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 2pgj_1_B DATA FIRST_RESID 45 DATA SEQUENCE RWRQTWSGPG TTKRFPETVL ARcVKYTEIH PEMRHVDcQS VWDAFKGAFI DATA SEQUENCE SKHPcDITEE DYQPLMKLGT QTVPcNKILL WSRIKDLAHQ FTQVQRDMFT DATA SEQUENCE LEDTLLGYLA DDLTWcGEFD TSKINYQScP DWRKDcSNNP VSVFWKTVSR DATA SEQUENCE RFAEAAcDVV HVMLDGSRSK IFDKDSTFGS VEVHNLQPEK VQTLEAWVIH DATA SEQUENCE GGREDSRDLc QDPTIKELES IISKRNIQFS cKNIYRPDKF LQcVKNPEDS DATA SEQUENCE Sc 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 45 R HA 0.000 nan 4.340 nan 0.000 0.208 45 R C 0.000 176.267 176.300 -0.055 0.000 0.893 45 R CA 0.000 56.005 56.100 -0.158 0.000 0.921 45 R CB 0.000 30.018 30.300 -0.470 0.000 0.687 46 W N 0.626 121.923 121.300 -0.005 0.000 3.278 46 W HA 0.438 5.088 4.660 -0.017 0.000 0.308 46 W C 0.004 176.518 176.519 -0.010 0.000 1.253 46 W CA -0.451 56.892 57.345 -0.004 0.000 1.759 46 W CB 0.322 29.779 29.460 -0.004 0.000 1.093 46 W HN -0.020 nan 8.180 nan 0.000 0.648 47 R N 1.827 122.100 120.500 -0.378 0.000 2.604 47 R HA 0.406 4.737 4.340 -0.016 0.000 0.287 47 R C -0.333 175.864 176.300 -0.172 0.000 0.970 47 R CA -0.713 55.247 56.100 -0.234 0.000 0.946 47 R CB 1.759 31.837 30.300 -0.371 0.000 1.127 47 R HN 0.092 nan 8.270 nan 0.000 0.473 48 Q N -0.016 119.720 119.800 -0.106 0.000 2.306 48 Q HA 0.238 4.569 4.340 -0.016 0.000 0.265 48 Q C 0.393 176.273 176.000 -0.201 0.000 1.022 48 Q CA -0.510 55.227 55.803 -0.109 0.000 0.853 48 Q CB 2.255 30.979 28.738 -0.024 0.000 1.327 48 Q HN 0.563 nan 8.270 nan 0.000 0.449 49 T N 0.554 114.914 114.554 -0.323 0.000 2.777 49 T HA -0.089 4.252 4.350 -0.016 0.000 0.266 49 T C -0.102 174.108 174.700 -0.817 0.000 1.040 49 T CA 1.380 63.056 62.100 -0.707 0.000 1.141 49 T CB 0.029 68.292 68.868 -1.009 0.000 0.868 49 T HN 0.452 nan 8.240 nan 0.000 0.444 50 W N -0.546 120.742 121.300 -0.021 0.000 2.850 50 W HA 0.533 5.180 4.660 -0.022 0.000 0.349 50 W C 1.149 177.664 176.519 -0.006 0.000 1.133 50 W CA -0.951 56.384 57.345 -0.016 0.000 1.117 50 W CB 1.207 30.652 29.460 -0.026 0.000 1.442 50 W HN -0.311 nan 8.180 nan 0.000 0.575 51 S N 0.103 115.977 115.700 0.289 0.000 2.478 51 S HA 0.142 4.603 4.470 -0.016 0.000 0.222 51 S C 0.666 175.341 174.600 0.125 0.000 1.008 51 S CA 0.252 58.546 58.200 0.157 0.000 0.928 51 S CB -0.095 63.182 63.200 0.129 0.000 0.781 51 S HN 0.548 nan 8.310 nan 0.000 0.518 52 G N 2.076 110.955 108.800 0.131 0.000 2.502 52 G HA2 0.528 4.479 3.960 -0.016 0.000 0.305 52 G HA3 0.528 4.479 3.960 -0.016 0.000 0.305 52 G C -3.058 171.881 174.900 0.066 0.000 1.190 52 G CA -1.698 43.445 45.100 0.071 0.000 0.933 52 G HN 0.024 nan 8.290 nan 0.000 0.503 53 P HA 0.152 nan 4.420 nan 0.000 0.267 53 P C 0.722 178.038 177.300 0.026 0.000 1.201 53 P CA 0.146 63.270 63.100 0.039 0.000 0.775 53 P CB 0.650 32.367 31.700 0.028 0.000 0.854 54 G N 1.072 109.903 108.800 0.051 0.000 2.563 54 G HA2 0.261 4.212 3.960 -0.016 0.000 0.283 54 G HA3 0.261 4.212 3.960 -0.016 0.000 0.283 54 G C -0.521 174.383 174.900 0.007 0.000 1.309 54 G CA -0.363 44.763 45.100 0.044 0.000 1.022 54 G HN 0.392 nan 8.290 nan 0.000 0.501 55 T N 1.097 115.624 114.554 -0.045 0.000 2.934 55 T HA 0.222 4.563 4.350 -0.016 0.000 0.306 55 T C 0.795 175.578 174.700 0.139 0.000 1.042 55 T CA 0.322 62.354 62.100 -0.113 0.000 1.145 55 T CB 0.280 68.905 68.868 -0.406 0.000 0.982 55 T HN 0.468 nan 8.240 nan 0.000 0.544 56 T N 4.646 119.282 114.554 0.137 0.000 2.905 56 T HA 0.060 4.401 4.350 -0.016 0.000 0.299 56 T C 0.822 175.733 174.700 0.351 0.000 1.024 56 T CA -0.213 62.030 62.100 0.239 0.000 1.151 56 T CB 0.108 69.142 68.868 0.276 0.000 0.987 56 T HN 0.613 nan 8.240 nan 0.000 0.535 57 K N 3.245 123.791 120.400 0.243 0.000 2.524 57 K HA 0.022 4.333 4.320 -0.016 0.000 0.279 57 K C 0.189 176.881 176.600 0.153 0.000 0.993 57 K CA -0.117 56.262 56.287 0.153 0.000 1.030 57 K CB 0.275 32.797 32.500 0.036 0.000 0.891 57 K HN 0.637 nan 8.250 nan 0.000 0.488 58 R N 1.135 121.691 120.500 0.094 0.000 3.641 58 R HA -0.239 4.092 4.340 -0.016 0.000 0.286 58 R C 0.565 176.924 176.300 0.099 0.000 1.153 58 R CA 0.647 56.783 56.100 0.059 0.000 0.775 58 R CB -2.261 28.030 30.300 -0.016 0.000 1.215 58 R HN 0.787 nan 8.270 nan 0.000 0.474 59 F N 1.776 121.793 119.950 0.112 0.000 2.063 59 F HA -0.159 4.359 4.527 -0.014 0.000 0.298 59 F C -0.671 174.968 175.800 -0.268 0.000 1.109 59 F CA 2.046 60.046 58.000 0.000 0.000 1.212 59 F CB -0.731 38.335 39.000 0.110 0.000 0.973 59 F HN 0.035 nan 8.300 nan 0.000 0.480 60 P HA -0.162 nan 4.420 nan 0.000 0.215 60 P C 1.303 178.030 177.300 -0.956 0.000 1.157 60 P CA 2.189 64.560 63.100 -1.216 0.000 0.868 60 P CB -0.067 31.232 31.700 -0.668 0.000 0.788 61 E N -1.027 118.879 120.200 -0.489 0.000 2.085 61 E HA -0.140 4.201 4.350 -0.016 0.000 0.194 61 E C 1.970 178.380 176.600 -0.316 0.000 0.994 61 E CA 1.770 57.966 56.400 -0.340 0.000 0.801 61 E CB -1.193 28.394 29.700 -0.187 0.000 0.743 61 E HN 0.234 nan 8.360 nan 0.000 0.453 62 T N 0.133 114.501 114.554 -0.309 0.000 2.737 62 T HA -0.118 4.223 4.350 -0.016 0.000 