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 1f8v_1_B DATA FIRST_RESID 49 DATA SEQUENCE NPRLTDAGLA FLKCAFAAPD FSVDPGKGIP DNFHGRTLAI KDCNTTSVVF DATA SEQUENCE TPNTDTYIVV APVPGFAYFR AEVAVGAQPT TFVGVPYPTY ATNFGAGSQN DATA SEQUENCE GLPAVNNYSK FRYASMACGL YPTSNMMQFS GSVQVWRVDL NLSEAVNPAV DATA SEQUENCE TAITPAPGVF ANFVDKRING LRGIRPLAPR DNYSGNFIDG AYTFAFDKST DATA SEQUENCE DFEWCDFVRS LEFSESNVLG AATAMKLLAP GGGTDTTLTG LGNVNTLVYK DATA SEQUENCE ISTPTGAVNT AILRTWNCIE LQPYTDSALF QFSGVSPPFD PLALECYHNL DATA SEQUENCE KMRFPVAVSS REN 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 49 N HA 0.000 nan 4.740 nan 0.000 0.220 49 N C 0.000 175.504 175.510 -0.009 0.000 1.280 49 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 49 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 50 P HA 0.618 nan 4.420 nan 0.000 0.338 50 P C -1.140 176.150 177.300 -0.017 0.000 1.273 50 P CA -0.125 62.962 63.100 -0.021 0.000 0.778 50 P CB 1.563 33.241 31.700 -0.036 0.000 1.452 51 R N -1.885 118.602 120.500 -0.021 0.000 2.831 51 R HA 0.521 4.861 4.340 0.000 0.000 0.266 51 R C -1.013 175.275 176.300 -0.019 0.000 1.051 51 R CA -0.873 55.218 56.100 -0.013 0.000 0.943 51 R CB -0.062 30.233 30.300 -0.008 0.000 1.228 51 R HN 0.248 nan 8.270 nan 0.000 0.467 52 L N 1.601 122.820 121.223 -0.007 0.000 2.514 52 L HA 0.154 4.494 4.340 0.000 0.000 0.280 52 L C 0.738 177.599 176.870 -0.015 0.000 1.223 52 L CA 0.748 55.585 54.840 -0.004 0.000 0.864 52 L CB -0.004 42.066 42.059 0.018 0.000 1.118 52 L HN 0.891 nan 8.230 nan 0.000 0.494 53 T N -1.310 113.229 114.554 -0.025 0.000 2.849 53 T HA 0.152 4.502 4.350 0.000 0.000 0.284 53 T C 0.959 175.649 174.700 -0.017 0.000 1.004 53 T CA -0.354 61.728 62.100 -0.029 0.000 1.021 53 T CB 0.911 69.752 68.868 -0.045 0.000 1.013 53 T HN 0.611 nan 8.240 nan 0.000 0.527 54 D N 1.019 121.408 120.400 -0.019 0.000 2.104 54 D HA -0.109 4.531 4.640 0.000 0.000 0.194 54 D C 2.262 178.551 176.300 -0.019 0.000 0.994 54 D CA 1.837 55.825 54.000 -0.021 0.000 0.830 54 D CB -0.504 40.284 40.800 -0.021 0.000 0.959 54 D HN 0.722 nan 8.370 nan 0.000 0.452 55 A N -0.128 122.684 122.820 -0.014 0.000 1.930 55 A HA 0.050 4.370 4.320 0.000 0.000 0.217 55 A C 2.357 179.954 177.584 0.023 0.000 1.175 55 A CA 1.835 53.867 52.037 -0.008 0.000 0.627 55 A CB -1.249 17.741 19.000 -0.018 0.000 0.815 55 A HN 0.376 nan 8.150 nan 0.000 0.443 56 G N -0.269 108.543 108.800 0.020 0.000 2.418 56 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 56 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 56 G C 1.492 176.479 174.900 0.145 0.000 1.158 56 G CA 1.185 46.339 45.100 0.089 0.000 0.771 56 G HN 0.438 nan 8.290 nan 0.000 0.545 57 L N 1.169 122.425 121.223 0.056 0.000 2.056 57 L HA 0.178 4.518 4.340 0.000 0.000 0.207 57 L C 3.140 179.998 176.870 -0.020 0.000 1.078 57 L CA 2.023 56.876 54.840 0.022 0.000 0.749 57 L CB -0.572 41.478 42.059 -0.015 0.000 0.901 57 L HN 0.233 nan 8.230 nan 0.000 0.433 58 A N -0.815 121.983 122.820 -0.036 0.000 1.908 58 A HA -0.289 4.031 4.320 0.000 0.000 0.218 58 A C 2.256 179.819 177.584 -0.034 0.000 1.181 58 A CA 1.880 53.863 52.037 -0.090 0.000 0.627 58 A CB -1.205 17.754 19.000 -0.068 0.000 0.818 58 A HN 0.561 nan 8.150 nan 0.000 0.445 59 F N 0.425 120.301 119.950 -0.123 0.000 2.095 59 F HA -0.189 4.338 4.527 0.000 0.000 0.298 59 F C 1.731 177.451 175.800 -0.133 0.000 1.104 59 F CA 1.659 59.570 58.000 -0.148 0.000 1.232 59 F CB -0.474 38.428 39.000 -0.165 0.000 0.987 59 F HN 0.142 nan 8.300 nan 0.000 0.475 60 L N 0.997 122.052 121.223 -0.280 0.000 2.046 60 L HA -0.172 4.168 4.340 0.000 0.000 0.208 60 L C 2.409 179.168 176.870 -0.186 0.000 1.077 60 L CA 1.690 56.355 54.840 -0.292 0.000 0.747 60 L CB -1.292 40.783 42.059 0.026 0.000 0.896 60 L HN 0.157 nan 8.230 nan 0.000 0.432 61 K N -1.422 118.908 120.400 -0.118 0.000 2.026 61 K HA -0.219 4.101 4.320 0.000 0.000 0.208 61 K C 2.299 178.865 176.600 -0.057 0.000 1.048 61 K CA 1.731 57.985 56.287 -0.055 0.000 0.929 61 K CB -1.044 31.260 32.500 -0.327 0.000 0.713 61 K HN 0.377 nan 8.250 nan 0.000 0.439 62 C N 1.249 120.466 119.300 -0.139 0.000 2.413 62 C HA -0.109 4.351 4.460 0.000 0.000 0.276 62 C C 2.959 177.837 174.990 -0.188 0.000 1.248 62 C CA 1.148 60.102 59.018 -0.108 0.000 1.742 62 C CB -0.954 26.742 27.740 -0.073 0.000 2.017 62 C HN 0.539 nan 8.230 nan 0.000 0.481 63 A N -0.563 122.016 122.820 -0.403 0.000 1.858 63 A HA -0.029 4.291 4.320 0.000 0.000 0.216 63 A C 1.883 179.078 177.584 -0.648 0.000 1.190 63 A CA 2.027 53.704 52.037 -0.600 0.000 0.617 63 A CB -0.846 17.508 19.000 -1.078 0.000 0.827 63 A HN 0.651 nan 8.150 nan 0.000 0.443 64 F N -1.209 118.535 119.950 -0.343 0.000 2.437 64 F HA 0.385 4.912 4.527 0.000 0.000 0.288 64 F C 1.778 177.427 175.800 -0.252 0.000 1.085 64 F CA 0.532 58.198 58.000 -0.557 0.000 1.430 64 F CB 0.233 38.771 39.000 -0.770 0.000 1.120 64 F HN 0.177 nan 8.300 nan 0.000 0.556 65 A N 0.364 123.190 122.820 0.010 0.000 3.213 65 A HA 0.700 5.020 4.320 0.000 0.000 0.308 65 A C 1.436 178.975 177.584 -0.075 0.000 1.177 65 A CA 0.275 52.286 52.037 -0.044 0.000 1.010 65 A CB -0.763 18.233 19.000 -0.007 0.000 1.092 65 A HN 0.229 nan 8.150 nan 0.000 0.583 66 A N 2.198 124.895 122.820 -0.206 0.000 1.903 66 A HA -0.087 4.233 4.320 0.000 0.000 0.219 66 A C 0.146 177.469 177.584 -0.434 0.000 1.191 66 A CA 2.224 54.013 52.037 -0.414 0.000 0.638 66 A CB -1.086 17.373 19.000 -0.901 0.000 0.823 66 A HN 0.524 nan 8.150 nan 0.000 0.451 67 P HA 0.078 nan 4.420 nan 0.000 0.253 67 P C -0.491 176.660 177.300 -0.249 0.000 1.260 67 P CA 0.562 63.532 63.100 -0.217 0.000 0.800 67 P CB 0.137 31.735 31.700 -0.169 0.000 1.162 68 D N -0.703 119.408 120.400 -0.482 0.000 2.340 68 D HA 0.132 4.772 4.640 0.000 0.000 0.220 68 D C 0.396 176.019 176.300 -1.128 0.000 1.039 68 D CA 0.517 54.002 54.000 -0.859 0.000 0.866 68 D CB -0.139 39.980 40.800 -1.136 0.000 0.913 68 D HN 0.214 nan 8.370 nan 0.000 0.523 69 F N -0.789 119.142 119.950 -0.032 0.000 2.661 69 F HA 0.311 4.838 4.527 0.000 0.000 0.347 69 F C 1.809 177.611 175.800 0.004 0.000 1.086 69 F CA -1.017 56.974 58.000 -0.015 0.000 1.016 69 F CB 0.668 39.657 39.000 -0.017 0.000 1.368 69 F HN -0.415 nan 8.300 nan 0.000 0.505 70 S N -0.447 115.378 115.700 0.208 0.000 2.387 70 S HA 0.081 4.551 4.470 0.000 0.000 0.226 70 S C 0.161 174.827 174.600 0.110 0.000 1.026 70 S CA 0.664 58.932 58.200 0.114 0.000 0.972 70 S CB 0.010 63.262 63.200 0.087 0.000 0.814 70 S HN 0.254 nan 8.310 nan 0.000 0.477 71 V N 1.791 121.785 119.914 0.132 0.000 2.808 71 V HA 0.264 4.384 4.120 0.000 0.000 0.308 71 V C -0.840 175.322 176.094 0.112 0.000 1.099 71 V CA -1.250 61.109 62.300 0.099 0.000 0.920 71 V CB 1.986 33.841 31.823 0.053 0.000 1.014 71 V HN 0.104 nan 8.190 nan 0.000 0.425 72 D N 6.505 126.976 120.400 0.119 0.000 2.554 72 D HA 0.014 4.654 4.640 0.000 0.000 0.251 72 D C -1.124 175.195 176.300 0.032 0.000 1.213 72 D CA -0.570 53.498 54.000 0.112 0.000 0.900 72 D CB 1.693 42.570 40.800 0.129 0.000 1.135 72 D HN 0.367 nan 8.370 nan 0.000 0.522 73 P HA 0.025 nan 4.420 nan 0.000 0.229 73 P C 0.744 178.001 177.300 -0.071 0.000 1.160 73 P CA -0.064 62.967 63.100 -0.115 0.000 0.777 73 P CB 0.113 31.626 31.700 -0.311 0.000 0.814 74 G N 1.150 109.929 108.800 -0.035 0.000 2.464 74 G HA2 -0.026 3.934 3.960 0.000 0.000 0.231 74 G HA3 -0.026 3.934 3.960 0.000 0.000 0.231 74 G C 0.672 175.568 174.900 -0.006 0.000 1.267 74 G CA -0.067 45.028 45.100 -0.009 0.000 0.863 74 G HN 0.164 nan 8.290 nan 0.000 0.559 75 K N 0.635 121.035 120.400 0.001 0.000 2.608 75 K HA 0.303 4.623 4.320 0.000 0.000 0.214 75 K C 0.728 177.315 176.600 -0.022 0.000 1.469 75 K CA 0.363 56.646 56.287 -0.007 0.000 1.012 75 K CB 1.413 33.909 32.500 -0.007 0.000 1.211 75 K HN 1.197 nan 8.250 nan 0.000 0.627 76 G N 1.589 110.366 108.800 -0.038 0.000 2.353 76 G HA2 -0.052 3.908 3.960 0.000 0.000 0.615 76 G HA3 -0.052 3.908 3.960 0.000 0.000 0.615 76 G C -1.420 173.318 174.900 -0.271 0.000 1.280 76 G CA -1.131 43.899 45.100 -0.117 0.000 1.000 76 G HN -0.002 nan 8.290 nan 0.000 0.516 77 I N 2.415 122.708 120.570 -0.461 0.000 2.352 77 I HA 0.317 4.487 4.170 0.000 0.000 0.290 77 I C -1.358 174.400 176.117 -0.598 0.000 1.036 77 I CA -1.773 58.998 61.300 -0.881 0.000 1.336 77 I CB 1.701 39.108 38.000 -0.988 0.000 1.407 77 I HN 0.260 nan 8.210 nan 0.000 0.497 78 P HA 0.061 nan 4.420 nan 0.000 0.237 78 P C -1.021 176.228 177.300 -0.085 0.000 1.723 78 P CA -0.144 62.770 63.100 -0.311 0.000 0.882 78 P CB -0.483 31.027 31.700 -0.317 0.000 1.810 79 D N -0.808 119.571 120.400 -0.035 0.000 2.541 79 D HA 0.075 4.715 4.640 0.000 0.000 0.276 79 D C 0.789 177.158 176.300 0.116 0.000 1.190 79 D CA -0.661 53.438 54.000 0.165 0.000 1.095 79 D CB -0.386 40.452 40.800 0.062 0.000 1.173 79 D HN -0.210 nan 8.370 nan 0.000 0.604 80 N N -0.973 117.677 118.700 -0.084 0.000 2.370 80 N HA 0.017 4.757 4.740 0.000 0.000 0.198 80 N C 0.879 176.431 175.510 0.068 0.000 1.156 80 N CA -0.141 52.814 53.050 -0.158 0.000 0.839 80 N CB -0.142 38.122 38.487 -0.371 0.000 0.989 80 N HN 0.276 nan 8.380 nan 0.000 0.468 81 F N 2.128 122.119 119.950 0.070 0.000 2.095 81 F HA -0.194 4.333 4.527 0.000 0.000 0.298 81 F C 1.033 176.927 175.800 0.158 0.000 1.104 81 F CA 1.325 59.416 58.000 0.152 0.000 1.232 81 F CB -0.493 38.666 39.000 0.266 0.000 0.987 81 F HN 0.214 nan 8.300 nan 0.000 0.475 82 H N -0.006 119.095 119.070 0.051 0.000 2.284 82 H HA -0.043 4.513 4.556 0.000 0.000 0.322 82 H C -0.079 175.110 175.328 -0.232 0.000 0.973 82 H CA 0.100 56.121 56.048 -0.045 0.000 1.076 82 H CB -1.073 28.655 29.762 -0.056 0.000 1.596 82 H HN 0.585 nan 8.280 nan 0.000 0.361 83 G N 1.187 109.805 108.800 -0.303 0.000 2.870 83 G HA2 0.445 4.405 3.960 0.000 0.000 0.299 83 G HA3 0.445 4.405 3.960 0.000 0.000 0.299 83 G C -0.984 173.916 174.900 -0.000 0.000 1.324 83 G CA -1.030 43.823 45.100 -0.413 0.000 0.808 83 G HN 0.372 nan 8.290 nan 0.000 0.535 84 R N 0.690 121.212 120.500 0.037 0.000 2.248 84 R HA 0.487 4.827 4.340 0.000 0.000 0.328 84 R C -0.405 176.054 176.300 0.265 0.000 1.067 84 R CA 0.349 56.517 56.100 0.113 0.000 0.924 84 R CB 0.150 30.495 30.300 0.075 0.000 1.013 84 R HN 0.757 nan 8.270 nan 0.000 0.454 85 T N 0.886 115.573 114.554 0.221 0.000 2.864 85 T HA 0.439 4.789 4.350 0.000 0.000 0.299 85 T C -1.247 173.555 174.700 0.169 0.000 1.166 85 T CA -0.971 61.282 62.100 0.255 0.000 1.007 85 T CB 1.628 70.665 68.868 0.282 0.000 1.219 85 T HN 0.253 nan 8.240 nan 0.000 0.506 86 L N 1.771 123.122 121.223 0.213 0.000 2.349 86 L HA 0.810 5.150 4.340 0.000 0.000 0.278 86 L C -0.353 176.593 176.870 0.128 0.000 0.996 86 L CA -0.997 53.961 54.840 0.196 0.000 0.825 86 L CB 0.995 43.267 42.059 0.355 0.000 1.243 86 L HN 1.120 nan 8.230 nan 0.000 0.412 87 A N 6.370 129.230 122.820 0.066 0.000 2.258 87 A HA 0.670 4.990 4.320 0.000 0.000 0.316 