 0.202 120.613 120.400 0.017 0.000 2.459 128 K HA 0.037 4.311 4.320 -0.078 0.000 0.193 128 K C 0.210 176.814 176.600 0.006 0.000 1.030 128 K CA 0.135 56.429 56.287 0.012 0.000 1.026 128 K CB 0.476 32.984 32.500 0.015 0.000 0.809 128 K HN 0.035 nan 8.250 nan 0.000 0.504 129 I N 1.523 122.096 120.570 0.005 0.000 2.499 129 I HA 0.042 4.165 4.170 -0.078 0.000 0.296 129 I C 0.571 176.677 176.117 -0.018 0.000 0.992 129 I CA -0.408 60.887 61.300 -0.007 0.000 1.297 129 I CB 1.185 39.183 38.000 -0.005 0.000 1.410 129 I HN -0.101 nan 8.210 nan 0.000 0.507 130 T N 7.242 121.776 114.554 -0.034 0.000 2.831 130 T HA 0.095 4.399 4.350 -0.078 0.000 0.291 130 T C -2.214 172.450 174.700 -0.060 0.000 0.981 130 T CA -0.395 61.678 62.100 -0.045 0.000 1.174 130 T CB -0.254 68.578 68.868 -0.060 0.000 0.929 130 T HN 0.344 nan 8.240 nan 0.000 0.532 131 P HA 0.312 nan 4.420 nan 0.000 0.272 131 P C -0.824 176.409 177.300 -0.112 0.000 1.230 131 P CA -0.675 62.383 63.100 -0.069 0.000 0.788 131 P CB 0.493 32.150 31.700 -0.072 0.000 0.949 132 L N 3.092 124.259 121.223 -0.093 0.000 2.381 132 L HA 0.498 4.791 4.340 -0.078 0.000 0.274 132 L C -1.407 175.431 176.870 -0.054 0.000 0.988 132 L CA -0.507 54.279 54.840 -0.089 0.000 0.824 132 L CB 1.901 43.929 42.059 -0.052 0.000 1.263 132 L HN 0.021 nan 8.230 nan 0.000 0.410 133 V N 5.662 125.492 119.914 -0.140 0.000 2.350 133 V HA 0.410 4.484 4.120 -0.078 0.000 0.285 133 V C -0.787 175.400 176.094 0.156 0.000 1.014 133 V CA -0.381 61.884 62.300 -0.058 0.000 0.831 133 V CB 1.034 32.649 31.823 -0.347 0.000 1.000 133 V HN 0.644 nan 8.190 nan 0.000 0.433 134 F N 4.310 124.329 119.950 0.115 0.000 2.402 134 F HA 0.734 5.213 4.527 -0.080 0.000 0.355 134 F C 0.250 176.203 175.800 0.256 0.000 1.123 134 F CA 0.045 58.169 58.000 0.207 0.000 1.021 134 F CB 1.517 40.667 39.000 0.251 0.000 1.160 134 F HN 0.448 nan 8.300 nan 0.000 0.451 135 S N 3.303 118.808 115.700 -0.324 0.000 2.607 135 S HA 1.002 5.425 4.470 -0.078 0.000 0.303 135 S C -0.118 173.867 174.600 -1.024 0.000 1.086 135 S CA -0.299 57.540 58.200 -0.601 0.000 0.995 135 S CB 1.720 64.744 63.200 -0.293 0.000 1.084 135 S HN 1.182 nan 8.310 nan 0.000 0.507 136 G N 0.449 108.406 108.800 -1.405 0.000 2.336 136 G HA2 0.458 4.372 3.960 -0.078 0.000 0.286 136 G HA3 0.458 4.372 3.960 -0.078 0.000 0.286 136 G C -2.270 172.279 174.900 -0.586 0.000 1.269 136 G CA -0.609 43.995 45.100 -0.828 0.000 0.873 136 G HN 0.663 nan 8.290 nan 0.000 0.494 137 Q N -0.624 119.117 119.800 -0.099 0.000 2.315 137 Q HA 0.581 4.875 4.340 -0.078 0.000 0.273 137 Q C -1.302 174.837 176.000 0.233 0.000 1.053 137 Q CA -0.726 55.127 55.803 0.084 0.000 0.817 137 Q CB 2.707 31.437 28.738 -0.014 0.000 1.326 137 Q HN 0.585 nan 8.270 nan 0.000 0.423 138 V N 3.179 123.267 119.914 0.290 0.000 2.461 138 V HA 0.440 4.514 4.120 -0.078 0.000 0.275 138 V C 0.394 176.578 176.094 0.150 0.000 1.047 138 V CA 0.025 62.487 62.300 0.270 0.000 0.955 138 V CB 0.682 32.647 31.823 0.236 0.000 0.988 138 V HN 0.910 nan 8.190 nan 0.000 0.471 139 T N 0.542 115.171 114.554 0.124 0.000 2.907 139 T HA 0.641 4.945 4.350 -0.078 0.000 0.290 139 T C -0.578 174.162 174.700 0.067 0.000 1.066 139 T CA -0.853 61.290 62.100 0.071 0.000 1.012 139 T CB 2.128 71.017 68.868 0.034 0.000 1.184 139 T HN 0.652 nan 8.240 nan 0.000 0.522 140 D N 0.402 120.830 120.400 0.046 0.000 2.478 140 D HA 0.258 4.851 4.640 -0.078 0.000 0.274 140 D C 1.458 177.777 176.300 0.032 0.000 1.234 140 D CA -0.974 53.050 54.000 0.040 0.000 1.069 140 D CB 0.008 40.827 40.800 0.032 0.000 1.113 140 D HN 0.454 nan 8.370 nan 0.000 0.571 141 L N -0.902 120.337 121.223 0.028 0.000 2.275 141 L HA -0.066 4.228 4.340 -0.078 0.000 0.215 141 L C 1.252 178.130 176.870 0.013 0.000 1.119 141 L CA 1.128 55.981 54.840 0.022 0.000 0.790 141 L CB -0.371 41.701 42.059 0.022 0.000 0.919 141 L HN 0.344 nan 8.230 nan 0.000 0.443 142 D N -0.274 120.133 120.400 0.012 0.000 2.340 142 D HA 0.078 4.671 4.640 -0.078 0.000 0.220 142 D C 1.639 177.940 176.300 0.001 0.000 1.039 142 D CA 1.007 55.011 54.000 0.006 0.000 0.866 142 D CB 0.675 41.479 40.800 0.007 0.000 0.913 142 D HN 0.349 nan 8.370 nan 0.000 0.523 143 G N 1.042 109.843 108.800 0.003 0.000 2.157 143 G HA2 -0.266 3.648 3.960 -0.078 0.000 0.239 143 G HA3 -0.266 3.648 3.960 -0.078 0.000 0.239 143 G C -0.018 174.882 174.900 0.001 0.000 0.982 143 G CA -0.387 44.710 45.100 -0.005 0.000 0.650 143 G HN 0.334 nan 8.290 nan 0.000 0.527 144 N N 0.873 119.578 118.700 0.009 0.000 2.470 144 N HA 0.485 5.179 4.740 -0.078 0.000 0.268 144 N C 0.843 176.367 175.510 0.022 0.000 1.136 144 N CA 0.463 53.520 53.050 0.012 0.000 0.961 144 N CB 1.025 39.520 38.487 0.014 0.000 1.067 144 N HN 0.465 nan 8.380 nan 0.000 0.468 145 G N 1.829 110.641 108.800 0.021 0.000 2.305 145 G HA2 0.169 4.083 3.960 -0.078 0.000 0.243 145 G HA3 0.169 4.083 3.960 -0.078 0.000 0.243 145 G C -0.225 174.699 174.900 0.040 0.000 1.288 145 G CA -0.342 44.778 45.100 0.033 0.000 0.901 145 G HN 0.455 nan 8.290 nan 0.000 0.516 146 L N 2.279 123.535 121.223 0.056 0.000 2.264 146 L HA 0.518 4.811 4.340 -0.078 0.000 0.289 146 L C 0.906 177.810 176.870 0.056 0.000 1.044 146 L CA -0.793 54.079 54.840 0.053 0.000 0.807 146 L CB 1.390 43.485 42.059 0.059 0.000 1.192 146 L HN 0.608 nan 8.230 