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 3fzc_1_A DATA FIRST_RESID 32 DATA SEQUENCE HISSQQHEKA IKSYFDEAQT QGVIIIKEGK NLSTYGNALA RANKEYVPAS DATA SEQUENCE TFXMLNALIG LENHKATTNE IFKWDGKKRT YPMWEKDMTL GEAMALSAVP DATA SEQUENCE VYQELARRTG LELMQKEVKR VNFGNTNIGT QVDNFWLVGP LKITPVQEVN DATA SEQUENCE FADDLAHNRL PFKLETQEEV KKMLLIKEVN GSKIYAKSGW GMGVTPQVGW DATA SEQUENCE LTGWVEQANG KKIPFSLNLE MKEGMSGSIR NEITYKSLEN LGII 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 32 H HA 0.000 nan 4.556 nan 0.000 0.296 32 H C 0.000 175.321 175.328 -0.011 0.000 0.993 32 H CA 0.000 56.056 56.048 0.013 0.000 1.023 32 H CB 0.000 29.786 29.762 0.040 0.000 1.292 33 I N 2.203 122.475 120.570 -0.496 0.000 2.618 33 I HA 0.133 4.303 4.170 0.000 0.000 0.284 33 I C 0.646 176.623 176.117 -0.234 0.000 1.146 33 I CA 0.185 61.224 61.300 -0.436 0.000 1.425 33 I CB 0.736 38.296 38.000 -0.733 0.000 1.383 33 I HN 0.546 nan 8.210 nan 0.000 0.562 34 S N 3.589 119.177 115.700 -0.186 0.000 2.593 34 S HA 0.051 4.521 4.470 0.000 0.000 0.269 34 S C 1.133 175.714 174.600 -0.032 0.000 1.334 34 S CA -0.356 57.805 58.200 -0.065 0.000 1.015 34 S CB 1.632 64.804 63.200 -0.047 0.000 0.912 34 S HN 0.693 nan 8.310 nan 0.000 0.541 35 S N 0.260 116.014 115.700 0.091 0.000 2.382 35 S HA -0.190 4.280 4.470 0.000 0.000 0.228 35 S C 1.912 176.591 174.600 0.132 0.000 1.027 35 S CA 1.560 59.874 58.200 0.189 0.000 0.991 35 S CB -0.747 62.550 63.200 0.162 0.000 0.823 35 S HN 0.830 nan 8.310 nan 0.000 0.469 36 Q N 0.410 120.243 119.800 0.055 0.000 2.061 36 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 36 Q C 2.322 178.324 176.000 0.002 0.000 0.984 36 Q CA 1.958 57.779 55.803 0.031 0.000 0.846 36 Q CB -0.341 28.400 28.738 0.006 0.000 0.902 36 Q HN 0.743 nan 8.270 nan 0.000 0.421 37 Q N -0.886 118.877 119.800 -0.061 0.000 2.084 37 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 37 Q C 1.695 177.632 176.000 -0.104 0.000 0.978 37 Q CA 1.796 57.529 55.803 -0.117 0.000 0.844 37 Q CB -0.071 28.546 28.738 -0.202 0.000 0.898 37 Q HN 0.625 nan 8.270 nan 0.000 0.426 38 H N -0.180 118.866 119.070 -0.041 0.000 2.321 38 H HA -0.104 4.452 4.556 0.000 0.000 0.300 38 H C 1.969 177.249 175.328 -0.080 0.000 1.087 38 H CA 1.636 57.635 56.048 -0.082 0.000 1.319 38 H CB 0.229 29.950 29.762 -0.068 0.000 1.379 38 H HN 0.382 nan 8.280 nan 0.000 0.501 39 E N 0.585 120.893 120.200 0.180 0.000 2.077 39 E HA -0.191 4.159 4.350 0.000 0.000 0.193 39 E C 2.126 178.757 176.600 0.052 0.000 0.989 39 E CA 0.930 57.448 56.400 0.196 0.000 0.800 39 E CB 0.048 29.869 29.700 0.202 0.000 0.746 39 E HN 0.354 nan 8.360 nan 0.000 0.452 40 K N 0.894 121.294 120.400 -0.001 0.000 2.057 40 K HA -0.136 4.184 4.320 0.000 0.000 0.207 40 K C 2.165 178.681 176.600 -0.139 0.000 1.049 40 K CA 1.166 57.422 56.287 -0.051 0.000 0.931 40 K CB -0.104 32.367 32.500 -0.049 0.000 0.714 40 K HN 0.091 nan 8.250 nan 0.000 0.440 41 A N 1.399 124.104 122.820 -0.191 0.000 1.877 41 A HA -0.140 4.180 4.320 0.000 0.000 0.216 41 A C 2.103 179.174 177.584 -0.854 0.000 1.186 41 A CA 1.650 53.444 52.037 -0.404 0.000 0.620 41 A CB -0.615 18.233 19.000 -0.254 0.000 0.822 41 A HN 0.362 nan 8.150 nan 0.000 0.443 42 I N -0.496 119.766 120.570 -0.514 0.000 2.315 42 I HA -0.233 3.937 4.170 0.000 0.000 0.248 42 I C 2.490 178.579 176.117 -0.047 0.000 1.117 42 I CA 1.713 62.793 61.300 -0.366 0.000 1.404 42 I CB -0.227 37.761 38.000 -0.020 0.000 1.071 42 I HN 0.412 nan 8.210 nan 0.000 0.419 43 K N 1.296 121.683 120.400 -0.023 0.000 2.057 43 K HA -0.211 4.109 4.320 0.000 0.000 0.207 43 K C 2.309 178.949 176.600 0.065 0.000 1.049 43 K CA 1.916 58.243 56.287 0.067 0.000 0.931 43 K CB -0.112 32.391 32.500 0.005 0.000 0.714 43 K HN 0.356 nan 8.250 nan 0.000 0.440 44 S N -0.407 115.234 115.700 -0.099 0.000 2.419 44 S HA -0.166 4.304 4.470 0.000 0.000 0.233 44 S C 1.877 176.507 174.600 0.049 0.000 1.016 44 S CA 0.720 58.884 58.200 -0.060 0.000 0.974 44 S CB -0.713 62.414 63.200 -0.123 0.000 0.786 44 S HN 0.509 nan 8.310 nan 0.000 0.492 45 Y N 0.120 120.447 120.300 0.046 0.000 2.200 45 Y HA -0.015 4.535 4.550 0.000 0.000 0.290 45 Y C 2.084 177.905 175.900 -0.131 0.000 1.137 45 Y CA 0.858 58.906 58.100 -0.087 0.000 1.163 45 Y CB -0.393 37.950 38.460 -0.194 0.000 0.988 45 Y HN 0.260 nan 8.280 nan 0.000 0.518 46 F N 0.261 120.269 119.950 0.097 0.000 2.206 46 F HA -0.171 4.356 4.527 0.000 0.000 0.298 46 F C 1.970 177.774 175.800 0.006 0.000 1.090 46 F CA 0.999 59.015 58.000 0.027 0.000 1.323 46 F CB -0.470 38.532 39.000 0.002 0.000 1.028 46 F HN 0.026 nan 8.300 nan 0.000 0.492 47 D N 0.458 120.974 120.400 0.192 0.000 2.097 47 D HA -0.168 4.472 4.640 0.000 0.000 0.195 47 D C 2.019 178.358 176.300 0.064 0.000 0.989 47 D CA 1.343 55.401 54.000 0.097 0.000 0.827 47 D CB -0.471 40.365 40.800 0.061 0.000 0.966 47 D HN 0.377 nan 8.370 nan 0.000 0.456 48 E N 0.478 120.716 120.200 0.063 0.000 2.160 48 E HA -0.112 4.238 4.350 0.000 0.000 0.195 48 E C 1.784 178.390 176.600 0.011 0.000 0.991 48 E CA 0.966 57.388 56.400 0.036 0.000 0.810 48 E CB -0.030 29.698 29.700 0.048 0.000 0.742 48 E HN 0.179 nan 8.360 nan 0.000 0.466 49 A N 0.493 123.314 122.820 0.001 0.000 2.238 49 A HA -0.080 4.240 4.320 0.000 0.000 0.208 49 A C 0.398 177.976 177.584 -0.010 0.000 1.177 49 A CA 0.114 52.133 52.037 -0.031 0.000 0.804 49 A CB -0.155 18.797 19.000 -0.081 0.000 0.823 49 A HN 0.220 nan 8.150 nan 0.000 0.482 50 Q N -0.379 119.431 119.800 0.015 0.000 2.451 50 Q HA -0.181 4.159 4.340 0.000 0.000 0.305 50 Q C 0.151 176.160 176.000 0.015 0.000 1.345 50 Q CA 0.981 56.794 55.803 0.017 0.000 0.854 50 Q CB -2.309 26.433 28.738 0.006 0.000 1.162 50 Q HN 0.624 nan 8.270 nan 0.000 0.440 51 T N -1.329 113.247 114.554 0.036 0.000 2.716 51 T HA 0.543 4.893 4.350 0.000 0.000 0.286 51 T C -1.517 173.218 174.700 0.059 0.000 1.052 51 T CA -0.645 61.472 62.100 0.028 0.000 1.024 51 T CB 1.763 70.632 68.868 0.002 0.000 1.349 51 T HN 0.150 nan 8.240 nan 0.000 0.525 52 Q N -0.008 119.807 119.800 0.024 0.000 2.330 52 Q HA 0.744 5.084 4.340 0.000 0.000 0.269 52 Q C -0.164 175.804 176.000 -0.052 0.000 1.022 52 Q CA -0.530 55.263 55.803 -0.017 0.000 0.796 52 Q CB 2.006 30.719 28.738 -0.041 0.000 1.271 52 Q HN 1.004 nan 8.270 nan 0.000 0.450 53 G N -0.170 108.514 108.800 -0.194 0.000 2.608 53 G HA2 0.676 4.636 3.960 0.000 0.000 0.291 53 G HA3 0.676 4.636 3.960 0.000 0.000 0.291 53 G C -1.851 172.538 174.900 -0.852 0.000 1.425 53 G CA -0.554 44.354 45.100 -0.320 0.000 0.787 53 G HN 0.484 nan 8.290 nan 0.000 0.484 54 V N -0.217 119.385 119.914 -0.520 0.000 3.114 54 V HA 0.854 4.974 4.120 0.000 0.000 0.308 54 V C -1.409 174.685 176.094 -0.000 0.000 1.168 54 V CA -0.961 61.102 62.300 -0.396 0.000 1.015 54 V CB 2.062 33.778 31.823 -0.179 0.000 1.050 54 V HN 0.955 nan 8.190 nan 0.000 0.433 55 I N 5.180 125.838 120.570 0.147 0.000 2.512 55 I HA 0.527 4.697 4.170 0.000 0.000 0.287 55 I C -1.479 174.810 176.117 0.286 0.000 1.069 55 I CA -0.643 60.845 61.300 0.313 0.000 1.056 55 I CB 1.494 39.745 38.000 0.418 0.000 1.229 55 I HN 0.477 nan 8.210 nan 0.000 0.429 56 I N 8.102 128.837 120.570 0.276 0.000 2.359 56 I HA 0.430 4.600 4.170 0.000 0.000 0.294 56 I C -0.084 176.214 176.117 0.303 0.000 0.987 56 I CA -0.602 60.840 61.300 0.236 0.000 1.225 56 I CB 1.219 39.335 38.000 0.194 0.000 1.366 56 I HN 0.369 nan 8.210 nan 0.000 0.466 57 I N 5.331 126.069 120.570 0.281 0.000 2.530 57 I HA 0.415 4.585 4.170 0.000 0.000 0.297 57 I C 0.002 176.249 176.117 0.217 0.000 1.011 57 I CA -0.750 60.730 61.300 0.301 0.000 1.107 57 I CB 2.121 40.319 38.000 0.330 0.000 1.285 57 I HN 0.544 nan 8.210 nan 0.000 0.436 58 K N 4.908 125.435 120.400 0.211 0.000 2.345 58 K HA 0.514 4.834 4.320 0.000 0.000 0.255 58 K C -1.013 175.672 176.600 0.142 0.000 0.934 58 K CA -0.439 55.937 56.287 0.149 0.000 0.801 58 K CB 1.725 34.301 32.500 0.127 0.000 1.137 58 K HN 0.583 nan 8.250 nan 0.000 0.424 59 E N 2.629 122.892 120.200 0.104 0.000 2.220 59 E HA 0.304 4.654 4.350 0.000 0.000 0.256 59 E C 0.059 176.688 176.600 0.049 0.000 0.881 59 E CA -0.287 56.167 56.400 0.089 0.000 0.766 59 E CB 1.645 31.400 29.700 0.091 0.000 1.187 59 E HN 0.944 nan 8.360 nan 0.000 0.419 60 G N 3.688 112.503 108.800 0.025 0.000 2.565 60 G HA2 -0.409 3.551 3.960 0.000 0.000 0.295 60 G HA3 -0.409 3.551 3.960 0.000 0.000 0.295 60 G C 0.642 175.525 174.900 -0.029 0.000 1.165 60 G CA 0.503 45.590 45.100 -0.022 0.000 0.977 60 G HN 0.528 nan 8.290 