0.265 62 T C 2.036 176.553 174.700 -0.305 0.000 1.038 62 T CA 1.208 63.165 62.100 -0.239 0.000 1.144 62 T CB -0.317 68.460 68.868 -0.152 0.000 0.866 62 T HN -0.030 nan 8.240 nan 0.000 0.434 63 V N 1.443 121.026 119.914 -0.551 0.000 2.295 63 V HA -0.123 3.988 4.120 -0.016 0.000 0.246 63 V C 2.434 178.366 176.094 -0.269 0.000 1.049 63 V CA 1.343 63.358 62.300 -0.475 0.000 1.024 63 V CB -0.689 30.676 31.823 -0.764 0.000 0.648 63 V HN 0.291 nan 8.190 nan 0.000 0.447 64 L N 0.596 121.592 121.223 -0.377 0.000 2.042 64 L HA -0.122 4.208 4.340 -0.016 0.000 0.210 64 L C 2.465 179.273 176.870 -0.104 0.000 1.076 64 L CA 2.370 57.080 54.840 -0.216 0.000 0.749 64 L CB -0.894 40.988 42.059 -0.295 0.000 0.893 64 L HN 0.254 nan 8.230 nan 0.000 0.432 65 A N -0.869 121.882 122.820 -0.115 0.000 1.930 65 A HA -0.196 4.114 4.320 -0.016 0.000 0.217 65 A C 2.418 180.028 177.584 0.043 0.000 1.175 65 A CA 1.597 53.611 52.037 -0.038 0.000 0.627 65 A CB -0.493 18.477 19.000 -0.050 0.000 0.815 65 A HN 0.460 nan 8.150 nan 0.000 0.443 66 R N -1.323 119.212 120.500 0.057 0.000 2.075 66 R HA -0.132 4.199 4.340 -0.016 0.000 0.232 66 R C 2.365 178.837 176.300 0.287 0.000 1.126 66 R CA 1.349 57.590 56.100 0.235 0.000 0.963 66 R CB -0.830 29.570 30.300 0.168 0.000 0.858 66 R HN 0.657 nan 8.270 nan 0.000 0.435 67 c N 0.403 119.091 118.600 0.145 0.000 2.432 67 c HA -0.086 4.474 4.570 -0.016 0.000 0.277 67 c C 2.639 176.798 174.090 0.115 0.000 1.249 67 c CA 0.756 57.157 56.329 0.121 0.000 1.725 67 c CB -0.758 41.795 42.510 0.072 0.000 2.028 67 c HN 0.287 nan 8.230 nan 0.000 0.477 68 V N 1.247 121.206 119.914 0.075 0.000 2.282 68 V HA -0.265 3.846 4.120 -0.016 0.000 0.249 68 V C 2.585 178.719 176.094 0.066 0.000 1.057 68 V CA 2.539 64.872 62.300 0.054 0.000 1.032 68 V CB -0.876 30.962 31.823 0.026 0.000 0.645 68 V HN 0.636 nan 8.190 nan 0.000 0.447 69 K N -1.043 119.417 120.400 0.099 0.000 2.057 69 K HA -0.237 4.074 4.320 -0.016 0.000 0.207 69 K C 2.248 178.870 176.600 0.037 0.000 1.049 69 K CA 1.826 58.166 56.287 0.089 0.000 0.931 69 K CB -0.364 32.236 32.500 0.167 0.000 0.714 69 K HN 0.513 nan 8.250 nan 0.000 0.440 70 Y N 1.639 121.883 120.300 -0.094 0.000 2.128 70 Y HA -0.272 4.269 4.550 -0.015 0.000 0.284 70 Y C 2.454 178.338 175.900 -0.027 0.000 1.154 70 Y CA 2.544 60.508 58.100 -0.226 0.000 1.149 70 Y CB -0.525 37.716 38.460 -0.366 0.000 0.976 70 Y HN 0.309 nan 8.280 nan 0.000 0.505 71 T N -2.649 111.980 114.554 0.126 0.000 2.951 71 T HA -0.135 4.206 4.350 -0.016 0.000 0.268 71 T C 1.552 176.237 174.700 -0.025 0.000 1.073 71 T CA 1.477 63.614 62.100 0.061 0.000 1.134 71 T CB -0.381 68.522 68.868 0.058 0.000 0.884 71 T HN 0.486 nan 8.240 nan 0.000 0.479 72 E N 0.826 121.002 120.200 -0.039 0.000 2.072 72 E HA 0.029 4.370 4.350 -0.016 0.000 0.191 72 E C 2.098 178.618 176.600 -0.133 0.000 0.985 72 E CA 1.134 57.496 56.400 -0.063 0.000 0.801 72 E CB -0.247 29.429 29.700 -0.040 0.000 0.750 72 E HN 0.560 nan 8.360 nan 0.000 0.452 73 I N -0.049 120.385 120.570 -0.227 0.000 2.353 73 I HA -0.162 3.999 4.170 -0.016 0.000 0.248 73 I C 0.424 176.191 176.117 -0.583 0.000 1.119 73 I CA 0.870 61.921 61.300 -0.415 0.000 1.417 73 I CB -0.013 37.666 38.000 -0.535 0.000 1.078 73 I HN 0.045 nan 8.210 nan 0.000 0.421 74 H N 0.522 119.384 119.070 -0.346 0.000 2.643 74 H HA 0.200 4.747 4.556 -0.015 0.000 0.259 74 H C -1.922 173.327 175.328 -0.130 0.000 1.298 74 H CA -1.728 54.148 56.048 -0.286 0.000 1.301 74 H CB 0.398 29.843 29.762 -0.527 0.000 1.422 74 H HN -0.040 nan 8.280 nan 0.000 0.521 75 P HA -0.216 nan 4.420 nan 0.000 0.221 75 P C 1.575 178.914 177.300 0.065 0.000 1.145 75 P CA 0.963 64.073 63.100 0.017 0.000 0.795 75 P CB 0.434 32.136 31.700 0.003 0.000 0.775 76 E N -0.734 119.522 120.200 0.093 0.000 2.338 76 E HA -0.132 4.209 4.350 -0.016 0.000 0.197 76 E C 1.141 177.861 176.600 0.200 0.000 1.007 76 E CA 1.115 57.594 56.400 0.131 0.000 0.849 76 E CB -0.713 29.058 29.700 0.118 0.000 0.774 76 E HN 0.234 nan 8.360 nan 0.000 0.506 77 M N 0.610 120.291 119.600 0.134 0.000 2.475 77 M HA 0.212 4.683 4.480 -0.016 0.000 0.261 77 M C 1.180 177.380 176.300 -0.167 0.000 1.177 77 M CA 0.042 55.348 55.300 0.009 0.000 0.979 77 M CB -0.063 32.612 32.600 0.125 0.000 1.482 77 M HN 0.030 nan 8.290 nan 0.000 0.484 78 R N 0.016 120.504 120.500 -0.020 0.000 2.307 78 R HA -0.050 4.281 4.340 -0.016 0.000 0.199 78 R C 1.758 178.043 176.300 -0.025 0.000 1.000 78 R CA 0.564 56.650 56.100 -0.022 0.000 1.023 78 R CB -0.222 30.093 30.300 0.026 0.000 0.908 78 R HN 0.547 nan 8.270 nan 0.000 0.473 79 H N -1.439 117.656 119.070 0.041 0.000 2.563 79 H HA 0.073 4.619 4.556 -0.016 0.000 0.272 79 H C 0.268 175.618 175.328 0.036 0.000 1.005 79 H CA 0.145 56.213 56.048 0.033 0.000 1.171 79 H CB -0.218 29.561 29.762 0.028 0.000 1.351 79 H HN -0.113 nan 8.280 nan 0.000 0.602 80 V N 2.532 122.252 119.914 -0.322 0.000 2.546 80 V HA 0.007 4.118 4.120 -0.016 0.000 0.284 80 V C 0.319 176.385 176.094 -0.046 0.000 1.050 80 V CA -0.429 61.761 62.300 -0.184 0.000 0.981 80 V CB 1.705 33.386 