nan 0.000 0.425 147 A N 2.149 124.995 122.820 0.044 0.000 2.351 147 A HA 0.581 4.854 4.320 -0.078 0.000 0.257 147 A C 1.165 178.773 177.584 0.040 0.000 1.087 147 A CA 0.473 52.535 52.037 0.042 0.000 0.798 147 A CB 0.434 19.454 19.000 0.032 0.000 1.033 147 A HN 1.104 nan 8.150 nan 0.000 0.488 148 G N -0.872 107.952 108.800 0.039 0.000 2.148 148 G HA2 0.178 4.092 3.960 -0.078 0.000 0.254 148 G HA3 0.178 4.092 3.960 -0.078 0.000 0.254 148 G C 0.462 175.385 174.900 0.038 0.000 0.981 148 G CA 0.498 45.619 45.100 0.034 0.000 0.670 148 G HN 2.078 nan 8.290 nan 0.000 0.528 149 A N -0.340 122.510 122.820 0.052 0.000 2.316 149 A HA 0.785 5.058 4.320 -0.078 0.000 0.284 149 A C 0.368 177.979 177.584 0.045 0.000 1.115 149 A CA 0.078 52.147 52.037 0.053 0.000 0.812 149 A CB 0.741 19.790 19.000 0.081 0.000 1.064 149 A HN 0.443 nan 8.150 nan 0.000 0.489 150 K N 0.514 120.927 120.400 0.022 0.000 2.375 150 K HA 0.639 4.912 4.320 -0.078 0.000 0.249 150 K C -1.676 174.908 176.600 -0.028 0.000 0.942 150 K CA -0.763 55.530 56.287 0.010 0.000 0.806 150 K CB 2.570 35.076 32.500 0.009 0.000 1.227 150 K HN 0.319 nan 8.250 nan 0.000 0.430 151 V N 2.210 122.104 119.914 -0.034 0.000 2.380 151 V HA 0.203 4.276 4.120 -0.078 0.000 0.286 151 V C -0.758 175.333 176.094 -0.005 0.000 1.015 151 V CA -0.827 61.418 62.300 -0.092 0.000 0.834 151 V CB 1.270 32.989 31.823 -0.173 0.000 1.009 151 V HN 0.720 nan 8.190 nan 0.000 0.428 152 E N 4.104 124.336 120.200 0.054 0.000 2.174 152 E HA 0.553 4.857 4.350 -0.078 0.000 0.282 152 E C -1.019 175.766 176.600 0.308 0.000 0.992 152 E CA -0.663 55.849 56.400 0.188 0.000 0.803 152 E CB 2.271 32.133 29.700 0.271 0.000 1.090 152 E HN 0.407 nan 8.360 nan 0.000 0.396 153 L N 5.066 126.485 121.223 0.327 0.000 2.362 153 L HA 0.662 4.956 4.340 -0.078 0.000 0.271 153 L C -1.822 175.369 176.870 0.536 0.000 1.002 153 L CA -0.514 54.502 54.840 0.294 0.000 0.818 153 L CB 0.801 42.940 42.059 0.134 0.000 1.298 153 L HN 0.655 nan 8.230 nan 0.000 0.420 154 W N 4.411 125.847 121.300 0.227 0.000 3.213 154 W HA 0.780 5.397 4.660 -0.072 0.000 0.318 154 W C -1.515 175.223 176.519 0.365 0.000 1.248 154 W CA -0.600 56.886 57.345 0.235 0.000 1.187 154 W CB 0.658 30.277 29.460 0.266 0.000 1.403 154 W HN 0.956 nan 8.180 nan 0.000 0.556 155 H N 0.433 119.667 119.070 0.273 0.000 2.917 155 H HA 0.677 5.188 4.556 -0.074 0.000 0.299 155 H C -1.459 173.646 175.328 -0.372 0.000 1.418 155 H CA -0.754 55.290 56.048 -0.007 0.000 1.138 155 H CB 0.703 30.374 29.762 -0.152 0.000 1.830 155 H HN 1.008 nan 8.280 nan 0.000 0.514 156 A N 0.940 123.383 122.820 -0.629 0.000 2.304 156 A HA 0.375 4.648 4.320 -0.078 0.000 0.271 156 A C -0.146 177.312 177.584 -0.209 0.000 1.091 156 A CA 0.123 51.693 52.037 -0.779 0.000 0.812 156 A CB 0.093 18.645 19.000 -0.747 0.000 1.056 156 A HN 0.730 nan 8.150 nan 0.000 0.489 157 D N -0.342 119.973 120.400 -0.142 0.000 2.451 157 D HA 0.121 4.715 4.640 -0.078 0.000 0.259 157 D C 0.539 176.851 176.300 0.020 0.000 1.201 157 D CA -0.541 53.453 54.000 -0.011 0.000 1.028 157 D CB 0.228 41.052 40.800 0.041 0.000 1.095 157 D HN 0.408 nan 8.370 nan 0.000 0.539 158 N N -1.026 117.699 118.700 0.042 0.000 2.443 158 N HA -0.116 4.578 4.740 -0.078 0.000 0.184 158 N C 0.266 175.805 175.510 0.049 0.000 1.037 158 N CA 0.773 53.845 53.050 0.036 0.000 0.896 158 N CB -0.007 38.498 38.487 0.030 0.000 0.959 158 N HN 0.309 nan 8.380 nan 0.000 0.442 159 D N -1.009 119.438 120.400 0.078 0.000 2.340 159 D HA 0.134 4.727 4.640 -0.078 0.000 0.220 159 D C 0.978 177.172 176.300 -0.177 0.000 1.039 159 D CA 0.678 54.719 54.000 0.069 0.000 0.866 159 D CB -0.108 40.876 40.800 0.306 0.000 0.913 159 D HN 0.294 nan 8.370 nan 0.000 0.523 160 G N 0.665 109.386 108.800 -0.133 0.000 2.160 160 G HA2 -0.284 3.630 3.960 -0.078 0.000 0.244 160 G HA3 -0.284 3.630 3.960 -0.078 0.000 0.244 160 G C -0.301 174.427 174.900 -0.286 0.000 1.022 160 G CA -0.162 44.831 45.100 -0.179 0.000 0.741 160 G HN 0.334 nan 8.290 nan 0.000 0.508 161 Y N -1.364 118.987 120.300 0.085 0.000 2.446 161 Y HA 0.687 5.193 4.550 -0.074 0.000 0.338 161 Y C 0.291 176.127 175.900 -0.107 0.000 1.055 161 Y CA -1.286 56.865 58.100 0.085 0.000 1.101 161 Y CB 1.354 39.877 38.460 0.105 0.000 1.221 161 Y HN 0.134 nan 8.280 nan 0.000 0.460 162 Y N 0.606 120.967 120.300 0.101 0.000 2.360 162 Y HA 0.297 4.804 4.550 -0.071 0.000 0.337 162 Y C 0.396 176.345 175.900 0.082 0.000 1.039 162 Y CA -1.031 57.065 58.100 -0.007 0.000 1.109 162 Y CB 1.573 39.856 38.460 -0.294 0.000 1.201 162 Y HN 0.606 nan 8.280 nan 0.000 0.458 163 S N 2.139 117.952 115.700 0.188 0.000 2.563 163 S HA 0.013 4.436 4.470 -0.078 0.000 0.284 163 S C 0.227 174.861 174.600 0.055 0.000 1.331 163 S CA -0.104 58.124 58.200 0.048 0.000 1.047 163 S CB 0.646 63.839 63.200 -0.011 0.000 0.859 163 S HN 0.901 nan 8.310 nan 0.000 0.514 164 Q N -0.738 118.959 119.800 -0.172 0.000 2.324 164 Q HA -0.215 4.078 4.340 -0.078 0.000 0.200 164 Q C -0.426 175.233 176.000 -0.569 0.000 0.645 164 Q CA 1.845 57.413 55.803 -0.392 0.000 1.377 164 Q CB -1.780 26.642 28.738 -0.527 0.000 1.486 164 Q HN 0.874 nan 8.270 nan 0.000 0.796 165 F N -0.658 119.273 119.950 -0.032 0.000 2.815 165 F HA 0.585 5.066 4.527 -0.077 0.000 0.323 165 F C 0.284 176.108 175.800 0.040 0.000 1.151 