nan 0.000 0.546 61 K N 1.115 121.503 120.400 -0.020 0.000 2.358 61 K HA 0.155 4.475 4.320 0.000 0.000 0.197 61 K C 0.822 177.425 176.600 0.005 0.000 1.025 61 K CA 0.018 56.296 56.287 -0.016 0.000 1.104 61 K CB 0.215 32.701 32.500 -0.022 0.000 0.855 61 K HN 0.398 nan 8.250 nan 0.000 0.531 62 N N 1.411 120.122 118.700 0.018 0.000 2.455 62 N HA 0.185 4.925 4.740 0.000 0.000 0.280 62 N C -1.010 174.524 175.510 0.040 0.000 1.055 62 N CA -0.213 52.853 53.050 0.025 0.000 0.961 62 N CB 0.690 39.194 38.487 0.027 0.000 1.121 62 N HN -0.044 nan 8.380 nan 0.000 0.476 63 L N 2.023 123.264 121.223 0.030 0.000 2.307 63 L HA 0.349 4.689 4.340 0.000 0.000 0.282 63 L C -0.076 176.796 176.870 0.003 0.000 1.051 63 L CA -0.454 54.408 54.840 0.037 0.000 0.804 63 L CB 1.736 43.815 42.059 0.033 0.000 1.197 63 L HN 0.434 nan 8.230 nan 0.000 0.431 64 S N 0.737 116.439 115.700 0.003 0.000 2.605 64 S HA 0.471 4.941 4.470 0.000 0.000 0.308 64 S C -0.446 174.017 174.600 -0.228 0.000 1.113 64 S CA -0.600 57.516 58.200 -0.140 0.000 1.049 64 S CB 1.809 64.977 63.200 -0.053 0.000 1.001 64 S HN 0.532 nan 8.310 nan 0.000 0.480 65 T N 3.922 118.252 114.554 -0.373 0.000 2.767 65 T HA 0.604 4.954 4.350 0.000 0.000 0.284 65 T C -1.142 173.283 174.700 -0.458 0.000 0.973 65 T CA -0.162 61.777 62.100 -0.268 0.000 0.996 65 T CB 0.239 69.019 68.868 -0.146 0.000 0.927 65 T HN 0.448 nan 8.240 nan 0.000 0.456 66 Y N 0.657 120.966 120.300 0.016 0.000 2.634 66 Y HA 0.791 5.341 4.550 0.000 0.000 0.340 66 Y C 0.787 176.626 175.900 -0.102 0.000 1.058 66 Y CA -0.420 57.681 58.100 0.002 0.000 1.081 66 Y CB 2.284 40.787 38.460 0.071 0.000 1.295 66 Y HN 1.026 nan 8.280 nan 0.000 0.487 67 G N 1.160 109.978 108.800 0.031 0.000 2.316 67 G HA2 -0.048 3.912 3.960 0.000 0.000 0.349 67 G HA3 -0.048 3.912 3.960 0.000 0.000 0.349 67 G C -0.900 173.810 174.900 -0.316 0.000 1.274 67 G CA -0.324 44.503 45.100 -0.455 0.000 1.018 67 G HN 0.970 nan 8.290 nan 0.000 0.486 68 N N -0.307 118.113 118.700 -0.467 0.000 2.204 68 N HA 0.559 5.299 4.740 0.000 0.000 0.219 68 N C 0.387 175.790 175.510 -0.177 0.000 1.151 68 N CA 1.000 53.932 53.050 -0.197 0.000 0.867 68 N CB 1.270 39.717 38.487 -0.068 0.000 1.043 68 N HN 1.785 nan 8.380 nan 0.000 0.516 69 A N 0.597 123.275 122.820 -0.237 0.000 3.474 69 A HA 0.356 4.676 4.320 0.000 0.000 0.251 69 A C 0.794 178.295 177.584 -0.139 0.000 1.062 69 A CA -0.518 51.429 52.037 -0.151 0.000 0.945 69 A CB -0.586 18.333 19.000 -0.135 0.000 1.296 69 A HN 0.125 nan 8.150 nan 0.000 0.592 70 L N -0.027 121.125 121.223 -0.118 0.000 2.137 70 L HA -0.269 4.071 4.340 0.000 0.000 0.213 70 L C 2.783 179.622 176.870 -0.053 0.000 1.085 70 L CA 1.814 56.599 54.840 -0.091 0.000 0.760 70 L CB -0.503 41.509 42.059 -0.078 0.000 0.893 70 L HN 0.682 nan 8.230 nan 0.000 0.434 71 A N 0.064 122.861 122.820 -0.039 0.000 2.178 71 A HA -0.152 4.168 4.320 0.000 0.000 0.218 71 A C 2.310 179.903 177.584 0.016 0.000 1.157 71 A CA 0.959 52.988 52.037 -0.013 0.000 0.689 71 A CB -0.457 18.536 19.000 -0.013 0.000 0.787 71 A HN 0.377 nan 8.150 nan 0.000 0.465 72 R N -0.444 120.067 120.500 0.020 0.000 2.189 72 R HA -0.040 4.300 4.340 0.000 0.000 0.223 72 R C 2.355 178.732 176.300 0.127 0.000 1.092 72 R CA 0.828 56.990 56.100 0.103 0.000 0.989 72 R CB -0.457 29.857 30.300 0.023 0.000 0.876 72 R HN 0.511 nan 8.270 nan 0.000 0.457 73 A N 1.795 124.650 122.820 0.059 0.000 1.940 73 A HA -0.201 4.119 4.320 0.000 0.000 0.221 73 A C 1.471 179.116 177.584 0.101 0.000 1.190 73 A CA 1.682 53.763 52.037 0.075 0.000 0.647 73 A CB -0.248 18.771 19.000 0.032 0.000 0.821 73 A HN 0.297 nan 8.150 nan 0.000 0.457 74 N N -0.500 118.242 118.700 0.071 0.000 2.275 74 N HA 0.131 4.871 4.740 0.000 0.000 0.236 74 N C -0.708 174.820 175.510 0.031 0.000 1.154 74 N CA 0.058 53.142 53.050 0.056 0.000 0.866 74 N CB 0.589 39.093 38.487 0.027 0.000 1.093 74 N HN 0.491 nan 8.380 nan 0.000 0.515 75 K N 1.056 121.482 120.400 0.042 0.000 2.130 75 K HA 0.284 4.604 4.320 0.000 0.000 0.268 75 K C -0.031 176.431 176.600 -0.229 0.000 0.983 75 K CA -0.374 55.841 56.287 -0.120 0.000 0.893 75 K CB 1.788 34.178 32.500 -0.183 0.000 1.066 75 K HN 0.043 nan 8.250 nan 0.000 0.450 76 E N 1.787 121.794 120.200 -0.322 0.000 2.283 76 E HA 0.195 4.545 4.350 0.000 0.000 0.278 76 E C -1.101 175.230 176.600 -0.448 0.000 1.027 76 E CA -0.118 56.155 56.400 -0.211 0.000 0.843 76 E CB 0.693 30.337 29.700 -0.093 0.000 1.062 76 E HN 0.322 nan 8.360 nan 0.000 0.401 77 Y N -0.383 120.040 120.300 0.205 0.000 2.609 77 Y HA 0.254 4.804 4.550 0.000 0.000 0.342 77 Y C -0.095 176.016 175.900 0.352 0.000 1.058 77 Y CA -1.399 56.839 58.100 0.231 0.000 1.055 77 Y CB 1.037 39.587 38.460 0.150 0.000 1.292 77 Y HN 0.287 nan 8.280 nan 0.000 0.476 78 V N 0.504 120.707 119.914 0.481 0.000 2.740 78 V HA 0.183 4.303 4.120 0.000 0.000 0.303 78 V C -2.012 174.437 176.094 0.592 0.000 1.054 78 V CA -1.186 61.360 62.300 0.409 0.000 1.106 78 V CB 0.956 32.956 31.823 0.295 0.000 0.957 78 V HN 0.745 nan 8.190 nan 0.000 0.486 79 P HA 0.048 nan 4.420 nan 0.000 0.225 79 P C 0.932 178.357 177.300 0.208 0.000 1.156 79 P CA 1.665 64.858 63.100 0.156 0.000 0.787 79 P CB 0.130 31.973 31.700 0.238 0.000 0.802 80 A N 0.364 123.421 122.820 0.396 0.000 5.584 80 A HA -0.280 4.040 4.320 0.000 0.000 0.303 80 A C 1.883 179.711 177.584 0.406 0.000 1.923 80 A CA 1.860 54.154 52.037 0.429 0.000 0.717 80 A CB -2.430 16.848 19.000 0.463 0.000 1.281 80 A HN 0.208 nan 8.150 nan 0.000 0.379 81 S N 0.230 116.111 115.700 0.301 0.000 2.469 81 S HA -0.088 4.382 4.470 0.000 0.000 0.238 81 S C 1.923 176.500 174.600 -0.037 0.000 0.998 81 S CA 2.236 60.514 58.200 0.129 0.000 0.957 81 S CB -0.843 62.432 63.200 0.126 0.000 0.764 81 S HN 1.662 nan 8.310 nan 0.000 0.514 82 T N -0.249 114.284 114.554 -0.035 0.000 2.881 82 T HA -0.031 4.319 4.350 0.000 0.000 0.270 82 T C 0.701 175.283 174.700 -0.197 0.000 1.068 82 T CA 0.300 62.312 62.100 -0.147 0.000 1.131 82 T CB -0.597 68.082 68.868 -0.315 0.000 0.871 82 T HN 0.251 nan 8.240 nan 0.000 0.479 86 L N 1.756 122.583 121.223 -0.660 0.000 2.179 86 L HA 0.157 4.497 4.340 0.000 0.000 0.208 86 L C 1.745 178.125 176.870 -0.816 0.000 1.096 86 L CA 1.952 56.367 54.840 -0.708 0.000 0.779 86 L CB -0.690 40.732 42.059 -1.062 0.000 0.922 86 L HN 0.325 nan 8.230 nan 0.000 0.443 87 N N 0.404 118.439 118.700 -1.108 0.000 2.084 87 N HA -0.167 4.573 4.740 0.000 0.000 0.190 87 N C 1.817 177.123 175.510 -0.340 0.000 1.030 87 N CA 1.672 54.284 53.050 -0.730 0.000 0.849 87 N CB -0.126 37.952 38.487 -0.682 0.000 1.012 87 N HN 0.473 nan 8.380 nan 0.000 0.423 88 A N 0.902 123.571 122.820 -0.251 0.000 1.883 88 A HA -0.100 4.220 4.320 0.000 0.000 0.217 88 A C 2.199 179.625 177.584 -0.263 0.000 1.186 88 A CA 1.024 52.982 52.037 -0.132 0.000 0.624 88 A CB -0.816 18.156 19.000 -0.047 0.000 0.822 88 A HN 0.287 nan 8.150 nan 0.000 0.444 89 L N -0.090 120.887 121.223 -0.410 0.000 1.990 89 L HA -0.193 4.147 4.340 0.000 0.000 0.213 89 L C 2.470 178.936 176.870 -0.672 0.000 1.072 89 L CA 1.726 56.147 54.840 -0.698 0.000 0.755 89 L CB -0.926 40.492 42.059 -1.069 0.000 0.889 89 L HN 0.441 nan 8.230 nan 0.000 0.432 90 I N -1.266 119.039 120.570 -0.442 0.000 2.179 90 I HA -0.229 3.941 4.170 0.000 0.000 0.242 90 I C 2.495 178.559 176.117 -0.088 0.000 1.088 90 I CA 1.316 62.541 61.300 -0.125 0.000 1.357 90 I CB -0.930 37.057 38.000 -0.022 0.000 1.051 90 I HN 0.346 nan 8.210 nan 0.000 0.409 91 G N 1.199 109.930 108.800 -0.115 0.000 2.446 91 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 91 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 91 G C 1.704 176.556 174.900 -0.080 0.000 1.168 91 G CA 0.688 45.749 45.100 -0.065 0.000 0.771 91 G HN 0.260 nan 8.290 nan 0.000 0.551 92 L N -0.190 120.956 121.223 -0.128 0.000 2.027 92 L HA 0.017 4.357 4.340 0.000 0.000 0.206 92 L C 2.761 179.498 176.870 -0.220 0.000 1.074 92 L CA 1.396 56.153 54.840 -0.139 0.000 0.745 92 L CB -0.408 41.571 42.059 -0.133 0.000 0.898 92 L HN 0.228 nan 8.230 nan 0.000 0.433 93 E N 0.730 120.822 120.200 -0.181 0.000 2.085 93 E HA -0.198 4.152 4.350 0.000 0.000 0.194 93 E C 1.465 177.904 176.600 -0.269 0.000 0.994 93 E CA 1.248 57.571 56.400 -0.129 0.000 0.801 93 E CB 0.018 29.823 29.700 0.175 0.000 0.743 93 E HN 0.357 nan 8.360 nan 0.000 0.453 94 N N 0.062 118.669 118.700 -0.154 0.000 2.313 94 N HA -0.003 4.737 4.740 0.000 0.000 0.207 94 N C -0.704 174.790 175.510 -0.027 0.000 1.141 94 N CA 