31.823 -0.236 0.000 0.990 80 V HN 0.312 nan 8.190 nan 0.000 0.474 81 D N 3.398 123.799 120.400 0.002 0.000 2.396 81 D HA 0.163 4.793 4.640 -0.016 0.000 0.225 81 D C 0.801 177.124 176.300 0.037 0.000 1.121 81 D CA -0.296 53.718 54.000 0.024 0.000 0.853 81 D CB 1.481 42.302 40.800 0.035 0.000 1.043 81 D HN 0.587 nan 8.370 nan 0.000 0.500 82 c N 2.899 121.522 118.600 0.039 0.000 2.422 82 c HA -0.126 4.435 4.570 -0.016 0.000 0.279 82 c C 2.409 176.561 174.090 0.104 0.000 1.305 82 c CA 0.444 56.810 56.329 0.061 0.000 1.757 82 c CB -0.621 41.916 42.510 0.045 0.000 1.962 82 c HN 0.687 nan 8.230 nan 0.000 0.499 83 Q N 1.391 121.248 119.800 0.094 0.000 2.079 83 Q HA -0.117 4.214 4.340 -0.016 0.000 0.200 83 Q C 2.233 178.318 176.000 0.142 0.000 0.974 83 Q CA 2.135 58.020 55.803 0.136 0.000 0.840 83 Q CB -0.311 28.485 28.738 0.095 0.000 0.898 83 Q HN 0.607 nan 8.270 nan 0.000 0.430 84 S N -0.877 114.876 115.700 0.089 0.000 2.383 84 S HA -0.102 4.359 4.470 -0.016 0.000 0.227 84 S C 1.907 176.549 174.600 0.069 0.000 1.026 84 S CA 1.109 59.345 58.200 0.061 0.000 0.981 84 S CB -0.341 62.885 63.200 0.044 0.000 0.818 84 S HN 0.256 nan 8.310 nan 0.000 0.472 85 V N 1.545 121.518 119.914 0.098 0.000 2.287 85 V HA -0.207 3.903 4.120 -0.016 0.000 0.248 85 V C 1.963 178.178 176.094 0.202 0.000 1.053 85 V CA 1.757 64.129 62.300 0.121 0.000 1.027 85 V CB -0.732 31.158 31.823 0.111 0.000 0.646 85 V HN 0.742 nan 8.190 nan 0.000 0.447 86 W N 1.207 122.534 121.300 0.046 0.000 2.338 86 W HA -0.215 4.436 4.660 -0.016 0.000 0.304 86 W C 2.108 178.656 176.519 0.048 0.000 1.212 86 W CA 1.877 59.239 57.345 0.029 0.000 1.264 86 W CB -0.245 29.184 29.460 -0.052 0.000 1.142 86 W HN 0.342 nan 8.180 nan 0.000 0.512 87 D N 0.790 121.083 120.400 -0.178 0.000 2.123 87 D HA -0.175 4.456 4.640 -0.016 0.000 0.196 87 D C 2.372 178.519 176.300 -0.255 0.000 0.992 87 D CA 2.189 56.012 54.000 -0.296 0.000 0.833 87 D CB -0.815 39.923 40.800 -0.103 0.000 0.954 87 D HN 0.217 nan 8.370 nan 0.000 0.455 88 A N 0.252 123.009 122.820 -0.104 0.000 1.930 88 A HA -0.154 4.156 4.320 -0.016 0.000 0.217 88 A C 2.059 179.636 177.584 -0.011 0.000 1.175 88 A CA 0.752 52.756 52.037 -0.054 0.000 0.627 88 A CB -0.775 18.226 19.000 0.001 0.000 0.815 88 A HN 0.161 nan 8.150 nan 0.000 0.443 89 F N 0.825 120.676 119.950 -0.165 0.000 2.051 89 F HA -0.128 4.389 4.527 -0.016 0.000 0.296 89 F C 2.191 177.861 175.800 -0.216 0.000 1.122 89 F CA 1.903 59.852 58.000 -0.084 0.000 1.201 89 F CB -0.636 38.320 39.000 -0.074 0.000 0.978 89 F HN 0.256 nan 8.300 nan 0.000 0.472 90 K N -0.226 119.881 120.400 -0.487 0.000 2.074 90 K HA -0.164 4.147 4.320 -0.016 0.000 0.209 90 K C 2.293 178.483 176.600 -0.684 0.000 1.048 90 K CA 1.616 57.353 56.287 -0.916 0.000 0.926 90 K CB -0.906 30.824 32.500 -1.284 0.000 0.713 90 K HN 0.393 nan 8.250 nan 0.000 0.444 91 G N 0.084 108.639 108.800 -0.407 0.000 2.462 91 G HA2 -0.255 3.695 3.960 -0.016 0.000 0.220 91 G HA3 -0.255 3.695 3.960 -0.016 0.000 0.220 91 G C 1.493 176.256 174.900 -0.228 0.000 1.121 91 G CA 0.872 45.802 45.100 -0.283 0.000 0.758 91 G HN 0.451 nan 8.290 nan 0.000 0.559 92 A N 0.325 123.037 122.820 -0.179 0.000 2.015 92 A HA 0.223 4.534 4.320 -0.016 0.000 0.219 92 A C 1.910 179.432 177.584 -0.103 0.000 1.163 92 A CA 1.639 53.526 52.037 -0.250 0.000 0.646 92 A CB -0.321 18.318 19.000 -0.600 0.000 0.806 92 A HN 0.913 nan 8.150 nan 0.000 0.448 93 F N -3.415 116.480 119.950 -0.092 0.000 2.876 93 F HA 0.489 5.006 4.527 -0.016 0.000 0.344 93 F C 0.015 175.821 175.800 0.010 0.000 1.029 93 F CA -1.166 56.838 58.000 0.006 0.000 1.154 93 F CB 0.282 39.389 39.000 0.178 0.000 1.040 93 F HN -0.176 nan 8.300 nan 0.000 0.576 94 I N 2.500 122.658 120.570 -0.687 0.000 2.588 94 I HA 0.095 4.256 4.170 -0.016 0.000 0.283 94 I C 1.160 177.161 176.117 -0.194 0.000 1.119 94 I CA 0.708 61.729 61.300 -0.466 0.000 1.419 94 I CB 0.557 38.240 38.000 -0.529 0.000 1.394 94 I HN 0.564 nan 8.210 nan 0.000 0.562 95 S N 2.695 118.333 115.700 -0.104 0.000 2.857 95 S HA -0.177 4.283 4.470 -0.016 0.000 0.268 95 S C 0.392 174.969 174.600 -0.039 0.000 1.297 95 S CA 0.952 59.093 58.200 -0.099 0.000 1.280 95 S CB -0.947 62.172 63.200 -0.135 0.000 1.562 95 S HN 0.697 nan 8.310 nan 0.000 0.661 96 K N 1.320 121.758 120.400 0.065 0.000 2.110 96 K HA 0.344 4.655 4.320 -0.016 0.000 0.263 96 K C 0.024 176.814 176.600 0.317 0.000 0.975 96 K CA -0.769 55.635 56.287 0.194 0.000 0.895 96 K CB 0.587 33.171 32.500 0.140 0.000 1.060 96 K HN 0.249 nan 8.250 nan 0.000 0.448 97 H N 4.801 124.099 119.070 0.380 0.000 2.975 97 H HA 0.021 4.569 4.556 -0.013 0.000 0.303 97 H C -1.789 173.619 175.328 0.134 0.000 1.023 97 H CA -1.381 54.837 56.048 0.284 0.000 1.473 97 H CB 1.008 30.831 29.762 0.102 0.000 1.498 97 H HN 0.347 nan 8.280 nan 0.000 0.549 98 P HA -0.006 nan 4.420 nan 0.000 0.247 98 P C 0.532 177.772 177.300 -0.100 0.000 1.225 98 P CA 0.365 63.416 63.100 -0.082 0.000 0.768 98 P CB -0.230 31.283 31.700 -0.311 0.000 1.020 99 c N -0.867 117.860 118.600 0.211 0.000 3.038 99 c HA 0.258 