87 A C -0.396 177.169 177.584 -0.032 0.000 1.279 87 A CA -0.405 51.634 52.037 0.004 0.000 0.876 87 A CB 0.076 19.076 19.000 0.001 0.000 1.170 87 A HN 0.660 nan 8.150 nan 0.000 0.520 88 I N 2.400 122.920 120.570 -0.083 0.000 2.371 88 I HA 0.216 4.386 4.170 0.000 0.000 0.290 88 I C 0.145 176.213 176.117 -0.082 0.000 1.028 88 I CA 0.184 61.418 61.300 -0.109 0.000 1.345 88 I CB 1.234 39.119 38.000 -0.192 0.000 1.407 88 I HN 0.552 nan 8.210 nan 0.000 0.501 89 K N 5.309 125.681 120.400 -0.047 0.000 2.572 89 K HA 0.432 4.752 4.320 0.000 0.000 0.244 89 K C -1.409 175.212 176.600 0.036 0.000 0.965 89 K CA -0.678 55.619 56.287 0.016 0.000 0.943 89 K CB 1.497 34.014 32.500 0.027 0.000 1.154 89 K HN 0.412 nan 8.250 nan 0.000 0.447 90 D N 0.905 121.346 120.400 0.068 0.000 2.570 90 D HA 0.441 5.081 4.640 0.000 0.000 0.244 90 D C -1.636 174.799 176.300 0.224 0.000 1.178 90 D CA -0.464 53.594 54.000 0.098 0.000 0.881 90 D CB 2.202 42.984 40.800 -0.031 0.000 1.453 90 D HN 0.488 nan 8.370 nan 0.000 0.447 91 C N 2.293 121.706 119.300 0.188 0.000 2.607 91 C HA 0.569 5.029 4.460 0.000 0.000 0.350 91 C C -1.041 173.929 174.990 -0.034 0.000 1.101 91 C CA -0.753 58.254 59.018 -0.018 0.000 1.282 91 C CB -0.037 27.415 27.740 -0.480 0.000 1.825 91 C HN 0.614 nan 8.230 nan 0.000 0.460 92 N N 3.483 122.108 118.700 -0.125 0.000 2.439 92 N HA 0.391 5.131 4.740 0.000 0.000 0.243 92 N C -0.316 175.037 175.510 -0.262 0.000 1.088 92 N CA 0.184 53.059 53.050 -0.293 0.000 0.940 92 N CB 0.785 38.842 38.487 -0.716 0.000 1.180 92 N HN 0.734 nan 8.380 nan 0.000 0.505 93 T N 2.365 116.794 114.554 -0.209 0.000 2.753 93 T HA 0.417 4.767 4.350 0.000 0.000 0.297 93 T C -0.141 174.487 174.700 -0.121 0.000 0.981 93 T CA -0.700 61.285 62.100 -0.191 0.000 0.956 93 T CB 0.662 69.414 68.868 -0.192 0.000 0.936 93 T HN 0.538 nan 8.240 nan 0.000 0.463 94 T N -0.313 114.182 114.554 -0.098 0.000 2.896 94 T HA 0.650 5.000 4.350 0.000 0.000 0.297 94 T C -0.355 174.316 174.700 -0.047 0.000 1.108 94 T CA -0.951 61.112 62.100 -0.063 0.000 1.004 94 T CB 1.587 70.430 68.868 -0.041 0.000 1.159 94 T HN 0.266 nan 8.240 nan 0.000 0.499 95 S N 0.903 116.580 115.700 -0.037 0.000 2.525 95 S HA 0.712 5.182 4.470 0.000 0.000 0.278 95 S C 0.251 174.817 174.600 -0.057 0.000 1.234 95 S CA -0.669 57.515 58.200 -0.028 0.000 1.058 95 S CB 0.878 64.068 63.200 -0.017 0.000 0.983 95 S HN 1.129 nan 8.310 nan 0.000 0.495 96 V N 0.430 120.294 119.914 -0.083 0.000 3.130 96 V HA 0.923 5.043 4.120 0.000 0.000 0.310 96 V C -1.046 174.893 176.094 -0.259 0.000 1.158 96 V CA -0.841 61.334 62.300 -0.210 0.000 1.029 96 V CB 1.843 33.454 31.823 -0.354 0.000 1.057 96 V HN 0.532 nan 8.190 nan 0.000 0.436 97 V N 1.779 121.466 119.914 -0.379 0.000 2.686 97 V HA 0.556 4.676 4.120 0.000 0.000 0.306 97 V C -1.032 174.788 176.094 -0.457 0.000 1.065 97 V CA -0.271 61.857 62.300 -0.287 0.000 0.894 97 V CB 1.692 33.446 31.823 -0.114 0.000 1.004 97 V HN 0.795 nan 8.190 nan 0.000 0.424 98 F N 1.457 121.392 119.950 -0.024 0.000 2.405 98 F HA 0.392 4.919 4.527 0.000 0.000 0.355 98 F C 1.238 177.007 175.800 -0.050 0.000 1.121 98 F CA -0.422 57.553 58.000 -0.041 0.000 1.112 98 F CB 1.330 40.271 39.000 -0.099 0.000 1.126 98 F HN 0.411 nan 8.300 nan 0.000 0.481 99 T N 5.817 120.429 114.554 0.098 0.000 2.831 99 T HA 0.049 4.399 4.350 0.000 0.000 0.291 99 T C -2.309 172.424 174.700 0.055 0.000 0.981 99 T CA -0.769 61.365 62.100 0.057 0.000 1.174 99 T CB -0.030 68.868 68.868 0.051 0.000 0.929 99 T HN 0.199 nan 8.240 nan 0.000 0.532 100 P HA 0.059 nan 4.420 nan 0.000 0.266 100 P C 0.466 177.775 177.300 0.016 0.000 1.195 100 P CA 0.105 63.212 63.100 0.011 0.000 0.768 100 P CB 0.223 31.924 31.700 0.001 0.000 0.838 101 N N 0.083 118.788 118.700 0.010 0.000 2.756 101 N HA -0.155 4.585 4.740 0.000 0.000 0.248 101 N C -1.069 174.459 175.510 0.031 0.000 1.062 101 N CA 1.416 54.475 53.050 0.015 0.000 0.696 101 N CB -1.514 36.981 38.487 0.012 0.000 0.946 101 N HN 0.662 nan 8.380 nan 0.000 0.548 102 T N -3.120 111.458 114.554 0.040 0.000 2.885 102 T HA 0.487 4.837 4.350 0.000 0.000 0.322 102 T C -1.345 173.393 174.700 0.064 0.000 1.387 102 T CA -0.995 61.144 62.100 0.065 0.000 1.041 102 T CB 1.888 70.807 68.868 0.085 0.000 1.287 102 T HN -0.059 nan 8.240 nan 0.000 0.491 103 D N 1.946 122.403 120.400 0.094 0.000 2.280 103 D HA 0.541 5.181 4.640 0.000 0.000 0.236 103 D C -0.468 175.891 176.300 0.098 0.000 1.082 103 D CA 0.089 54.118 54.000 0.048 0.000 0.834 103 D CB 1.614 42.496 40.800 0.138 0.000 1.100 103 D HN 0.645 nan 8.370 nan 0.000 0.486 104 T N 2.616 117.176 114.554 0.011 0.000 2.779 104 T HA 0.347 4.697 4.350 0.000 0.000 0.280 104 T C -0.466 174.270 174.700 0.061 0.000 0.987 104 T CA -0.565 61.647 62.100 0.185 0.000 0.966 104 T CB 0.432 69.541 68.868 0.402 0.000 0.933 104 T HN 0.095 nan 8.240 nan 0.000 0.442 105 Y N 2.623 123.090 120.300 0.278 0.000 2.331 105 Y HA 0.482 5.032 4.550 0.000 0.000 0.338 105 Y C 0.153 176.245 175.900 0.319 0.000 0.976 105 Y CA -1.614 56.662 58.100 0.293 0.000 1.137 105 Y CB 0.871 39.575 38.460 0.408 0.000 1.172 105 Y HN 0.428 nan 8.280 nan 0.000 0.478 106 I N 5.406 126.178 120.570 0.335 0.000 2.371 106 I HA 0.219 4.389 4.170 0.000 0.000 0.282 106 I C -0.611 175.644 176.117 0.231 0.000 1.031 106 I CA -0.702 60.754 61.300 0.260 0.000 1.180 106 I CB 0.783 38.798 38.000 0.024 0.000 1.336 106 I HN 0.272 nan 8.210 nan 0.000 0.467 107 V N 7.294 127.370 119.914 0.270 0.000 2.364 107 V HA 0.268 4.388 4.120 0.000 0.000 0.272 107 V C 0.391 176.641 176.094 0.261 0.000 1.036 107 V CA -0.614 61.762 62.300 0.126 0.000 0.880 107 V CB 1.898 33.646 31.823 -0.125 0.000 0.991 107 V HN 0.368 nan 8.190 nan 0.000 0.460 108 V N 5.450 125.475 119.914 0.186 0.000 2.270 108 V HA 0.611 4.731 4.120 0.000 0.000 0.263 108 V C 0.618 176.805 176.094 0.155 0.000 1.066 108 V CA -0.266 62.176 62.300 0.237 0.000 0.857 108 V CB 0.713 32.648 31.823 0.187 0.000 1.099 108 V HN 0.932 nan 8.190 nan 0.000 0.476 109 A N 6.840 129.779 122.820 0.199 0.000 2.306 109 A HA 0.849 5.169 4.320 0.000 0.000 0.330 109 A C -2.265 175.377 177.584 0.096 0.000 1.146 109 A CA -1.967 50.095 52.037 0.041 0.000 0.827 109 A CB 1.007 19.935 19.000 -0.120 0.000 1.178 109 A HN 0.523 nan 8.150 nan 0.000 0.490 110 P HA 0.165 nan 4.420 nan 0.000 0.231 110 P C -0.828 176.508 177.300 0.059 0.000 1.756 110 P CA 0.281 63.148 63.100 -0.387 0.000 0.990 110 P CB -0.297 30.834 31.700 -0.949 0.000 1.973 111 V N 3.880 124.000 119.914 0.343 0.000 2.311 111 V HA 0.240 4.360 4.120 0.000 0.000 0.275 111 V C -2.082 174.283 176.094 0.452 0.000 1.022 111 V CA -2.344 60.209 62.300 0.421 0.000 0.830 111 V CB 1.227 33.364 31.823 0.524 0.000 1.012 111 V HN 0.137 nan 8.190 nan 0.000 0.452 112 P HA 0.138 nan 4.420 nan 0.000 0.261 112 P C 1.107 178.401 177.300 -0.008 0.000 1.173 112 P CA 1.616 64.690 63.100 -0.044 0.000 0.760 112 P CB 0.521 31.903 31.700 -0.529 0.000 0.783 113 G N 1.476 110.391 108.800 0.191 0.000 2.234 113 G HA2 -0.233 3.727 3.960 0.000 0.000 0.235 113 G HA3 -0.233 3.727 3.960 0.000 0.000 0.235 113 G C -0.165 174.818 174.900 0.139 0.000 0.997 113 G CA -0.532 44.718 45.100 0.249 0.000 0.623 113 G HN 0.420 nan 8.290 nan 0.000 0.514 114 F N 0.638 120.826 119.950 0.398 0.000 2.469 114 F HA 0.728 5.255 4.527 0.000 0.000 0.332 114 F C 1.276 177.252 175.800 0.294 0.000 1.103 114 F CA -0.108 58.023 58.000 0.219 0.000 0.979 114 F CB 1.946 40.917 39.000 -0.048 0.000 1.137 114 F HN 0.096 nan 8.300 nan 0.000 0.463 115 A N 3.414 126.291 122.820 0.095 0.000 1.930 115 A HA 0.184 4.504 4.320 0.000 0.000 0.215 115 A C -0.331 177.406 177.584 0.255 0.000 1.176 115 A CA 1.357 53.372 52.037 -0.036 0.000 0.632 115 A CB -0.404 18.365 19.000 -0.386 0.000 0.819 115 A HN 0.839 nan 8.150 nan 0.000 0.445 116 Y N -5.673 114.609 120.300 -0.029 0.000 2.851 116 Y HA 0.602 5.152 4.550 0.000 0.000 0.359 116 Y C -1.610 174.151 175.900 -0.232 0.000 1.231 116 Y CA -2.555 55.565 58.100 0.034 0.000 1.106 116 Y CB 0.186 38.672 38.460 0.044 0.000 1.409 116 Y HN -0.097 nan 8.280 nan 0.000 0.454 117 F N 1.568 121.662 119.950 0.240 0.000 2.507 117 F HA 0.721 5.248 4.527 0.000 0.000 0.325 117 F C 0.045 176.075 175.800 0.384 0.000 1.116 117 F CA -0.726 57.379 58.000 0.174 0.000 0.930 117 F CB 2.255 41.330 39.000 0.126 0.000 1.146 117 F HN 0.571 nan 8.300 nan 0.000 0.447 118 R N 1.851 122.617 120.500 0.444 0.000 2.664 118 R HA 0.935 5.275 4.340 0.000 0.000 0.286 118 R C -1.536 174.986 176.300 0.371 0.000 0.967 118 R CA -0.787 55.587 56.100 0.458 0.000 0.933 118 R CB 1.707 32.236 30.300 0.383 0.000 1.146 118 R HN 0.819 nan 8.270 nan 0.000 0.468 119 A N 2.762 125.807 122.820 0.375 0.000 2.459 119 A HA 0.347 4.667 4.320 0.000 0.000 0.296 119 A C -1.550 176.183 177.584 0.248 0.000 1.039 119 A CA -0.657 51.482 52.037 0.170 0.000 0.698 119 A CB 1.739 20.661 19.000 -0.129 0.000 1.261 119 A HN 0.792 nan 8.150 nan 0.000 0.405 120 E N 1.488 121.774 120.200 0.144 0.000 2.187 120 E HA 0.702 5.052 4.350 0.000 0.000 0.268 120 E C -1.576 175.096 176.600 0.121 0.000 0.896 120 E CA -0.483 56.014 56.400 0.162 0.000 0.766 120 E CB 1.831 31.599 29.700 0.113 0.000 1.142 120 E HN 0.515 nan 8.360 nan 0.000 0.408 121 V N 2.206 122.218 119.914 0.163 0.000 3.188 121 V HA 0.615 4.735 4.120 0.000 0.000 0.305 121 V C -0.761 175.405 176.094 0.119 0.000 1.232 121 V CA -0.577 61.797 62.300 0.124 0.000 1.043 121 V CB 2.108 34.020 31.823 0.148 0.000 1.068 121 V HN 0.921 nan 8.190 nan 0.000 0.439 122 A N 2.045 124.915 122.820 0.084 0.000 2.498 122 A HA 0.470 4.790 4.320 0.000 0.000 0.239 122 A C 0.046 177.684 177.584 0.089 0.000 1.068 122 A CA 0.029 52.108 52.037 0.070 0.000 0.766 122 A CB 0.157 19.187 19.000 0.049 0.000 1.003 122 A HN 0.972 nan 8.150 nan 0.000 0.497 123 V N 2.682 122.639 119.914 0.072 0.000 2.584 123 V HA 0.324 4.444 4.120 0.000 0.000 0.303 123 V C 1.698 177.839 176.094 0.077 0.000 1.035 123 V CA 1.996 64.339 62.300 0.072 0.000 1.172 123 V CB -0.245 31.604 31.823 0.043 0.000 0.896 123 V HN 1.958 nan 8.190 nan 0.000 0.486 124 G N 3.494 112.357 108.800 0.105 0.000 2.258 124 G HA2 -0.129 3.831 3.960 0.000 0.000 0.233 124 G HA3 -0.129 3.831 3.960 0.000 0.000 0.233 124 G C 0.497 175.461 174.900 0.106 0.000 1.006 124 G CA 0.179 45.337 45.100 0.096 0.000 0.620 124 G HN 1.506 nan 8.290 nan 0.000 0.511 125 A N 0.201 123.086 122.820 0.109 0.000 2.346 125 A HA 0.639 4.959 4.320 0.000 0.000 0.252 125 A C 0.535 178.175 177.584 0.093 0.000 1.089 125 A CA 0.297 52.385 52.037 0.085 0.000 0.797 125 A CB 0.374 19.413 19.000 0.066 0.000 1.047 125 A HN 0.313 nan 8.150 nan 0.000 0.494 126 Q N 1.179 121.001 119.800 0.036 0.000 2.322 126 Q HA 0.326 4.666 4.340 0.000 0.000 0.256 126 Q C -2.256 173.690 176.000 -0.090 0.000 0.960 126 Q CA -1.787 54.010 55.803 -0.009 0.000 0.934 126 Q CB 1.137 29.874 28.738 -0.002 0.000 1.200 126 Q HN 0.515 nan 