0.440 53.449 53.050 -0.068 0.000 0.830 94 N CB 0.033 38.543 38.487 0.039 0.000 1.008 94 N HN 0.303 nan 8.380 nan 0.000 0.481 95 H N -0.735 118.355 119.070 0.034 0.000 2.791 95 H HA -0.115 4.441 4.556 0.000 0.000 0.302 95 H C 0.669 176.010 175.328 0.022 0.000 1.198 95 H CA 0.532 56.594 56.048 0.024 0.000 1.145 95 H CB -0.844 28.930 29.762 0.020 0.000 1.385 95 H HN 0.083 nan 8.280 nan 0.000 0.409 96 K N -0.646 119.796 120.400 0.071 0.000 2.426 96 K HA 0.584 4.904 4.320 0.000 0.000 0.193 96 K C 0.883 177.525 176.600 0.070 0.000 1.028 96 K CA 0.917 57.246 56.287 0.070 0.000 1.047 96 K CB 0.900 33.438 32.500 0.064 0.000 0.821 96 K HN 0.468 nan 8.250 nan 0.000 0.513 97 A N 0.206 123.067 122.820 0.068 0.000 2.544 97 A HA 0.509 4.829 4.320 0.000 0.000 0.291 97 A C -0.754 176.868 177.584 0.064 0.000 1.055 97 A CA -0.561 51.526 52.037 0.084 0.000 0.651 97 A CB 0.828 19.964 19.000 0.227 0.000 1.296 97 A HN 0.097 nan 8.150 nan 0.000 0.431 98 T N -2.795 111.799 114.554 0.067 0.000 2.907 98 T HA 0.601 4.951 4.350 0.000 0.000 0.290 98 T C 0.993 175.728 174.700 0.059 0.000 1.066 98 T CA 0.369 62.500 62.100 0.051 0.000 1.012 98 T CB 1.091 69.984 68.868 0.041 0.000 1.184 98 T HN 1.692 nan 8.240 nan 0.000 0.522 99 T N -1.182 113.395 114.554 0.039 0.000 3.072 99 T HA -0.037 4.313 4.350 0.000 0.000 0.266 99 T C 1.073 175.802 174.700 0.047 0.000 1.127 99 T CA 1.117 63.239 62.100 0.037 0.000 1.107 99 T CB -0.739 68.141 68.868 0.021 0.000 0.910 99 T HN 0.771 nan 8.240 nan 0.000 0.513 100 N N 0.351 119.078 118.700 0.046 0.000 2.220 100 N HA 0.113 4.853 4.740 0.000 0.000 0.195 100 N C 0.233 175.772 175.510 0.047 0.000 1.123 100 N CA -0.434 52.642 53.050 0.043 0.000 0.874 100 N CB -0.098 38.406 38.487 0.028 0.000 0.995 100 N HN 0.646 nan 8.380 nan 0.000 0.498 101 E N 1.233 121.464 120.200 0.052 0.000 2.452 101 E HA 0.031 4.381 4.350 0.000 0.000 0.261 101 E C -0.670 175.972 176.600 0.069 0.000 0.987 101 E CA -0.162 56.244 56.400 0.009 0.000 0.926 101 E CB 0.502 30.167 29.700 -0.058 0.000 0.934 101 E HN 0.254 nan 8.360 nan 0.000 0.452 102 I N 5.058 125.634 120.570 0.010 0.000 2.312 102 I HA 0.147 4.317 4.170 0.000 0.000 0.290 102 I C -0.614 175.521 176.117 0.030 0.000 1.008 102 I CA -0.690 60.659 61.300 0.083 0.000 1.226 102 I CB 0.544 38.576 38.000 0.053 0.000 1.371 102 I HN 0.472 nan 8.210 nan 0.000 0.468 103 F N 6.521 126.462 119.950 -0.016 0.000 2.413 103 F HA 0.254 4.781 4.527 0.000 0.000 0.359 103 F C 0.760 176.582 175.800 0.037 0.000 1.122 103 F CA -0.580 57.413 58.000 -0.012 0.000 1.160 103 F CB 0.306 39.274 39.000 -0.053 0.000 1.146 103 F HN 0.250 nan 8.300 nan 0.000 0.514 104 K N 2.977 123.452 120.400 0.126 0.000 2.298 104 K HA -0.027 4.293 4.320 0.000 0.000 0.280 104 K C -0.369 176.364 176.600 0.222 0.000 1.032 104 K CA -0.466 55.908 56.287 0.146 0.000 0.958 104 K CB 0.679 33.215 32.500 0.061 0.000 0.978 104 K HN 0.666 nan 8.250 nan 0.000 0.472 105 W N 5.076 126.418 121.300 0.070 0.000 2.251 105 W HA -0.012 4.648 4.660 0.000 0.000 0.327 105 W C 0.583 177.136 176.519 0.056 0.000 1.361 105 W CA -0.471 56.918 57.345 0.074 0.000 1.234 105 W CB 0.381 29.890 29.460 0.081 0.000 1.212 105 W HN 0.680 nan 8.180 nan 0.000 0.557 106 D N 2.828 123.077 120.400 -0.252 0.000 2.349 106 D HA 0.085 4.725 4.640 0.000 0.000 0.224 106 D C 1.669 177.515 176.300 -0.758 0.000 1.029 106 D CA 0.639 54.415 54.000 -0.374 0.000 0.879 106 D CB -0.371 40.337 40.800 -0.154 0.000 0.906 106 D HN 0.806 nan 8.370 nan 0.000 0.528 107 G N -0.067 107.627 108.800 -1.843 0.000 2.176 107 G HA2 -0.307 3.653 3.960 0.000 0.000 0.253 107 G HA3 -0.307 3.653 3.960 0.000 0.000 0.253 107 G C 0.187 174.590 174.900 -0.829 0.000 0.979 107 G CA 0.196 44.157 45.100 -1.899 0.000 0.641 107 G HN 0.478 nan 8.290 nan 0.000 0.530 108 K N 0.336 120.527 120.400 -0.349 0.000 2.144 108 K HA 0.475 4.796 4.320 0.000 0.000 0.270 108 K C 0.469 177.322 176.600 0.421 0.000 1.005 108 K CA -0.774 55.558 56.287 0.076 0.000 0.932 108 K CB 0.979 33.514 32.500 0.057 0.000 1.021 108 K HN 0.081 nan 8.250 nan 0.000 0.462 109 K N 2.590 123.163 120.400 0.290 0.000 2.484 109 K HA -0.047 4.273 4.320 0.000 0.000 0.280 109 K C -0.331 176.410 176.600 0.235 0.000 1.013 109 K CA 0.648 57.093 56.287 0.263 0.000 1.029 109 K CB 0.496 33.076 32.500 0.134 0.000 0.902 109 K HN 0.362 nan 8.250 nan 0.000 0.481 110 R N 2.580 123.197 120.500 0.195 0.000 2.856 110 R HA 0.260 4.600 4.340 0.000 0.000 0.258 110 R C 0.931 177.226 176.300 -0.009 0.000 1.066 110 R CA -0.621 55.588 56.100 0.182 0.000 1.045 110 R CB 0.806 31.267 30.300 0.268 0.000 1.178 110 R HN 0.768 nan 8.270 nan 0.000 0.499 111 T N 0.499 115.004 114.554 -0.080 0.000 2.759 111 T HA -0.097 4.253 4.350 0.000 0.000 0.269 111 T C -0.034 174.133 174.700 -0.888 0.000 1.042 111 T CA 1.706 63.490 62.100 -0.526 0.000 1.140 111 T CB -0.149 68.296 68.868 -0.704 0.000 0.864 111 T HN 0.377 nan 8.240 nan 0.000 0.455 112 Y N -0.995 119.007 120.300 -0.498 0.000 2.442 112 Y HA 0.378 4.928 4.550 0.000 0.000 0.344 112 Y C -2.148 173.532 175.900 -0.366 0.000 0.976 112 Y CA -2.890 54.879 58.100 -0.551 0.000 1.040 112 Y CB 1.495 39.373 38.460 -0.971 0.000 1.228 112 Y HN -0.173 nan 8.280 nan 0.000 0.451 113 P HA -0.233 nan 4.420 nan 0.000 0.216 113 P C 1.649 178.866 177.300 -0.137 0.000 1.150 113 P CA 2.121 65.142 63.100 -0.132 0.000 0.843 113 P CB 0.061 31.703 31.700 -0.096 0.000 0.787 114 M N -4.121 115.411 119.600 -0.114 0.000 2.358 114 M HA -0.092 4.388 4.480 0.000 0.000 0.264 114 M C 1.045 177.413 176.300 0.113 0.000 1.064 114 M CA 1.733 57.005 55.300 -0.047 0.000 1.093 114 M CB -0.855 31.700 32.600 -0.076 0.000 1.401 114 M HN -0.101 nan 8.290 nan 0.000 0.440 115 W N 2.125 123.379 121.300 -0.077 0.000 3.139 115 W HA 0.209 4.869 4.660 0.000 0.000 0.260 115 W C 0.364 176.699 176.519 -0.306 0.000 1.312 115 W CA -0.041 57.247 57.345 -0.095 0.000 1.606 115 W CB -0.583 28.885 29.460 0.014 0.000 1.118 115 W HN 0.368 nan 8.180 nan 0.000 0.675 116 E N 1.644 121.633 120.200 -0.351 0.000 2.392 116 E HA 0.088 4.438 4.350 0.000 0.000 0.307 116 E C 0.410 176.403 176.600 -1.012 0.000 1.505 116 E CA 0.144 55.789 56.400 -1.258 0.000 1.716 116 E CB -0.478 28.391 29.700 -1.385 0.000 1.450 116 E HN 0.185 nan 8.360 nan 0.000 0.484 117 K N -0.755 119.422 120.400 -0.373 0.000 2.571 117 K HA 0.330 4.650 4.320 0.000 0.000 0.289 117 K C -1.470 175.221 176.600 0.151 0.000 1.028 117 K CA -1.032 55.243 56.287 -0.021 0.000 0.895 117 K CB 1.237 33.722 32.500 -0.026 0.000 1.534 117 K HN -0.235 nan 8.250 nan 0.000 0.421 118 D N 2.194 122.699 120.400 0.175 0.000 2.308 118 D HA 0.343 4.983 4.640 0.000 0.000 0.251 118 D C 0.049 176.425 176.300 0.128 0.000 1.127 118 D CA 0.093 54.198 54.000 0.175 0.000 0.876 118 D CB 1.011 41.902 40.800 0.151 0.000 1.176 118 D HN 0.590 nan 8.370 nan 0.000 0.446 119 M N -1.240 118.445 119.600 0.142 0.000 2.644 119 M HA 0.441 4.921 4.480 0.000 0.000 0.273 119 M C -0.513 175.868 176.300 0.134 0.000 1.253 119 M CA -0.947 54.413 55.300 0.102 0.000 0.852 119 M CB 2.040 34.670 32.600 0.051 0.000 1.708 119 M HN 0.189 nan 8.290 nan 0.000 0.471 120 T N -0.928 113.677 114.554 0.086 0.000 2.824 120 T HA 0.417 4.767 4.350 0.000 0.000 0.277 120 T C 0.864 175.527 174.700 -0.061 0.000 0.975 120 T CA -0.781 61.374 62.100 0.093 0.000 0.966 120 T CB 0.999 69.907 68.868 0.065 0.000 1.054 120 T HN 0.589 nan 8.240 nan 0.000 0.533 121 L N 1.538 122.687 121.223 -0.123 0.000 2.012 121 L HA 0.123 4.463 4.340 0.000 0.000 0.210 121 L C 2.853 179.699 176.870 -0.040 0.000 1.073 121 L CA 2.403 57.088 54.840 -0.259 0.000 0.748 121 L CB -1.641 40.303 42.059 -0.192 0.000 0.891 121 L HN 1.039 nan 8.230 nan 0.000 0.431 122 G N -1.425 107.374 108.800 -0.001 0.000 2.418 122 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 122 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 122 G C 1.503 176.418 174.900 0.026 0.000 1.158 122 G CA 0.727 45.842 45.100 0.025 0.000 0.771 122 G HN 0.473 nan 8.290 nan 0.000 0.545 123 E N 0.478 120.689 120.200 0.018 0.000 2.106 123 E HA 0.028 4.378 4.350 0.000 0.000 0.192 123 E C 2.862 179.479 176.600 0.028 0.000 0.984 123 E CA 0.697 57.111 56.400 0.024 0.000 0.806 123 E CB -0.151 29.565 29.700 0.027 0.000 0.750 123 E HN 0.414 nan 8.360 nan 0.000 0.458 124 A N 0.818 123.644 122.820 0.010 0.000 2.015 124 A HA -0.144 4.176 4.320 0.000 0.000 0.219 124 A C 2.058 179.715 177.584 0.122 0.000 1.163 124 A CA 1.064 53.116 52.037 0.025 0.000 0.646 124 A CB -0.301 18.645 19.000 -0.090 0.000 0.806 124 A HN 0.177 nan 8.150 nan 0.000 0.448 125 M N 0.152 119.829 119.600 0.128 0.000 2.099 125 M HA 0.044 4.524 4.480 0.000 0.000 0.262 125 M C 2.136 178.432 176.300 -0.006 0.000 1.067 125 M CA 1.835 57.141 55.300 0.009 0.000 1.124 125 M CB -0.496 32.104 32.600 0.001 0.000 1.353 125 M HN 0.325 nan 8.290 nan 0.000 0.410 126 A N -0.481 122.351 122.820 0.020 0.000 1.972 126 A HA -0.035 4.285 4.320 0.000 0.000 0.219 126 A C 1.990 179.605 177.584 0.053 0.000 1.169 126 A CA 1.409 53.460 52.037 0.024 0.000 0.635 126 A CB -0.914 18.097 19.000 0.018 0.000 0.810 126 A HN 0.565 nan 8.150 nan 0.000 0.446 127 L N -0.800 120.472 121.223 0.082 0.000 2.607 127 L HA 0.094 4.434 4.340 0.000 0.000 0.228 127 L C 0.556 177.579 176.870 0.256 0.000 1.123 127 L CA 0.286 55.228 54.840 0.169 0.000 0.890 127 L CB 0.119 42.307 42.059 0.214 0.000 1.103 127 L HN 0.290 nan 8.230 nan 0.000 0.468 128 S N 0.584 116.351 115.700 0.112 0.000 3.641 128 S HA -0.224 4.246 4.470 0.000 0.000 0.346 128 S C 0.821 175.356 174.600 -0.108 0.000 1.074 128 S CA 0.470 58.718 58.200 0.081 0.000 1.026 128 S CB -1.311 62.024 63.200 0.225 0.000 0.908 128 S HN 0.507 nan 8.310 nan 0.000 0.479 129 A N 0.760 123.379 122.820 -0.335 0.000 2.897 129 A HA 0.458 4.778 4.320 0.000 0.000 0.287 129 A C 1.449 178.641 177.584 -0.653 0.000 1.748 129 A CA 0.146 51.592 52.037 -0.986 0.000 1.397 129 A CB -0.390 18.282 19.000 -0.547 0.000 1.049 129 A HN 0.587 nan 8.150 nan 0.000 0.592 130 V N 3.105 122.543 119.914 -0.793 0.000 2.380 130 V HA -0.216 3.904 4.120 0.000 0.000 0.251 130 V C -0.187 175.830 176.094 -0.129 0.000 1.063 130 V CA 2.565 64.715 62.300 -0.250 0.000 1.055 130 V CB -1.465 30.272 31.823 -0.143 0.000 0.657 130 V HN 0.602 nan 8.190 nan 0.000 0.455 131 P HA -0.101 nan 4.420 nan 0.000 0.216 131 P C 1.938 179.208 177.300 -0.049 0.000 1.150 131 P CA 1.193 64.256 63.100 -0.061 0.000 0.837 131 P CB -0.070 31.628 31.700 -0.004 0.000 0.786 132 V N -1.822 117.992 119.914 -0.167 0.000 2.358 132 V HA -0.238 3.882 4.120 0.000 0.000 0.246 132 V C 2.067 177.891 176.094 -0.450 0.000 1.047 132 V CA 1.753 63.856 62.300 -0.328 0.000 1.035 132 V CB -1.367 30.138 31.823 -0.530 0.000 0.658 132 V HN 0.064 nan 8.190 nan 0.000 0.452 133 Y N 0.162 120.318 120.300 -0.241 0.000 2.439 133 Y HA -0.135 4.415 4.550 0.000 0.000 0.292 133 Y C 2.629 178.514 175.900 -0.025 0.000 1.130 133 Y CA 1.143 59.117 58.100 -0.210 0.000 1.254 133 Y CB -0.186 38.112 38.460 -0.269 0.000 1.000 133 Y HN 0.307 nan 8.280 nan 0.000 0.554 134 Q N -0.346 119.576 119.800 0.204 0.000 2.123 134 Q HA -0.211 4.129 4.340 0.000 0.000 0.199 134 Q C 2.039 178.146 176.000 0.179 0.000 0.966 134 Q CA 1.473 57.450 55.803 0.290 0.000 0.845 134 Q CB -0.019 28.843 28.738 0.207 0.000 0.907 134 Q HN 0.380 nan 8.270 nan 0.000 0.439 135 E N 1.073 121.339 120.200 0.109 0.000 2.072 135 E HA -0.199 4.151 4.350 0.000 0.000 0.191 135 E C 1.746 178.432 176.600 0.143 0.000 0.985 135 E CA 0.760 57.242 56.400 0.137 0.000 0.801 135 E CB -0.265 29.553 29.700 0.198 0.000 0.750 135 E HN 0.218 nan 8.360 nan 0.000 0.452 136 L N 0.429 121.685 121.223 0.055 0.000 2.046 136 L HA -0.027 4.313 4.340 0.000 0.000 0.208 136 L C 2.277 179.198 176.870 0.085 0.000 1.077 136 L CA 2.297 57.161 54.840 0.040 0.000 0.747 136 L CB -1.111 40.833 42.059 -0.192 0.000 0.896 136 L HN 0.229 nan 8.230 nan 0.000 0.432 137 A N -0.520 122.371 122.820 0.119 0.000 1.902 137 A HA -0.233 4.087 4.320 0.000 0.000 0.217 137 A C 2.411 180.122 177.584 0.211 0.000 1.181 137 A CA 1.854 54.017 52.037 0.211 0.000 0.623 137 A CB -0.549 18.662 19.000 0.352 0.000 0.818 137 A HN 0.504 nan 8.150 nan 0.000 0.443 138 R N -0.719 119.892 120.500 0.184 0.000 2.096 138 R HA -0.073 4.267 4.340 0.000 0.000 0.235 138 R C 2.433 178.805 176.300 0.120 0.000 1.127 138 R CA 1.477 57.667 56.100 0.150 0.000 0.968 138 R CB -0.247 30.129 30.300 0.127 0.000 0.861 138 R HN 0.520 nan 8.270 nan 0.000 0.440 139 R N -0.530 120.039 120.500 0.114 0.000 2.075 139 R HA -0.042 4.298 4.340 0.000 0.000 0.232 139 R C 2.190 178.545 176.300 0.091 0.000 1.126 139 R CA 1.685 57.839 56.100 0.091 0.000 0.963 139 R CB -0.396 29.959 30.300 0.091 0.000 0.858 139 R HN 0.157 nan 8.270 nan 0.000 0.435 140 T N -0.186 114.431 114.554 0.105 0.000 2.746 140 T HA 0.007 4.357 4.350 0.000 0.000 0.267 140 T C 0.920 175.685 174.700 0.108 0.000 1.039 140 T CA 1.301 63.464 62.100 0.104 0.000 1.142 140 T CB -0.362 68.577 68.868 0.118 0.000 0.866 140 T HN 0.639 nan 8.240 nan 0.000 0.444 141 G N 0.241 109.118 108.800 0.127 0.000 2.721 141 G HA2 -0.075 3.885 3.960 0.000 0.000 0.686 141 G HA3 -0.075 3.885 3.960 0.000 0.000 0.686 141 G C 0.192 175.164 174.900 0.120 0.000 1.236 141 G CA -0.293 44.875 45.100 0.114 0.000 0.786 141 G HN 0.278 nan 8.290 nan 0.000 0.616 142 L N 0.857 122.145 121.223 0.108 0.000 1.990 142 L HA -0.048 4.292 4.340 0.000 0.000 0.213 142 L C 2.664 179.562 176.870 0.046 0.000 1.072 142 L CA 3.278 58.168 54.840 0.083 0.000 0.755 142 L CB -0.450 41.648 42.059 0.065 0.000 0.889 142 L HN 0.943 nan 8.230 nan 0.000 0.432 143 E N -0.759 119.467 120.200 0.044 0.000 2.058 143 E HA -0.261 4.089 4.350 0.000 0.000 0.194 143 E C 2.336 178.958 176.600 0.037 0.000 0.997 143 E CA 1.606 58.025 56.400 0.031 0.000 0.801 143 E CB -0.297 29.422 29.700 0.031 0.000 0.746 143 E HN 0.578 nan 8.360 nan 0.000 0.450 144 L N 0.176 121.431 121.223 0.054 0.000 2.093 144 L HA -0.160 4.180 4.340 0.000 0.000 0.208 144 L C 2.580 179.493 176.870 0.073 0.000 1.085 144 L CA 1.006 55.883 54.840 0.062 0.000 0.755 144 L CB -0.151 41.952 42.059 0.072 0.000 0.904 144 L HN 0.364 nan 8.230 nan 0.000 0.435 145 M N -0.222 119.430 119.600 0.086 0.000 2.086 145 M HA -0.261 4.219 4.480 0.000 0.000 0.261 145 M C 2.119 178.438 176.300 0.031 0.000 1.067 145 M CA 1.892 57.255 55.300 0.105 0.000 1.116 145 M CB -0.365 32.333 32.600 0.164 0.000 1.348 145 M HN 0.120 nan 8.290 nan 0.000 0.407 146 Q N 0.290 120.076 119.800 -0.024 0.000 2.084 146 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 146 Q C 1.807 177.805 176.000 -0.003 0.000 0.978 146 Q CA 2.075 57.845 55.803 -0.055 0.000 0.844 146 Q CB -0.224 28.479 28.738 -0.058 0.000 0.898 146 Q HN 0.589 nan 8.270 nan 0.000 0.426 147 K N -0.210 120.200 120.400 0.018 0.000 2.057 147 K HA -0.117 4.204 4.320 0.000 0.000 0.206 147 K C 1.994 178.618 176.600 0.040 0.000 1.050 147 K CA 1.263 57.565 56.287 0.025 0.000 0.935 147 K CB 0.008 32.523 32.500 0.026 0.000 0.715 147 K HN 0.219 nan 8.250 nan 0.000 0.439 148 E N 0.646 120.886 120.200 0.065 0.000 2.107 148 E HA -0.100 4.250 4.350 0.000 0.000 0.191 148 E C 2.186 178.860 176.600 0.123 0.000 0.982 148 E CA 0.747 57.205 56.400 0.096 0.000 0.809 148 E CB -0.147 29.640 29.700 0.145 0.000 0.756 148 E HN 0.039 nan 8.360 nan 0.000 0.459 149 V N 1.371 121.360 119.914 0.126 0.000 2.427 149 V HA -0.227 3.893 4.120 0.000 0.000 0.248 149 V C 2.341 178.523 176.094 0.145 0.000 1.051 149 V CA 1.556 63.955 62.300 0.165 0.000 1.048 149 V CB -0.322 31.583 31.823 0.136 0.000 0.666 149 V HN 0.096 nan 8.190 nan 0.000 0.456 150 K N 0.316 120.766 120.400 0.084 0.000 2.025 150 K HA -0.132 4.188 4.320 0.000 0.000 0.207 150 K C 2.320 178.955 176.600 0.058 0.000 1.049 150 K CA 1.419 57.744 56.287 0.063 0.000 0.933 150 K CB -0.397 32.122 32.500 0.032 0.000 0.714 150 K HN 0.257 nan 8.250 nan 0.000 0.438 151 R N -0.236 120.287 120.500 0.038 0.000 2.117 151 R HA -0.116 4.224 4.340 0.000 0.000 0.243 151 R C 1.664 177.968 176.300 0.006 0.000 1.143 151 R CA 1.598 57.698 56.100 0.000 0.000 0.968 151 R CB -0.139 30.137 30.300 -0.040 0.000 0.863 151 R HN 0.043 nan 8.270 nan 0.000 0.444 152 V N 0.994 120.948 119.914 0.067 0.000 3.129 152 V HA -0.087 4.033 4.120 0.000 0.000 0.259 152 V C 0.796 177.005 176.094 0.192 0.000 1.116 152 V CA 1.153 63.533 62.300 0.133 0.000 1.127 152 V CB -0.945 31.038 31.823 0.267 0.000 0.742 152 V HN 0.680 nan 8.190 nan 0.000 0.474 153 N N -0.169 118.634 118.700 0.171 0.000 2.756 153 N HA -0.265 4.475 4.740 0.000 0.000 0.248 153 N C -0.477 175.166 175.510 0.221 0.000 1.062 153 N CA -0.183 52.960 53.050 0.155 0.000 0.696 153 N CB -0.978 37.570 38.487 0.101 0.000 0.946 153 N HN 0.448 nan 8.380 nan 0.000 0.548 154 F N 1.481 121.498 119.950 0.111 0.000 2.421 154 F HA 0.467 4.994 4.527 0.000 0.000 0.358 154 F C 1.486 177.329 175.800 0.073 0.000 1.115 154 F CA 1.356 59.417 58.000 0.101 0.000 1.160 154 F CB 0.595 39.663 39.000 0.114 0.000 