4.819 4.570 -0.016 0.000 0.279 99 c C 1.072 175.196 174.090 0.056 0.000 1.276 99 c CA 0.007 56.381 56.329 0.075 0.000 1.697 99 c CB -0.791 41.782 42.510 0.105 0.000 2.032 99 c HN 0.187 nan 8.230 nan 0.000 0.636 100 D N 0.638 121.105 120.400 0.112 0.000 2.571 100 D HA 0.223 4.854 4.640 -0.016 0.000 0.239 100 D C 0.245 176.593 176.300 0.080 0.000 1.267 100 D CA 0.055 54.092 54.000 0.063 0.000 0.823 100 D CB 0.309 41.144 40.800 0.059 0.000 1.056 100 D HN 0.241 nan 8.370 nan 0.000 0.494 101 I N 1.881 122.506 120.570 0.091 0.000 2.575 101 I HA 0.129 4.290 4.170 -0.016 0.000 0.285 101 I C 1.274 177.454 176.117 0.105 0.000 1.085 101 I CA 0.078 61.441 61.300 0.105 0.000 1.403 101 I CB 0.617 38.709 38.000 0.152 0.000 1.409 101 I HN -0.094 nan 8.210 nan 0.000 0.557 102 T N 0.928 115.540 114.554 0.097 0.000 2.930 102 T HA 0.405 4.745 4.350 -0.016 0.000 0.290 102 T C 0.774 175.564 174.700 0.150 0.000 1.052 102 T CA -0.760 61.400 62.100 0.099 0.000 1.017 102 T CB 2.112 71.016 68.868 0.060 0.000 1.137 102 T HN 0.570 nan 8.240 nan 0.000 0.511 103 E N 0.449 120.733 120.200 0.140 0.000 2.118 103 E HA -0.186 4.155 4.350 -0.016 0.000 0.195 103 E C 1.662 178.344 176.600 0.137 0.000 0.992 103 E CA 1.479 57.976 56.400 0.161 0.000 0.804 103 E CB -0.052 29.702 29.700 0.090 0.000 0.741 103 E HN 0.752 nan 8.360 nan 0.000 0.458 104 E N 0.929 121.176 120.200 0.079 0.000 2.153 104 E HA -0.174 4.167 4.350 -0.016 0.000 0.194 104 E C 1.601 178.218 176.600 0.028 0.000 0.988 104 E CA 1.017 57.446 56.400 0.048 0.000 0.811 104 E CB -0.029 29.688 29.700 0.028 0.000 0.746 104 E HN 0.197 nan 8.360 nan 0.000 0.466 105 D N -0.269 120.133 120.400 0.004 0.000 2.182 105 D HA -0.174 4.457 4.640 -0.016 0.000 0.201 105 D C 1.071 177.271 176.300 -0.168 0.000 0.986 105 D CA 1.140 55.078 54.000 -0.104 0.000 0.847 105 D CB -0.127 40.571 40.800 -0.170 0.000 0.942 105 D HN 0.375 nan 8.370 nan 0.000 0.467 106 Y N 0.563 120.897 120.300 0.057 0.000 2.466 106 Y HA 0.019 4.559 4.550 -0.017 0.000 0.272 106 Y C 2.196 178.090 175.900 -0.010 0.000 1.169 106 Y CA -0.168 57.952 58.100 0.034 0.000 1.285 106 Y CB 0.377 38.857 38.460 0.034 0.000 1.078 106 Y HN -0.185 nan 8.280 nan 0.000 0.523 107 Q N 0.335 120.195 119.800 0.101 0.000 2.061 107 Q HA -0.133 4.198 4.340 -0.016 0.000 0.204 107 Q C -0.566 175.456 176.000 0.036 0.000 0.984 107 Q CA 1.485 57.322 55.803 0.055 0.000 0.846 107 Q CB -1.772 26.986 28.738 0.033 0.000 0.902 107 Q HN 0.378 nan 8.270 nan 0.000 0.421 108 P HA -0.151 nan 4.420 nan 0.000 0.215 108 P C 1.563 178.876 177.300 0.022 0.000 1.153 108 P CA 0.824 63.931 63.100 0.013 0.000 0.853 108 P CB -0.100 31.596 31.700 -0.006 0.000 0.788 109 L N -1.623 119.625 121.223 0.041 0.000 2.046 109 L HA -0.135 4.196 4.340 -0.016 0.000 0.208 109 L C 2.131 179.005 176.870 0.007 0.000 1.077 109 L CA 2.052 56.911 54.840 0.032 0.000 0.747 109 L CB -1.195 40.897 42.059 0.055 0.000 0.896 109 L HN -0.114 nan 8.230 nan 0.000 0.432 110 M N -0.441 119.165 119.600 0.010 0.000 2.108 110 M HA -0.246 4.225 4.480 -0.016 0.000 0.261 110 M C 2.301 178.597 176.300 -0.007 0.000 1.066 110 M CA 1.717 57.003 55.300 -0.023 0.000 1.107 110 M CB -1.197 31.390 32.600 -0.022 0.000 1.356 110 M HN 0.334 nan 8.290 nan 0.000 0.406 111 K N 0.560 120.965 120.400 0.008 0.000 2.026 111 K HA -0.110 4.201 4.320 -0.016 0.000 0.208 111 K C 1.993 178.609 176.600 0.026 0.000 1.048 111 K CA 1.133 57.429 56.287 0.015 0.000 0.929 111 K CB -0.100 32.409 32.500 0.015 0.000 0.713 111 K HN 0.262 nan 8.250 nan 0.000 0.439 112 L N -0.193 121.046 121.223 0.027 0.000 2.141 112 L HA -0.059 4.272 4.340 -0.016 0.000 0.209 112 L C 2.170 179.063 176.870 0.039 0.000 1.094 112 L CA 1.143 56.007 54.840 0.040 0.000 0.763 112 L CB -0.290 41.789 42.059 0.033 0.000 0.908 112 L HN 0.399 nan 8.230 nan 0.000 0.437 113 G N -1.096 107.711 108.800 0.011 0.000 3.141 113 G HA2 -0.005 3.946 3.960 -0.016 0.000 0.218 113 G HA3 -0.005 3.946 3.960 -0.016 0.000 0.218 113 G C 0.510 175.414 174.900 0.005 0.000 1.170 113 G CA -0.200 44.893 45.100 -0.013 0.000 0.769 113 G HN 0.149 nan 8.290 nan 0.000 0.546 114 T N 0.792 115.367 114.554 0.035 0.000 2.891 114 T HA 0.185 4.525 4.350 -0.016 0.000 0.296 114 T C -0.072 174.668 174.700 0.066 0.000 1.025 114 T CA 0.823 62.947 62.100 0.040 0.000 1.149 114 T CB 0.723 69.614 68.868 0.038 0.000 1.007 114 T HN 0.478 nan 8.240 nan 0.000 0.528 115 Q N 2.028 121.851 119.800 0.039 0.000 2.281 115 Q HA 0.306 4.636 4.340 -0.016 0.000 0.263 115 Q C -1.547 174.460 176.000 0.012 0.000 0.989 115 Q CA -0.594 55.233 55.803 0.040 0.000 0.852 115 Q CB 1.551 30.303 28.738 0.023 0.000 1.337 115 Q HN 0.575 nan 8.270 nan 0.000 0.418 116 T N 3.401 117.953 114.554 -0.004 0.000 2.753 116 T HA 0.447 4.787 4.350 -0.016 0.000 0.297 116 T C -0.137 174.513 174.700 -0.084 0.000 0.981 116 T CA -0.434 61.648 62.100 -0.029 0.000 0.956 116 T CB 0.614 69.469 68.868 -0.022 0.000 0.936 116 T HN 0.448 nan 8.240 nan 0.000 0.463 117 V N 2.187 122.022 119.914 -0.132 0.000 2.713 117 V HA 0.673 4.784 4.120 -0.016 0.000 0.307 117 V C -2.677 