165 F CA 0.207 58.233 58.000 0.042 0.000 1.191 165 F CB 1.696 40.757 39.000 0.102 0.000 1.069 165 F HN 0.093 nan 8.300 nan 0.000 0.514 166 A N 0.631 123.466 122.820 0.024 0.000 2.500 166 A HA 0.508 4.782 4.320 -0.078 0.000 0.288 166 A C -2.091 175.361 177.584 -0.221 0.000 1.045 166 A CA -0.890 51.083 52.037 -0.107 0.000 0.830 166 A CB 0.934 19.778 19.000 -0.260 0.000 1.337 166 A HN -0.059 nan 8.150 nan 0.000 0.400 167 P HA -0.219 nan 4.420 nan 0.000 0.219 167 P C 0.970 178.208 177.300 -0.104 0.000 1.146 167 P CA 1.723 64.763 63.100 -0.100 0.000 0.808 167 P CB -0.220 31.456 31.700 -0.040 0.000 0.779 168 H N -1.378 117.609 119.070 -0.137 0.000 2.555 168 H HA 0.168 4.676 4.556 -0.080 0.000 0.269 168 H C 0.609 175.881 175.328 -0.094 0.000 0.988 168 H CA -0.053 55.924 56.048 -0.118 0.000 1.178 168 H CB -0.646 29.031 29.762 -0.141 0.000 1.373 168 H HN 0.149 nan 8.280 nan 0.000 0.588 169 L N 2.503 123.466 121.223 -0.434 0.000 2.325 169 L HA 0.354 4.647 4.340 -0.078 0.000 0.279 169 L C -2.037 174.729 176.870 -0.174 0.000 1.054 169 L CA -2.212 52.455 54.840 -0.289 0.000 0.804 169 L CB 1.390 43.246 42.059 -0.339 0.000 1.200 169 L HN 0.005 nan 8.230 nan 0.000 0.436 170 P HA -0.026 nan 4.420 nan 0.000 0.268 170 P C 0.240 177.444 177.300 -0.160 0.000 1.208 170 P CA -0.236 62.805 63.100 -0.099 0.000 0.777 170 P CB 0.448 32.132 31.700 -0.027 0.000 0.875 171 E N 0.850 120.885 120.200 -0.276 0.000 2.347 171 E HA -0.143 4.161 4.350 -0.078 0.000 0.196 171 E C 0.218 176.454 176.600 -0.607 0.000 1.008 171 E CA 0.871 56.947 56.400 -0.540 0.000 0.852 171 E CB -0.280 28.958 29.700 -0.769 0.000 0.783 171 E HN 0.551 nan 8.360 nan 0.000 0.505 172 W N 1.653 122.933 121.300 -0.035 0.000 2.771 172 W HA 0.306 4.917 4.660 -0.081 0.000 0.412 172 W C 0.205 176.716 176.519 -0.013 0.000 0.965 172 W CA -1.040 56.292 57.345 -0.021 0.000 2.045 172 W CB 0.344 29.792 29.460 -0.020 0.000 1.176 172 W HN -0.092 nan 8.180 nan 0.000 0.634 173 N N 2.337 121.109 118.700 0.120 0.000 2.411 173 N HA -0.027 4.667 4.740 -0.078 0.000 0.265 173 N C 0.640 176.180 175.510 0.050 0.000 1.266 173 N CA 0.710 53.799 53.050 0.065 0.000 0.889 173 N CB 0.339 38.826 38.487 0.001 0.000 1.069 173 N HN 0.248 nan 8.380 nan 0.000 0.476 174 L N 1.307 122.538 121.223 0.012 0.000 3.608 174 L HA -0.292 4.002 4.340 -0.078 0.000 0.422 174 L C -0.413 176.472 176.870 0.025 0.000 1.260 174 L CA 0.690 55.463 54.840 -0.113 0.000 0.889 174 L CB -1.341 40.463 42.059 -0.425 0.000 1.821 174 L HN 0.648 nan 8.230 nan 0.000 0.884 175 R N -0.454 120.144 120.500 0.163 0.000 2.651 175 R HA 0.824 5.117 4.340 -0.078 0.000 0.278 175 R C 0.101 176.488 176.300 0.146 0.000 1.010 175 R CA -0.206 56.048 56.100 0.257 0.000 0.896 175 R CB 2.262 32.813 30.300 0.419 0.000 1.211 175 R HN 0.131 nan 8.270 nan 0.000 0.456 176 G N 0.205 109.073 108.800 0.112 0.000 2.601 176 G HA2 0.356 4.269 3.960 -0.078 0.000 0.291 176 G HA3 0.356 4.269 3.960 -0.078 0.000 0.291 176 G C -1.392 173.516 174.900 0.012 0.000 1.456 176 G CA -0.444 44.656 45.100 0.001 0.000 0.804 176 G HN 0.292 nan 8.290 nan 0.000 0.499 177 T N 1.426 115.951 114.554 -0.049 0.000 2.821 177 T HA 0.426 4.729 4.350 -0.078 0.000 0.307 177 T C -0.139 174.562 174.700 0.001 0.000 1.034 177 T CA -0.122 61.968 62.100 -0.016 0.000 0.953 177 T CB 0.632 69.468 68.868 -0.054 0.000 0.968 177 T HN 0.329 nan 8.240 nan 0.000 0.462 178 I N 4.717 125.304 120.570 0.029 0.000 2.379 178 I HA 0.183 4.306 4.170 -0.078 0.000 0.290 178 I C 0.293 176.439 176.117 0.049 0.000 1.063 178 I CA -0.493 60.837 61.300 0.050 0.000 1.351 178 I CB 0.390 38.437 38.000 0.078 0.000 1.410 178 I HN 0.468 nan 8.210 nan 0.000 0.505 179 I N 6.543 127.144 120.570 0.050 0.000 2.363 179 I HA 0.280 4.403 4.170 -0.078 0.000 0.292 179 I C 0.937 177.105 176.117 0.085 0.000 1.075 179 I CA -0.175 61.157 61.300 0.054 0.000 1.333 179 I CB -0.279 37.743 38.000 0.036 0.000 1.415 179 I HN 0.590 nan 8.210 nan 0.000 0.502 180 A N 6.323 129.204 122.820 0.102 0.000 2.346 180 A HA 0.330 4.603 4.320 -0.078 0.000 0.252 180 A C 0.449 178.093 177.584 0.102 0.000 1.089 180 A CA -0.483 51.639 52.037 0.142 0.000 0.797 180 A CB 0.316 19.424 19.000 0.180 0.000 1.047 180 A HN 0.773 nan 8.150 nan 0.000 0.494 181 D N -0.229 120.231 120.400 0.100 0.000 2.447 181 D HA 0.376 4.970 4.640 -0.078 0.000 0.265 181 D C 1.193 177.527 176.300 0.056 0.000 1.250 181 D CA 0.345 54.386 54.000 0.068 0.000 1.046 181 D CB -0.099 40.736 40.800 0.057 0.000 1.095 181 D HN 0.576 nan 8.370 nan 0.000 0.555 182 E N -1.467 118.758 120.200 0.041 0.000 2.333 182 E HA -0.046 4.257 4.350 -0.078 0.000 0.198 182 E C 1.849 178.470 176.600 0.035 0.000 1.007 182 E CA 2.034 58.455 56.400 0.035 0.000 0.845 182 E CB -1.280 28.435 29.700 0.026 0.000 0.766 182 E HN 0.730 nan 8.360 nan 0.000 0.507 183 E N -1.037 119.185 120.200 0.036 0.000 2.472 183 E HA 0.420 4.723 4.350 -0.078 0.000 0.196 183 E C 1.755 178.386 176.600 0.052 0.000 1.033 183 E CA 0.934 57.354 56.400 0.034 0.000 0.886 183 E CB -0.369 29.343 29.700 0.019 0.000 0.944 183 E HN 1.496 nan 8.360 nan 0.000 0.492 184 G N 0.456 109.301 108.800 0.074 0.000 2.131 184 G HA2 -0.237 3.676 3.960 -0.078 0.000 0.223 184 G HA3 -0.237 3.676 3.960 -0.078 0.000 0.223 184 G C 0.442 175.436 174.900 0.157 0.000 0.990 184 G CA 