1.123 154 F HN 0.378 nan 8.300 nan 0.000 0.508 155 G N 5.497 114.098 108.800 -0.332 0.000 2.614 155 G HA2 -0.473 3.487 3.960 0.000 0.000 0.303 155 G HA3 -0.473 3.487 3.960 0.000 0.000 0.303 155 G C 0.705 175.588 174.900 -0.029 0.000 1.270 155 G CA 0.679 45.650 45.100 -0.215 0.000 0.988 155 G HN 1.084 nan 8.290 nan 0.000 0.551 156 N N 1.234 119.941 118.700 0.011 0.000 2.461 156 N HA 0.075 4.816 4.740 0.000 0.000 0.188 156 N C 1.569 177.107 175.510 0.048 0.000 1.134 156 N CA 2.115 55.182 53.050 0.028 0.000 0.878 156 N CB -0.572 37.930 38.487 0.025 0.000 0.972 156 N HN 2.215 nan 8.380 nan 0.000 0.456 157 T N -4.300 110.307 114.554 0.089 0.000 7.714 157 T HA -0.359 3.991 4.350 0.000 0.000 0.312 157 T C -0.121 174.599 174.700 0.033 0.000 1.937 157 T CA 1.233 63.392 62.100 0.098 0.000 2.886 157 T CB -2.764 66.151 68.868 0.078 0.000 2.426 157 T HN 0.582 nan 8.240 nan 0.000 1.226 158 N N 1.304 120.015 118.700 0.017 0.000 2.426 158 N HA 0.564 5.304 4.740 0.000 0.000 0.257 158 N C 1.042 176.498 175.510 -0.091 0.000 1.002 158 N CA -0.691 52.341 53.050 -0.030 0.000 0.942 158 N CB 0.877 39.361 38.487 -0.006 0.000 1.112 158 N HN 0.683 nan 8.380 nan 0.000 0.499 159 I N 0.793 121.226 120.570 -0.227 0.000 3.956 159 I HA 0.467 4.637 4.170 0.000 0.000 0.333 159 I C 1.004 176.993 176.117 -0.212 0.000 1.302 159 I CA -0.114 60.908 61.300 -0.464 0.000 1.122 159 I CB -0.356 36.914 38.000 -1.215 0.000 1.013 159 I HN 0.550 nan 8.210 nan 0.000 0.405 160 G N 2.646 111.383 108.800 -0.104 0.000 2.547 160 G HA2 -0.385 3.575 3.960 0.000 0.000 0.271 160 G HA3 -0.385 3.575 3.960 0.000 0.000 0.271 160 G C 0.612 175.498 174.900 -0.024 0.000 1.209 160 G CA 0.862 45.942 45.100 -0.034 0.000 0.959 160 G HN 0.628 nan 8.290 nan 0.000 0.563 161 T N -2.746 111.817 114.554 0.014 0.000 2.985 161 T HA 0.389 4.739 4.350 0.000 0.000 0.254 161 T C 0.648 175.383 174.700 0.058 0.000 1.021 161 T CA 1.120 63.236 62.100 0.026 0.000 0.957 161 T CB 0.474 69.355 68.868 0.022 0.000 1.047 161 T HN 0.550 nan 8.240 nan 0.000 0.511 162 Q N 1.599 121.452 119.800 0.090 0.000 2.430 162 Q HA 0.382 4.723 4.340 0.000 0.000 0.245 162 Q C 0.857 177.007 176.000 0.250 0.000 1.021 162 Q CA -0.243 55.630 55.803 0.117 0.000 0.867 162 Q CB 1.744 30.521 28.738 0.064 0.000 1.210 162 Q HN 0.140 nan 8.270 nan 0.000 0.487 163 V N 2.710 122.783 119.914 0.265 0.000 2.867 163 V HA -0.215 3.905 4.120 0.000 0.000 0.260 163 V C 0.795 177.178 176.094 0.482 0.000 1.099 163 V CA 2.391 64.964 62.300 0.456 0.000 1.122 163 V CB 0.041 32.051 31.823 0.312 0.000 0.708 163 V HN 0.680 nan 8.190 nan 0.000 0.490 164 D N -0.898 119.623 120.400 0.202 0.000 2.363 164 D HA 0.021 4.661 4.640 0.000 0.000 0.214 164 D C 0.858 176.867 176.300 -0.485 0.000 1.093 164 D CA 0.570 54.600 54.000 0.050 0.000 0.837 164 D CB -0.696 40.151 40.800 0.079 0.000 0.948 164 D HN 0.778 nan 8.370 nan 0.000 0.507 165 N N -0.385 117.941 118.700 -0.625 0.000 2.073 165 N HA -0.002 4.738 4.740 0.000 0.000 0.227 165 N C 0.622 175.675 175.510 -0.762 0.000 1.367 165 N CA -0.556 51.929 53.050 -0.942 0.000 0.775 165 N CB -0.600 37.614 38.487 -0.456 0.000 1.234 165 N HN 0.100 nan 8.380 nan 0.000 0.512 166 F N 0.639 120.347 119.950 -0.403 0.000 2.269 166 F HA 0.131 4.658 4.527 0.000 0.000 0.301 166 F C 1.664 177.383 175.800 -0.135 0.000 1.082 166 F CA 0.230 58.127 58.000 -0.171 0.000 1.360 166 F CB -0.585 38.393 39.000 -0.036 0.000 1.041 166 F HN 0.237 nan 8.300 nan 0.000 0.512 167 W N 0.512 121.488 121.300 -0.540 0.000 3.139 167 W HA 0.363 5.023 4.660 0.000 0.000 0.260 167 W C 0.889 177.346 176.519 -0.103 0.000 1.312 167 W CA -0.029 57.108 57.345 -0.347 0.000 1.606 167 W CB -0.740 28.301 29.460 -0.699 0.000 1.118 167 W HN 0.024 nan 8.180 nan 0.000 0.675 168 L N 1.049 121.934 121.223 -0.563 0.000 2.316 168 L HA 0.092 4.432 4.340 0.000 0.000 0.207 168 L C 1.831 178.638 176.870 -0.106 0.000 1.070 168 L CA 0.797 55.447 54.840 -0.316 0.000 0.820 168 L CB -0.214 41.538 42.059 -0.512 0.000 0.992 168 L HN 0.047 nan 8.230 nan 0.000 0.466 169 V N -3.889 115.951 119.914 -0.123 0.000 3.330 169 V HA 0.704 4.824 4.120 0.000 0.000 0.309 169 V C 0.484 176.587 176.094 0.015 0.000 1.481 169 V CA -0.022 62.260 62.300 -0.030 0.000 1.068 169 V CB -0.240 31.552 31.823 -0.052 0.000 0.935 169 V HN 0.369 nan 8.190 nan 0.000 0.453 170 G N 1.716 110.540 108.800 0.039 0.000 2.603 170 G HA2 -0.041 3.919 3.960 0.000 0.000 0.686 170 G HA3 -0.041 3.919 3.960 0.000 0.000 0.686 170 G C -1.891 173.060 174.900 0.085 0.000 1.286 170 G CA -0.120 45.026 45.100 0.076 0.000 0.871 170 G HN 0.248 nan 8.290 nan 0.000 0.568 171 P HA 0.166 nan 4.420 nan 0.000 0.245 171 P C 0.909 178.262 177.300 0.089 0.000 1.212 171 P CA 0.158 63.298 63.100 0.068 0.000 0.774 171 P CB 0.209 31.932 31.700 0.039 0.000 0.999 172 L N 0.968 122.276 121.223 0.142 0.000 2.462 172 L HA 0.162 4.502 4.340 0.000 0.000 0.272 172 L C 0.132 177.106 176.870 0.173 0.000 1.166 172 L CA 0.848 55.788 54.840 0.167 0.000 0.880 172 L CB -0.210 42.012 42.059 0.270 0.000 1.142 172 L HN -0.149 nan 8.230 nan 0.000 0.473 173 K N 5.750 126.233 120.400 0.139 0.000 2.509 173 K HA 0.666 4.986 4.320 0.000 0.000 0.266 173 K C -1.510 175.140 176.600 0.085 0.000 0.987 173 K CA -0.906 55.466 56.287 0.142 0.000 0.868 173 K CB 2.726 35.283 32.500 0.095 0.000 1.421 173 K HN 0.607 nan 8.250 nan 0.000 0.444 174 I N 0.423 121.067 120.570 0.124 0.000 2.908 174 I HA 0.229 4.399 4.170 0.000 0.000 0.300 174 I C -0.885 175.378 176.117 0.242 0.000 1.385 174 I CA -0.370 60.942 61.300 0.020 0.000 1.004 174 I CB 2.519 40.346 38.000 -0.289 0.000 1.309 174 I HN 0.831 nan 8.210 nan 0.000 0.449 175 T N 2.048 116.709 114.554 0.179 0.000 2.927 175 T HA 0.517 4.867 4.350 0.000 0.000 0.281 175 T C -2.334 172.609 174.700 0.405 0.000 0.998 175 T CA -1.675 60.610 62.100 0.307 0.000 1.019 175 T CB 1.626 70.588 68.868 0.157 0.000 1.061 175 T HN 0.341 nan 8.240 nan 0.000 0.518 176 P HA 0.000 nan 4.420 nan 0.000 0.218 176 P C 1.655 179.119 177.300 0.273 0.000 1.149 176 P CA 0.301 63.683 63.100 0.471 0.000 0.817 176 P CB -0.059 31.830 31.700 0.315 0.000 0.785 177 V N -0.267 119.760 119.914 0.188 0.000 2.358 177 V HA -0.262 3.858 4.120 0.000 0.000 0.246 177 V C 2.406 178.564 176.094 0.106 0.000 1.047 177 V CA 1.834 64.211 62.300 0.128 0.000 1.035 177 V CB -1.156 30.720 31.823 0.088 0.000 0.658 177 V HN 0.174 nan 8.190 nan 0.000 0.452 178 Q N -0.686 119.162 119.800 0.081 0.000 2.119 178 Q HA -0.186 4.154 4.340 0.000 0.000 0.201 178 Q C 2.313 178.332 176.000 0.031 0.000 0.972 178 Q CA 1.334 57.152 55.803 0.026 0.000 0.847 178 Q CB -0.124 28.580 28.738 -0.056 0.000 0.903 178 Q HN 0.646 nan 8.270 nan 0.000 0.433 179 E N 0.164 120.383 120.200 0.031 0.000 2.072 179 E HA -0.148 4.203 4.350 0.000 0.000 0.191 179 E C 2.132 178.829 176.600 0.162 0.000 0.985 179 E CA 0.949 57.365 56.400 0.027 0.000 0.801 179 E CB -0.119 29.531 29.700 -0.084 0.000 0.750 179 E HN 0.159 nan 8.360 nan 0.000 0.452 180 V N 2.228 122.244 119.914 0.168 0.000 2.515 180 V HA -0.195 3.925 4.120 0.000 0.000 0.250 180 V C 1.666 177.841 176.094 0.136 0.000 1.058 180 V CA 1.543 63.942 62.300 0.165 0.000 1.064 180 V CB -0.315 31.616 31.823 0.180 0.000 0.675 180 V HN 0.192 nan 8.190 nan 0.000 0.461 181 N N -0.382 118.393 118.700 0.126 0.000 2.270 181 N HA -0.122 4.618 4.740 0.000 0.000 0.181 181 N C 1.634 177.208 175.510 0.105 0.000 1.016 181 N CA 1.688 54.794 53.050 0.093 0.000 0.870 181 N CB -0.414 38.120 38.487 0.078 0.000 0.979 181 N HN 0.644 nan 8.380 nan 0.000 0.431 182 F N 1.764 121.733 119.950 0.031 0.000 2.146 182 F HA -0.026 4.501 4.527 0.000 0.000 0.298 182 F C 2.168 177.992 175.800 0.040 0.000 1.096 182 F CA 1.182 59.221 58.000 0.064 0.000 1.275 182 F CB -0.165 38.911 39.000 0.126 0.000 1.008 182 F HN 0.002 nan 8.300 nan 0.000 0.480 183 A N -0.224 122.680 122.820 0.140 0.000 1.902 183 A HA -0.216 4.104 4.320 0.000 0.000 0.217 183 A C 1.923 179.396 177.584 -0.184 0.000 1.181 183 A CA 1.943 54.009 52.037 0.049 0.000 0.623 183 A CB -1.162 17.947 19.000 0.181 0.000 0.818 183 A HN 0.493 nan 8.150 nan 0.000 0.443 184 D N -0.001 120.350 120.400 -0.081 0.000 2.097 184 D HA -0.157 4.483 4.640 0.000 0.000 0.195 184 D C 1.327 177.564 176.300 -0.106 0.000 0.989 184 D CA 1.601 55.569 54.000 -0.053 0.000 0.827 184 D CB -0.222 40.588 40.800 0.016 0.000 0.966 184 D HN 0.344 nan 8.370 nan 0.000 0.456 185 D N -0.351 119.947 120.400 -0.171 0.000 2.104 185 D HA -0.146 4.494 4.640 0.000 