173.323 176.094 -0.156 0.000 1.052 117 V CA -3.082 59.032 62.300 -0.310 0.000 0.967 117 V CB 0.647 32.130 31.823 -0.567 0.000 1.019 117 V HN 0.470 nan 8.190 nan 0.000 0.459 118 P HA 0.107 nan 4.420 nan 0.000 0.258 118 P C 1.060 178.392 177.300 0.052 0.000 1.187 118 P CA 0.121 63.247 63.100 0.043 0.000 0.767 118 P CB 0.075 31.872 31.700 0.162 0.000 0.770 119 c N 1.588 120.194 118.600 0.010 0.000 2.419 119 c HA -0.085 4.475 4.570 -0.016 0.000 0.283 119 c C 1.596 175.687 174.090 0.001 0.000 1.373 119 c CA 0.568 56.883 56.329 -0.024 0.000 1.781 119 c CB -1.545 40.940 42.510 -0.041 0.000 1.886 119 c HN 0.560 nan 8.230 nan 0.000 0.520 120 N N 0.599 119.329 118.700 0.050 0.000 2.322 120 N HA 0.030 4.760 4.740 -0.016 0.000 0.194 120 N C 0.398 175.988 175.510 0.132 0.000 1.126 120 N CA 0.204 53.294 53.050 0.067 0.000 0.845 120 N CB -0.521 38.005 38.487 0.065 0.000 0.976 120 N HN 0.649 nan 8.380 nan 0.000 0.475 121 K N 0.645 121.155 120.400 0.184 0.000 3.084 121 K HA 0.384 4.695 4.320 -0.016 0.000 0.210 121 K C -0.626 176.173 176.600 0.331 0.000 1.137 121 K CA -0.211 56.242 56.287 0.276 0.000 1.010 121 K CB 0.856 33.564 32.500 0.346 0.000 0.806 121 K HN 0.100 nan 8.250 nan 0.000 0.460 122 I N 1.970 122.667 120.570 0.213 0.000 2.336 122 I HA 0.216 4.377 4.170 -0.016 0.000 0.292 122 I C -0.857 175.377 176.117 0.195 0.000 0.991 122 I CA -1.144 60.270 61.300 0.190 0.000 1.227 122 I CB 1.213 39.151 38.000 -0.103 0.000 1.366 122 I HN 0.015 nan 8.210 nan 0.000 0.466 123 L N 8.480 129.885 121.223 0.303 0.000 2.294 123 L HA 0.534 4.865 4.340 -0.016 0.000 0.283 123 L C -0.786 176.271 176.870 0.312 0.000 1.015 123 L CA -0.106 54.863 54.840 0.214 0.000 0.831 123 L CB 0.910 43.105 42.059 0.227 0.000 1.217 123 L HN 0.420 nan 8.230 nan 0.000 0.420 124 L N 4.943 126.258 121.223 0.152 0.000 2.387 124 L HA 0.647 4.978 4.340 -0.016 0.000 0.266 124 L C -0.591 176.292 176.870 0.020 0.000 1.059 124 L CA -0.631 54.268 54.840 0.099 0.000 0.801 124 L CB 1.268 43.355 42.059 0.047 0.000 1.223 124 L HN 0.697 nan 8.230 nan 0.000 0.456 125 W N -0.089 121.117 121.300 -0.157 0.000 3.137 125 W HA 0.632 5.283 4.660 -0.015 0.000 0.324 125 W C -1.666 174.717 176.519 -0.227 0.000 1.253 125 W CA -0.921 56.292 57.345 -0.221 0.000 1.183 125 W CB 1.513 30.893 29.460 -0.132 0.000 1.424 125 W HN 0.419 nan 8.180 nan 0.000 0.566 126 S N 1.587 117.335 115.700 0.080 0.000 2.736 126 S HA 0.510 4.970 4.470 -0.016 0.000 0.285 126 S C 0.242 174.967 174.600 0.208 0.000 1.163 126 S CA -0.211 58.006 58.200 0.029 0.000 1.025 126 S CB 0.920 64.080 63.200 -0.066 0.000 1.030 126 S HN 0.643 nan 8.310 nan 0.000 0.486 127 R N 1.516 122.205 120.500 0.314 0.000 3.902 127 R HA -0.197 4.134 4.340 -0.016 0.000 0.445 127 R C 0.134 176.497 176.300 0.105 0.000 0.709 127 R CA 1.741 57.951 56.100 0.184 0.000 1.607 127 R CB -1.867 28.472 30.300 0.065 0.000 2.233 127 R HN 0.647 nan 8.270 nan 0.000 0.430 128 I N 1.415 122.049 120.570 0.106 0.000 2.541 128 I HA 0.170 4.330 4.170 -0.016 0.000 0.295 128 I C 1.402 177.332 176.117 -0.312 0.000 1.137 128 I CA -0.032 61.234 61.300 -0.056 0.000 1.256 128 I CB 0.101 38.091 38.000 -0.016 0.000 1.648 128 I HN 0.162 nan 8.210 nan 0.000 0.570 129 K N 1.278 121.327 120.400 -0.584 0.000 2.026 129 K HA -0.179 4.131 4.320 -0.016 0.000 0.208 129 K C 1.126 177.170 176.600 -0.926 0.000 1.048 129 K CA 1.951 57.453 56.287 -1.309 0.000 0.929 129 K CB 0.150 32.009 32.500 -1.068 0.000 0.713 129 K HN 0.449 nan 8.250 nan 0.000 0.439 130 D N 0.883 121.008 120.400 -0.458 0.000 2.117 130 D HA -0.157 4.474 4.640 -0.016 0.000 0.198 130 D C 1.898 178.117 176.300 -0.134 0.000 0.982 130 D CA 0.695 54.551 54.000 -0.240 0.000 0.828 130 D CB -0.130 40.599 40.800 -0.118 0.000 0.967 130 D HN 0.203 nan 8.370 nan 0.000 0.464 131 L N 0.443 121.604 121.223 -0.104 0.000 2.046 131 L HA -0.166 4.165 4.340 -0.016 0.000 0.208 131 L C 2.209 179.122 176.870 0.071 0.000 1.077 131 L CA 1.308 56.162 54.840 0.024 0.000 0.747 131 L CB -0.188 41.904 42.059 0.055 0.000 0.896 131 L HN -0.031 nan 8.230 nan 0.000 0.432 132 A N -0.905 121.865 122.820 -0.084 0.000 1.908 132 A HA -0.287 4.023 4.320 -0.016 0.000 0.218 132 A C 1.923 179.593 177.584 0.143 0.000 1.181 132 A CA 1.946 53.971 52.037 -0.019 0.000 0.627 132 A CB -1.022 17.803 19.000 -0.292 0.000 0.818 132 A HN 0.660 nan 8.150 nan 0.000 0.445 133 H N -1.242 117.794 119.070 -0.057 0.000 2.363 133 H HA -0.066 4.481 4.556 -0.016 0.000 0.301 133 H C 2.401 177.764 175.328 0.059 0.000 1.074 133 H CA 1.084 57.135 56.048 0.006 0.000 1.354 133 H CB 0.030 29.758 29.762 -0.057 0.000 1.397 133 H HN 0.597 nan 8.280 nan 0.000 0.516 134 Q N 0.181 120.087 119.800 0.176 0.000 2.135 134 Q HA -0.191 4.140 4.340 -0.016 0.000 0.204 134 Q C 1.948 178.023 176.000 0.125 0.000 0.981 134 Q CA 1.613 57.487 55.803 0.118 0.000 0.856 134 Q CB -0.150 28.644 28.738 0.093 0.000 0.902 134 Q HN 0.420 nan 8.270 nan 0.000 0.425 135 F N 1.323 121.312 119.950 0.066 0.000 2.075 135 F HA -0.229 4.288 4.527 -0.015 0.000 0.297 135 F C 2.474 178.299 175.800 0.041 0.000 1.113 