8.270 nan 0.000 0.435 127 P HA 0.094 nan 4.420 nan 0.000 0.275 127 P C 0.145 177.225 177.300 -0.366 0.000 1.228 127 P CA 0.051 62.924 63.100 -0.377 0.000 0.786 127 P CB 1.285 32.574 31.700 -0.685 0.000 0.927 128 T N -1.771 112.504 114.554 -0.464 0.000 3.105 128 T HA 0.115 4.465 4.350 0.000 0.000 0.257 128 T C 0.320 174.764 174.700 -0.427 0.000 0.949 128 T CA 0.291 62.205 62.100 -0.311 0.000 0.959 128 T CB -0.365 68.415 68.868 -0.146 0.000 1.205 128 T HN 0.321 nan 8.240 nan 0.000 0.496 129 T N 2.787 117.024 114.554 -0.528 0.000 2.772 129 T HA 0.653 5.003 4.350 0.000 0.000 0.288 129 T C -1.518 172.890 174.700 -0.486 0.000 0.994 129 T CA -0.404 61.480 62.100 -0.361 0.000 0.951 129 T CB 0.503 69.278 68.868 -0.156 0.000 0.933 129 T HN 0.241 nan 8.240 nan 0.000 0.447 130 F N 2.425 122.408 119.950 0.055 0.000 2.361 130 F HA 0.468 4.995 4.527 0.000 0.000 0.364 130 F C 0.240 176.167 175.800 0.213 0.000 1.117 130 F CA -1.152 56.932 58.000 0.141 0.000 1.071 130 F CB 0.860 39.949 39.000 0.149 0.000 1.188 130 F HN 0.180 nan 8.300 nan 0.000 0.464 131 V N 3.072 123.144 119.914 0.264 0.000 2.432 131 V HA 0.484 4.604 4.120 0.000 0.000 0.275 131 V C 0.821 176.911 176.094 -0.007 0.000 1.043 131 V CA -0.918 61.466 62.300 0.141 0.000 0.925 131 V CB 0.954 32.800 31.823 0.039 0.000 0.985 131 V HN 0.904 nan 8.190 nan 0.000 0.466 132 G N 3.505 112.171 108.800 -0.224 0.000 2.491 132 G HA2 0.405 4.365 3.960 0.000 0.000 0.242 132 G HA3 0.405 4.365 3.960 0.000 0.000 0.242 132 G C -0.549 174.137 174.900 -0.356 0.000 1.266 132 G CA -0.181 44.408 45.100 -0.851 0.000 0.844 132 G HN 0.610 nan 8.290 nan 0.000 0.571 133 V N 5.508 125.123 119.914 -0.498 0.000 2.349 133 V HA 0.334 4.454 4.120 0.000 0.000 0.284 133 V C -1.854 174.049 176.094 -0.318 0.000 1.014 133 V CA -1.368 60.650 62.300 -0.471 0.000 0.826 133 V CB 1.799 33.032 31.823 -0.983 0.000 1.009 133 V HN 0.701 nan 8.190 nan 0.000 0.431 134 P HA 0.278 nan 4.420 nan 0.000 0.279 134 P C -0.932 176.251 177.300 -0.194 0.000 1.252 134 P CA -0.450 62.385 63.100 -0.442 0.000 0.811 134 P CB 0.963 32.253 31.700 -0.684 0.000 1.035 135 Y N 1.142 121.355 120.300 -0.146 0.000 2.336 135 Y HA 0.103 4.653 4.550 0.000 0.000 0.331 135 Y C -0.820 175.059 175.900 -0.035 0.000 1.211 135 Y CA -1.201 56.870 58.100 -0.048 0.000 1.346 135 Y CB -0.140 38.323 38.460 0.005 0.000 1.271 135 Y HN 0.376 nan 8.280 nan 0.000 0.538 136 P HA -0.144 nan 4.420 nan 0.000 0.222 136 P C 1.069 178.422 177.300 0.089 0.000 1.147 136 P CA 1.669 64.808 63.100 0.065 0.000 0.790 136 P CB -0.012 31.710 31.700 0.037 0.000 0.780 137 T N -5.477 109.149 114.554 0.119 0.000 3.160 137 T HA -0.097 4.253 4.350 0.000 0.000 0.257 137 T C 1.554 176.273 174.700 0.032 0.000 1.147 137 T CA -0.000 62.126 62.100 0.044 0.000 1.064 137 T CB -1.206 67.652 68.868 -0.016 0.000 0.949 137 T HN 0.063 nan 8.240 nan 0.000 0.526 138 Y N 2.648 122.946 120.300 -0.004 0.000 2.014 138 Y HA -0.203 4.347 4.550 0.000 0.000 0.272 138 Y C 2.762 178.667 175.900 0.007 0.000 1.164 138 Y CA 1.955 60.080 58.100 0.042 0.000 1.114 138 Y CB -0.893 37.547 38.460 -0.033 0.000 0.961 138 Y HN 0.299 nan 8.280 nan 0.000 0.489 139 A N -0.505 122.511 122.820 0.327 0.000 1.903 139 A HA -0.295 4.025 4.320 0.000 0.000 0.219 139 A C 2.185 179.757 177.584 -0.020 0.000 1.191 139 A CA 2.727 54.874 52.037 0.183 0.000 0.638 139 A CB -1.555 17.514 19.000 0.114 0.000 0.823 139 A HN 0.596 nan 8.150 nan 0.000 0.451 140 T N -0.011 114.508 114.554 -0.057 0.000 2.737 140 T HA -0.179 4.171 4.350 0.000 0.000 0.269 140 T C 1.667 176.224 174.700 -0.238 0.000 1.040 140 T CA 1.966 63.997 62.100 -0.114 0.000 1.142 140 T CB -0.487 68.334 68.868 -0.078 0.000 0.861 140 T HN 0.734 nan 8.240 nan 0.000 0.456 141 N N -0.352 118.092 118.700 -0.427 0.000 2.349 141 N HA 0.155 4.895 4.740 0.000 0.000 0.180 141 N C 1.000 175.957 175.510 -0.922 0.000 1.024 141 N CA 0.650 53.260 53.050 -0.733 0.000 0.869 141 N CB 0.083 37.792 38.487 -1.297 0.000 1.022 141 N HN 0.341 nan 8.380 nan 0.000 0.433 142 F N 0.050 119.826 119.950 -0.291 0.000 2.678 142 F HA 0.442 4.969 4.527 0.000 0.000 0.305 142 F C 1.033 176.711 175.800 -0.204 0.000 1.090 142 F CA -0.203 57.587 58.000 -0.350 0.000 1.272 142 F CB 0.749 39.367 39.000 -0.637 0.000 1.060 142 F HN -0.059 nan 8.300 nan 0.000 0.576 143 G N 0.839 109.618 108.800 -0.034 0.000 2.619 143 G HA2 0.311 4.271 3.960 0.000 0.000 0.686 143 G HA3 0.311 4.271 3.960 0.000 0.000 0.686 143 G C -1.148 173.827 174.900 0.126 0.000 1.256 143 G CA -0.797 44.315 45.100 0.020 0.000 0.826 143 G HN 0.532 nan 8.290 nan 0.000 0.619 144 A N -0.425 122.439 122.820 0.072 0.000 2.387 144 A HA 1.288 5.608 4.320 0.000 0.000 0.298 144 A C 1.256 178.870 177.584 0.050 0.000 1.165 144 A CA 1.087 53.169 52.037 0.075 0.000 0.814 144 A CB 1.133 20.158 19.000 0.043 0.000 1.357 144 A HN 3.141 nan 8.150 nan 0.000 0.443 145 G N -0.649 108.172 108.800 0.035 0.000 2.725 145 G HA2 0.048 4.008 3.960 0.000 0.000 0.220 145 G HA3 0.048 4.008 3.960 0.000 0.000 0.220 145 G C 0.934 175.850 174.900 0.028 0.000 1.357 145 G CA 0.654 45.768 45.100 0.023 0.000 0.866 145 G HN 2.194 nan 8.290 nan 0.000 0.548 146 S N -1.265 114.448 115.700 0.021 0.000 2.442 146 S HA -0.101 4.369 4.470 0.000 0.000 0.236 146 S C 1.727 176.347 174.600 0.034 0.000 1.007 146 S CA 2.098 60.311 58.200 0.022 0.000 0.965 146 S CB -0.001 63.208 63.200 0.016 0.000 0.773 146 S HN 0.668 nan 8.310 nan 0.000 0.504 147 Q N 2.053 121.875 119.800 0.037 0.000 2.425 147 Q HA 0.176 4.516 4.340 0.000 0.000 0.204 147 Q C -0.041 175.999 176.000 0.065 0.000 0.933 147 Q CA 0.081 55.910 55.803 0.043 0.000 0.939 147 Q CB -0.866 27.890 28.738 0.030 0.000 1.044 147 Q HN 0.981 nan 8.270 nan 0.000 0.513 148 N N 0.026 118.781 118.700 0.091 0.000 2.138 148 N HA 0.010 4.750 4.740 0.000 0.000 0.271 148 N C 1.027 176.649 175.510 0.186 0.000 1.272 148 N CA 1.346 54.497 53.050 0.168 0.000 0.819 148 N CB 0.215 38.834 38.487 0.219 0.000 1.052 148 N HN 0.151 nan 8.380 nan 0.000 0.479 149 G N 0.956 109.863 108.800 0.179 0.000 2.299 149 G HA2 -0.282 3.678 3.960 0.000 0.000 0.237 149 G HA3 -0.282 3.678 3.960 0.000 0.000 0.237 149 G C 0.043 174.963 174.900 0.034 0.000 1.027 149 G CA 0.317 45.485 45.100 0.113 0.000 0.619 149 G HN 0.594 nan 8.290 nan 0.000 0.513 150 L N 1.236 122.486 121.223 0.046 0.000 2.453 150 L HA 0.343 4.683 4.340 0.000 0.000 0.261 150 L C -0.555 176.324 176.870 0.015 0.000 1.179 150 L CA -1.669 53.195 54.840 0.041 0.000 0.813 150 L CB 0.725 42.816 42.059 0.054 0.000 1.110 150 L HN -0.120 nan 8.230 nan 0.000 0.466 151 P HA -0.264 nan 4.420 nan 0.000 0.218 151 P C 1.078 178.446 177.300 0.114 0.000 1.150 151 P CA 1.673 64.846 63.100 0.120 0.000 0.841 151 P CB 0.132 31.918 31.700 0.143 0.000 0.784 152 A N -0.789 122.067 122.820 0.059 0.000 1.929 152 A HA -0.099 4.221 4.320 0.000 0.000 0.216 152 A C 2.078 179.652 177.584 -0.017 0.000 1.176 152 A CA 2.138 54.201 52.037 0.043 0.000 0.628 152 A CB -1.307 17.712 19.000 0.032 0.000 0.816 152 A HN 0.230 nan 8.150 nan 0.000 0.444 153 V N -3.080 116.799 119.914 -0.058 0.000 3.661 153 V HA 0.192 4.312 4.120 0.000 0.000 0.271 153 V C 0.518 176.477 176.094 -0.225 0.000 1.315 153 V CA 0.126 62.360 62.300 -0.109 0.000 1.072 153 V CB -0.974 30.823 31.823 -0.043 0.000 0.830 153 V HN 0.387 nan 8.190 nan 0.000 0.443 154 N N 2.680 121.213 118.700 -0.279 0.000 2.492 154 N HA 0.113 4.853 4.740 0.000 0.000 0.260 154 N C 0.397 175.387 175.510 -0.868 0.000 1.215 154 N CA 0.288 53.099 53.050 -0.398 0.000 0.923 154 N CB 0.714 38.988 38.487 -0.354 0.000 1.092 154 N HN 0.325 nan 8.380 nan 0.000 0.448 155 N N 1.710 119.940 118.700 -0.783 0.000 2.236 155 N HA 0.061 4.801 4.740 0.000 0.000 0.196 155 N C -0.934 173.983 175.510 -0.989 0.000 1.114 155 N CA 0.279 52.691 53.050 -1.064 0.000 0.859 155 N CB 0.274 38.192 38.487 -0.949 0.000 0.982 155 N HN 0.495 nan 8.380 nan 0.000 0.493 156 Y N -1.093 119.115 120.300 -0.153 0.000 2.576 156 Y HA 0.299 4.849 4.550 0.000 0.000 0.346 156 Y C 1.058 177.308 175.900 0.582 0.000 1.018 156 Y CA -1.040 57.280 58.100 0.366 0.000 1.050 156 Y CB 1.497 40.255 38.460 0.498 0.000 1.280 156 Y HN -0.127 nan 8.280 nan 0.000 0.474 157 S N -0.713 115.502 115.700 0.860 0.000 2.632 157 S HA 0.431 4.901 4.470 0.000 0.000 0.237 157 S C -0.118 174.909 174.600 0.711 0.000 1.037 157 S CA -0.227 58.401 58.200 0.713 0.000 1.009 157 S CB 0.486 63.897 63.200 0.352 0.000 0.974 157 S HN 0.634 nan 8.310 nan 0.000 0.544 158 K N 0.118 120.955 120.400 0.727 0.000 2.610 158 K HA 0.527 4.847 4.320 0.000 0.000 0.278 158 K C -2.157 174.768 176.600 0.541 0.000 0.964 158 K CA -0.791 55.741 56.287 0.409 0.000 0.859 158 K CB 1.741 34.325 32.500 0.139 0.000 1.434 158 K HN 0.286 nan 8.250 nan 0.000 0.410 159 F N 0.172 120.259 119.950 0.229 0.000 2.686 159 F HA 0.698 5.225 4.527 0.000 0.000 0.311 159 F C -1.591 174.208 175.800 -0.001 0.000 1.128 159 F CA -0.942 57.146 58.000 0.147 0.000 0.946 159 F CB 1.497 40.414 39.000 -0.138 0.000 1.336 159 F HN 0.460 nan 8.300 nan 0.000 0.457 160 R N 1.911 122.293 120.500 -0.197 0.000 2.561 160 R HA 0.376 4.716 4.340 0.000 0.000 0.266 160 R C -2.564 173.684 176.300 -0.087 0.000 1.091 160 R CA -0.750 55.142 56.100 -0.348 0.000 0.927 160 R CB 1.306 31.011 30.300 -0.992 0.000 1.240 160 R HN 0.929 nan 8.270 nan 0.000 0.449 161 Y N 1.666 121.970 120.300 0.007 0.000 2.336 161 Y HA 0.349 4.899 4.550 0.000 0.000 0.335 161 Y C 1.213 177.191 175.900 0.130 0.000 1.046 161 Y CA 0.429 58.586 58.100 0.094 0.000 1.198 161 Y CB 2.018 40.572 38.460 0.157 0.000 1.182 161 Y HN 0.886 nan 8.280 nan 0.000 0.502 162 A N 2.550 125.463 122.820 0.155 0.000 2.095 162 A HA 0.234 4.554 4.320 0.000 0.000 0.212 162 A C 0.629 178.341 177.584 0.214 0.000 1.162 162 A CA 0.916 53.012 52.037 0.098 0.000 0.753 162 A CB 0.065 19.034 19.000 -0.050 0.000 0.840 162 A HN 0.579 nan 8.150 nan 0.000 0.468 163 S N -1.701 114.151 115.700 0.253 0.000 2.611 163 S HA 0.593 5.063 4.470 0.000 0.000 0.270 163 S C -1.080 173.720 174.600 0.334 0.000 1.131 163 S CA -0.133 58.209 58.200 0.237 0.000 0.826 163 S CB 0.744 63.994 63.200 0.082 0.000 1.095 163 S HN 0.920 nan 8.310 nan 0.000 0.461 164 M N 2.287 122.078 119.600 0.317 0.000 2.346 164 M HA 0.665 5.145 4.480 0.000 0.000 0.287 164 M C -2.006 174.482 176.300 0.314 0.000 1.100 164 M CA -0.091 55.426 55.300 0.361 0.000 0.950 164 M CB 1.422 34.230 32.600 0.347 0.000 1.815 164 M HN 1.613 nan 8.290 nan 0.000 0.497 165 A N 2.678 125.726 122.820 0.379 0.000 2.602 165 A HA 0.932 5.252 4.320 0.000 0.000 0.290 165 A C -1.979 175.893 177.584 0.480 0.000 1.114 165 A CA -0.642 51.582 52.037 0.312 0.000 0.683 165 A CB 1.705 20.818 19.000 0.187 0.000 1.281 165 A HN 1.172 nan 8.150 nan 0.000 0.416 166 C N -0.157 119.342 119.300 0.332 0.000 2.880 166 C HA 0.897 5.357 4.460 0.000 0.000 0.320 166 C C 0.032 175.234 174.990 0.353 0.000 1.176 166 