0.000 0.194 185 D C 2.086 178.183 176.300 -0.339 0.000 0.994 185 D CA 0.568 54.445 54.000 -0.206 0.000 0.830 185 D CB -0.477 40.203 40.800 -0.200 0.000 0.959 185 D HN 0.229 nan 8.370 nan 0.000 0.452 186 L N 0.924 121.821 121.223 -0.544 0.000 2.017 186 L HA -0.047 4.293 4.340 0.000 0.000 0.208 186 L C 2.122 178.551 176.870 -0.734 0.000 1.073 186 L CA 1.846 56.337 54.840 -0.581 0.000 0.745 186 L CB -0.888 40.806 42.059 -0.607 0.000 0.894 186 L HN -0.018 nan 8.230 nan 0.000 0.432 187 A N -1.143 120.989 122.820 -1.146 0.000 1.940 187 A HA -0.268 4.052 4.320 0.000 0.000 0.219 187 A C 1.780 178.734 177.584 -1.049 0.000 1.176 187 A CA 2.103 53.158 52.037 -1.636 0.000 0.631 187 A CB -1.063 16.731 19.000 -2.010 0.000 0.814 187 A HN 0.736 nan 8.150 nan 0.000 0.446 188 H N -0.783 117.990 119.070 -0.495 0.000 2.517 188 H HA 0.184 4.741 4.556 0.000 0.000 0.282 188 H C -0.010 175.177 175.328 -0.234 0.000 1.023 188 H CA 0.129 55.993 56.048 -0.306 0.000 1.169 188 H CB 0.139 29.762 29.762 -0.232 0.000 1.454 188 H HN 0.451 nan 8.280 nan 0.000 0.556 189 N N 0.746 119.321 118.700 -0.209 0.000 2.735 189 N HA -0.220 4.520 4.740 0.000 0.000 0.248 189 N C 0.463 175.922 175.510 -0.085 0.000 1.083 189 N CA 0.567 53.534 53.050 -0.138 0.000 0.703 189 N CB -0.873 37.552 38.487 -0.103 0.000 1.005 189 N HN 0.582 nan 8.380 nan 0.000 0.550 190 R N -0.380 120.063 120.500 -0.095 0.000 2.312 190 R HA 0.234 4.574 4.340 0.000 0.000 0.205 190 R C 0.829 177.090 176.300 -0.064 0.000 0.904 190 R CA -0.006 56.052 56.100 -0.070 0.000 1.052 190 R CB 0.420 30.678 30.300 -0.070 0.000 1.014 190 R HN 0.216 nan 8.270 nan 0.000 0.503 191 L N 3.159 124.345 121.223 -0.062 0.000 2.467 191 L HA 0.114 4.454 4.340 0.000 0.000 0.270 191 L C -1.593 175.255 176.870 -0.036 0.000 1.205 191 L CA -1.567 53.270 54.840 -0.005 0.000 0.828 191 L CB 0.206 42.334 42.059 0.116 0.000 1.101 191 L HN -0.168 nan 8.230 nan 0.000 0.479 192 P HA 0.149 nan 4.420 nan 0.000 0.226 192 P C -1.048 175.884 177.300 -0.613 0.000 1.783 192 P CA 0.376 63.273 63.100 -0.338 0.000 0.980 192 P CB -0.445 31.054 31.700 -0.335 0.000 1.967 193 F N -0.235 119.690 119.950 -0.041 0.000 2.599 193 F HA 0.364 4.891 4.527 0.000 0.000 0.311 193 F C 0.933 176.706 175.800 -0.046 0.000 1.076 193 F CA -1.331 56.642 58.000 -0.044 0.000 0.937 193 F CB 1.824 40.791 39.000 -0.055 0.000 1.282 193 F HN -0.305 nan 8.300 nan 0.000 0.460 194 K N 2.011 122.506 120.400 0.159 0.000 2.559 194 K HA 0.004 4.324 4.320 0.000 0.000 0.279 194 K C 0.961 177.597 176.600 0.059 0.000 0.967 194 K CA -0.015 56.316 56.287 0.074 0.000 1.000 194 K CB 0.449 32.984 32.500 0.059 0.000 0.890 194 K HN 0.598 nan 8.250 nan 0.000 0.501 195 L N 0.938 122.176 121.223 0.024 0.000 2.275 195 L HA -0.100 4.240 4.340 0.000 0.000 0.215 195 L C 1.339 178.206 176.870 -0.006 0.000 1.119 195 L CA 1.469 56.310 54.840 0.002 0.000 0.790 195 L CB -0.460 41.592 42.059 -0.012 0.000 0.919 195 L HN 0.517 nan 8.230 nan 0.000 0.443 196 E N 0.501 120.703 120.200 0.004 0.000 2.072 196 E HA -0.108 4.242 4.350 0.000 0.000 0.190 196 E C 2.115 178.707 176.600 -0.014 0.000 0.982 196 E CA 1.724 58.123 56.400 -0.002 0.000 0.803 196 E CB -0.842 28.863 29.700 0.008 0.000 0.755 196 E HN 0.551 nan 8.360 nan 0.000 0.453 197 T N 1.244 115.790 114.554 -0.014 0.000 2.684 197 T HA -0.211 4.139 4.350 0.000 0.000 0.267 197 T C 1.812 176.462 174.700 -0.083 0.000 1.036 197 T CA 1.543 63.610 62.100 -0.055 0.000 1.148 197 T CB -0.298 68.539 68.868 -0.053 0.000 0.863 197 T HN 0.202 nan 8.240 nan 0.000 0.436 198 Q N 0.365 120.130 119.800 -0.058 0.000 2.084 198 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 198 Q C 2.523 178.481 176.000 -0.071 0.000 0.978 198 Q CA 0.972 56.725 55.803 -0.082 0.000 0.844 198 Q CB -0.101 28.596 28.738 -0.068 0.000 0.898 198 Q HN 0.452 nan 8.270 nan 0.000 0.426 199 E N 0.983 121.153 120.200 -0.051 0.000 2.110 199 E HA -0.174 4.176 4.350 0.000 0.000 0.193 199 E C 1.761 178.353 176.600 -0.013 0.000 0.988 199 E CA 0.958 57.337 56.400 -0.035 0.000 0.804 199 E CB 0.011 29.696 29.700 -0.025 0.000 0.745 199 E HN 0.450 nan 8.360 nan 0.000 0.458 200 E N 0.264 120.452 120.200 -0.020 0.000 2.051 200 E HA -0.126 4.224 4.350 0.000 0.000 0.192 200 E C 2.213 178.810 176.600 -0.005 0.000 0.991 200 E CA 1.177 57.571 56.400 -0.010 0.000 0.799 200 E CB 0.054 29.740 29.700 -0.023 0.000 0.748 200 E HN 0.017 nan 8.360 nan 0.000 0.449 201 V N 1.521 121.417 119.914 -0.030 0.000 2.427 201 V HA -0.244 3.876 4.120 0.000 0.000 0.248 201 V C 2.082 178.202 176.094 0.042 0.000 1.051 201 V CA 1.613 63.901 62.300 -0.020 0.000 1.048 201 V CB -0.372 31.406 31.823 -0.076 0.000 0.666 201 V HN 0.192 nan 8.190 nan 0.000 0.456 202 K N 0.182 120.617 120.400 0.058 0.000 2.057 202 K HA -0.188 4.132 4.320 0.000 0.000 0.207 202 K C 2.202 178.908 176.600 0.176 0.000 1.049 202 K CA 1.380 57.748 56.287 0.136 0.000 0.931 202 K CB -0.217 32.320 32.500 0.062 0.000 0.714 202 K HN 0.423 nan 8.250 nan 0.000 0.440 203 K N 0.422 120.898 120.400 0.127 0.000 2.211 203 K HA -0.078 4.242 4.320 0.000 0.000 0.204 203 K C 1.911 178.587 176.600 0.126 0.000 1.047 203 K CA 1.265 57.645 56.287 0.155 0.000 0.935 203 K CB -0.047 32.505 32.500 0.086 0.000 0.728 203 K HN 0.149 nan 8.250 nan 0.000 0.452 204 M N 0.254 119.906 119.600 0.088 0.000 2.492 204 M HA -0.045 4.435 4.480 0.000 0.000 0.262 204 M C 1.129 177.454 176.300 0.041 0.000 1.090 204 M CA 1.075 56.405 55.300 0.051 0.000 1.110 204 M CB 0.157 32.776 32.600 0.031 0.000 1.407 204 M HN 0.074 nan 8.290 nan 0.000 0.470 205 L N -0.015 121.260 121.223 0.087 0.000 2.667 205 L HA 0.196 4.536 4.340 0.000 0.000 0.232 205 L C 0.239 177.059 176.870 -0.084 0.000 1.138 205 L CA -0.531 54.326 54.840 0.029 0.000 0.921 205 L CB -0.025 42.049 42.059 0.026 0.000 1.180 205 L HN 0.169 nan 8.230 nan 0.000 0.487 206 L N 2.294 123.420 121.223 -0.161 0.000 2.456 206 L HA 0.080 4.420 4.340 0.000 0.000 0.277 206 L C 0.814 177.508 176.870 -0.293 0.000 1.124 206 L CA 0.663 55.193 54.840 -0.517 0.000 0.880 206 L CB 0.297 42.074 42.059 -0.470 0.000 1.192 206 L HN 0.232 nan 8.230 nan 0.000 0.463 207 I N 1.146 121.545 120.570 -0.285 0.000 4.227 207 I HA 0.449 4.619 4.170 0.000 0.000 0.334 207 I C 0.271 176.300 176.117 -0.147 0.000 1.341 207 I CA -0.387 60.826 61.300 -0.144 0.000 1.123 207 I CB 0.003 37.973 38.000 -0.049 0.000 1.097 207 I HN 0.568 nan 8.210 nan 0.000 0.399 208 K N 1.255 121.516 120.400 -0.230 0.000 2.639 208 K HA 0.411 4.731 4.320 0.000 0.000 0.279 208 K C -1.686 174.767 176.600 -0.245 0.000 0.976 208 K CA -0.449 55.700 56.287 -0.230 0.000 0.861 208 K CB 2.080 34.406 32.500 -0.291 0.000 1.436 208 K HN 0.159 nan 8.250 nan 0.000 0.400 209 E N 1.846 121.924 120.200 -0.203 0.000 2.234 209 E HA 0.514 4.864 4.350 0.000 0.000 0.266 209 E C -1.535 174.973 176.600 -0.154 0.000 0.877 209 E CA -1.094 55.209 56.400 -0.162 0.000 0.758 209 E CB 2.619 32.245 29.700 -0.123 0.000 1.170 209 E HN 0.198 nan 8.360 nan 0.000 0.415 210 V N 3.030 122.863 119.914 -0.135 0.000 2.610 210 V HA 0.176 4.296 4.120 0.000 0.000 0.298 210 V C -0.284 175.763 176.094 -0.078 0.000 1.067 210 V CA -0.967 61.259 62.300 -0.123 0.000 0.894 210 V CB 1.447 33.167 31.823 -0.173 0.000 1.015 210 V HN 0.897 nan 8.190 nan 0.000 0.432 211 N N 3.780 122.445 118.700 -0.059 0.000 2.705 211 N HA -0.241 4.499 4.740 0.000 0.000 0.255 211 N C 1.156 176.652 175.510 -0.023 0.000 1.008 211 N CA 0.644 53.673 53.050 -0.036 0.000 0.742 211 N CB -0.613 37.855 38.487 -0.031 0.000 0.906 211 N HN 1.509 nan 8.380 nan 0.000 0.541 212 G N -1.697 107.090 108.800 -0.023 0.000 2.212 212 G HA2 -0.356 3.604 3.960 0.000 0.000 0.266 212 G HA3 -0.356 3.604 3.960 0.000 0.000 0.266 212 G C 0.110 175.011 174.900 0.002 0.000 0.978 212 G CA 0.527 45.622 45.100 -0.007 0.000 0.632 212 G HN 0.491 nan 8.290 nan 0.000 0.537 213 S N 0.664 116.357 115.700 -0.011 0.000 2.508 213 S HA 0.609 5.079 4.470 0.000 0.000 0.284 213 S C 0.074 174.658 174.600 -0.027 0.000 1.192 213 S CA -0.482 57.721 58.200 0.004 0.000 1.070 213 S CB 1.584 64.785 63.200 0.002 0.000 1.004 213 S HN 0.399 nan 8.310 nan 0.000 0.493 214 K N 2.332 122.737 120.400 0.007 0.000 2.244 214 K HA 0.517 4.837 4.320 0.000 0.000 0.260 214 K C -0.948 175.594 176.600 -0.095 0.000 0.951 214 K CA -0.381 55.858 56.287 -0.080 0.000 0.826 214 K CB 1.498 33.979 32.500 -0.031 0.000 1.108 214 K HN 0.513 nan 8.250 nan 0.000 0.433 215 I N 3.808 124.234 120.570 -0.240 0.000 2.330 215 I HA 0.239 4.409 