135 F CA 1.864 59.901 58.000 0.062 0.000 1.218 135 F CB -0.420 38.694 39.000 0.188 0.000 0.984 135 F HN 0.076 nan 8.300 nan 0.000 0.472 136 T N -2.000 112.646 114.554 0.154 0.000 3.113 136 T HA -0.089 4.251 4.350 -0.016 0.000 0.263 136 T C 1.533 176.191 174.700 -0.071 0.000 1.143 136 T CA 0.994 63.093 62.100 -0.002 0.000 1.090 136 T CB -0.413 68.549 68.868 0.156 0.000 0.922 136 T HN 0.510 nan 8.240 nan 0.000 0.521 137 Q N 0.158 119.936 119.800 -0.037 0.000 2.245 137 Q HA 0.069 4.399 4.340 -0.016 0.000 0.201 137 Q C 2.157 178.088 176.000 -0.115 0.000 0.955 137 Q CA 0.853 56.628 55.803 -0.047 0.000 0.870 137 Q CB 0.043 28.779 28.738 -0.004 0.000 0.945 137 Q HN 0.488 nan 8.270 nan 0.000 0.461 138 V N -0.214 119.582 119.914 -0.195 0.000 2.490 138 V HA -0.087 4.024 4.120 -0.016 0.000 0.238 138 V C 0.969 176.873 176.094 -0.316 0.000 1.056 138 V CA 0.656 62.810 62.300 -0.243 0.000 1.075 138 V CB 0.052 31.709 31.823 -0.276 0.000 0.746 138 V HN 0.149 nan 8.190 nan 0.000 0.479 139 Q N 1.143 120.632 119.800 -0.517 0.000 3.026 139 Q HA 0.119 4.450 4.340 -0.016 0.000 0.258 139 Q C 1.123 176.916 176.000 -0.346 0.000 1.388 139 Q CA 0.086 55.590 55.803 -0.499 0.000 1.000 139 Q CB -0.053 28.158 28.738 -0.879 0.000 1.634 139 Q HN 0.196 nan 8.270 nan 0.000 0.571 140 R N 1.160 121.511 120.500 -0.249 0.000 2.397 140 R HA -0.121 4.210 4.340 -0.016 0.000 0.213 140 R C 0.395 176.516 176.300 -0.299 0.000 1.102 140 R CA 0.554 56.519 56.100 -0.225 0.000 1.040 140 R CB 0.127 30.347 30.300 -0.133 0.000 0.844 140 R HN 0.580 nan 8.270 nan 0.000 0.478 141 D N 0.037 120.281 120.400 -0.260 0.000 2.194 141 D HA 0.042 4.672 4.640 -0.016 0.000 0.204 141 D C 0.538 176.624 176.300 -0.357 0.000 0.964 141 D CA 0.755 54.640 54.000 -0.193 0.000 0.846 141 D CB 0.352 41.117 40.800 -0.059 0.000 0.962 141 D HN 0.110 nan 8.370 nan 0.000 0.490 142 M N -0.643 118.731 119.600 -0.378 0.000 2.654 142 M HA 0.398 4.869 4.480 -0.016 0.000 0.310 142 M C -0.971 175.051 176.300 -0.463 0.000 1.211 142 M CA -0.613 54.559 55.300 -0.212 0.000 0.947 142 M CB 1.988 34.700 32.600 0.186 0.000 1.647 142 M HN -0.303 nan 8.290 nan 0.000 0.481 143 F N -0.562 119.565 119.950 0.295 0.000 2.561 143 F HA 0.456 4.974 4.527 -0.016 0.000 0.313 143 F C 0.402 176.472 175.800 0.450 0.000 1.126 143 F CA -0.928 57.274 58.000 0.336 0.000 0.918 143 F CB 1.845 41.045 39.000 0.333 0.000 1.199 143 F HN 0.528 nan 8.300 nan 0.000 0.444 144 T N -0.581 114.313 114.554 0.566 0.000 2.897 144 T HA 0.322 4.663 4.350 -0.016 0.000 0.278 144 T C 0.837 175.679 174.700 0.236 0.000 0.981 144 T CA -0.697 61.731 62.100 0.547 0.000 0.973 144 T CB 1.219 70.461 68.868 0.625 0.000 1.092 144 T HN 0.579 nan 8.240 nan 0.000 0.543 145 L N 0.545 121.697 121.223 -0.118 0.000 2.127 145 L HA 0.027 4.358 4.340 -0.016 0.000 0.211 145 L C 2.179 179.036 176.870 -0.022 0.000 1.089 145 L CA 1.869 56.350 54.840 -0.597 0.000 0.757 145 L CB -1.096 40.735 42.059 -0.379 0.000 0.899 145 L HN 0.784 nan 8.230 nan 0.000 0.434 146 E N -0.576 119.783 120.200 0.264 0.000 2.482 146 E HA -0.092 4.248 4.350 -0.016 0.000 0.196 146 E C 1.314 178.061 176.600 0.245 0.000 1.047 146 E CA 0.629 57.205 56.400 0.292 0.000 0.869 146 E CB -0.163 29.729 29.700 0.321 0.000 0.836 146 E HN 0.520 nan 8.360 nan 0.000 0.520 147 D N 0.105 120.657 120.400 0.254 0.000 2.349 147 D HA -0.030 4.601 4.640 -0.016 0.000 0.215 147 D C 0.605 177.091 176.300 0.311 0.000 1.016 147 D CA 0.517 54.723 54.000 0.343 0.000 0.870 147 D CB 0.093 41.148 40.800 0.424 0.000 0.917 147 D HN 0.220 nan 8.370 nan 0.000 0.524 148 T N -1.179 113.459 114.554 0.141 0.000 2.899 148 T HA 0.170 4.510 4.350 -0.016 0.000 0.284 148 T C 1.371 175.889 174.700 -0.303 0.000 1.004 148 T CA -0.797 61.290 62.100 -0.022 0.000 1.043 148 T CB 1.905 70.731 68.868 -0.069 0.000 1.013 148 T HN -0.180 nan 8.240 nan 0.000 0.518 149 L N 1.835 122.659 121.223 -0.663 0.000 1.990 149 L HA -0.029 4.302 4.340 -0.016 0.000 0.213 149 L C 2.299 178.941 176.870 -0.380 0.000 1.072 149 L CA 1.710 55.925 54.840 -1.041 0.000 0.755 149 L CB -1.153 40.491 42.059 -0.692 0.000 0.889 149 L HN 0.838 nan 8.230 nan 0.000 0.432 150 L N -0.848 120.259 121.223 -0.194 0.000 2.056 150 L HA -0.097 4.233 4.340 -0.016 0.000 0.207 150 L C 2.535 179.452 176.870 0.079 0.000 1.078 150 L CA 1.185 55.995 54.840 -0.051 0.000 0.749 150 L CB -1.382 40.625 42.059 -0.087 0.000 0.901 150 L HN 0.490 nan 8.230 nan 0.000 0.433 151 G N -1.120 107.726 108.800 0.076 0.000 2.402 151 G HA2 -0.333 3.617 3.960 -0.016 0.000 0.216 151 G HA3 -0.333 3.617 3.960 -0.016 0.000 0.216 151 G C 1.503 176.614 174.900 0.352 0.000 1.162 151 G CA 0.563 45.837 45.100 0.290 0.000 0.777 151 G HN 0.327 nan 8.290 nan 0.000 0.539 152 Y N 1.109 121.456 120.300 0.077 0.000 2.181 152 Y HA -0.040 4.500 4.550 -0.016 0.000 0.288 152 Y C 2.601 178.560 175.900 0.098 0.000 1.146 152 Y CA 1.289 59.445 58.100 0.092 0.000 1.164 152 Y CB -0.135 38.345 38.460 0.033 0.000 0.982 152 Y HN 0.096 nan 8.280 nan 0.000 0.515 153 L N -0.634 120.715 121.223 0.209 0.000 2.046 153 L HA -0.231 