C CA 0.545 59.758 59.018 0.326 0.000 1.390 166 C CB 0.844 28.582 27.740 -0.005 0.000 1.846 166 C HN 1.816 nan 8.230 nan 0.000 0.478 167 G N 4.134 113.182 108.800 0.412 0.000 2.687 167 G HA2 0.603 4.563 3.960 0.000 0.000 0.301 167 G HA3 0.603 4.563 3.960 0.000 0.000 0.301 167 G C -1.898 172.875 174.900 -0.212 0.000 1.416 167 G CA -0.374 44.883 45.100 0.262 0.000 1.005 167 G HN 0.899 nan 8.290 nan 0.000 0.509 168 L N 2.294 123.251 121.223 -0.443 0.000 2.280 168 L HA 0.650 4.990 4.340 0.000 0.000 0.287 168 L C -1.407 175.089 176.870 -0.624 0.000 1.023 168 L CA -1.258 53.362 54.840 -0.365 0.000 0.819 168 L CB 0.596 42.554 42.059 -0.170 0.000 1.212 168 L HN 0.497 nan 8.230 nan 0.000 0.420 169 Y N 6.249 126.535 120.300 -0.022 0.000 2.587 169 Y HA 0.479 5.029 4.550 0.000 0.000 0.328 169 Y C -2.078 173.782 175.900 -0.067 0.000 0.980 169 Y CA -2.794 55.280 58.100 -0.043 0.000 1.272 169 Y CB 0.495 38.950 38.460 -0.008 0.000 1.094 169 Y HN 0.561 nan 8.280 nan 0.000 0.503 170 P HA -0.012 nan 4.420 nan 0.000 0.265 170 P C 0.625 177.963 177.300 0.063 0.000 1.187 170 P CA 0.396 63.410 63.100 -0.143 0.000 0.766 170 P CB 0.718 32.171 31.700 -0.412 0.000 0.820 171 T N -2.724 111.932 114.554 0.170 0.000 3.275 171 T HA 0.236 4.586 4.350 0.000 0.000 0.298 171 T C 0.316 175.124 174.700 0.179 0.000 0.988 171 T CA -0.302 61.888 62.100 0.150 0.000 0.936 171 T CB -0.360 68.588 68.868 0.134 0.000 1.159 171 T HN 0.186 nan 8.240 nan 0.000 0.519 172 S N 3.220 119.073 115.700 0.255 0.000 2.652 172 S HA 0.453 4.923 4.470 0.000 0.000 0.270 172 S C 0.393 175.135 174.600 0.238 0.000 1.243 172 S CA -1.008 57.355 58.200 0.271 0.000 0.999 172 S CB 0.702 64.144 63.200 0.404 0.000 0.973 172 S HN 0.746 nan 8.310 nan 0.000 0.544 173 N N 0.185 119.016 118.700 0.218 0.000 2.447 173 N HA 0.148 4.888 4.740 0.000 0.000 0.271 173 N C 0.290 175.988 175.510 0.313 0.000 1.226 173 N CA -0.780 52.390 53.050 0.200 0.000 0.980 173 N CB 0.332 38.895 38.487 0.127 0.000 1.206 173 N HN 0.290 nan 8.380 nan 0.000 0.558 174 M N 0.039 119.803 119.600 0.273 0.000 2.700 174 M HA -0.014 4.466 4.480 0.000 0.000 0.249 174 M C 1.377 177.762 176.300 0.142 0.000 1.082 174 M CA 1.009 56.526 55.300 0.362 0.000 1.077 174 M CB -1.214 31.533 32.600 0.245 0.000 1.477 174 M HN 0.744 nan 8.290 nan 0.000 0.529 175 M N -0.143 119.492 119.600 0.057 0.000 2.304 175 M HA -0.010 4.470 4.480 0.000 0.000 0.281 175 M C 1.372 177.610 176.300 -0.102 0.000 1.014 175 M CA 0.410 55.678 55.300 -0.053 0.000 1.054 175 M CB 0.395 32.990 32.600 -0.007 0.000 1.551 175 M HN 0.344 nan 8.290 nan 0.000 0.548 176 Q N 0.344 120.122 119.800 -0.036 0.000 2.316 176 Q HA 0.182 4.522 4.340 0.000 0.000 0.235 176 Q C 0.352 176.346 176.000 -0.011 0.000 0.863 176 Q CA -0.425 55.363 55.803 -0.025 0.000 0.939 176 Q CB -0.295 28.470 28.738 0.046 0.000 1.108 176 Q HN 0.467 nan 8.270 nan 0.000 0.522 177 F N 1.049 121.046 119.950 0.079 0.000 2.440 177 F HA 0.647 5.174 4.527 0.000 0.000 0.323 177 F C -0.084 175.747 175.800 0.051 0.000 1.192 177 F CA -0.487 57.575 58.000 0.105 0.000 1.252 177 F CB 1.089 40.234 39.000 0.241 0.000 1.214 177 F HN -0.075 nan 8.300 nan 0.000 0.578 178 S N 0.959 116.797 115.700 0.230 0.000 2.605 178 S HA 0.528 4.998 4.470 0.000 0.000 0.324 178 S C -0.575 174.083 174.600 0.097 0.000 0.978 178 S CA -0.080 58.169 58.200 0.082 0.000 0.864 178 S CB 0.133 63.284 63.200 -0.082 0.000 1.095 178 S HN 2.105 nan 8.310 nan 0.000 0.460 179 G N 2.425 111.319 108.800 0.156 0.000 2.316 179 G HA2 0.395 4.355 3.960 0.000 0.000 0.349 179 G HA3 0.395 4.355 3.960 0.000 0.000 0.349 179 G C -0.778 174.210 174.900 0.147 0.000 1.274 179 G CA 0.122 45.272 45.100 0.083 0.000 1.018 179 G HN 1.870 nan 8.290 nan 0.000 0.486 180 S N -2.064 113.689 115.700 0.089 0.000 2.661 180 S HA 0.856 5.326 4.470 0.000 0.000 0.285 180 S C -0.976 173.675 174.600 0.086 0.000 1.138 180 S CA -0.349 57.905 58.200 0.090 0.000 0.855 180 S CB 2.101 65.318 63.200 0.028 0.000 1.136 180 S HN 1.777 nan 8.310 nan 0.000 0.484 181 V N 1.138 121.100 119.914 0.081 0.000 2.483 181 V HA 0.527 4.647 4.120 0.000 0.000 0.297 181 V C -0.829 175.334 176.094 0.116 0.000 1.027 181 V CA -0.520 61.840 62.300 0.100 0.000 0.855 181 V CB 1.087 32.992 31.823 0.137 0.000 0.995 181 V HN 0.910 nan 8.190 nan 0.000 0.424 182 Q N 3.045 122.920 119.800 0.125 0.000 2.331 182 Q HA 0.773 5.113 4.340 0.000 0.000 0.267 182 Q C -1.313 174.831 176.000 0.240 0.000 1.006 182 Q CA -0.629 55.296 55.803 0.204 0.000 0.818 182 Q CB 2.992 31.871 28.738 0.236 0.000 1.276 182 Q HN 0.626 nan 8.270 nan 0.000 0.450 183 V N 2.744 122.810 119.914 0.254 0.000 2.735 183 V HA 0.723 4.843 4.120 0.000 0.000 0.310 183 V C -1.085 175.157 176.094 0.246 0.000 1.061 183 V CA -0.736 61.540 62.300 -0.040 0.000 0.913 183 V CB 1.266 32.819 31.823 -0.449 0.000 1.005 183 V HN 0.908 nan 8.190 nan 0.000 0.428 184 W N 3.142 124.318 121.300 -0.207 0.000 3.161 184 W HA 0.753 5.413 4.660 0.000 0.000 0.314 184 W C -1.472 174.959 176.519 -0.146 0.000 1.245 184 W CA -1.043 56.220 57.345 -0.137 0.000 1.191 184 W CB 1.035 30.454 29.460 -0.069 0.000 1.392 184 W HN 0.411 nan 8.180 nan 0.000 0.568 185 R N 1.882 122.399 120.500 0.029 0.000 2.540 185 R HA 0.750 5.090 4.340 0.000 0.000 0.287 185 R C -0.561 175.718 176.300 -0.036 0.000 0.980 185 R CA -1.107 54.916 56.100 -0.128 0.000 0.966 185 R CB 1.983 32.170 30.300 -0.188 0.000 1.106 185 R HN 0.632 nan 8.270 nan 0.000 0.480 186 V N -1.844 117.992 119.914 -0.130 0.000 2.876 186 V HA 0.392 4.513 4.120 0.000 0.000 0.312 186 V C -0.903 175.120 176.094 -0.118 0.000 1.085 186 V CA -1.169 61.090 62.300 -0.069 0.000 0.945 186 V CB 2.481 34.257 31.823 -0.078 0.000 1.017 186 V HN 0.577 nan 8.190 nan 0.000 0.428 187 D N 3.801 124.151 120.400 -0.083 0.000 2.494 187 D HA 0.417 5.057 4.640 0.000 0.000 0.217 187 D C -0.426 175.813 176.300 -0.101 0.000 1.153 187 D CA 0.024 53.965 54.000 -0.099 0.000 0.954 187 D CB 1.227 41.988 40.800 -0.066 0.000 1.034 187 D HN 0.338 nan 8.370 nan 0.000 0.518 188 L N 2.953 124.096 121.223 -0.132 0.000 2.331 188 L HA 0.256 4.596 4.340 0.000 0.000 0.278 188 L C 0.371 177.158 176.870 -0.139 0.000 1.106 188 L CA 0.111 54.866 54.840 -0.140 0.000 0.824 188 L CB 0.347 42.301 42.059 -0.174 0.000 1.142 188 L HN 0.146 nan 8.230 nan 0.000 0.443 189 N N 2.938 121.558 118.700 -0.133 0.000 2.287 189 N HA 0.341 5.081 4.740 0.000 0.000 0.289 189 N C -1.152 174.263 175.510 -0.159 0.000 1.066 189 N CA -0.676 52.294 53.050 -0.133 0.000 0.841 189 N CB 2.416 40.847 38.487 -0.094 0.000 1.599 189 N HN 0.193 nan 8.380 nan 0.000 0.476 190 L N 1.167 122.272 121.223 -0.196 0.000 2.464 190 L HA 0.386 4.726 4.340 0.000 0.000 0.264 190 L C 1.064 177.859 176.870 -0.124 0.000 1.199 190 L CA 0.457 55.162 54.840 -0.224 0.000 0.818 190 L CB 0.617 42.510 42.059 -0.278 0.000 1.102 190 L HN 0.815 nan 8.230 nan 0.000 0.473 191 S N 0.908 116.553 115.700 -0.092 0.000 2.705 191 S HA 0.781 5.251 4.470 0.000 0.000 0.280 191 S C -0.911 173.678 174.600 -0.019 0.000 1.174 191 S CA -0.856 57.317 58.200 -0.046 0.000 0.823 191 S CB 1.973 65.151 63.200 -0.036 0.000 1.162 191 S HN 0.551 nan 8.310 nan 0.000 0.487 192 E N -0.690 119.510 120.200 -0.001 0.000 2.369 192 E HA 0.749 5.099 4.350 0.000 0.000 0.270 192 E C -1.349 175.264 176.600 0.023 0.000 0.909 192 E CA -1.255 55.157 56.400 0.020 0.000 0.775 192 E CB 2.344 32.060 29.700 0.026 0.000 1.270 192 E HN 0.951 nan 8.360 nan 0.000 0.445 193 A N 1.213 124.055 122.820 0.037 0.000 2.427 193 A HA 0.543 4.863 4.320 0.000 0.000 0.298 193 A C -1.225 176.389 177.584 0.051 0.000 1.036 193 A CA -0.600 51.458 52.037 0.036 0.000 0.701 193 A CB 1.241 20.263 19.000 0.036 0.000 1.250 193 A HN 0.282 nan 8.150 nan 0.000 0.412 194 V N 3.916 123.856 119.914 0.042 0.000 2.383 194 V HA 0.420 4.540 4.120 0.000 0.000 0.275 194 V C -0.242 175.886 176.094 0.058 0.000 1.036 194 V CA -0.576 61.755 62.300 0.052 0.000 0.889 194 V CB 0.830 32.669 31.823 0.026 0.000 0.985 194 V HN 0.871 nan 8.190 nan 0.000 0.459 195 N N 4.954 123.710 118.700 0.094 0.000 2.357 195 N HA 0.560 5.300 4.740 0.000 0.000 0.284 195 N C -3.043 172.561 175.510 0.158 0.000 1.236 195 N CA -1.252 51.855 53.050 0.095 0.000 0.774 195 N CB 3.202 41.740 38.487 0.085 0.000 1.534 195 N HN 0.288 nan 8.380 nan 0.000 0.478 196 P HA 0.407 nan 4.420 nan 0.000 0.278 196 P C -1.418 176.082 177.300 0.333 0.000 1.238 196 P CA -0.278 62.962 63.100 0.233 0.000 0.794 196 P CB 1.070 32.826 31.700 0.093 0.000 0.955 197 A N 2.223 125.334 122.820 0.485 0.000 2.556 197 A HA 0.522 4.842 4.320 0.000 0.000 0.294 197 A C -0.804 176.951 177.584 0.285 0.000 1.091 197 A CA -0.758 51.480 52.037 0.335 0.000 0.704 197 A CB 1.173 20.213 19.000 0.067 0.000 1.300 197 A HN 0.270 nan 8.150 nan 0.000 0.406 198 V N 1.627 121.549 119.914 0.014 0.000 2.521 198 V HA 0.184 4.304 4.120 0.000 0.000 0.286 198 V C 1.211 177.200 176.094 -0.176 0.000 1.034 198 V CA 0.925 63.030 62.300 -0.325 0.000 1.045 198 V CB 0.742 32.372 31.823 -0.321 0.000 0.974 198 V HN 1.052 nan 8.190 nan 0.000 0.480 199 T N 3.312 117.766 114.554 -0.168 0.000 3.039 199 T HA 0.394 4.744 4.350 0.000 0.000 0.250 199 T C 0.452 175.106 174.700 -0.076 0.000 1.052 199 T CA 0.947 63.025 62.100 -0.037 0.000 1.125 199 T CB 0.341 69.239 68.868 0.049 0.000 0.908 199 T HN 0.864 nan 8.240 nan 0.000 0.473 200 A N 0.771 123.506 122.820 -0.142 0.000 2.517 200 A HA 0.597 4.917 4.320 0.000 0.000 0.297 200 A C 0.469 177.965 177.584 -0.148 0.000 1.050 200 A CA -0.706 51.266 52.037 -0.108 0.000 0.694 200 A CB 0.671 19.630 19.000 -0.068 0.000 1.277 200 A HN 0.394 nan 8.150 nan 0.000 0.400 201 I N -0.975 119.532 120.570 -0.104 0.000 3.564 201 I HA 0.204 4.374 4.170 0.000 0.000 0.294 201 I C -0.062 176.018 176.117 -0.061 0.000 1.289 201 I CA 0.615 61.860 61.300 -0.092 0.000 1.325 201 I CB -0.322 37.642 38.000 -0.061 0.000 1.039 201 I HN 0.307 nan 8.210 nan 0.000 0.474 202 T N 3.400 117.922 114.554 -0.053 0.000 2.881 202 T HA 0.506 4.856 4.350 0.000 0.000 0.290 202 T C -2.600 172.085 174.700 -0.024 0.000 1.000 202 T CA -0.915 61.167 62.100 -0.029 0.000 0.978 202 T CB 2.141 70.998 68.868 -0.019 0.000 0.997 202 T HN 0.070 nan 8.240 nan 0.000 0.443 203 P HA 0.555 nan 4.420 nan 0.000 0.288 203 P C -0.423 176.883 177.300 0.009 0.000 1.267 203 P CA -0.591 62.511 63.100 0.002 0.000 0.815 203 P CB 0.666 32.373 31.700 0.011 0.000 0.989 204 A N 5.028 127.856 122.820 0.012 0.000 2.586 204 A HA 0.121 4.441 4.320 0.000 0.000 0.231 204 A C -0.869 176.749 177.584 0.056 0.000 1.055 204 A CA -0.460 51.594 52.037 0.029 0.000 0.756 204 A CB -1.165 17.851 19.000 0.027 0.000 0.988 204 A HN 0.553 nan 8.150 nan 0.000 0.509 205 P HA 0.263 nan 4.420 nan 0.000 0.256 205 P C 0.560 177.928 177.300 0.113 0.000 1.335 205 P CA 1.079 64.254 63.100 0.125 0.000 0.808 205 P CB -0.595 31.212 31.700 0.178 0.000 1.305 206 G N -1.179 107.634 108.800 