0.159 45.329 45.100 0.116 0.000 0.671 184 G HN 0.483 nan 8.290 nan 0.000 0.521 185 R N -0.517 120.048 120.500 0.107 0.000 2.500 185 R HA 0.655 4.948 4.340 -0.078 0.000 0.275 185 R C 0.034 176.425 176.300 0.150 0.000 1.051 185 R CA -0.302 55.837 56.100 0.064 0.000 1.088 185 R CB 0.690 30.982 30.300 -0.013 0.000 1.063 185 R HN 0.611 nan 8.270 nan 0.000 0.511 186 Y N -1.996 118.341 120.300 0.063 0.000 2.562 186 Y HA 0.493 4.995 4.550 -0.081 0.000 0.345 186 Y C -1.170 174.775 175.900 0.076 0.000 1.045 186 Y CA -1.188 56.967 58.100 0.091 0.000 1.028 186 Y CB 1.813 40.364 38.460 0.152 0.000 1.297 186 Y HN 0.510 nan 8.280 nan 0.000 0.463 187 E N 3.605 123.929 120.200 0.207 0.000 2.343 187 E HA 0.492 4.795 4.350 -0.078 0.000 0.260 187 E C -2.033 174.732 176.600 0.276 0.000 0.908 187 E CA -0.478 56.015 56.400 0.155 0.000 0.814 187 E CB 1.257 31.002 29.700 0.075 0.000 1.302 187 E HN 0.818 nan 8.360 nan 0.000 0.408 188 I N 3.145 123.949 120.570 0.390 0.000 2.436 188 I HA 0.281 4.404 4.170 -0.078 0.000 0.289 188 I C -0.255 176.020 176.117 0.262 0.000 1.010 188 I CA -0.625 60.880 61.300 0.343 0.000 1.098 188 I CB 2.248 40.508 38.000 0.433 0.000 1.266 188 I HN 0.322 nan 8.210 nan 0.000 0.434 189 T N 4.088 118.744 114.554 0.171 0.000 2.767 189 T HA 0.483 4.787 4.350 -0.078 0.000 0.284 189 T C -0.043 174.723 174.700 0.111 0.000 0.973 189 T CA -0.284 61.882 62.100 0.110 0.000 0.996 189 T CB 1.711 70.621 68.868 0.070 0.000 0.927 189 T HN 0.714 nan 8.240 nan 0.000 0.456 190 T N 1.760 116.371 114.554 0.095 0.000 2.590 190 T HA 0.725 5.029 4.350 -0.078 0.000 0.282 190 T C -1.104 173.638 174.700 0.071 0.000 0.989 190 T CA -0.832 61.340 62.100 0.119 0.000 1.091 190 T CB 0.586 69.591 68.868 0.228 0.000 1.460 190 T HN 0.619 nan 8.240 nan 0.000 0.499 191 I N 0.563 121.199 120.570 0.109 0.000 2.707 191 I HA 0.746 4.869 4.170 -0.078 0.000 0.309 191 I C -0.354 175.723 176.117 -0.067 0.000 1.001 191 I CA -1.105 60.215 61.300 0.033 0.000 1.129 191 I CB 1.598 39.632 38.000 0.057 0.000 1.308 191 I HN 0.470 nan 8.210 nan 0.000 0.466 192 Q N 5.535 125.246 119.800 -0.147 0.000 2.263 192 Q HA 0.360 4.653 4.340 -0.078 0.000 0.270 192 Q C -2.442 173.367 176.000 -0.318 0.000 1.104 192 Q CA -1.316 54.298 55.803 -0.315 0.000 0.909 192 Q CB 0.341 28.903 28.738 -0.293 0.000 1.214 192 Q HN 0.431 nan 8.270 nan 0.000 0.400 193 P HA 0.218 nan 4.420 nan 0.000 0.269 193 P C -1.444 175.732 177.300 -0.206 0.000 1.215 193 P CA -0.103 62.840 63.100 -0.262 0.000 0.780 193 P CB 0.985 32.516 31.700 -0.282 0.000 0.898 194 A N 2.648 125.429 122.820 -0.064 0.000 2.386 194 A HA 0.754 5.027 4.320 -0.078 0.000 0.308 194 A C -2.640 175.036 177.584 0.152 0.000 1.128 194 A CA -2.007 50.040 52.037 0.017 0.000 0.789 194 A CB 0.001 19.012 19.000 0.018 0.000 1.325 194 A HN 0.329 nan 8.150 nan 0.000 0.437 195 P HA 0.103 nan 4.420 nan 0.000 0.266 195 P C -1.341 176.295 177.300 0.560 0.000 1.193 195 P CA 0.701 64.078 63.100 0.462 0.000 0.770 195 P CB 0.058 32.043 31.700 0.476 0.000 0.836 196 Y N 2.072 122.638 120.300 0.444 0.000 2.328 196 Y HA 0.290 4.789 4.550 -0.085 0.000 0.337 196 Y C 0.236 176.142 175.900 0.010 0.000 0.966 196 Y CA -0.626 57.623 58.100 0.248 0.000 1.136 196 Y CB 1.245 39.894 38.460 0.314 0.000 1.170 196 Y HN 0.286 nan 8.280 nan 0.000 0.470 197 Q N 7.278 126.439 119.800 -1.065 0.000 2.279 197 Q HA 0.364 4.657 4.340 -0.078 0.000 0.256 197 Q C -0.103 175.207 176.000 -1.151 0.000 0.937 197 Q CA -0.740 54.150 55.803 -1.522 0.000 0.933 197 Q CB 0.645 28.317 28.738 -1.776 0.000 1.189 197 Q HN 0.848 nan 8.270 nan 0.000 0.417 198 I N 1.923 122.114 120.570 -0.632 0.000 2.813 198 I HA 0.279 4.402 4.170 -0.078 0.000 0.287 198 I C -2.180 173.793 176.117 -0.241 0.000 1.196 198 I CA -1.949 59.204 61.300 -0.245 0.000 1.421 198 I CB 0.308 38.290 38.000 -0.029 0.000 1.365 198 I HN 0.472 nan 8.210 nan 0.000 0.591 199 P HA -0.012 nan 4.420 nan 0.000 0.260 199 P C 0.161 177.449 177.300 -0.021 0.000 1.172 199 P CA 0.369 63.459 63.100 -0.016 0.000 0.760 199 P CB 0.424 32.179 31.700 0.091 0.000 0.773 200 T N -2.288 112.242 114.554 -0.040 0.000 3.091 200 T HA 0.044 4.347 4.350 -0.078 0.000 0.277 200 T C 0.773 175.487 174.700 0.023 0.000 0.996 200 T CA -0.207 61.889 62.100 -0.007 0.000 0.897 200 T CB -0.319 68.522 68.868 -0.045 0.000 1.109 200 T HN 0.267 nan 8.240 nan 0.000 0.534 201 D N 1.526 121.941 120.400 0.024 0.000 2.378 201 D HA 0.190 4.783 4.640 -0.078 0.000 0.227 201 D C 1.026 177.347 176.300 0.034 0.000 1.012 201 D CA 0.119 54.137 54.000 0.031 0.000 0.905 201 D CB -0.310 40.509 40.800 0.032 0.000 0.895 201 D HN 0.570 nan 8.370 nan 0.000 0.532 202 G N -0.279 108.546 108.800 0.043 0.000 3.175 202 G HA2 0.436 4.349 3.960 -0.078 0.000 0.255 202 G HA3 0.436 4.349 3.960 -0.078 0.000 0.255 202 G C -2.046 172.893 174.900 0.064 0.000 1.352 202 G CA -1.296 43.820 45.100 0.027 0.000 1.037 202 G HN -0.210 nan 8.290 nan 0.000 0.556 203 P HA -0.041 nan 4.420 nan 0.000 0.216 203 P C 1.922 179.435 177.300 0.354 0.000 1.150 203 P CA 1.789 64.931 63.100 0.070 0.000 0.837 203 P CB 0.081 31.543 31.700 -0.397 0.000 0.786 204 T N -1.049 113.660 114.554 0.259 0.000 2.737 204 T HA -0.087 4.216 4.350 -0.078 0.000 0.265 204 T C 2.060 177.035 174.700 0.458 0.000 1.038 204 T CA 1.769 64.170 62.100 0.502 