4.099 4.340 -0.016 0.000 0.208 153 L C 2.562 179.483 176.870 0.086 0.000 1.077 153 L CA 1.453 56.369 54.840 0.128 0.000 0.747 153 L CB -0.827 41.304 42.059 0.119 0.000 0.896 153 L HN 0.343 nan 8.230 nan 0.000 0.432 154 A N -1.605 121.284 122.820 0.115 0.000 2.147 154 A HA -0.048 4.262 4.320 -0.016 0.000 0.211 154 A C 0.657 178.563 177.584 0.536 0.000 1.160 154 A CA -0.152 51.975 52.037 0.151 0.000 0.781 154 A CB -0.267 18.500 19.000 -0.388 0.000 0.842 154 A HN 0.281 nan 8.150 nan 0.000 0.475 155 D N 1.245 121.950 120.400 0.509 0.000 2.531 155 D HA 0.093 4.724 4.640 -0.016 0.000 0.239 155 D C -0.082 176.417 176.300 0.333 0.000 1.144 155 D CA 1.011 55.310 54.000 0.497 0.000 0.869 155 D CB 0.099 41.077 40.800 0.296 0.000 1.160 155 D HN 0.259 nan 8.370 nan 0.000 0.484 156 D N 1.265 121.854 120.400 0.314 0.000 3.079 156 D HA -0.202 4.428 4.640 -0.016 0.000 0.214 156 D C -0.146 176.303 176.300 0.249 0.000 1.145 156 D CA 0.665 54.792 54.000 0.212 0.000 0.958 156 D CB -1.206 39.673 40.800 0.133 0.000 1.117 156 D HN 0.393 nan 8.370 nan 0.000 0.416 157 L N -0.172 121.284 121.223 0.388 0.000 2.352 157 L HA 0.565 4.895 4.340 -0.016 0.000 0.269 157 L C 0.788 177.903 176.870 0.407 0.000 1.034 157 L CA -0.367 54.733 54.840 0.432 0.000 0.806 157 L CB 1.885 44.302 42.059 0.597 0.000 1.244 157 L HN -0.235 nan 8.230 nan 0.000 0.447 158 T N 0.055 114.752 114.554 0.238 0.000 2.893 158 T HA 0.647 4.988 4.350 -0.016 0.000 0.291 158 T C -1.420 173.175 174.700 -0.175 0.000 1.028 158 T CA -0.443 61.622 62.100 -0.058 0.000 0.995 158 T CB 1.426 70.242 68.868 -0.087 0.000 1.051 158 T HN 0.635 nan 8.240 nan 0.000 0.470 159 W N 0.854 121.805 121.300 -0.581 0.000 3.248 159 W HA 0.678 5.330 4.660 -0.013 0.000 0.311 159 W C -1.312 174.784 176.519 -0.705 0.000 1.258 159 W CA -1.268 55.517 57.345 -0.933 0.000 1.191 159 W CB 0.177 28.614 29.460 -1.705 0.000 1.389 159 W HN 0.994 nan 8.180 nan 0.000 0.561 160 c N 1.011 119.366 118.600 -0.408 0.000 3.312 160 c HA 1.001 5.562 4.570 -0.016 0.000 0.332 160 c C 0.339 174.525 174.090 0.161 0.000 1.340 160 c CA 0.024 56.228 56.329 -0.208 0.000 1.265 160 c CB 1.404 43.763 42.510 -0.253 0.000 1.563 160 c HN 1.514 nan 8.230 nan 0.000 0.471 161 G N 0.063 109.072 108.800 0.349 0.000 2.971 161 G HA2 0.784 4.734 3.960 -0.016 0.000 0.235 161 G HA3 0.784 4.734 3.960 -0.016 0.000 0.235 161 G C -1.289 173.712 174.900 0.169 0.000 1.351 161 G CA -0.537 44.730 45.100 0.278 0.000 1.039 161 G HN 0.949 nan 8.290 nan 0.000 0.563 162 E N -1.175 119.103 120.200 0.130 0.000 2.288 162 E HA 0.352 4.693 4.350 -0.016 0.000 0.268 162 E C -1.550 175.130 176.600 0.132 0.000 0.885 162 E CA -0.738 55.741 56.400 0.132 0.000 0.767 162 E CB 2.804 32.561 29.700 0.094 0.000 1.220 162 E HN 0.277 nan 8.360 nan 0.000 0.427 163 F N 2.883 122.843 119.950 0.017 0.000 2.543 163 F HA 0.044 4.565 4.527 -0.009 0.000 0.375 163 F C 0.886 176.710 175.800 0.040 0.000 1.075 163 F CA 0.339 58.367 58.000 0.047 0.000 1.225 163 F CB 0.190 39.245 39.000 0.093 0.000 1.099 163 F HN 0.576 nan 8.300 nan 0.000 0.561 164 D N 2.977 122.920 120.400 -0.761 0.000 3.012 164 D HA -0.243 4.388 4.640 -0.016 0.000 0.222 164 D C -0.293 175.850 176.300 -0.263 0.000 1.167 164 D CA 1.527 55.144 54.000 -0.638 0.000 0.854 164 D CB -1.126 39.153 40.800 -0.868 0.000 1.107 164 D HN 0.674 nan 8.370 nan 0.000 0.421 165 T N -2.011 112.451 114.554 -0.155 0.000 2.916 165 T HA 0.531 4.872 4.350 -0.016 0.000 0.292 165 T C 1.036 175.694 174.700 -0.069 0.000 1.064 165 T CA 0.175 62.225 62.100 -0.083 0.000 1.011 165 T CB 1.471 70.320 68.868 -0.032 0.000 1.152 165 T HN -0.051 nan 8.240 nan 0.000 0.510 166 S N 1.208 116.877 115.700 -0.051 0.000 2.631 166 S HA 0.243 4.704 4.470 -0.016 0.000 0.217 166 S C 0.483 175.073 174.600 -0.017 0.000 0.958 166 S CA -0.298 57.870 58.200 -0.053 0.000 0.920 166 S CB -0.131 63.039 63.200 -0.050 0.000 0.776 166 S HN 0.449 nan 8.310 nan 0.000 0.517 167 K N 1.566 121.975 120.400 0.015 0.000 2.270 167 K HA 0.370 4.681 4.320 -0.016 0.000 0.276 167 K C -0.060 176.578 176.600 0.063 0.000 1.023 167 K CA -0.308 56.015 56.287 0.060 0.000 0.955 167 K CB 0.953 33.496 32.500 0.072 0.000 0.975 167 K HN 0.304 nan 8.250 nan 0.000 0.471 168 I N 2.271 122.884 120.570 0.071 0.000 2.474 168 I HA -0.034 4.127 4.170 -0.016 0.000 0.287 168 I C 0.806 176.832 176.117 -0.152 0.000 1.048 168 I CA -0.385 60.893 61.300 -0.036 0.000 1.383 168 I CB 0.554 38.452 38.000 -0.170 0.000 1.412 168 I HN 0.403 nan 8.210 nan 0.000 0.531 169 N N 5.839 124.465 118.700 -0.124 0.000 2.469 169 N HA 0.098 4.829 4.740 -0.016 0.000 0.239 169 N C -0.036 175.397 175.510 -0.127 0.000 1.053 169 N CA 0.097 53.123 53.050 -0.040 0.000 0.937 169 N CB 0.331 38.865 38.487 0.080 0.000 1.163 169 N HN 0.385 nan 8.380 nan 0.000 0.509 170 Y N 1.268 121.621 120.300 0.089 0.000 2.490 170 Y HA 0.109 4.650 4.550 -0.015 0.000 0.281 170 Y C 1.899 177.837 175.900 0.062 0.000 1.174 170 Y CA 0.244 58.387 58.100 0.072 0.000 1.295 170 Y CB 0.578 39.082 38.460 0.073 0.000 1.062 170 Y HN 0.540 nan 8.280 nan 0.000 0.522 