0.021 0.000 2.541 206 G HA2 -0.055 3.905 3.960 0.000 0.000 0.686 206 G HA3 -0.055 3.905 3.960 0.000 0.000 0.686 206 G C -1.328 173.438 174.900 -0.223 0.000 1.286 206 G CA -0.743 44.257 45.100 -0.168 0.000 0.894 206 G HN 0.044 nan 8.290 nan 0.000 0.575 207 V N 0.632 120.338 119.914 -0.347 0.000 2.472 207 V HA 0.812 4.933 4.120 0.000 0.000 0.290 207 V C -0.043 175.792 176.094 -0.431 0.000 1.037 207 V CA -0.362 61.818 62.300 -0.200 0.000 0.908 207 V CB 1.252 33.027 31.823 -0.080 0.000 0.985 207 V HN 0.643 nan 8.190 nan 0.000 0.454 208 F N 1.741 121.730 119.950 0.065 0.000 2.618 208 F HA 0.924 5.451 4.527 0.000 0.000 0.332 208 F C 0.357 176.218 175.800 0.101 0.000 1.061 208 F CA -0.605 57.452 58.000 0.096 0.000 0.974 208 F CB 2.054 41.100 39.000 0.077 0.000 1.310 208 F HN 0.623 nan 8.300 nan 0.000 0.491 209 A N 1.017 124.057 122.820 0.367 0.000 2.612 209 A HA 0.665 4.985 4.320 0.000 0.000 0.293 209 A C -1.822 175.847 177.584 0.141 0.000 1.075 209 A CA -0.924 51.207 52.037 0.156 0.000 0.680 209 A CB 1.284 20.317 19.000 0.055 0.000 1.279 209 A HN 0.693 nan 8.150 nan 0.000 0.411 210 N N 0.199 118.846 118.700 -0.087 0.000 2.426 210 N HA 0.705 5.445 4.740 0.000 0.000 0.275 210 N C -1.257 174.098 175.510 -0.260 0.000 1.019 210 N CA 0.336 53.364 53.050 -0.037 0.000 0.941 210 N CB 0.530 39.001 38.487 -0.026 0.000 1.123 210 N HN 0.458 nan 8.380 nan 0.000 0.486 211 F N 0.086 120.071 119.950 0.058 0.000 2.594 211 F HA 0.530 5.057 4.527 0.000 0.000 0.335 211 F C 0.342 176.169 175.800 0.046 0.000 1.058 211 F CA -1.171 56.860 58.000 0.051 0.000 0.981 211 F CB 0.976 40.009 39.000 0.055 0.000 1.289 211 F HN 0.096 nan 8.300 nan 0.000 0.490 212 V N 0.258 120.315 119.914 0.238 0.000 2.617 212 V HA 0.735 4.855 4.120 0.000 0.000 0.298 212 V C -1.149 175.033 176.094 0.147 0.000 1.048 212 V CA -0.375 62.014 62.300 0.147 0.000 0.964 212 V CB 1.370 33.254 31.823 0.101 0.000 1.004 212 V HN 0.818 nan 8.190 nan 0.000 0.466 213 D N 2.532 122.998 120.400 0.110 0.000 2.527 213 D HA 0.559 5.199 4.640 0.000 0.000 0.233 213 D C -0.785 175.566 176.300 0.084 0.000 1.063 213 D CA -0.825 53.234 54.000 0.099 0.000 0.880 213 D CB 1.899 42.752 40.800 0.089 0.000 1.457 213 D HN 0.685 nan 8.370 nan 0.000 0.475 214 K N 0.441 120.897 120.400 0.093 0.000 2.110 214 K HA 0.571 4.891 4.320 0.000 0.000 0.263 214 K C -0.310 176.338 176.600 0.080 0.000 0.975 214 K CA -0.635 55.702 56.287 0.083 0.000 0.895 214 K CB 0.801 33.371 32.500 0.117 0.000 1.060 214 K HN 0.430 nan 8.250 nan 0.000 0.448 215 R N 2.325 122.846 120.500 0.036 0.000 2.906 215 R HA 0.554 4.894 4.340 0.000 0.000 0.258 215 R C -1.105 175.174 176.300 -0.034 0.000 1.156 215 R CA -1.029 55.089 56.100 0.030 0.000 0.996 215 R CB 1.007 31.321 30.300 0.022 0.000 1.259 215 R HN 0.635 nan 8.270 nan 0.000 0.462 216 I N 0.596 121.148 120.570 -0.030 0.000 2.607 216 I HA 0.321 4.491 4.170 0.000 0.000 0.290 216 I C -1.276 174.808 176.117 -0.055 0.000 1.129 216 I CA -0.564 60.685 61.300 -0.085 0.000 1.042 216 I CB 2.115 40.057 38.000 -0.097 0.000 1.242 216 I HN 0.472 nan 8.210 nan 0.000 0.421 217 N N 5.040 123.699 118.700 -0.069 0.000 2.443 217 N HA 0.591 5.331 4.740 0.000 0.000 0.295 217 N C 0.346 175.822 175.510 -0.058 0.000 1.076 217 N CA 0.323 53.344 53.050 -0.048 0.000 0.919 217 N CB 1.968 40.431 38.487 -0.041 0.000 1.176 217 N HN 0.968 nan 8.380 nan 0.000 0.487 218 G N 0.706 109.483 108.800 -0.038 0.000 2.481 218 G HA2 -0.235 3.725 3.960 0.000 0.000 0.200 218 G HA3 -0.235 3.725 3.960 0.000 0.000 0.200 218 G C 0.941 175.819 174.900 -0.036 0.000 1.012 218 G CA -0.302 44.774 45.100 -0.040 0.000 0.676 218 G HN 0.455 nan 8.290 nan 0.000 0.488 219 L N 0.690 121.885 121.223 -0.047 0.000 2.089 219 L HA -0.121 4.219 4.340 0.000 0.000 0.213 219 L C 2.844 179.726 176.870 0.021 0.000 1.079 219 L CA 2.047 56.861 54.840 -0.043 0.000 0.758 219 L CB -0.441 41.620 42.059 0.003 0.000 0.891 219 L HN 0.328 nan 8.230 nan 0.000 0.433 220 R N 0.517 121.040 120.500 0.037 0.000 2.211 220 R HA -0.170 4.170 4.340 0.000 0.000 0.240 220 R C 2.013 178.364 176.300 0.085 0.000 1.144 220 R CA 1.340 57.475 56.100 0.057 0.000 0.992 220 R CB -0.399 29.925 30.300 0.041 0.000 0.869 220 R HN 0.474 nan 8.270 nan 0.000 0.462 221 G N 0.249 109.107 108.800 0.095 0.000 2.598 221 G HA2 -0.020 3.940 3.960 0.000 0.000 0.215 221 G HA3 -0.020 3.940 3.960 0.000 0.000 0.215 221 G C 0.741 175.837 174.900 0.328 0.000 1.131 221 G CA -0.126 45.081 45.100 0.178 0.000 0.785 221 G HN 0.195 nan 8.290 nan 0.000 0.539 222 I N 2.055 122.750 120.570 0.209 0.000 2.269 222 I HA 0.336 4.506 4.170 0.000 0.000 0.293 222 I C 0.482 176.749 176.117 0.251 0.000 1.106 222 I CA -0.350 61.087 61.300 0.230 0.000 1.248 222 I CB 0.129 38.088 38.000 -0.068 0.000 1.444 222 I HN 0.228 nan 8.210 nan 0.000 0.497 223 R N 6.153 126.927 120.500 0.457 0.000 2.795 223 R HA 0.542 4.882 4.340 0.000 0.000 0.268 223 R C -2.582 174.008 176.300 0.484 0.000 1.041 223 R CA -1.456 54.829 56.100 0.309 0.000 0.927 223 R CB 0.848 31.260 30.300 0.186 0.000 1.235 223 R HN -0.055 nan 8.270 nan 0.000 0.463 224 P HA -0.077 nan 4.420 nan 0.000 0.217 224 P C 0.371 177.764 177.300 0.155 0.000 1.150 224 P CA 0.848 64.146 63.100 0.330 0.000 0.832 224 P CB 0.214 32.054 31.700 0.234 0.000 0.787 225 L N 0.518 121.782 121.223 0.069 0.000 2.334 225 L HA 0.322 4.662 4.340 0.000 0.000 0.286 225 L C 0.729 177.486 176.870 -0.188 0.000 1.108 225 L CA -0.649 54.163 54.840 -0.045 0.000 0.875 225 L CB -0.100 41.939 42.059 -0.033 0.000 1.246 225 L HN -0.058 nan 8.230 nan 0.000 0.439 226 A N 6.200 128.795 122.820 -0.374 0.000 2.366 226 A HA 0.616 4.936 4.320 0.000 0.000 0.249 226 A C -2.051 175.177 177.584 -0.595 0.000 1.084 226 A CA -0.965 50.550 52.037 -0.869 0.000 0.794 226 A CB -0.425 17.886 19.000 -1.149 0.000 1.034 226 A HN 0.496 nan 8.150 nan 0.000 0.491 227 P HA 0.143 nan 4.420 nan 0.000 0.272 227 P C 0.454 177.590 177.300 -0.273 0.000 1.230 227 P CA -0.330 62.544 63.100 -0.376 0.000 0.788 227 P CB 0.517 32.013 31.700 -0.340 0.000 0.949 228 R N 0.928 121.329 120.500 -0.166 0.000 2.200 228 R HA -0.171 4.169 4.340 0.000 0.000 0.234 228 R C 0.665 176.907 176.300 -0.096 0.000 1.127 228 R CA 2.072 58.101 56.100 -0.119 0.000 0.989 228 R CB -1.109 29.143 30.300 -0.081 0.000 0.869 228 R HN 0.295 nan 8.270 nan 0.000 0.459 229 D N 0.642 120.988 120.400 -0.091 0.000 2.269 229 D HA -0.108 4.532 4.640 0.000 0.000 0.208 229 D C 0.043 176.335 176.300 -0.013 0.000 0.963 229 D CA 1.060 55.038 54.000 -0.038 0.000 0.864 229 D CB -0.307 40.487 40.800 -0.011 0.000 0.936 229 D HN 0.637 nan 8.370 nan 0.000 0.505 230 N N 0.184 118.842 118.700 -0.071 0.000 2.283 230 N HA -0.180 4.560 4.740 0.000 0.000 0.236 230 N C -0.553 174.996 175.510 0.065 0.000 1.252 230 N CA -0.282 52.772 53.050 0.007 0.000 0.856 230 N CB 0.256 38.646 38.487 -0.162 0.000 1.099 230 N HN 0.145 nan 8.380 nan 0.000 0.444 231 Y N 1.364 121.667 120.300 0.005 0.000 2.341 231 Y HA 0.374 4.924 4.550 0.000 0.000 0.340 231 Y C -0.994 174.899 175.900 -0.012 0.000 0.997 231 Y CA -0.852 57.237 58.100 -0.017 0.000 1.149 231 Y CB 0.775 39.214 38.460 -0.036 0.000 1.171 231 Y HN 0.638 nan 8.280 nan 0.000 0.494 232 S N 4.723 120.100 115.700 -0.537 0.000 2.667 232 S HA 0.763 5.233 4.470 0.000 0.000 0.304 232 S C -0.019 174.215 174.600 -0.609 0.000 1.135 232 S CA -0.479 57.465 58.200 -0.427 0.000 1.125 232 S CB 1.037 64.116 63.200 -0.202 0.000 0.996 232 S HN 1.043 nan 8.310 nan 0.000 0.474 233 G N 1.501 109.923 108.800 -0.629 0.000 2.735 233 G HA2 0.556 4.516 3.960 0.000 0.000 0.301 233 G HA3 0.556 4.516 3.960 0.000 0.000 0.301 233 G C -0.723 174.111 174.900 -0.110 0.000 1.279 233 G CA -1.138 43.733 45.100 -0.383 0.000 1.019 233 G HN 0.620 nan 8.290 nan 0.000 0.497 234 N N -1.215 117.450 118.700 -0.058 0.000 2.525 234 N HA 0.163 4.903 4.740 0.000 0.000 0.271 234 N C 1.106 176.622 175.510 0.010 0.000 1.194 234 N CA -0.464 52.590 53.050 0.007 0.000 0.964 234 N CB 0.672 39.151 38.487 -0.013 0.000 1.126 234 N HN 0.345 nan 8.380 nan 0.000 0.452 235 F N 3.516 123.440 119.950 -0.044 0.000 2.120 235 F HA -0.171 4.356 4.527 0.000 0.000 0.300 235 F C 1.738 177.465 175.800 -0.122 0.000 1.095 235 F CA 1.217 59.180 58.000 -0.062 0.000 1.249 235 F CB -0.243 38.748 39.000 -0.014 0.000 0.995 235 F HN 0.622 nan 8.300 nan 0.000 0.480 236 I N 0.656 121.038 120.570 -0.313 0.000 2.850 236 I HA -0.231 3.939 4.170 0.000 0.000 0.266 236 I C 1.427 177.304 176.117 -0.400 0.000 1.257 236 I CA 1.362 62.337 61.300 -0.542 0.000 1.465 236 I CB -0.859 36.441 38.000 -1.166 0.000 1.091 236 I HN 0.138 nan 8.210 nan 0.000 0.467 237 D N 0.538 120.765 120.400 -0.289 0.000 2.354 237 D HA 0.195 4.835 4.640 0.000 0.000 0.209 237 D C 1.363 177.572 176.300 -0.152 0.000 1.015 237 D CA 0.966 54.870 54.000 -0.160 0.000 0.867 237 D CB 0.001 40.769 40.800 -0.054 0.000 0.933 237 D HN 0.386 nan 8.370 nan 0.000 0.520 238 G N 0.978 109.617 108.800 -0.269 0.000 2.641 238 G HA2 0.092 4.052 3.960 0.000 0.000 0.254 238 G HA3 0.092 4.052 3.960 0.000 0.000 0.254 238 G C -0.301 174.529 174.900 -0.117 0.000 1.315 238 G CA -0.147 44.786 45.100 -0.279 0.000 0.907 238 G HN 0.787 nan 8.290 nan 0.000 0.572 239 A N -1.719 121.014 122.820 -0.145 0.000 2.590 239 A HA 0.771 5.091 4.320 0.000 0.000 0.296 239 A C -1.215 176.352 177.584 -0.028 0.000 1.050 239 A CA 0.608 52.566 52.037 -0.132 0.000 0.697 239 A CB 1.321 20.265 19.000 -0.093 0.000 1.277 239 A HN 2.398 nan 8.150 nan 0.000 0.411 240 Y N 0.495 120.684 120.300 -0.185 0.000 2.504 240 Y HA 0.800 5.350 4.550 0.000 0.000 0.344 240 Y C -0.374 175.489 175.900 -0.060 0.000 1.023 240 Y CA 0.249 58.322 58.100 -0.046 0.000 1.020 240 Y CB 2.189 40.628 38.460 -0.035 0.000 1.282 240 Y HN 1.261 nan 8.280 nan 0.000 0.454 241 T N 5.260 119.178 114.554 -1.061 0.000 2.733 241 T HA 0.550 4.901 4.350 0.000 0.000 0.312 241 T C -1.986 172.316 174.700 -0.663 0.000 1.590 241 T CA -0.530 61.076 62.100 -0.823 0.000 1.005 241 T CB 0.426 68.996 68.868 -0.496 0.000 1.528 241 T HN 0.638 nan 8.240 nan 0.000 0.496 242 F N 0.924 120.704 119.950 -0.284 0.000 2.556 242 F HA 0.980 5.507 4.527 0.000 0.000 0.327 242 F C -0.090 175.749 175.800 0.065 0.000 1.059 242 F CA -1.207 56.756 58.000 -0.062 0.000 0.953 242 F CB 0.813 39.861 39.000 0.079 0.000 1.227 242 F HN 0.697 nan 8.300 nan 0.000 0.478 243 A N 1.706 124.656 122.820 0.217 0.000 2.269 243 A HA 0.921 5.241 4.320 0.000 0.000 0.327 243 A C -1.262 176.537 177.584 0.358 0.000 1.112 243 A CA -0.584 51.477 52.037 0.042 0.000 0.865 243 A CB 0.744 19.735 19.000 -0.015 0.000 1.227 243 A HN 1.036 nan 8.150 nan 0.000 0.498 244 F N -1.889 118.198 119.950 0.229 0.000 2.685 244 F HA 0.598 5.125 4.527 0.000 0.000 0.315 244 F C -0.717 175.189 175.800 0.176 0.000 1.126 244 F CA -1.500 56.683 58.000 0.305 0.000 0.950 244 F CB 0.427 39.637 39.000 0.350 0.000 1.360 244 F HN 0.499 nan 8.300 