0.000 1.144 204 T CB -1.362 67.756 68.868 0.418 0.000 0.866 204 T HN 0.172 nan 8.240 nan 0.000 0.434 205 G N 0.703 109.660 108.800 0.262 0.000 2.440 205 G HA2 -0.290 3.623 3.960 -0.078 0.000 0.218 205 G HA3 -0.290 3.623 3.960 -0.078 0.000 0.218 205 G C 1.464 176.472 174.900 0.180 0.000 1.154 205 G CA 0.995 46.197 45.100 0.171 0.000 0.767 205 G HN 0.481 nan 8.290 nan 0.000 0.552 206 Q N -0.919 119.010 119.800 0.216 0.000 2.061 206 Q HA -0.171 4.122 4.340 -0.078 0.000 0.204 206 Q C 2.221 178.341 176.000 0.199 0.000 0.984 206 Q CA 1.556 57.477 55.803 0.197 0.000 0.846 206 Q CB -0.293 28.592 28.738 0.244 0.000 0.902 206 Q HN 0.470 nan 8.270 nan 0.000 0.421 207 F N 0.855 120.879 119.950 0.123 0.000 2.091 207 F HA -0.252 4.228 4.527 -0.078 0.000 0.299 207 F C 1.782 177.563 175.800 -0.031 0.000 1.103 207 F CA 1.625 59.596 58.000 -0.049 0.000 1.228 207 F CB -0.330 38.693 39.000 0.038 0.000 0.984 207 F HN 0.065 nan 8.300 nan 0.000 0.477 208 I N -0.072 120.490 120.570 -0.014 0.000 2.202 208 I HA -0.242 3.881 4.170 -0.078 0.000 0.242 208 I C 2.405 178.453 176.117 -0.116 0.000 1.091 208 I CA 1.629 62.850 61.300 -0.132 0.000 1.368 208 I CB -0.571 37.465 38.000 0.061 0.000 1.058 208 I HN 0.152 nan 8.210 nan 0.000 0.410 209 E N 1.752 121.935 120.200 -0.028 0.000 2.058 209 E HA -0.238 4.066 4.350 -0.078 0.000 0.194 209 E C 2.104 178.674 176.600 -0.050 0.000 0.997 209 E CA 1.921 58.312 56.400 -0.015 0.000 0.801 209 E CB -0.299 29.414 29.700 0.022 0.000 0.746 209 E HN 0.397 nan 8.360 nan 0.000 0.450 210 A N 0.414 123.190 122.820 -0.073 0.000 2.076 210 A HA -0.223 4.051 4.320 -0.078 0.000 0.220 210 A C 1.827 179.327 177.584 -0.140 0.000 1.160 210 A CA 1.902 53.883 52.037 -0.094 0.000 0.653 210 A CB -0.601 18.341 19.000 -0.097 0.000 0.801 210 A HN 0.561 nan 8.150 nan 0.000 0.455 211 Q N -2.048 117.630 119.800 -0.204 0.000 2.155 211 Q HA 0.201 4.494 4.340 -0.078 0.000 0.220 211 Q C -0.356 175.568 176.000 -0.127 0.000 0.819 211 Q CA -0.178 55.504 55.803 -0.201 0.000 1.032 211 Q CB 0.005 28.544 28.738 -0.332 0.000 1.151 211 Q HN 0.338 nan 8.270 nan 0.000 0.487 212 N N 0.549 119.201 118.700 -0.079 0.000 2.735 212 N HA -0.149 4.544 4.740 -0.078 0.000 0.248 212 N C 0.075 175.584 175.510 -0.002 0.000 1.083 212 N CA 1.236 54.274 53.050 -0.020 0.000 0.703 212 N CB -1.377 37.108 38.487 -0.003 0.000 1.005 212 N HN 0.666 nan 8.380 nan 0.000 0.550 213 G N -0.753 108.020 108.800 -0.046 0.000 2.510 213 G HA2 0.462 4.375 3.960 -0.078 0.000 0.280 213 G HA3 0.462 4.375 3.960 -0.078 0.000 0.280 213 G C -0.133 174.797 174.900 0.049 0.000 1.386 213 G CA -0.284 44.793 45.100 -0.039 0.000 1.047 213 G HN 0.548 nan 8.290 nan 0.000 0.527 214 H N -1.723 117.370 119.070 0.038 0.000 2.768 214 H HA 0.505 5.016 4.556 -0.074 0.000 0.371 214 H C -2.577 172.704 175.328 -0.078 0.000 1.151 214 H CA -2.088 53.975 56.048 0.024 0.000 1.165 214 H CB 2.678 32.488 29.762 0.081 0.000 1.722 214 H HN 0.274 nan 8.280 nan 0.000 0.543 215 P HA 0.165 nan 4.420 nan 0.000 0.248 215 P C -1.156 175.876 177.300 -0.447 0.000 1.708 215 P CA -0.174 62.776 63.100 -0.251 0.000 1.062 215 P CB -0.502 31.011 31.700 -0.311 0.000 1.562 216 W N 0.961 122.115 121.300 -0.244 0.000 2.551 216 W HA 0.458 5.080 4.660 -0.064 0.000 0.330 216 W C 0.722 177.077 176.519 -0.273 0.000 1.063 216 W CA -0.606 56.404 57.345 -0.560 0.000 1.222 216 W CB 1.616 29.990 29.460 -1.810 0.000 1.349 216 W HN -0.273 nan 8.180 nan 0.000 0.536 217 R N 3.213 123.829 120.500 0.193 0.000 2.664 217 R HA 0.429 4.723 4.340 -0.078 0.000 0.286 217 R C -2.256 174.330 176.300 0.476 0.000 0.967 217 R CA -1.843 54.435 56.100 0.297 0.000 0.933 217 R CB 1.279 31.777 30.300 0.330 0.000 1.146 217 R HN 0.124 nan 8.270 nan 0.000 0.468 218 P HA -0.035 nan 4.420 nan 0.000 0.270 218 P C -0.566 177.118 177.300 0.640 0.000 1.227 218 P CA -0.141 63.282 63.100 0.538 0.000 0.788 218 P CB 0.445 32.371 31.700 0.377 0.000 0.926 219 A N 2.423 125.555 122.820 0.520 0.000 2.546 219 A HA 0.244 4.518 4.320 -0.078 0.000 0.243 219 A C 0.626 178.510 177.584 0.499 0.000 1.063 219 A CA 0.454 52.742 52.037 0.418 0.000 0.757 219 A CB -0.748 18.424 19.000 0.286 0.000 0.991 219 A HN 0.854 nan 8.150 nan 0.000 0.503 220 H N 0.358 119.533 119.070 0.175 0.000 3.064 220 H HA 0.527 5.037 4.556 -0.077 0.000 0.352 220 H C -1.894 173.275 175.328 -0.266 0.000 1.260 220 H CA -1.081 54.868 56.048 -0.165 0.000 1.160 220 H CB 0.393 29.916 29.762 -0.399 0.000 1.879 220 H HN 0.481 nan 8.280 nan 0.000 0.544 221 L N 2.355 123.337 121.223 -0.402 0.000 2.343 221 L HA 0.348 4.641 4.340 -0.078 0.000 0.275 221 L C 0.276 176.801 176.870 -0.576 0.000 1.056 221 L CA -0.756 53.819 54.840 -0.442 0.000 0.804 221 L CB 1.012 42.779 42.059 -0.486 0.000 1.203 221 L HN 0.518 nan 8.230 nan 0.000 0.440 222 H N 3.370 122.092 119.070 -0.580 0.000 2.472 222 H HA 0.657 5.167 4.556 -0.076 0.000 0.338 222 H C -0.913 173.911 175.328 -0.840 0.000 1.133 222 H CA -0.506 54.968 56.048 -0.957 0.000 1.216 222 H CB 2.197 30.635 29.762 -2.207 0.000 1.497 222 H HN 0.275 nan 8.280 nan 0.000 0.500 223 L N 3.229 124.171 121.223 -0.468 0.000 2.434 223 L HA 0.455 4.749 4.340 -0.078 0.000 0.260 223 L C -0.525 176.294 176.870 -0.086 0.000 0.983 223 L CA -0.322 54.386 54.840 -0.221 0.000 0.820 223 L CB 2.447 44.343 42.059 -0.271 0.000 1.361 223 L HN 0.458 nan 8.230 nan 0.000 0.410 224 I N 2.209 122.804 120.570 0.041 0.000 2.466 224 I HA 0.589 4.713 4.170 -0.078 0.000 0.289 224 I C -1.062 174.983 176.117 -0.120 0.000 1.026 224 I CA -0.803 60.479 61.300 -0.030 0.000 1.078 224 I CB 2.137 40.139 38.000 0.003 0.000 1.249 224 I HN 0.187 nan 8.210 nan 0.000 0.429 225 V N 5.040 124.834 119.914 -0.201 0.000 2.604 225 V HA 0.679 4.753 4.120 -0.078 0.000 0.305 225 V C -0.153 175.879 176.094 -0.103 0.000 1.043 225 V CA -0.373 61.786 62.300 -0.235 0.000 0.888 225 V CB 1.919 33.453 31.823 -0.483 0.000 0.995 225 V HN 0.887 nan 8.190 nan 0.000 0.429 226 S N 2.693 118.361 115.700 -0.054 0.000 2.685 226 S HA 1.021 5.445 4.470 -0.078 0.000 0.282 226 S C -0.734 173.871 174.600 0.007 0.000 1.159 226 S CA -0.266 57.925 58.200 -0.015 0.000 0.833 226 S CB 2.467 65.662 63.200 -0.008 0.000 1.151 226 S HN 1.970 nan 8.310 nan 0.000 0.485 227 A N 0.345 123.175 122.820 0.016 0.000 2.590 227 A HA 0.762 5.035 4.320 -0.078 0.000 0.294 227 A C -3.438 174.159 177.584 0.023 0.000 1.046 227 A CA -1.223 50.829 52.037 0.026 0.000 0.684 227 A CB 0.242 19.265 19.000 0.038 0.000 1.279 227 A HN 0.590 nan 8.150 nan 0.000 0.415 228 P HA 0.306 nan 4.420 nan 0.000 0.260 228 P C 1.066 178.378 177.300 0.019 0.000 1.185 228 P CA 2.394 65.505 63.100 0.019 0.000 0.763 228 P CB 0.445 32.156 31.700 0.019 0.000 0.776 229 G N 1.518 110.328 108.800 0.017 0.000 2.148 229 G HA2 -0.216 3.697 3.960 -0.078 0.000 0.254 229 G HA3 -0.216 3.697 3.960 -0.078 0.000 0.254 229 G C 0.072 174.984 174.900 0.019 0.000 0.981 229 G CA -0.088 45.022 45.100 0.017 0.000 0.670 229 G HN 0.487 nan 8.290 nan 0.000 0.528 230 K N 0.313 120.725 120.400 0.020 0.000 2.267 230 K HA 0.451 4.724 4.320 -0.078 0.000 0.246 230 K C -0.037 176.574 176.600 0.019 0.000 0.954 230 K CA -0.868 55.433 56.287 0.023 0.000 0.824 230 K CB 1.801 34.319 32.500 0.029 0.000 1.167 230 K HN 0.378 nan 8.250 nan 0.000 0.431 231 E N 1.410 121.623 120.200 0.020 0.000 2.257 231 E HA 0.098 4.401 4.350 -0.078 0.000 0.278 231 E C -0.663 175.946 176.600 0.015 0.000 1.049 231 E CA -0.030 56.380 56.400 0.017 0.000 0.876 231 E CB 0.669 30.381 29.700 0.020 0.000 1.035 231 E HN 0.371 nan 8.360 nan 0.000 0.419 232 S N 2.344 118.046 115.700 0.004 0.000 2.584 232 S HA 0.134 4.558 4.470 -0.078 0.000 0.270 232 S C -0.378 174.217 174.600 -0.007 0.000 1.346 232 S CA -0.658 57.537 58.200 -0.009 0.000 1.018 232 S CB 1.504 64.691 63.200 -0.021 0.000 0.899 232 S HN 0.466 nan 8.310 nan 0.000 0.542 233 V N 2.328 122.228 119.914 -0.023 0.000 2.604 233 V HA 0.568 4.641 4.120 -0.078 0.000 0.305 233 V C -0.526 175.543 176.094 -0.041 0.000 1.043 233 V CA -0.345 61.950 62.300 -0.009 0.000 0.888 233 V CB 2.112 33.957 31.823 0.037 0.000 0.995 233 V HN 0.900 nan 8.190 nan 0.000 0.429 234 T N 5.185 119.727 114.554 -0.019 0.000 2.767 234 T HA 0.632 4.935 4.350 -0.078 0.000 0.284 234 T C -0.286 174.410 174.700 -0.007 0.000 0.973 234 T CA -0.072 62.017 62.100 -0.018 0.000 0.996 234 T CB 1.264 70.130 68.868 -0.003 0.000 0.927 234 T HN 0.946 nan 8.240 nan 0.000 0.456 235 T N 2.514 117.042 114.554 -0.043 0.000 2.754 235 T HA 0.556 4.859 4.350 -0.078 0.000 0.296 235 T C -1.841 172.758 174.700 -0.167 0.000 1.205 235 T CA -0.646 61.428 62.100 -0.044 0.000 1.009 235 T CB 1.740 70.635 68.868 0.044 0.000 1.368 235 T HN 0.575 nan 8.240 nan 0.000 0.509 236 Q N 0.755 120.410 119.800 -0.242 0.000 2.421 236 Q HA 0.674 4.967 4.340 -0.078 0.000 0.280 236 Q C -1.461 174.144 176.000 -0.658 0.000 1.085 236 Q CA -0.847 54.638 55.803 -0.531 0.000 0.807 236 Q CB 2.879 31.209 28.738 -0.680 0.000 1.405 236 Q HN 0.494 nan 8.270 nan 0.000 0.419 237 L N 1.834 122.553 121.223 -0.840 0.000 2.386 237 L HA 0.604 4.897 4.340 -0.078 0.000 0.271 237 L C -1.256 174.986 176.870 -1.047 0.000 0.993 237 L CA -0.700 53.659 54.840 -0.802 0.000 0.819 237 L CB 1.140 42.796 42.059 -0.671 0.000 1.294 237 L HN 0.636 nan 8.230 nan 0.000 0.414 238 Y N 1.015 120.970 120.300 -0.576 0.000 2.805 238 Y HA 0.631 5.129 4.550 -0.087 0.000 0.321 238 Y C -0.765 174.639 175.900 -0.828 0.000 1.203 238 Y CA -0.842 56.940 58.100 -0.530 0.000 1.165 238 Y CB 1.356 39.719 38.460 -0.161 0.000 1.371 238 Y HN 0.175 nan 8.280 nan 0.000 0.564 239 F N 0.293 120.343 119.950 0.166 0.000 2.539 239 F HA 0.374 4.889 4.527 -0.019 0.000 0.318 239 F C -0.135 175.704 175.800 0.064 0.000 1.135 239 F CA -1.282 56.766 58.000 0.078 0.000 0.915 239 F CB 1.720 40.745 39.000 0.041 0.000 1.176 239 F HN 0.156 nan 8.300 nan 0.000 0.440 240 K N 1.531 122.040 120.400 0.183 0.000 2.489 240 K HA 0.299 4.573 4.320 -0.078 0.000 0.278 240 K C 1.187 177.843 176.600 0.093 0.000 1.000 240 K CA 1.365 57.715 56.287 0.106 0.000 1.012 240 K CB 0.280 32.830 32.500 0.084 0.000 0.903 240 K HN 0.984 nan 8.250 nan 0.000 0.485 241 G N 2.410 111.238 108.800 0.048 0.000 2.184 241 G HA2 -0.265 3.648 3.960 -0.078 0.000 0.264 241 G HA3 -0.265 3.648 3.960 -0.078 0.000 0.264 241 G C 0.436 175.338 174.900 0.004 0.000 0.975 241 G CA 0.144 45.252 45.100 0.013 0.000 0.642 241 G HN 0.957 nan 8.290 nan 0.000 0.536 242 G N -0.209 108.626 108.800 0.059 0.000 2.544 242 G HA2 0.461 4.375 3.960 -0.078 0.000 0.242 242 G HA3 0.461 4.375 3.960 -0.078 0.000 0.242 242 G C 0.076 174.959 174.900 -0.028 0.000 1.247 