4.170 0.000 0.000 0.289 215 I C -0.953 174.913 176.117 -0.419 0.000 1.001 215 I CA -0.862 60.334 61.300 -0.174 0.000 1.193 215 I CB 0.573 38.531 38.000 -0.070 0.000 1.345 215 I HN 0.435 nan 8.210 nan 0.000 0.461 216 Y N 5.271 125.250 120.300 -0.535 0.000 2.331 216 Y HA 0.764 5.314 4.550 0.000 0.000 0.338 216 Y C 0.367 175.852 175.900 -0.691 0.000 0.992 216 Y CA -0.474 57.158 58.100 -0.780 0.000 1.121 216 Y CB 1.805 39.323 38.460 -1.570 0.000 1.184 216 Y HN 0.650 nan 8.280 nan 0.000 0.469 217 A N 2.696 125.369 122.820 -0.245 0.000 2.586 217 A HA 0.765 5.085 4.320 0.000 0.000 0.291 217 A C -1.918 175.646 177.584 -0.034 0.000 1.062 217 A CA -1.004 50.963 52.037 -0.117 0.000 0.666 217 A CB 1.825 20.877 19.000 0.088 0.000 1.281 217 A HN 0.462 nan 8.150 nan 0.000 0.421 218 K N 0.601 121.008 120.400 0.010 0.000 2.471 218 K HA 0.647 4.967 4.320 0.000 0.000 0.252 218 K C -0.042 176.602 176.600 0.073 0.000 0.938 218 K CA 0.341 56.638 56.287 0.016 0.000 0.796 218 K CB 1.599 34.083 32.500 -0.026 0.000 1.161 218 K HN 1.133 nan 8.250 nan 0.000 0.425 219 S N 1.528 117.283 115.700 0.092 0.000 2.645 219 S HA 0.854 5.324 4.470 0.000 0.000 0.266 219 S C 0.245 174.958 174.600 0.187 0.000 1.258 219 S CA -0.270 58.019 58.200 0.149 0.000 0.990 219 S CB 1.347 64.627 63.200 0.133 0.000 0.967 219 S HN 0.767 nan 8.310 nan 0.000 0.556 220 G N -0.520 108.449 108.800 0.283 0.000 2.759 220 G HA2 0.487 4.447 3.960 0.000 0.000 0.297 220 G HA3 0.487 4.447 3.960 0.000 0.000 0.297 220 G C -2.259 172.916 174.900 0.459 0.000 1.434 220 G CA -0.607 44.717 45.100 0.373 0.000 0.980 220 G HN 0.703 nan 8.290 nan 0.000 0.531 221 W N 2.432 123.880 121.300 0.247 0.000 2.740 221 W HA 0.548 5.208 4.660 0.000 0.000 0.316 221 W C -0.107 176.528 176.519 0.193 0.000 1.020 221 W CA -1.625 55.833 57.345 0.187 0.000 1.278 221 W CB 1.465 31.011 29.460 0.143 0.000 1.224 221 W HN 0.913 nan 8.180 nan 0.000 0.393 222 G N 4.910 114.055 108.800 0.574 0.000 2.639 222 G HA2 0.303 4.263 3.960 0.000 0.000 0.312 222 G HA3 0.303 4.263 3.960 0.000 0.000 0.312 222 G C 0.532 175.652 174.900 0.367 0.000 0.911 222 G CA -0.321 45.015 45.100 0.394 0.000 1.410 222 G HN 0.521 nan 8.290 nan 0.000 0.469 223 M N 2.030 121.767 119.600 0.229 0.000 2.558 223 M HA 0.100 4.580 4.480 0.000 0.000 0.255 223 M C 2.186 178.534 176.300 0.080 0.000 1.113 223 M CA 0.663 56.030 55.300 0.111 0.000 1.097 223 M CB 0.701 33.228 32.600 -0.121 0.000 1.426 223 M HN 0.502 nan 8.290 nan 0.000 0.488 224 G N 0.889 109.732 108.800 0.072 0.000 3.314 224 G HA2 0.355 4.315 3.960 0.000 0.000 0.238 224 G HA3 0.355 4.315 3.960 0.000 0.000 0.238 224 G C 0.167 175.100 174.900 0.054 0.000 1.184 224 G CA -0.069 45.055 45.100 0.039 0.000 0.806 224 G HN 0.311 nan 8.290 nan 0.000 0.536 225 V N -3.827 116.141 119.914 0.090 0.000 3.130 225 V HA 0.889 5.009 4.120 0.000 0.000 0.310 225 V C -0.736 175.416 176.094 0.097 0.000 1.158 225 V CA -0.883 61.472 62.300 0.091 0.000 1.029 225 V CB 1.868 33.761 31.823 0.117 0.000 1.057 225 V HN -0.100 nan 8.190 nan 0.000 0.436 226 T N 3.246 117.848 114.554 0.081 0.000 2.881 226 T HA 0.674 5.024 4.350 0.000 0.000 0.291 226 T C -2.201 172.543 174.700 0.073 0.000 0.990 226 T CA -0.503 61.642 62.100 0.075 0.000 0.976 226 T CB 1.387 70.289 68.868 0.056 0.000 0.970 226 T HN 1.025 nan 8.240 nan 0.000 0.438 227 P HA 0.307 nan 4.420 nan 0.000 0.274 227 P C -0.754 176.606 177.300 0.099 0.000 1.256 227 P CA -0.690 62.457 63.100 0.078 0.000 0.795 227 P CB 0.897 32.633 31.700 0.060 0.000 1.038 228 Q N -0.348 119.516 119.800 0.105 0.000 2.293 228 Q HA 0.410 4.750 4.340 0.000 0.000 0.251 228 Q C -0.398 175.626 176.000 0.041 0.000 0.930 228 Q CA -0.587 55.306 55.803 0.150 0.000 0.893 228 Q CB 1.643 30.548 28.738 0.278 0.000 1.215 228 Q HN 0.259 nan 8.270 nan 0.000 0.425 229 V N 1.602 121.539 119.914 0.038 0.000 2.547 229 V HA 0.842 4.962 4.120 0.000 0.000 0.299 229 V C -0.338 175.622 176.094 -0.224 0.000 1.040 229 V CA -0.261 61.926 62.300 -0.188 0.000 0.913 229 V CB 1.630 33.311 31.823 -0.237 0.000 0.992 229 V HN 0.813 nan 8.190 nan 0.000 0.449 230 G N 4.624 113.173 108.800 -0.418 0.000 2.495 230 G HA2 0.674 4.634 3.960 0.000 0.000 0.318 230 G HA3 0.674 4.634 3.960 0.000 0.000 0.318 230 G C -1.917 172.811 174.900 -0.286 0.000 1.257 230 G CA -0.609 44.294 45.100 -0.328 0.000 0.962 230 G HN 0.750 nan 8.290 nan 0.000 0.483 231 W N 0.265 121.545 121.300 -0.033 0.000 3.031 231 W HA 0.655 5.315 4.660 -0.000 0.000 0.337 231 W C -1.083 175.467 176.519 0.052 0.000 1.187 231 W CA -0.869 56.492 57.345 0.026 0.000 1.166 231 W CB 2.711 32.215 29.460 0.073 0.000 1.437 231 W HN 0.457 nan 8.180 nan 0.000 0.551 232 L N 2.568 124.031 121.223 0.400 0.000 2.666 232 L HA 0.528 4.868 4.340 0.000 0.000 0.258 232 L C -0.994 176.108 176.870 0.387 0.000 0.991 232 L CA 0.041 55.068 54.840 0.312 0.000 0.916 232 L CB 1.249 43.445 42.059 0.229 0.000 1.199 232 L HN 0.329 nan 8.230 nan 0.000 0.439 233 T N 3.048 117.737 114.554 0.225 0.000 2.807 233 T HA 0.956 5.306 4.350 0.000 0.000 0.279 233 T C 0.139 174.745 174.700 -0.156 0.000 0.993 233 T CA 0.035 62.173 62.100 0.063 0.000 0.970 233 T CB 1.718 70.633 68.868 0.078 0.000 0.950 233 T HN 0.885 nan 8.240 nan 0.000 0.441 234 G N 1.606 110.040 108.800 -0.611 0.000 2.485 234 G HA2 0.589 4.549 3.960 0.000 0.000 0.182 234 G HA3 0.589 4.549 3.960 0.000 0.000 0.182 234 G C -2.335 172.229 174.900 -0.561 0.000 1.172 234 G CA -0.450 44.340 45.100 -0.517 0.000 0.996 234 G HN 0.874 nan 8.290 nan 0.000 0.496 235 W N -1.353 119.688 121.300 -0.431 0.000 3.059 235 W HA 0.724 5.384 4.660 0.000 0.000 0.329 235 W C -1.643 175.052 176.519 0.292 0.000 1.246 235 W CA -1.258 56.043 57.345 -0.073 0.000 1.190 235 W CB 0.997 30.422 29.460 -0.059 0.000 1.423 235 W HN 0.479 nan 8.180 nan 0.000 0.571 236 V N 1.823 122.053 119.914 0.528 0.000 2.435 236 V HA 0.355 4.475 4.120 0.000 0.000 0.290 236 V C -0.503 175.830 176.094 0.399 0.000 1.030 236 V CA -0.708 61.813 62.300 0.369 0.000 0.881 236 V CB 1.444 33.445 31.823 0.297 0.000 0.983 236 V HN 0.621 nan 8.190 nan 0.000 0.445 237 E N 3.814 124.216 120.200 0.337 0.000 2.073 237 E HA 0.342 4.692 4.350 0.000 0.000 0.269 237 E C -0.514 176.198 176.600 0.186 0.000 0.917 237 E CA -0.449 56.135 56.400 0.306 0.000 0.757 237 E CB 0.867 30.788 29.700 0.369 0.000 1.111 237 E HN 0.695 nan 8.360 nan 0.000 0.410 238 Q N 1.809 121.698 119.800 0.150 0.000 2.368 238 Q HA 0.258 4.598 4.340 0.000 0.000 0.237 238 Q C 1.131 177.180 176.000 0.082 0.000 0.987 238 Q CA 0.064 55.928 55.803 0.101 0.000 0.896 238 Q CB 1.263 30.055 28.738 0.091 0.000 1.241 238 Q HN 0.721 nan 8.270 nan 0.000 0.485 239 A N 2.422 125.277 122.820 0.058 0.000 1.903 239 A HA -0.307 4.013 4.320 0.000 0.000 0.219 239 A C 1.518 179.130 177.584 0.046 0.000 1.191 239 A CA 2.362 54.427 52.037 0.046 0.000 0.638 239 A CB -1.025 17.994 19.000 0.031 0.000 0.823 239 A HN 0.952 nan 8.150 nan 0.000 0.451 240 N N -0.899 117.828 118.700 0.046 0.000 2.666 240 N HA 0.230 4.970 4.740 0.000 0.000 0.194 240 N C 1.046 176.584 175.510 0.048 0.000 1.220 240 N CA 1.577 54.652 53.050 0.042 0.000 0.928 240 N CB -0.527 37.983 38.487 0.040 0.000 0.997 240 N HN 0.967 nan 8.380 nan 0.000 0.447 241 G N -0.697 108.138 108.800 0.059 0.000 2.225 241 G HA2 -0.399 3.561 3.960 0.000 0.000 0.254 241 G HA3 -0.399 3.561 3.960 0.000 0.000 0.254 241 G C 0.056 174.998 174.900 0.071 0.000 0.988 241 G CA 0.368 45.504 45.100 0.060 0.000 0.625 241 G HN 0.685 nan 8.290 nan 0.000 0.527 242 K N 1.205 121.654 120.400 0.081 0.000 2.382 242 K HA 0.407 4.727 4.320 0.000 0.000 0.275 242 K C 0.026 176.705 176.600 0.132 0.000 1.009 242 K CA 0.111 56.459 56.287 0.102 0.000 0.970 242 K CB 0.167 32.723 32.500 0.093 0.000 0.934 242 K HN 0.262 nan 8.250 nan 0.000 0.479 243 K N 4.151 124.641 120.400 0.149 0.000 2.274 243 K HA 0.342 4.662 4.320 0.000 0.000 0.262 243 K C -1.019 175.715 176.600 0.223 0.000 0.961 243 K CA -0.765 55.621 56.287 0.164 0.000 0.833 243 K CB 1.287 33.728 32.500 -0.098 0.000 1.102 243 K HN 0.340 nan 8.250 nan 0.000 0.436 244 I N 5.158 125.901 120.570 0.288 0.000 2.428 244 I HA 0.240 4.410 4.170 0.000 0.000 0.279 244 I C -2.429 173.925 176.117 0.396 0.000 1.040 244 I CA -2.443 59.033 61.300 0.294 0.000 1.171 244 I CB 0.993 39.150 38.000 0.261 0.000 1.312 244 I HN 0.335 nan 8.210 nan 0.000 0.470 245 P HA 0.375 nan 4.420 nan 0.000 0.272 245 P C -0.942 176.557 177.300 0.332 0.000 1.223 245 P CA -0.069 63.195 63.100 0.273 0.000 