nan 0.000 0.469 245 D N 1.616 122.295 120.400 0.465 0.000 2.487 245 D HA 0.083 4.723 4.640 0.000 0.000 0.243 245 D C 0.447 176.860 176.300 0.188 0.000 1.154 245 D CA 0.462 54.514 54.000 0.088 0.000 0.876 245 D CB 0.781 41.335 40.800 -0.409 0.000 1.161 245 D HN 0.768 nan 8.370 nan 0.000 0.478 246 K N 1.842 122.262 120.400 0.033 0.000 2.438 246 K HA 0.087 4.407 4.320 0.000 0.000 0.206 246 K C -0.009 176.584 176.600 -0.011 0.000 1.081 246 K CA -0.483 55.825 56.287 0.034 0.000 1.053 246 K CB 0.171 32.647 32.500 -0.040 0.000 0.908 246 K HN 0.336 nan 8.250 nan 0.000 0.556 247 S N 0.183 115.855 115.700 -0.047 0.000 2.686 247 S HA 0.174 4.644 4.470 0.000 0.000 0.270 247 S C 1.122 175.696 174.600 -0.044 0.000 1.194 247 S CA -0.062 58.107 58.200 -0.051 0.000 0.990 247 S CB 1.094 64.254 63.200 -0.067 0.000 1.029 247 S HN 0.164 nan 8.310 nan 0.000 0.560 248 T N 1.144 115.680 114.554 -0.029 0.000 2.652 248 T HA -0.087 4.263 4.350 0.000 0.000 0.267 248 T C 0.396 175.068 174.700 -0.048 0.000 1.039 248 T CA 1.700 63.784 62.100 -0.027 0.000 1.153 248 T CB -0.640 68.226 68.868 -0.003 0.000 0.863 248 T HN 0.911 nan 8.240 nan 0.000 0.428 249 D N -0.701 119.696 120.400 -0.005 0.000 3.256 249 D HA 0.146 4.786 4.640 0.000 0.000 0.332 249 D C -0.594 175.830 176.300 0.206 0.000 1.327 249 D CA -0.792 53.255 54.000 0.078 0.000 0.735 249 D CB -1.108 39.755 40.800 0.106 0.000 1.280 249 D HN 0.356 nan 8.370 nan 0.000 0.572 250 F N 0.784 120.767 119.950 0.056 0.000 2.905 250 F HA -0.227 4.300 4.527 0.000 0.000 0.311 250 F C 0.505 176.202 175.800 -0.172 0.000 1.005 250 F CA 0.405 58.365 58.000 -0.067 0.000 1.029 250 F CB -1.215 37.714 39.000 -0.119 0.000 1.151 250 F HN 0.146 nan 8.300 nan 0.000 0.805 251 E N -0.227 119.970 120.200 -0.005 0.000 2.383 251 E HA 0.056 4.406 4.350 0.000 0.000 0.264 251 E C -0.018 176.514 176.600 -0.114 0.000 1.050 251 E CA -0.354 56.040 56.400 -0.011 0.000 0.896 251 E CB 0.619 30.321 29.700 0.003 0.000 0.982 251 E HN 0.328 nan 8.360 nan 0.000 0.424 252 W N 1.470 122.717 121.300 -0.088 0.000 2.251 252 W HA 0.171 4.831 4.660 0.000 0.000 0.329 252 W C -0.269 176.079 176.519 -0.285 0.000 1.234 252 W CA -0.366 56.866 57.345 -0.189 0.000 1.228 252 W CB 0.751 30.130 29.460 -0.134 0.000 1.135 252 W HN 0.351 nan 8.180 nan 0.000 0.576 253 C N 2.850 121.973 119.300 -0.295 0.000 2.456 253 C HA 0.403 4.863 4.460 0.000 0.000 0.325 253 C C -0.134 174.564 174.990 -0.487 0.000 1.217 253 C CA -0.985 57.709 59.018 -0.541 0.000 1.687 253 C CB 1.132 28.251 27.740 -1.034 0.000 2.270 253 C HN 0.474 nan 8.230 nan 0.000 0.499 254 D N 0.244 120.539 120.400 -0.177 0.000 2.294 254 D HA 0.469 5.109 4.640 0.000 0.000 0.250 254 D C -0.462 175.925 176.300 0.144 0.000 1.058 254 D CA -0.103 53.917 54.000 0.034 0.000 0.950 254 D CB 0.670 41.540 40.800 0.116 0.000 1.158 254 D HN 0.333 nan 8.370 nan 0.000 0.453 255 F N 0.235 120.412 119.950 0.378 0.000 2.399 255 F HA 0.282 4.809 4.527 0.000 0.000 0.342 255 F C 0.763 176.732 175.800 0.281 0.000 1.106 255 F CA -0.448 57.786 58.000 0.390 0.000 1.196 255 F CB 1.059 40.246 39.000 0.312 0.000 1.163 255 F HN -0.130 nan 8.300 nan 0.000 0.547 256 V N 5.277 125.481 119.914 0.483 0.000 2.501 256 V HA 0.405 4.525 4.120 0.000 0.000 0.277 256 V C -0.763 175.572 176.094 0.402 0.000 1.004 256 V CA -0.758 61.769 62.300 0.378 0.000 0.862 256 V CB 0.942 32.949 31.823 0.307 0.000 1.035 256 V HN 0.781 nan 8.190 nan 0.000 0.448 257 R N 4.029 124.706 120.500 0.295 0.000 2.296 257 R HA 0.605 4.945 4.340 0.000 0.000 0.323 257 R C -0.352 176.033 176.300 0.142 0.000 1.067 257 R CA 0.558 56.781 56.100 0.204 0.000 0.946 257 R CB 0.990 31.386 30.300 0.159 0.000 0.991 257 R HN 0.890 nan 8.270 nan 0.000 0.448 258 S N 3.037 118.762 115.700 0.042 0.000 2.596 258 S HA 0.234 4.704 4.470 0.000 0.000 0.270 258 S C 0.232 174.745 174.600 -0.145 0.000 1.155 258 S CA -0.767 57.411 58.200 -0.036 0.000 0.827 258 S CB 1.302 64.496 63.200 -0.010 0.000 1.130 258 S HN 0.535 nan 8.310 nan 0.000 0.467 259 L N 2.282 123.444 121.223 -0.100 0.000 2.209 259 L HA 0.469 4.809 4.340 0.000 0.000 0.207 259 L C 0.465 177.231 176.870 -0.174 0.000 1.094 259 L CA 1.563 56.342 54.840 -0.101 0.000 0.790 259 L CB -0.352 41.681 42.059 -0.044 0.000 0.932 259 L HN 0.849 nan 8.230 nan 0.000 0.447 260 E N -1.841 118.245 120.200 -0.189 0.000 2.413 260 E HA 0.297 4.647 4.350 0.000 0.000 0.277 260 E C -1.374 175.143 176.600 -0.140 0.000 0.958 260 E CA -0.766 55.520 56.400 -0.190 0.000 0.779 260 E CB 0.738 30.406 29.700 -0.053 0.000 1.278 260 E HN 0.033 nan 8.360 nan 0.000 0.456 261 F N 1.700 121.631 119.950 -0.032 0.000 2.434 261 F HA 0.371 4.898 4.527 0.000 0.000 0.367 261 F C 0.155 175.934 175.800 -0.035 0.000 1.093 261 F CA -0.716 57.260 58.000 -0.041 0.000 1.085 261 F CB 1.934 40.880 39.000 -0.090 0.000 1.322 261 F HN 0.583 nan 8.300 nan 0.000 0.452 262 S N 1.778 117.579 115.700 0.169 0.000 2.745 262 S HA 0.365 4.835 4.470 0.000 0.000 0.306 262 S C 0.636 175.278 174.600 0.070 0.000 1.137 262 S CA -0.682 57.576 58.200 0.096 0.000 0.900 262 S CB 1.772 65.013 63.200 0.069 0.000 1.176 262 S HN 0.633 nan 8.310 nan 0.000 0.520 263 E N 0.476 120.707 120.200 0.051 0.000 2.285 263 E HA 0.073 4.423 4.350 0.000 0.000 0.194 263 E C 0.433 177.054 176.600 0.035 0.000 0.997 263 E CA 0.489 56.911 56.400 0.036 0.000 0.845 263 E CB 0.164 29.883 29.700 0.031 0.000 0.782 263 E HN 0.449 nan 8.360 nan 0.000 0.491 264 S N 0.932 116.655 115.700 0.039 0.000 2.568 264 S HA 0.144 4.614 4.470 0.000 0.000 0.302 264 S C 0.356 174.982 174.600 0.044 0.000 1.082 264 S CA -0.892 57.329 58.200 0.036 0.000 1.009 264 S CB 0.971 64.188 63.200 0.028 0.000 1.069 264 S HN 0.160 nan 8.310 nan 0.000 0.500 265 N N 2.449 121.175 118.700 0.044 0.000 2.322 265 N HA 0.048 4.788 4.740 0.000 0.000 0.194 265 N C -0.390 175.145 175.510 0.041 0.000 1.126 265 N CA 0.005 53.085 53.050 0.050 0.000 0.845 265 N CB -0.103 38.417 38.487 0.055 0.000 0.976 265 N HN 0.257 nan 8.380 nan 0.000 0.475 266 V N 1.801 121.735 119.914 0.033 0.000 2.383 266 V HA 0.220 4.340 4.120 0.000 0.000 0.275 266 V C 0.257 176.364 176.094 0.022 0.000 1.036 266 V CA -0.998 61.318 62.300 0.026 0.000 0.889 266 V CB 1.159 32.995 31.823 0.022 0.000 0.985 266 V HN 0.158 nan 8.190 nan 0.000 0.459 267 L N 4.966 126.200 121.223 0.019 0.000 2.525 267 L HA 0.401 4.741 4.340 0.000 0.000 0.278 267 L C 1.415 178.289 176.870 0.008 0.000 1.218 267 L CA 2.002 56.850 54.840 0.013 0.000 0.878 267 L CB 0.523 42.588 42.059 0.010 0.000 1.127 267 L HN 0.978 nan 8.230 nan 0.000 0.492 268 G N 3.005 111.807 108.800 0.004 0.000 2.196 268 G HA2 -0.300 3.660 3.960 0.000 0.000 0.268 268 G HA3 -0.300 3.660 3.960 0.000 0.000 0.268 268 G C 0.630 175.529 174.900 -0.001 0.000 0.975 268 G CA 0.388 45.487 45.100 -0.001 0.000 0.648 268 G HN 1.264 nan 8.290 nan 0.000 0.538 269 A N 0.036 122.859 122.820 0.004 0.000 2.572 269 A HA 0.528 4.848 4.320 0.000 0.000 0.256 269 A C 1.881 179.463 177.584 -0.003 0.000 1.041 269 A CA 1.248 53.287 52.037 0.004 0.000 0.790 269 A CB -0.135 18.870 19.000 0.010 0.000 0.947 269 A HN 1.927 nan 8.150 nan 0.000 0.518 270 A N 3.074 125.890 122.820 -0.006 0.000 1.908 270 A HA -0.108 4.212 4.320 0.000 0.000 0.218 270 A C 2.098 179.672 177.584 -0.017 0.000 1.181 270 A CA 2.323 54.352 52.037 -0.013 0.000 0.627 270 A CB -0.900 18.093 19.000 -0.011 0.000 0.818 270 A HN 1.196 nan 8.150 nan 0.000 0.445 271 T N -1.814 112.734 114.554 -0.009 0.000 3.081 271 T HA 0.504 4.854 4.350 0.000 0.000 0.255 271 T C 0.823 175.521 174.700 -0.003 0.000 1.113 271 T CA 0.332 62.427 62.100 -0.008 0.000 1.082 271 T CB -0.331 68.535 68.868 -0.002 0.000 0.939 271 T HN 0.603 nan 8.240 nan 0.000 0.506 272 A N 1.939 124.760 122.820 0.001 0.000 2.401 272 A HA 0.630 4.950 4.320 0.000 0.000 0.259 272 A C 0.311 177.903 177.584 0.014 0.000 1.103 272 A CA -0.495 51.550 52.037 0.013 0.000 0.789 272 A CB -0.056 18.955 19.000 0.019 0.000 1.035 272 A HN 0.449 nan 8.150 nan 0.000 0.491 273 M N 2.330 121.951 119.600 0.036 0.000 2.235 273 M HA 0.381 4.861 4.480 0.000 0.000 0.351 273 M C 0.210 176.569 176.300 0.098 0.000 1.178 273 M CA 0.307 55.651 55.300 0.073 0.000 1.143 273 M CB 1.043 33.711 32.600 0.113 0.000 1.530 273 M HN 0.847 nan 8.290 nan 0.000 0.461 274 K N 2.511 122.998 120.400 0.145 0.000 2.607 274 K HA 0.571 4.891 4.320 0.000 0.000 0.287 274 K C -1.972 174.742 176.600 0.190 0.000 0.996 274 K CA -0.997 55.369 56.287 0.132 0.000 0.876 274 K CB 1.339 33.880 32.500 0.068 0.000 1.496 274 K HN 0.596 nan 8.250 nan 0.000 0.415 275 L N 2.140 123.408 121.223 0.074 0.000 2.282 275 L HA 0.485 4.825 4.340 0.000 0.000 0.288 275 L C -1.102 175.757 176.870 -0.018 0.000 1.033 275 L CA -1.261 53.549 54.840 -0.051 0.000 0.807 275 L CB 1.393 43.226 42.059 -0.377 0.000 1.209 275 L HN 0.556 nan 8.230 nan 0.000 0.423 276 L N 3.822 125.101 121.223 0.093 0.000 2.381 276 L HA 0.668 5.008 4.340 0.000 0.000 0.274 276 L C 0.023 176.881 176.870 -0.020 0.000 0.988 276 L CA -0.202 54.645 54.840 0.011 0.000 0.824 276 L CB 1.669 43.741 42.059 0.021 0.000 1.263 276 L HN 0.628 nan 8.230 nan 0.000 0.410 277 A N 7.180 129.935 122.820 -0.110 0.000 2.477 277 A HA 0.577 4.897 4.320 0.000 0.000 0.246 277 A C -2.361 175.202 177.584 -0.034 0.000 1.078 277 A CA -0.780 51.191 52.037 -0.109 0.000 0.770 277 A CB -0.733 18.230 19.000 -0.063 0.000 1.011 277 A HN 0.613 nan 8.150 nan 0.000 0.494 278 P HA 0.270 nan 4.420 nan 0.000 0.276 278 P C 0.738 178.025 177.300 -0.023 0.000 1.252 278 P CA 1.006 64.097 63.100 -0.014 0.000 0.802 278 P CB 0.578 32.267 31.700 -0.018 0.000 1.035 279 G N 0.372 109.156 108.800 -0.027 0.000 2.321 279 G HA2 -0.157 3.803 3.960 0.000 0.000 0.287 279 G HA3 -0.157 3.803 3.960 0.000 0.000 0.287 279 G C 0.878 175.764 174.900 -0.023 0.000 1.018 279 G CA 0.817 45.901 45.100 -0.028 0.000 0.855 279 G HN 1.063 nan 8.290 nan 0.000 0.507 280 G N -1.261 107.527 108.800 -0.020 0.000 2.203 280 G HA2 0.211 4.171 3.960 0.000 0.000 0.263 280 G HA3 0.211 4.171 3.960 0.000 0.000 0.263 280 G C 2.047 176.938 174.900 -0.014 0.000 1.012 280 G CA 0.869 45.959 45.100 -0.016 0.000 0.749 280 G HN 2.563 nan 8.290 nan 0.000 0.512 281 G N -2.149 106.642 108.800 -0.016 0.000 2.203 281 G HA2 -0.217 3.743 3.960 0.000 0.000 0.263 281 G HA3 -0.217 3.743 3.960 0.000 0.000 0.263 281 G C 1.205 176.099 174.900 -0.009 0.000 1.012 281 G CA 1.529 46.624 45.100 -0.009 0.000 0.749 281 G HN 1.381 nan 8.290 nan 0.000 0.512 282 T N -0.242 114.300 114.554 -0.019 0.000 2.788 282 T HA -0.026 4.324 4.350 0.000 0.000 0.268 282 T C 1.852 176.540 174.700 -0.020 0.000 1.044 282 T CA 1.846 63.937 62.100 -0.016 0.000 1.139 282 T CB -0.120 68.736 68.868 -0.020 0.000 0.867 282 T HN 0.607 nan 8.240 nan 0.000 0.454 283 D N -0.079 120.290 120.400 -0.051 0.000 2.461 283 D HA 0.084 4.724 4.640 0.000 0.000 0.266 283 D C 0.596 176.797 176.300 -0.166 0.000 1.085 283 