242 G CA 0.322 45.457 45.100 0.058 0.000 0.840 242 G HN 0.409 nan 8.290 nan 0.000 0.578 243 E N -0.361 119.766 120.200 -0.121 0.000 2.383 243 E HA 0.240 4.543 4.350 -0.078 0.000 0.264 243 E C -0.242 176.234 176.600 -0.206 0.000 1.050 243 E CA 0.143 56.313 56.400 -0.384 0.000 0.896 243 E CB 0.241 29.518 29.700 -0.705 0.000 0.982 243 E HN 0.572 nan 8.360 nan 0.000 0.424 244 W N 0.819 122.076 121.300 -0.072 0.000 2.062 244 W HA -0.312 4.299 4.660 -0.082 0.000 0.257 244 W C 1.194 177.710 176.519 -0.005 0.000 1.024 244 W CA 0.217 57.545 57.345 -0.028 0.000 0.471 244 W CB -1.915 27.580 29.460 0.058 0.000 2.039 244 W HN 0.548 nan 8.180 nan 0.000 1.321 245 I N 1.736 122.371 120.570 0.109 0.000 2.493 245 I HA -0.254 3.869 4.170 -0.078 0.000 0.254 245 I C 2.203 178.301 176.117 -0.032 0.000 1.160 245 I CA 2.349 63.655 61.300 0.009 0.000 1.445 245 I CB -0.066 37.930 38.000 -0.007 0.000 1.086 245 I HN 0.097 nan 8.210 nan 0.000 0.433 246 D N -0.975 119.432 120.400 0.011 0.000 2.349 246 D HA -0.015 4.579 4.640 -0.078 0.000 0.214 246 D C 0.770 177.114 176.300 0.073 0.000 1.063 246 D CA 0.600 54.605 54.000 0.010 0.000 0.847 246 D CB 0.000 40.797 40.800 -0.006 0.000 0.933 246 D HN 0.315 nan 8.370 nan 0.000 0.513 247 S N -0.153 115.650 115.700 0.173 0.000 2.539 247 S HA 0.140 4.564 4.470 -0.078 0.000 0.185 247 S C -0.769 174.063 174.600 0.387 0.000 1.181 247 S CA -0.915 57.462 58.200 0.296 0.000 1.216 247 S CB 0.146 63.615 63.200 0.449 0.000 1.476 247 S HN -0.048 nan 8.310 nan 0.000 0.395 248 D N 1.469 121.976 120.400 0.178 0.000 2.401 248 D HA 0.075 4.668 4.640 -0.078 0.000 0.254 248 D C 1.271 177.578 176.300 0.012 0.000 1.192 248 D CA -0.045 54.027 54.000 0.119 0.000 0.885 248 D CB 1.621 42.400 40.800 -0.036 0.000 1.147 248 D HN 0.149 nan 8.370 nan 0.000 0.478 249 V N 4.156 124.051 119.914 -0.032 0.000 2.568 249 V HA -0.209 3.865 4.120 -0.078 0.000 0.253 249 V C 1.759 177.674 176.094 -0.299 0.000 1.072 249 V CA 2.532 64.704 62.300 -0.214 0.000 1.084 249 V CB -0.429 31.234 31.823 -0.266 0.000 0.676 249 V HN 0.708 nan 8.190 nan 0.000 0.469 250 A N -1.516 121.160 122.820 -0.242 0.000 2.275 250 A HA 0.255 4.528 4.320 -0.078 0.000 0.212 250 A C 1.280 178.714 177.584 -0.249 0.000 1.201 250 A CA 0.809 52.684 52.037 -0.269 0.000 0.843 250 A CB -0.084 18.810 19.000 -0.177 0.000 0.873 250 A HN 0.935 nan 8.150 nan 0.000 0.492 251 S N -1.904 113.642 115.700 -0.256 0.000 3.581 251 S HA -0.229 4.194 4.470 -0.078 0.000 0.354 251 S C 0.860 175.307 174.600 -0.256 0.000 1.059 251 S CA 0.764 58.758 58.200 -0.342 0.000 1.060 251 S CB -1.842 60.922 63.200 -0.727 0.000 0.908 251 S HN 1.552 nan 8.310 nan 0.000 0.475 252 A N 0.033 122.765 122.820 -0.145 0.000 2.431 252 A HA 0.434 4.707 4.320 -0.078 0.000 0.239 252 A C 0.908 178.470 177.584 -0.036 0.000 1.230 252 A CA 0.592 52.606 52.037 -0.039 0.000 0.928 252 A CB 0.191 19.196 19.000 0.008 0.000 1.006 252 A HN 0.816 nan 8.150 nan 0.000 0.520 253 T N -0.513 113.903 114.554 -0.230 0.000 2.817 253 T HA 0.589 4.893 4.350 -0.078 0.000 0.293 253 T C -0.466 174.107 174.700 -0.212 0.000 0.964 253 T CA -0.381 61.412 62.100 -0.511 0.000 1.085 253 T CB 1.191 69.636 68.868 -0.705 0.000 0.921 253 T HN 0.253 nan 8.240 nan 0.000 0.502 254 K N 3.513 123.860 120.400 -0.088 0.000 2.316 254 K HA 0.389 4.662 4.320 -0.078 0.000 0.251 254 K C -2.156 174.444 176.600 -0.000 0.000 0.934 254 K CA -2.496 53.784 56.287 -0.012 0.000 0.802 254 K CB 2.131 34.664 32.500 0.055 0.000 1.171 254 K HN 0.162 nan 8.250 nan 0.000 0.426 255 P HA -0.164 nan 4.420 nan 0.000 0.218 255 P C 0.164 177.492 177.300 0.047 0.000 1.148 255 P CA 1.243 64.350 63.100 0.012 0.000 0.822 255 P CB 0.310 32.016 31.700 0.010 0.000 0.784 256 E N -1.041 119.198 120.200 0.066 0.000 2.409 256 E HA -0.049 4.254 4.350 -0.078 0.000 0.198 256 E C 1.248 177.931 176.600 0.139 0.000 1.024 256 E CA 0.687 57.148 56.400 0.101 0.000 0.861 256 E CB -0.608 29.155 29.700 0.106 0.000 0.788 256 E HN 0.299 nan 8.360 nan 0.000 0.521 257 L N 0.319 121.607 121.223 0.108 0.000 2.769 257 L HA 0.302 4.595 4.340 -0.078 0.000 0.240 257 L C 0.035 176.919 176.870 0.024 0.000 1.163 257 L CA -0.283 54.589 54.840 0.053 0.000 0.962 257 L CB 0.371 42.504 42.059 0.124 0.000 1.258 257 L HN 0.025 nan 8.230 nan 0.000 0.513 258 I N 1.481 122.083 120.570 0.053 0.000 2.312 258 I HA 0.167 4.290 4.170 -0.078 0.000 0.291 258 I C -0.046 176.059 176.117 -0.019 0.000 1.031 258 I CA -0.243 61.068 61.300 0.019 0.000 1.293 258 I CB 0.930 38.953 38.000 0.038 0.000 1.403 258 I HN 0.030 nan 8.210 nan 0.000 0.484 259 L N 5.775 126.923 121.223 -0.125 0.000 2.439 259 L HA 0.306 4.599 4.340 -0.078 0.000 0.261 259 L C 0.027 176.937 176.870 0.068 0.000 1.153 259 L CA -0.147 54.672 54.840 -0.034 0.000 0.808 259 L CB 0.593 42.584 42.059 -0.114 0.000 1.126 259 L HN 0.523 nan 8.230 nan 0.000 0.460 260 D N 1.709 122.176 120.400 0.111 0.000 2.441 260 D HA 0.326 4.920 4.640 -0.078 0.000 0.287 260 D C -2.451 173.934 176.300 0.141 0.000 1.198 260 D CA -1.569 52.505 54.000 0.123 0.000 0.894 260 D CB 0.717 41.567 40.800 0.084 0.000 1.070 260 D HN 0.095 nan 8.370 nan 0.000 0.499 261 P HA 0.230 nan 4.420 nan 0.000 0.271 261 P C -0.555 176.828 177.300 0.139 0.000 1.218 261 P CA -0.363 62.846 63.100 0.182 0.000 0.780 261 P CB 0.702 