0.784 245 P CB 0.513 32.315 31.700 0.170 0.000 0.923 246 F N -1.866 118.247 119.950 0.271 0.000 2.713 246 F HA 0.762 5.289 4.527 -0.000 0.000 0.311 246 F C -1.202 174.746 175.800 0.246 0.000 1.141 246 F CA -1.107 57.035 58.000 0.236 0.000 0.939 246 F CB 1.101 40.230 39.000 0.215 0.000 1.325 246 F HN 0.192 nan 8.300 nan 0.000 0.453 247 S N 2.855 118.862 115.700 0.511 0.000 2.706 247 S HA 0.554 5.024 4.470 0.000 0.000 0.270 247 S C -2.118 172.759 174.600 0.462 0.000 1.163 247 S CA -0.594 57.877 58.200 0.453 0.000 1.042 247 S CB 0.871 64.291 63.200 0.366 0.000 1.079 247 S HN 0.937 nan 8.310 nan 0.000 0.474 248 L N 5.358 126.860 121.223 0.466 0.000 2.289 248 L HA 0.678 5.018 4.340 0.000 0.000 0.285 248 L C -0.738 176.271 176.870 0.232 0.000 1.049 248 L CA 0.053 55.093 54.840 0.333 0.000 0.804 248 L CB 1.218 43.429 42.059 0.253 0.000 1.195 248 L HN 0.877 nan 8.230 nan 0.000 0.428 249 N N 6.778 125.507 118.700 0.049 0.000 2.454 249 N HA 0.533 5.273 4.740 0.000 0.000 0.291 249 N C -1.614 173.716 175.510 -0.299 0.000 1.079 249 N CA -0.386 52.454 53.050 -0.350 0.000 0.893 249 N CB 1.965 40.057 38.487 -0.659 0.000 1.512 249 N HN 0.826 nan 8.380 nan 0.000 0.497 250 L N -0.137 120.871 121.223 -0.359 0.000 2.502 250 L HA 0.689 5.029 4.340 0.000 0.000 0.253 250 L C -0.781 175.900 176.870 -0.314 0.000 1.070 250 L CA -0.855 53.849 54.840 -0.226 0.000 0.871 250 L CB 2.078 44.137 42.059 -0.001 0.000 1.487 250 L HN 0.430 nan 8.230 nan 0.000 0.408 251 E N 1.804 121.882 120.200 -0.204 0.000 2.229 251 E HA 0.340 4.690 4.350 0.000 0.000 0.283 251 E C -0.997 175.497 176.600 -0.177 0.000 1.030 251 E CA -0.855 55.440 56.400 -0.175 0.000 0.836 251 E CB 1.073 30.719 29.700 -0.091 0.000 1.068 251 E HN 0.466 nan 8.360 nan 0.000 0.401 252 M N 3.694 123.166 119.600 -0.213 0.000 2.180 252 M HA 0.286 4.766 4.480 0.000 0.000 0.358 252 M C -0.362 175.904 176.300 -0.057 0.000 1.233 252 M CA 0.024 55.157 55.300 -0.278 0.000 1.114 252 M CB 1.041 33.270 32.600 -0.619 0.000 1.594 252 M HN 0.376 nan 8.290 nan 0.000 0.467 253 K N 0.945 121.327 120.400 -0.031 0.000 2.267 253 K HA 0.389 4.709 4.320 0.000 0.000 0.246 253 K C -0.506 176.162 176.600 0.113 0.000 0.954 253 K CA -0.992 55.323 56.287 0.047 0.000 0.824 253 K CB 1.488 33.998 32.500 0.016 0.000 1.167 253 K HN 0.381 nan 8.250 nan 0.000 0.431 254 E N 0.517 120.786 120.200 0.115 0.000 2.652 254 E HA 0.002 4.352 4.350 0.000 0.000 0.255 254 E C 0.567 177.228 176.600 0.103 0.000 0.952 254 E CA 1.717 58.190 56.400 0.122 0.000 0.947 254 E CB 0.006 29.754 29.700 0.079 0.000 0.912 254 E HN 0.723 nan 8.360 nan 0.000 0.489 255 G N 3.742 112.618 108.800 0.126 0.000 2.198 255 G HA2 -0.316 3.644 3.960 0.000 0.000 0.257 255 G HA3 -0.316 3.644 3.960 0.000 0.000 0.257 255 G C 0.083 175.038 174.900 0.092 0.000 1.042 255 G CA 0.433 45.591 45.100 0.097 0.000 0.791 255 G HN 0.497 nan 8.290 nan 0.000 0.502 256 M N 0.873 120.553 119.600 0.133 0.000 2.436 256 M HA 0.628 5.108 4.480 0.000 0.000 0.331 256 M C 0.556 176.912 176.300 0.094 0.000 1.135 256 M CA -0.646 54.685 55.300 0.053 0.000 0.987 256 M CB 1.710 34.287 32.600 -0.038 0.000 1.687 256 M HN 0.279 nan 8.290 nan 0.000 0.445 257 S N 2.247 117.958 115.700 0.017 0.000 2.523 257 S HA 0.358 4.828 4.470 0.000 0.000 0.275 257 S C 1.167 175.744 174.600 -0.037 0.000 1.281 257 S CA -0.037 58.187 58.200 0.040 0.000 1.050 257 S CB 1.078 64.279 63.200 0.001 0.000 0.937 257 S HN 0.910 nan 8.310 nan 0.000 0.492 258 G N 2.744 111.602 108.800 0.097 0.000 2.462 258 G HA2 -0.195 3.766 3.960 0.000 0.000 0.220 258 G HA3 -0.195 3.766 3.960 0.000 0.000 0.220 258 G C 1.531 176.397 174.900 -0.057 0.000 1.121 258 G CA 0.940 46.056 45.100 0.026 0.000 0.758 258 G HN 1.030 nan 8.290 nan 0.000 0.559 259 S N 0.010 115.685 115.700 -0.042 0.000 2.595 259 S HA 0.030 4.500 4.470 0.000 0.000 0.235 259 S C 2.082 176.587 174.600 -0.158 0.000 0.974 259 S CA 0.688 58.836 58.200 -0.087 0.000 0.942 259 S CB -0.079 63.089 63.200 -0.054 0.000 0.766 259 S HN 0.175 nan 8.310 nan 0.000 0.536 260 I N 2.024 122.492 120.570 -0.170 0.000 2.439 260 I HA 0.066 4.236 4.170 0.000 0.000 0.251 260 I C 2.377 178.329 176.117 -0.275 0.000 1.139 260 I CA 0.751 61.923 61.300 -0.212 0.000 1.438 260 I CB -0.281 37.602 38.000 -0.195 0.000 1.085 260 I HN 0.174 nan 8.210 nan 0.000 0.427 261 R N 0.141 120.487 120.500 -0.257 0.000 2.096 261 R HA -0.132 4.208 4.340 0.000 0.000 0.235 261 R C 1.907 178.009 176.300 -0.329 0.000 1.127 261 R CA 1.810 57.760 56.100 -0.249 0.000 0.968 261 R CB -0.520 29.682 30.300 -0.164 0.000 0.861 261 R HN 0.415 nan 8.270 nan 0.000 0.440 262 N N 0.471 118.937 118.700 -0.390 0.000 2.171 262 N HA -0.115 4.625 4.740 0.000 0.000 0.184 262 N C 1.384 176.291 175.510 -1.004 0.000 1.021 262 N CA 1.150 53.751 53.050 -0.747 0.000 0.854 262 N CB 0.016 38.169 38.487 -0.555 0.000 0.994 262 N HN 0.284 nan 8.380 nan 0.000 0.426 263 E N 0.521 120.387 120.200 -0.557 0.000 2.077 263 E HA -0.101 4.249 4.350 0.000 0.000 0.193 263 E C 1.744 178.077 176.600 -0.446 0.000 0.989 263 E CA 0.818 56.972 56.400 -0.410 0.000 0.800 263 E CB -0.152 29.387 29.700 -0.268 0.000 0.746 263 E HN 0.379 nan 8.360 nan 0.000 0.452 264 I N 1.131 121.425 120.570 -0.461 0.000 2.315 264 I HA -0.218 3.953 4.170 0.000 0.000 0.248 264 I C 2.292 178.162 176.117 -0.411 0.000 1.117 264 I CA 1.009 62.014 61.300 -0.493 0.000 1.404 264 I CB -0.303 37.314 38.000 -0.638 0.000 1.071 264 I HN 0.109 nan 8.210 nan 0.000 0.419 265 T N -0.003 114.295 114.554 -0.427 0.000 2.737 265 T HA -0.169 4.181 4.350 0.000 0.000 0.265 265 T C 1.782 176.331 174.700 -0.252 0.000 1.038 265 T CA 1.444 63.331 62.100 -0.354 0.000 1.144 265 T CB -0.430 68.197 68.868 -0.401 0.000 0.866 265 T HN 0.346 nan 8.240 nan 0.000 0.434 266 Y N 1.393 121.532 120.300 -0.269 0.000 2.181 266 Y HA -0.074 4.476 4.550 0.000 0.000 0.288 266 Y C 2.695 178.450 175.900 -0.243 0.000 1.146 266 Y CA 0.457 58.414 58.100 -0.239 0.000 1.164 266 Y CB -0.148 38.195 38.460 -0.195 0.000 0.982 266 Y HN 0.128 nan 8.280 nan 0.000 0.515 267 K N 0.031 120.313 120.400 -0.197 0.000 2.097 267 K HA -0.118 4.202 4.320 0.000 0.000 0.205 267 K C 2.227 178.724 176.600 -0.171 0.000 1.050 267 K CA 1.449 57.516 56.287 -0.367 0.000 0.938 267 K CB -0.191 31.744 32.500 -0.942 0.000 0.718 267 K HN 0.140 nan 8.250 nan 0.000 0.442 268 S N 1.265 116.919 115.700 -0.076 0.000 2.355 268 S HA -0.083 4.387 4.470 0.000 0.000 0.222 268 S C 1.809 176.396 174.600 -0.022 0.000 1.031 268 S CA 0.831 59.084 58.200 0.088 0.000 0.993 268 S CB -0.133 63.110 63.200 0.072 0.000 0.859 268 S HN 0.079 nan 8.310 nan 0.000 0.453 269 L N 1.848 123.026 121.223 -0.075 0.000 2.083 269 L HA -0.017 4.323 4.340 0.000 0.000 0.209 269 L C 2.417 179.264 176.870 -0.040 0.000 1.083 269 L CA 1.601 56.395 54.840 -0.078 0.000 0.752 269 L CB -0.999 40.988 42.059 -0.120 0.000 0.899 269 L HN 0.380 nan 8.230 nan 0.000 0.433 270 E N -0.750 119.434 120.200 -0.027 0.000 2.072 270 E HA -0.222 4.128 4.350 0.000 0.000 0.190 270 E C 2.040 178.657 176.600 0.029 0.000 0.982 270 E CA 0.790 57.186 56.400 -0.007 0.000 0.803 270 E CB -0.093 29.595 29.700 -0.021 0.000 0.755 270 E HN 0.471 nan 8.360 nan 0.000 0.453 271 N N 0.782 119.517 118.700 0.059 0.000 2.205 271 N HA -0.169 4.571 4.740 0.000 0.000 0.186 271 N C 1.721 177.276 175.510 0.076 0.000 1.015 271 N CA 0.847 53.969 53.050 0.121 0.000 0.862 271 N CB -0.039 38.572 38.487 0.206 0.000 0.986 271 N HN 0.249 nan 8.380 nan 0.000 0.429 272 L N -0.332 120.842 121.223 -0.081 0.000 2.591 272 L HA 0.171 4.511 4.340 0.000 0.000 0.228 272 L C 1.320 178.152 176.870 -0.063 0.000 1.133 272 L CA 0.437 55.130 54.840 -0.245 0.000 0.880 272 L CB -0.116 41.779 42.059 -0.273 0.000 1.033 272 L HN 0.269 nan 8.230 nan 0.000 0.450 273 G N 0.320 109.132 108.800 0.020 0.000 2.143 273 G HA2 -0.299 3.661 3.960 0.000 0.000 0.248 273 G HA3 -0.299 3.661 3.960 0.000 0.000 0.248 273 G C 0.755 175.676 174.900 0.035 0.000 0.991 273 G CA 0.468 45.600 45.100 0.054 0.000 0.689 273 G HN 0.397 nan 8.290 nan 0.000 0.522 274 I N 0.147 120.729 120.570 0.019 0.000 2.617 274 I HA 0.197 4.367 4.170 0.000 0.000 0.256 274 I C 1.680 177.817 176.117 0.034 0.000 1.167 274 I CA 1.368 62.691 61.300 0.039 0.000 1.469 274 I CB -0.169 37.861 38.000 0.050 0.000 1.098 274 I HN 0.563 nan 8.210 nan 0.000 0.436 275 I N 0.000 120.575 120.570 0.008 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 275 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494