D CA 0.436 54.393 54.000 -0.071 0.000 0.887 283 D CB 0.741 41.490 40.800 -0.085 0.000 1.309 283 D HN 0.430 nan 8.370 nan 0.000 0.498 284 T N 0.518 114.917 114.554 -0.257 0.000 2.881 284 T HA 0.546 4.896 4.350 0.000 0.000 0.291 284 T C -0.150 174.496 174.700 -0.090 0.000 0.990 284 T CA -0.628 61.132 62.100 -0.567 0.000 0.976 284 T CB 2.089 70.378 68.868 -0.965 0.000 0.970 284 T HN -0.057 nan 8.240 nan 0.000 0.438 285 T N 1.020 115.649 114.554 0.125 0.000 2.940 285 T HA 0.696 5.046 4.350 0.000 0.000 0.288 285 T C -0.223 174.688 174.700 0.352 0.000 1.045 285 T CA -1.108 61.110 62.100 0.197 0.000 1.018 285 T CB 0.882 69.825 68.868 0.125 0.000 1.151 285 T HN 0.403 nan 8.240 nan 0.000 0.529 286 L N 2.726 123.976 121.223 0.046 0.000 2.455 286 L HA 0.258 4.598 4.340 0.000 0.000 0.272 286 L C 1.905 178.850 176.870 0.125 0.000 1.174 286 L CA 0.622 55.422 54.840 -0.067 0.000 0.869 286 L CB 0.455 42.055 42.059 -0.765 0.000 1.130 286 L HN 1.137 nan 8.230 nan 0.000 0.474 287 T N -0.997 113.699 114.554 0.237 0.000 3.040 287 T HA 0.547 4.897 4.350 0.000 0.000 0.252 287 T C 0.745 175.683 174.700 0.398 0.000 1.064 287 T CA 0.323 62.552 62.100 0.215 0.000 1.110 287 T CB 0.352 69.131 68.868 -0.148 0.000 0.921 287 T HN 0.833 nan 8.240 nan 0.000 0.480 288 G N 0.520 109.605 108.800 0.476 0.000 2.359 288 G HA2 0.399 4.359 3.960 0.000 0.000 0.293 288 G HA3 0.399 4.359 3.960 0.000 0.000 0.293 288 G C -2.585 172.566 174.900 0.420 0.000 1.300 288 G CA -0.823 44.583 45.100 0.510 0.000 0.888 288 G HN 0.373 nan 8.290 nan 0.000 0.541 289 L N 1.239 122.627 121.223 0.275 0.000 2.376 289 L HA 0.776 5.116 4.340 0.000 0.000 0.275 289 L C 0.990 177.980 176.870 0.200 0.000 0.987 289 L CA 0.379 55.300 54.840 0.136 0.000 0.828 289 L CB 1.222 43.185 42.059 -0.160 0.000 1.249 289 L HN 1.284 nan 8.230 nan 0.000 0.409 290 G N 2.636 111.564 108.800 0.214 0.000 2.653 290 G HA2 0.075 4.035 3.960 0.000 0.000 0.265 290 G HA3 0.075 4.035 3.960 0.000 0.000 0.265 290 G C 0.670 175.537 174.900 -0.054 0.000 1.237 290 G CA 0.001 45.195 45.100 0.156 0.000 0.946 290 G HN 0.808 nan 8.290 nan 0.000 0.522 291 N N -1.191 117.491 118.700 -0.030 0.000 2.467 291 N HA -0.072 4.668 4.740 0.000 0.000 0.184 291 N C 0.911 176.376 175.510 -0.075 0.000 1.106 291 N CA 0.573 53.587 53.050 -0.061 0.000 0.892 291 N CB -0.184 38.276 38.487 -0.046 0.000 0.969 291 N HN 0.392 nan 8.380 nan 0.000 0.454 292 V N -0.222 119.631 119.914 -0.102 0.000 2.973 292 V HA 0.408 4.528 4.120 0.000 0.000 0.314 292 V C 0.123 176.107 176.094 -0.184 0.000 1.066 292 V CA -1.401 60.838 62.300 -0.101 0.000 1.021 292 V CB 0.973 32.777 31.823 -0.032 0.000 1.076 292 V HN 0.140 nan 8.190 nan 0.000 0.462 293 N N 1.213 119.758 118.700 -0.259 0.000 2.317 293 N HA 0.284 5.024 4.740 0.000 0.000 0.245 293 N C -0.122 175.245 175.510 -0.239 0.000 1.294 293 N CA -0.336 52.542 53.050 -0.287 0.000 0.924 293 N CB -0.105 38.122 38.487 -0.433 0.000 1.186 293 N HN 0.808 nan 8.380 nan 0.000 0.495 294 T N 0.315 114.739 114.554 -0.217 0.000 2.824 294 T HA 0.387 4.737 4.350 0.000 0.000 0.280 294 T C -0.394 174.194 174.700 -0.187 0.000 0.995 294 T CA -0.616 61.378 62.100 -0.177 0.000 1.009 294 T CB 0.642 69.399 68.868 -0.185 0.000 0.955 294 T HN 0.185 nan 8.240 nan 0.000 0.452 295 L N 3.604 124.762 121.223 -0.108 0.000 2.292 295 L HA 0.488 4.828 4.340 0.000 0.000 0.284 295 L C -0.215 176.598 176.870 -0.095 0.000 1.065 295 L CA -0.339 54.450 54.840 -0.086 0.000 0.806 295 L CB 1.158 43.291 42.059 0.123 0.000 1.175 295 L HN 0.405 nan 8.230 nan 0.000 0.431 296 V N 4.734 124.437 119.914 -0.351 0.000 2.448 296 V HA 0.398 4.518 4.120 0.000 0.000 0.295 296 V C -1.049 174.782 176.094 -0.439 0.000 1.025 296 V CA -0.698 61.313 62.300 -0.481 0.000 0.859 296 V CB 1.369 32.484 31.823 -1.179 0.000 0.988 296 V HN 0.453 nan 8.190 nan 0.000 0.431 297 Y N 3.438 123.591 120.300 -0.246 0.000 2.338 297 Y HA 0.455 5.005 4.550 0.000 0.000 0.328 297 Y C 0.213 176.029 175.900 -0.139 0.000 0.965 297 Y CA -0.858 57.159 58.100 -0.139 0.000 1.208 297 Y CB 1.681 40.093 38.460 -0.080 0.000 1.132 297 Y HN 0.498 nan 8.280 nan 0.000 0.469 298 K N 4.653 125.027 120.400 -0.043 0.000 2.281 298 K HA 0.566 4.886 4.320 0.000 0.000 0.272 298 K C -1.475 175.027 176.600 -0.163 0.000 1.048 298 K CA -0.545 55.594 56.287 -0.247 0.000 0.898 298 K CB 0.375 32.770 32.500 -0.175 0.000 1.128 298 K HN 0.601 nan 8.250 nan 0.000 0.460 299 I N 2.814 123.245 120.570 -0.233 0.000 2.330 299 I HA 0.120 4.290 4.170 0.000 0.000 0.289 299 I C 0.027 176.011 176.117 -0.221 0.000 1.001 299 I CA -0.073 61.066 61.300 -0.267 0.000 1.193 299 I CB 1.787 39.373 38.000 -0.690 0.000 1.345 299 I HN 0.416 nan 8.210 nan 0.000 0.461 300 S N 4.121 119.737 115.700 -0.140 0.000 2.438 300 S HA 0.612 5.082 4.470 0.000 0.000 0.293 300 S C -0.299 174.242 174.600 -0.100 0.000 1.141 300 S CA -0.333 57.814 58.200 -0.088 0.000 1.080 300 S CB 0.222 63.398 63.200 -0.040 0.000 0.978 300 S HN 0.623 nan 8.310 nan 0.000 0.479 301 T N 7.340 121.848 114.554 -0.077 0.000 2.809 301 T HA 0.527 4.877 4.350 0.000 0.000 0.284 301 T C -2.738 171.941 174.700 -0.036 0.000 0.992 301 T CA -1.253 60.798 62.100 -0.082 0.000 0.957 301 T CB 1.788 70.615 68.868 -0.070 0.000 0.942 301 T HN 0.385 nan 8.240 nan 0.000 0.439 302 P HA 0.313 nan 4.420 nan 0.000 0.280 302 P C -0.356 176.933 177.300 -0.020 0.000 1.272 302 P CA -0.552 62.535 63.100 -0.021 0.000 0.819 302 P CB 0.326 32.012 31.700 -0.023 0.000 1.122 303 T N -1.322 113.225 114.554 -0.012 0.000 2.916 303 T HA 0.390 4.740 4.350 0.000 0.000 0.303 303 T C 1.353 176.043 174.700 -0.018 0.000 1.025 303 T CA 0.664 62.758 62.100 -0.010 0.000 1.142 303 T CB -0.280 68.585 68.868 -0.006 0.000 0.947 303 T HN 0.858 nan 8.240 nan 0.000 0.544 304 G N 1.074 109.863 108.800 -0.018 0.000 2.234 304 G HA2 -0.013 3.947 3.960 0.000 0.000 0.235 304 G HA3 -0.013 3.947 3.960 0.000 0.000 0.235 304 G C 0.218 175.099 174.900 -0.031 0.000 0.997 304 G CA -0.114 44.972 45.100 -0.023 0.000 0.623 304 G HN 1.290 nan 8.290 nan 0.000 0.514 305 A N -0.301 122.497 122.820 -0.037 0.000 2.293 305 A HA 0.843 5.163 4.320 0.000 0.000 0.302 305 A C 0.234 177.799 177.584 -0.033 0.000 1.119 305 A CA 0.207 52.216 52.037 -0.047 0.000 0.823 305 A CB 1.789 20.751 19.000 -0.065 0.000 1.097 305 A HN 1.767 nan 8.150 nan 0.000 0.491 306 V N 2.307 122.212 119.914 -0.016 0.000 2.325 306 V HA 0.503 4.623 4.120 0.000 0.000 0.280 306 V C -1.268 174.837 176.094 0.018 0.000 1.016 306 V CA -0.802 61.503 62.300 0.007 0.000 0.818 306 V CB 0.768 32.610 31.823 0.031 0.000 1.019 306 V HN 0.718 nan 8.190 nan 0.000 0.434 307 N N 4.654 123.311 118.700 -0.072 0.000 2.501 307 N HA 0.569 5.309 4.740 0.000 0.000 0.245 307 N C -0.094 175.495 175.510 0.131 0.000 0.974 307 N CA -0.051 52.836 53.050 -0.272 0.000 0.941 307 N CB 1.811 39.721 38.487 -0.961 0.000 1.122 307 N HN 0.946 nan 8.380 nan 0.000 0.507 308 T N -1.008 113.763 114.554 0.363 0.000 2.924 308 T HA 0.969 5.319 4.350 0.000 0.000 0.291 308 T C -0.432 174.572 174.700 0.506 0.000 1.045 308 T CA -0.930 61.380 62.100 0.350 0.000 1.015 308 T CB 2.335 71.312 68.868 0.182 0.000 1.103 308 T HN 0.391 nan 8.240 nan 0.000 0.496 309 A N 1.123 124.153 122.820 0.351 0.000 2.566 309 A HA 0.699 5.019 4.320 0.000 0.000 0.290 309 A C -1.632 176.051 177.584 0.166 0.000 1.071 309 A CA -1.013 51.196 52.037 0.286 0.000 0.658 309 A CB 0.810 20.029 19.000 0.366 0.000 1.285 309 A HN 0.911 nan 8.150 nan 0.000 0.427 310 I N 0.827 121.493 120.570 0.160 0.000 2.359 310 I HA 0.436 4.606 4.170 0.000 0.000 0.294 310 I C -0.853 175.355 176.117 0.152 0.000 0.987 310 I CA -0.724 60.640 61.300 0.107 0.000 1.225 310 I CB 1.622 39.663 38.000 0.068 0.000 1.366 310 I HN 0.570 nan 8.210 nan 0.000 0.466 311 L N 7.873 129.114 121.223 0.030 0.000 2.287 311 L HA 0.516 4.856 4.340 0.000 0.000 0.287 311 L C -0.673 176.140 176.870 -0.095 0.000 1.022 311 L CA -0.112 54.702 54.840 -0.044 0.000 0.814 311 L CB 0.850 42.790 42.059 -0.199 0.000 1.217 311 L HN 0.478 nan 8.230 nan 0.000 0.420 312 R N 3.340 123.799 120.500 -0.067 0.000 2.387 312 R HA 0.625 4.965 4.340 0.000 0.000 0.314 312 R C -0.876 175.234 176.300 -0.317 0.000 0.958 312 R CA -0.634 55.271 56.100 -0.326 0.000 0.846 312 R CB 1.859 31.832 30.300 -0.544 0.000 1.147 312 R HN 0.586 nan 8.270 nan 0.000 0.447 313 T N 3.271 117.631 114.554 -0.323 0.000 2.815 313 T HA 0.371 4.721 4.350 0.000 0.000 0.289 313 T C -0.851 173.894 174.700 0.075 0.000 1.000 313 T CA -0.541 61.550 62.100 -0.014 0.000 0.958 313 T CB 0.645 69.538 68.868 0.042 0.000 0.944 313 T HN 0.292 nan 8.240 nan 0.000 0.442 314 W N 3.554 125.007 121.300 0.254 0.000 2.578 314 W HA 0.569 5.229 4.660 0.000 0.000 0.353 314 W C 0.106 176.799 176.519 0.291 0.000 1.088 314 W CA -0.702 56.805 57.345 0.270 0.000 1.235 314 W CB 1.664 31.266 29.460 0.237 0.000 1.362 314 W HN 0.690 nan 8.180 nan 0.000 0.592 315 N N 0.629 119.627 118.700 0.496 0.000 2.647 315 N HA 0.163 4.903 4.740 0.000 0.000 0.259 315 N C -2.080 173.534 175.510 0.174 0.000 1.098 315 N CA -0.533 52.733 53.050 0.359 0.000 0.984 315 N CB 0.922 39.657 38.487 0.414 0.000 1.683 315 N HN 0.315 nan 8.380 nan 0.000 0.501 316 C N 3.350 122.725 119.300 0.125 0.000 2.301 316 C HA 0.773 5.233 4.460 0.000 0.000 0.323 316 C C -0.738 174.189 174.990 -0.105 0.000 1.265 316 C CA -0.525 58.502 59.018 0.016 0.000 1.503 316 C CB -1.224 26.544 27.740 0.046 0.000 2.195 316 C HN 0.660 nan 8.230 nan 0.000 0.477 317 I N 5.166 125.612 120.570 -0.206 0.000 2.465 317 I HA 0.418 4.588 4.170 0.000 0.000 0.291 317 I C -0.116 175.888 176.117 -0.188 0.000 1.014 317 I CA -0.381 60.733 61.300 -0.308 0.000 1.093 317 I CB 1.736 39.443 38.000 -0.489 0.000 1.267 317 I HN 0.576 nan 8.210 nan 0.000 0.431 318 E N 6.018 126.106 120.200 -0.187 0.000 2.200 318 E HA 0.604 4.954 4.350 0.000 0.000 0.283 318 E C -1.386 175.252 176.600 0.064 0.000 1.015 318 E CA -0.618 55.717 56.400 -0.110 0.000 0.819 318 E CB 1.812 31.340 29.700 -0.287 0.000 1.081 318 E HN 0.333 nan 8.360 nan 0.000 0.397 319 L N 2.474 123.825 121.223 0.213 0.000 2.388 319 L HA 0.277 4.617 4.340 0.000 0.000 0.264 319 L C -0.385 176.763 176.870 0.462 0.000 0.998 319 L CA -0.699 54.366 54.840 0.374 0.000 0.817 319 L CB 1.932 44.017 42.059 0.043 0.000 1.338 319 L HN 0.348 nan 8.230 nan 0.000 0.414 320 Q N 3.951 124.022 119.800 0.453 0.000 2.337 320 Q HA 0.333 4.673 4.340 0.000 0.000 0.255 320 Q C -2.312 173.984 176.000 0.494 0.000 0.997 320 Q CA -1.734 54.267 55.803 0.330 0.000 0.925 320 Q CB 1.113 29.915 28.738 0.108 0.000 1.212 320 Q HN 0.259 nan 8.270 nan 0.000 0.436 321 P HA 0.079 nan 4.420 nan 0.000 0.282 321 P C -1.178 176.355 177.300 0.388 0.000 1.259 321 P CA -0.510 62.855 63.100 0.442 0.000 0.826 321 P CB 0.727 32.677 31.700 0.417 0.000 1.064 322 Y N 0.470 120.789 120.300 0.031 0.000 2.359 322 Y HA 0.053 4.603 4.550 0.000 0.000 0.330 322 Y C 