32.528 31.700 0.211 0.000 0.901 262 K N 1.300 121.790 120.400 0.149 0.000 2.221 262 K HA 0.393 4.666 4.320 -0.078 0.000 0.258 262 K C -0.350 176.353 176.600 0.171 0.000 0.944 262 K CA -0.417 55.946 56.287 0.126 0.000 0.823 262 K CB 1.221 33.779 32.500 0.097 0.000 1.113 262 K HN 0.312 nan 8.250 nan 0.000 0.431 263 T N 1.451 116.081 114.554 0.126 0.000 2.794 263 T HA 0.297 4.600 4.350 -0.078 0.000 0.296 263 T C 0.670 175.462 174.700 0.153 0.000 0.949 263 T CA -0.395 61.788 62.100 0.140 0.000 1.101 263 T CB 0.992 69.905 68.868 0.076 0.000 0.905 263 T HN 0.624 nan 8.240 nan 0.000 0.516 264 G N 1.589 110.540 108.800 0.252 0.000 2.616 264 G HA2 0.190 4.103 3.960 -0.078 0.000 0.268 264 G HA3 0.190 4.103 3.960 -0.078 0.000 0.268 264 G C 0.514 175.478 174.900 0.106 0.000 1.213 264 G CA -0.644 44.554 45.100 0.163 0.000 0.926 264 G HN 0.605 nan 8.290 nan 0.000 0.523 265 D N -0.270 120.163 120.400 0.055 0.000 2.264 265 D HA -0.088 4.506 4.640 -0.078 0.000 0.208 265 D C 1.840 178.175 176.300 0.057 0.000 0.966 265 D CA 1.177 55.202 54.000 0.042 0.000 0.864 265 D CB 0.091 40.901 40.800 0.017 0.000 0.933 265 D HN 0.550 nan 8.370 nan 0.000 0.499 266 D N -0.877 119.578 120.400 0.092 0.000 2.349 266 D HA 0.057 4.651 4.640 -0.078 0.000 0.224 266 D C 1.598 177.949 176.300 0.085 0.000 1.029 266 D CA 0.787 54.843 54.000 0.093 0.000 0.879 266 D CB -0.308 40.571 40.800 0.131 0.000 0.906 266 D HN 0.188 nan 8.370 nan 0.000 0.528 267 G N 0.047 108.901 108.800 0.089 0.000 2.179 267 G HA2 -0.317 3.597 3.960 -0.078 0.000 0.260 267 G HA3 -0.317 3.597 3.960 -0.078 0.000 0.260 267 G C 0.171 175.101 174.900 0.049 0.000 0.977 267 G CA 0.263 45.398 45.100 0.059 0.000 0.641 267 G HN 0.481 nan 8.290 nan 0.000 0.533 268 K N 0.433 120.879 120.400 0.076 0.000 2.144 268 K HA 0.373 4.646 4.320 -0.078 0.000 0.270 268 K C 0.044 176.613 176.600 -0.052 0.000 1.005 268 K CA -0.478 55.779 56.287 -0.051 0.000 0.932 268 K CB 0.699 33.088 32.500 -0.185 0.000 1.021 268 K HN 0.323 nan 8.250 nan 0.000 0.462 269 N N 1.486 120.102 118.700 -0.140 0.000 2.434 269 N HA 0.172 4.866 4.740 -0.078 0.000 0.272 269 N C -1.364 174.040 175.510 -0.177 0.000 1.040 269 N CA -0.364 52.658 53.050 -0.047 0.000 0.956 269 N CB 0.560 39.031 38.487 -0.028 0.000 1.108 269 N HN 0.327 nan 8.380 nan 0.000 0.481 270 Y N 1.039 121.383 120.300 0.073 0.000 2.377 270 Y HA 0.626 5.131 4.550 -0.074 0.000 0.339 270 Y C -0.053 175.903 175.900 0.093 0.000 1.011 270 Y CA -0.743 57.404 58.100 0.079 0.000 1.093 270 Y CB 1.607 40.093 38.460 0.042 0.000 1.201 270 Y HN 0.127 nan 8.280 nan 0.000 0.455 271 V N 2.118 122.175 119.914 0.239 0.000 3.048 271 V HA 0.558 4.631 4.120 -0.078 0.000 0.303 271 V C -1.112 175.019 176.094 0.061 0.000 1.214 271 V CA -0.423 61.987 62.300 0.183 0.000 0.984 271 V CB 2.678 34.648 31.823 0.244 0.000 1.054 271 V HN 0.804 nan 8.190 nan 0.000 0.430 272 T N 5.447 119.998 114.554 -0.005 0.000 2.792 272 T HA 0.609 4.913 4.350 -0.078 0.000 0.280 272 T C -1.697 172.929 174.700 -0.123 0.000 0.990 272 T CA -0.121 61.887 62.100 -0.153 0.000 0.960 272 T CB 0.965 69.750 68.868 -0.138 0.000 0.939 272 T HN 0.605 nan 8.240 nan 0.000 0.439 273 Y N 3.116 123.158 120.300 -0.431 0.000 2.361 273 Y HA 0.416 4.921 4.550 -0.075 0.000 0.328 273 Y C -0.668 174.960 175.900 -0.454 0.000 1.044 273 Y CA -0.912 56.968 58.100 -0.366 0.000 1.085 273 Y CB 1.270 39.574 38.460 -0.260 0.000 1.194 273 Y HN 0.662 nan 8.280 nan 0.000 0.438 274 N N 4.702 122.958 118.700 -0.741 0.000 2.487 274 N HA 0.492 5.185 4.740 -0.078 0.000 0.292 274 N C -1.707 173.432 175.510 -0.617 0.000 1.108 274 N CA -0.514 52.247 53.050 -0.482 0.000 0.956 274 N CB 1.269 39.577 38.487 -0.297 0.000 1.176 274 N HN 0.318 nan 8.380 nan 0.000 0.484 275 F N 0.533 120.537 119.950 0.090 0.000 2.443 275 F HA 0.447 4.926 4.527 -0.080 0.000 0.335 275 F C -0.132 175.703 175.800 0.059 0.000 1.104 275 F CA -1.005 57.068 58.000 0.121 0.000 1.013 275 F CB 1.266 40.375 39.000 0.181 0.000 1.136 275 F HN 0.044 nan 8.300 nan 0.000 0.470 276 V N 5.176 125.223 119.914 0.221 0.000 2.378 276 V HA 0.389 4.462 4.120 -0.078 0.000 0.288 276 V C -0.202 175.974 176.094 0.137 0.000 1.016 276 V CA -0.734 61.643 62.300 0.127 0.000 0.840 276 V CB 1.349 33.208 31.823 0.059 0.000 0.994 276 V HN 0.557 nan 8.190 nan 0.000 0.431 277 L N 3.654 124.942 121.223 0.109 0.000 2.309 277 L HA 0.562 4.856 4.340 -0.078 0.000 0.282 277 L C -0.135 176.770 176.870 0.059 0.000 1.036 277 L CA -0.709 54.182 54.840 0.085 0.000 0.806 277 L CB 1.644 43.746 42.059 0.073 0.000 1.220 277 L HN 0.558 nan 8.230 nan 0.000 0.429 278 D N 3.232 123.663 120.400 0.052 0.000 2.357 278 D HA 0.206 4.800 4.640 -0.078 0.000 0.242 278 D C -2.283 174.036 176.300 0.033 0.000 1.153 278 D CA -0.630 53.393 54.000 0.039 0.000 0.918 278 D CB 0.378 41.199 40.800 0.036 0.000 1.181 278 D HN 0.281 nan 8.370 nan 0.000 0.435 279 P HA 0.201 nan 4.420 nan 0.000 0.278 279 P C -0.970 176.342 177.300 0.020 0.000 1.238 279 P CA -0.494 62.620 63.100 0.023 0.000 0.794 279 P CB 0.919 32.631 31.700 0.020 0.000 0.955 280 A N 0.000 122.831 122.820 0.018 0.000 2.254 280 A HA 0.000 4.273 4.320 -0.078 0.000 0.244 280 A CA 0.000 52.046 52.037 0.015 0.000 0.836 280 A CB 0.000 19.008 19.000 0.014 0.000 0.831 280 A HN 0.000 nan 8.150 nan 0.000 0.486