2.171 177.994 175.900 -0.128 0.000 1.143 322 Y CA 0.509 58.577 58.100 -0.053 0.000 1.318 322 Y CB 0.167 38.553 38.460 -0.124 0.000 1.234 322 Y HN 0.388 nan 8.280 nan 0.000 0.522 323 T N -2.769 111.644 114.554 -0.235 0.000 3.113 323 T HA -0.120 4.230 4.350 0.000 0.000 0.263 323 T C 0.837 175.090 174.700 -0.745 0.000 1.143 323 T CA 1.124 62.681 62.100 -0.904 0.000 1.090 323 T CB -0.101 68.342 68.868 -0.708 0.000 0.922 323 T HN 0.734 nan 8.240 nan 0.000 0.521 324 D N 1.338 121.568 120.400 -0.284 0.000 2.407 324 D HA 0.029 4.669 4.640 0.000 0.000 0.208 324 D C 0.816 177.059 176.300 -0.095 0.000 1.083 324 D CA -0.099 53.794 54.000 -0.178 0.000 0.844 324 D CB -0.240 40.503 40.800 -0.096 0.000 0.967 324 D HN 0.504 nan 8.370 nan 0.000 0.506 325 S N -0.108 115.556 115.700 -0.059 0.000 2.584 325 S HA 0.406 4.876 4.470 0.000 0.000 0.270 325 S C 1.325 175.913 174.600 -0.021 0.000 1.346 325 S CA -0.109 58.051 58.200 -0.066 0.000 1.018 325 S CB 1.524 64.643 63.200 -0.135 0.000 0.899 325 S HN 0.236 nan 8.310 nan 0.000 0.542 326 A N 0.918 123.715 122.820 -0.039 0.000 2.235 326 A HA 0.233 4.553 4.320 0.000 0.000 0.208 326 A C 1.708 179.276 177.584 -0.026 0.000 1.172 326 A CA 0.271 52.289 52.037 -0.032 0.000 0.786 326 A CB -0.796 18.188 19.000 -0.027 0.000 0.804 326 A HN 0.820 nan 8.150 nan 0.000 0.479 327 L N -2.682 118.553 121.223 0.020 0.000 2.375 327 L HA 0.076 4.416 4.340 0.000 0.000 0.215 327 L C 2.129 179.052 176.870 0.088 0.000 1.108 327 L CA 0.303 55.209 54.840 0.111 0.000 0.830 327 L CB -0.459 41.658 42.059 0.096 0.000 0.959 327 L HN 0.402 nan 8.230 nan 0.000 0.457 328 F N 2.356 122.258 119.950 -0.081 0.000 2.192 328 F HA -0.311 4.216 4.527 0.000 0.000 0.301 328 F C 2.595 178.322 175.800 -0.122 0.000 1.079 328 F CA 1.967 59.931 58.000 -0.060 0.000 1.303 328 F CB -0.197 38.768 39.000 -0.057 0.000 1.024 328 F HN 0.257 nan 8.300 nan 0.000 0.494 329 Q N -1.488 118.188 119.800 -0.207 0.000 2.443 329 Q HA -0.205 4.135 4.340 0.000 0.000 0.213 329 Q C 1.303 176.989 176.000 -0.524 0.000 0.982 329 Q CA 1.734 57.287 55.803 -0.417 0.000 0.894 329 Q CB -0.897 27.493 28.738 -0.581 0.000 0.947 329 Q HN 0.523 nan 8.270 nan 0.000 0.480 330 F N 1.210 121.111 119.950 -0.083 0.000 2.704 330 F HA 0.182 4.709 4.527 0.000 0.000 0.304 330 F C 0.976 176.707 175.800 -0.116 0.000 1.094 330 F CA -0.631 57.325 58.000 -0.074 0.000 1.275 330 F CB 0.613 39.595 39.000 -0.029 0.000 1.073 330 F HN 0.022 nan 8.300 nan 0.000 0.586 331 S N 0.171 115.801 115.700 -0.118 0.000 2.585 331 S HA 0.715 5.185 4.470 0.000 0.000 0.273 331 S C 0.175 174.666 174.600 -0.182 0.000 1.339 331 S CA 0.133 58.224 58.200 -0.182 0.000 1.028 331 S CB 1.531 64.461 63.200 -0.450 0.000 0.906 331 S HN 0.266 nan 8.310 nan 0.000 0.528 332 G N -0.274 108.473 108.800 -0.087 0.000 2.634 332 G HA2 0.526 4.486 3.960 0.000 0.000 0.309 332 G HA3 0.526 4.486 3.960 0.000 0.000 0.309 332 G C -0.834 174.058 174.900 -0.013 0.000 1.299 332 G CA -0.181 44.883 45.100 -0.059 0.000 0.798 332 G HN 1.626 nan 8.290 nan 0.000 0.490 333 V N 0.946 120.855 119.914 -0.008 0.000 2.546 333 V HA 0.645 4.765 4.120 0.000 0.000 0.284 333 V C 0.746 176.885 176.094 0.075 0.000 1.050 333 V CA 0.311 62.610 62.300 -0.001 0.000 0.981 333 V CB 0.784 32.557 31.823 -0.084 0.000 0.990 333 V HN 1.519 nan 8.190 nan 0.000 0.474 334 S N 6.941 122.729 115.700 0.147 0.000 2.580 334 S HA 0.391 4.861 4.470 0.000 0.000 0.266 334 S C -2.332 172.374 174.600 0.177 0.000 1.354 334 S CA -0.767 57.546 58.200 0.189 0.000 1.008 334 S CB 0.167 63.567 63.200 0.334 0.000 0.898 334 S HN 0.914 nan 8.310 nan 0.000 0.555 335 P HA 0.188 nan 4.420 nan 0.000 0.265 335 P C -2.474 174.883 177.300 0.095 0.000 1.187 335 P CA -0.994 62.145 63.100 0.065 0.000 0.766 335 P CB -0.888 30.799 31.700 -0.022 0.000 0.820 336 P HA 0.108 nan 4.420 nan 0.000 0.271 336 P C -0.037 177.286 177.300 0.038 0.000 1.218 336 P CA -0.339 62.755 63.100 -0.010 0.000 0.780 336 P CB 0.418 32.093 31.700 -0.042 0.000 0.901 337 F N 2.389 122.256 119.950 -0.138 0.000 2.580 337 F HA -0.069 4.458 4.527 0.000 0.000 0.398 337 F C 0.496 176.252 175.800 -0.074 0.000 1.023 337 F CA 0.395 58.336 58.000 -0.098 0.000 1.188 337 F CB 0.196 39.142 39.000 -0.090 0.000 1.005 337 F HN 0.222 nan 8.300 nan 0.000 0.546 338 D N 9.307 129.480 120.400 -0.379 0.000 2.363 338 D HA 0.228 4.868 4.640 0.000 0.000 0.258 338 D C -1.873 174.144 176.300 -0.470 0.000 1.259 338 D CA -2.108 51.634 54.000 -0.431 0.000 0.921 338 D CB 1.186 41.878 40.800 -0.180 0.000 1.201 338 D HN 0.172 nan 8.370 nan 0.000 0.524 339 P HA -0.146 nan 4.420 nan 0.000 0.218 339 P C 1.835 179.076 177.300 -0.098 0.000 1.148 339 P CA 0.301 63.168 63.100 -0.388 0.000 0.822 339 P CB 0.851 32.294 31.700 -0.427 0.000 0.784 340 L N -0.478 120.675 121.223 -0.116 0.000 2.027 340 L HA -0.134 4.206 4.340 0.000 0.000 0.206 340 L C 2.481 179.388 176.870 0.062 0.000 1.074 340 L CA 1.991 56.823 54.840 -0.014 0.000 0.745 340 L CB -0.983 41.058 42.059 -0.030 0.000 0.898 340 L HN -0.044 nan 8.230 nan 0.000 0.433 341 A N 0.088 122.944 122.820 0.060 0.000 1.908 341 A HA -0.226 4.094 4.320 0.000 0.000 0.218 341 A C 2.163 179.933 177.584 0.310 0.000 1.181 341 A CA 1.625 53.772 52.037 0.182 0.000 0.627 341 A CB -0.710 18.397 19.000 0.179 0.000 0.818 341 A HN 0.486 nan 8.150 nan 0.000 0.445 342 L N -0.987 120.377 121.223 0.234 0.000 2.017 342 L HA -0.219 4.121 4.340 0.000 0.000 0.208 342 L C 2.651 179.777 176.870 0.428 0.000 1.073 342 L CA 1.824 56.873 54.840 0.348 0.000 0.745 342 L CB -0.710 41.526 42.059 0.295 0.000 0.894 342 L HN 0.455 nan 8.230 nan 0.000 0.432 343 E N -0.565 119.820 120.200 0.309 0.000 2.085 343 E HA -0.251 4.099 4.350 0.000 0.000 0.194 343 E C 2.343 179.092 176.600 0.249 0.000 0.994 343 E CA 1.730 58.296 56.400 0.277 0.000 0.801 343 E CB -0.190 29.608 29.700 0.164 0.000 0.743 343 E HN 0.535 nan 8.360 nan 0.000 0.453 344 C N 0.175 119.603 119.300 0.214 0.000 2.413 344 C HA -0.174 4.286 4.460 0.000 0.000 0.276 344 C C 2.500 177.614 174.990 0.207 0.000 1.236 344 C CA 0.874 59.994 59.018 0.170 0.000 1.735 344 C CB -1.005 26.830 27.740 0.158 0.000 2.031 344 C HN 0.531 nan 8.230 nan 0.000 0.474 345 Y N 1.060 121.471 120.300 0.184 0.000 2.053 345 Y HA -0.279 4.271 4.550 0.000 0.000 0.277 345 Y C 2.781 178.761 175.900 0.133 0.000 1.159 345 Y CA 2.203 60.418 58.100 0.191 0.000 1.125 345 Y CB -0.784 37.737 38.460 0.102 0.000 0.969 345 Y HN 0.445 nan 8.280 nan 0.000 0.492 346 H N -0.441 118.845 119.070 0.360 0.000 2.456 346 H HA -0.135 4.421 4.556 0.000 0.000 0.296 346 H C 1.970 177.281 175.328 -0.027 0.000 1.079 346 H CA 1.313 57.451 56.048 0.149 0.000 1.322 346 H CB -0.352 29.562 29.762 0.254 0.000 1.388 346 H HN 0.425 nan 8.280 nan 0.000 0.538 347 N N 1.044 119.796 118.700 0.087 0.000 2.148 347 N HA -0.070 4.670 4.740 0.000 0.000 0.186 347 N C 2.130 177.542 175.510 -0.164 0.000 1.031 347 N CA 0.558 53.595 53.050 -0.022 0.000 0.848 347 N CB -0.178 38.308 38.487 -0.001 0.000 1.005 347 N HN 0.241 nan 8.380 nan 0.000 0.427 348 L N 1.402 122.499 121.223 -0.209 0.000 2.083 348 L HA -0.158 4.182 4.340 0.000 0.000 0.209 348 L C 2.402 178.999 176.870 -0.455 0.000 1.083 348 L CA 1.290 55.886 54.840 -0.406 0.000 0.752 348 L CB -0.527 41.270 42.059 -0.438 0.000 0.899 348 L HN 0.271 nan 8.230 nan 0.000 0.433 349 K N -0.366 119.815 120.400 -0.366 0.000 2.107 349 K HA -0.277 4.043 4.320 0.000 0.000 0.211 349 K C 1.914 178.275 176.600 -0.398 0.000 1.049 349 K CA 1.962 58.073 56.287 -0.293 0.000 0.927 349 K CB -0.491 31.609 32.500 -0.667 0.000 0.714 349 K HN 0.101 nan 8.250 nan 0.000 0.452 350 M N 0.946 120.279 119.600 -0.444 0.000 2.619 350 M HA 0.066 4.546 4.480 0.000 0.000 0.251 350 M C 0.915 177.070 176.300 -0.241 0.000 1.106 350 M CA 0.914 56.025 55.300 -0.316 0.000 1.086 350 M CB 0.054 32.515 32.600 -0.232 0.000 1.465 350 M HN 0.075 nan 8.290 nan 0.000 0.506 351 R N -1.527 118.740 120.500 -0.388 0.000 2.388 351 R HA 0.236 4.576 4.340 0.000 0.000 0.247 351 R C -0.700 175.173 176.300 -0.711 0.000 0.931 351 R CA -0.023 55.745 56.100 -0.554 0.000 1.082 351 R CB 0.184 30.049 30.300 -0.725 0.000 1.135 351 R HN 0.168 nan 8.270 nan 0.000 0.525 352 F N 0.675 120.614 119.950 -0.019 0.000 2.593 352 F HA 0.414 4.941 4.527 0.000 0.000 0.320 352 F C -1.672 174.143 175.800 0.024 0.000 1.060 352 F CA -2.849 55.173 58.000 0.036 0.000 0.940 352 F CB 0.901 40.005 39.000 0.174 0.000 1.268 352 F HN -0.137 nan 8.300 nan 0.000 0.475 353 P HA 0.007 nan 4.420 nan 0.000 0.267 353 P C 0.832 178.160 177.300 0.047 0.000 1.201 353 P CA -0.052 63.118 63.100 0.116 0.000 0.775 353 P CB 0.810 32.580 31.700 0.117 0.000 0.854 354 V N 0.535 120.464 119.914 0.025 0.000 2.380 354 V HA -0.121 3.999 4.120 0.000 0.000 0.251 354 V C 1.231 177.231 176.094 -0.157 0.000 1.063 354 V CA 2.577 64.856 62.300 -0.035 0.000 1.055 354 V CB -1.088 30.758 31.823 0.039 0.000 0.657 354 V HN 0.962 nan 8.190 nan 0.000 0.455 355 A N -1.364 121.356 122.820 -0.167 0.000 2.566 355 A HA 0.700 5.020 4.320 0.000 0.000 0.290 355 A C -1.094 176.218 177.584 -0.454 0.000 1.071 355 A CA 0.158 51.950 52.037 -0.409 0.000 0.658 355 A CB 1.669 20.259 19.000 -0.685 0.000 1.285 355 A HN 0.782 nan 8.150 nan 0.000 0.427 356 V N -1.534 118.100 119.914 -0.466 0.000 3.130 356 V HA 0.905 5.025 4.120 0.000 0.000 0.310 356 V C 0.331 176.271 176.094 -0.257 0.000 1.158 356 V CA -0.170 61.987 62.300 -0.238 0.000 1.029 356 V CB 1.180 33.001 31.823 -0.002 0.000 1.057 356 V HN 2.106 nan 8.190 nan 0.000 0.436 357 S N 1.222 116.914 115.700 -0.012 0.000 2.558 357 S HA 0.059 4.529 4.470 0.000 0.000 0.291 357 S C 1.586 176.170 174.600 -0.027 0.000 1.306 357 S CA 0.496 58.716 58.200 0.032 0.000 1.056 357 S CB 0.812 64.052 63.200 0.067 0.000 0.836 357 S HN 2.233 nan 8.310 nan 0.000 0.504 358 S N 3.873 119.533 115.700 -0.067 0.000 2.447 358 S HA -0.074 4.396 4.470 0.000 0.000 0.233 358 S C 1.166 175.765 174.600 -0.002 0.000 1.006 358 S CA 0.537 58.676 58.200 -0.102 0.000 0.957 358 S CB -0.390 62.615 63.200 -0.324 0.000 0.773 358 S HN 0.867 nan 8.310 nan 0.000 0.507 359 R N 0.986 121.486 120.500 -0.000 0.000 2.547 359 R HA 0.398 4.738 4.340 0.000 0.000 0.258 359 R C 0.783 177.082 176.300 -0.001 0.000 1.115 359 R CA 0.244 56.356 56.100 0.020 0.000 1.152 359 R CB -0.334 29.969 30.300 0.005 0.000 1.221 359 R HN 0.538 nan 8.270 nan 0.000 0.539 360 E N -0.102 120.090 120.200 -0.015 0.000 2.676 360 E HA 0.086 4.436 4.350 0.000 0.000 0.225 360 E C -0.378 176.163 176.600 -0.098 0.000 0.944 360 E CA -0.355 56.024 56.400 -0.035 0.000 1.156 360 E CB 0.341 30.036 29.700 -0.007 0.000 1.117 360 E HN 0.352 nan 8.360 nan 0.000 0.523 361 N N 0.000 118.613 118.700 -0.145 0.000 1.763 361 N HA 0.000 4.740 4.740 0.000 0.000 0.220 361 N CA 0.000 52.811 53.050 -0.398 0.000 0.885 361 N CB 0.000 38.332 38.487 -0.258 0.000 1.341 361 N HN 0.000 nan 8.380 nan 0.000 0.667