171 Q N -0.380 119.528 119.800 0.179 0.000 2.304 171 Q HA 0.104 4.435 4.340 -0.016 0.000 0.204 171 Q C 0.404 176.473 176.000 0.116 0.000 0.936 171 Q CA 0.855 56.737 55.803 0.131 0.000 0.878 171 Q CB 0.620 29.416 28.738 0.097 0.000 0.983 171 Q HN 0.330 nan 8.270 nan 0.000 0.516 172 S N -1.435 114.349 115.700 0.140 0.000 2.567 172 S HA 0.584 5.045 4.470 -0.016 0.000 0.270 172 S C -1.087 173.657 174.600 0.240 0.000 1.152 172 S CA -1.018 57.287 58.200 0.175 0.000 0.835 172 S CB 1.708 65.026 63.200 0.196 0.000 1.115 172 S HN 0.181 nan 8.310 nan 0.000 0.459 173 c N 1.477 120.156 118.600 0.132 0.000 2.994 173 c HA 0.768 5.329 4.570 -0.016 0.000 0.304 173 c C -2.751 171.217 174.090 -0.204 0.000 1.273 173 c CA -1.343 54.911 56.329 -0.125 0.000 1.537 173 c CB 1.729 44.107 42.510 -0.220 0.000 2.001 173 c HN 0.773 nan 8.230 nan 0.000 0.471 174 P HA 0.100 nan 4.420 nan 0.000 0.265 174 P C -0.974 176.233 177.300 -0.155 0.000 1.193 174 P CA 0.512 63.339 63.100 -0.455 0.000 0.765 174 P CB 0.298 31.560 31.700 -0.731 0.000 0.823 175 D N 1.988 122.380 120.400 -0.013 0.000 2.308 175 D HA 0.052 4.683 4.640 -0.016 0.000 0.251 175 D C 0.803 177.147 176.300 0.073 0.000 1.127 175 D CA -0.344 53.685 54.000 0.049 0.000 0.876 175 D CB 0.376 41.225 40.800 0.081 0.000 1.176 175 D HN 0.365 nan 8.370 nan 0.000 0.446 176 W N 4.810 126.070 121.300 -0.067 0.000 2.325 176 W HA -0.185 4.473 4.660 -0.005 0.000 0.299 176 W C 1.898 178.397 176.519 -0.033 0.000 1.215 176 W CA 1.197 58.508 57.345 -0.057 0.000 1.244 176 W CB 0.126 29.557 29.460 -0.049 0.000 1.140 176 W HN 0.474 nan 8.180 nan 0.000 0.523 177 R N 0.005 120.579 120.500 0.124 0.000 2.087 177 R HA 0.003 4.334 4.340 -0.016 0.000 0.216 177 R C 2.143 178.385 176.300 -0.096 0.000 1.114 177 R CA 1.212 57.268 56.100 -0.074 0.000 1.002 177 R CB -0.206 30.211 30.300 0.195 0.000 0.903 177 R HN 0.050 nan 8.270 nan 0.000 0.445 178 K N -0.224 120.175 120.400 -0.002 0.000 2.167 178 K HA -0.014 4.297 4.320 -0.016 0.000 0.203 178 K C 0.920 177.531 176.600 0.017 0.000 1.052 178 K CA 1.212 57.507 56.287 0.013 0.000 0.956 178 K CB 0.258 32.790 32.500 0.053 0.000 0.735 178 K HN 0.195 nan 8.250 nan 0.000 0.451 179 D N -0.718 119.690 120.400 0.013 0.000 2.999 179 D HA 0.089 4.720 4.640 -0.016 0.000 0.273 179 D C 0.495 176.772 176.300 -0.038 0.000 1.485 179 D CA 0.604 54.641 54.000 0.061 0.000 1.101 179 D CB 0.272 41.159 40.800 0.146 0.000 1.109 179 D HN 0.269 nan 8.370 nan 0.000 0.368 180 c N -0.151 118.371 118.600 -0.131 0.000 3.181 180 c HA 0.566 5.127 4.570 -0.016 0.000 0.362 180 c C 1.326 175.272 174.090 -0.240 0.000 1.125 180 c CA -0.436 55.784 56.329 -0.182 0.000 1.265 180 c CB 1.087 43.525 42.510 -0.120 0.000 1.632 180 c HN 0.319 nan 8.230 nan 0.000 0.525 181 S N 0.580 116.091 115.700 -0.315 0.000 2.470 181 S HA -0.015 4.445 4.470 -0.016 0.000 0.225 181 S C 0.507 175.120 174.600 0.020 0.000 1.006 181 S CA 0.666 58.697 58.200 -0.282 0.000 0.934 181 S CB -0.479 62.455 63.200 -0.443 0.000 0.778 181 S HN 0.813 nan 8.310 nan 0.000 0.517 182 N N 4.149 122.836 118.700 -0.022 0.000 3.259 182 N HA 0.175 4.906 4.740 -0.016 0.000 0.308 182 N C -0.545 174.979 175.510 0.023 0.000 1.334 182 N CA -0.044 53.027 53.050 0.034 0.000 1.202 182 N CB -0.305 38.197 38.487 0.024 0.000 1.485 182 N HN 0.740 nan 8.380 nan 0.000 0.549 183 N N -1.075 117.630 118.700 0.009 0.000 2.477 183 N HA 0.358 5.089 4.740 -0.016 0.000 0.284 183 N C -2.307 173.191 175.510 -0.019 0.000 1.182 183 N CA -1.465 51.542 53.050 -0.073 0.000 0.949 183 N CB 1.923 40.295 38.487 -0.190 0.000 1.204 183 N HN -0.242 nan 8.380 nan 0.000 0.526 184 P HA -0.136 nan 4.420 nan 0.000 0.216 184 P C 1.585 178.808 177.300 -0.128 0.000 1.153 184 P CA 0.934 64.048 63.100 0.024 0.000 0.858 184 P CB 0.276 31.836 31.700 -0.234 0.000 0.789 185 V N -0.766 118.805 119.914 -0.571 0.000 2.323 185 V HA -0.172 3.939 4.120 -0.016 0.000 0.244 185 V C 2.352 178.449 176.094 0.005 0.000 1.041 185 V CA 2.198 64.118 62.300 -0.635 0.000 1.025 185 V CB -1.320 30.069 31.823 -0.723 0.000 0.656 185 V HN 0.129 nan 8.190 nan 0.000 0.451 186 S N 0.014 115.745 115.700 0.050 0.000 2.368 186 S HA -0.163 4.298 4.470 -0.016 0.000 0.225 186 S C 1.996 176.706 174.600 0.183 0.000 1.030 186 S CA 1.523 59.822 58.200 0.167 0.000 0.999 186 S CB -0.194 63.152 63.200 0.244 0.000 0.844 186 S HN 0.372 nan 8.310 nan 0.000 0.459 187 V N 1.296 121.317 119.914 0.178 0.000 2.427 187 V HA -0.124 3.987 4.120 -0.016 0.000 0.248 187 V C 1.832 177.959 176.094 0.054 0.000 1.051 187 V CA 1.628 64.039 62.300 0.185 0.000 1.048 187 V CB -0.750 31.249 31.823 0.293 0.000 0.666 187 V HN 0.511 nan 8.190 nan 0.000 0.456 188 F N 0.087 119.894 119.950 -0.239 0.000 2.069 188 F HA -0.232 4.285 4.527 -0.017 0.000 0.298 188 F C 2.027 177.561 175.800 -0.442 0.000 1.113 188 F CA 1.912 59.477 58.000 -0.726 0.000 1.214 188 F CB -0.399 38.199 39.000 -0.670 0.000 0.978 188 F HN 0.161 nan 8.300 nan 0.000 0.474 189 W N 0.823 122.119 121.300 -0.007 0.000 2.388 189 W HA -0.064 4.586 4.660 -0.017 0.000 0.294 189 W C 2.623 179.040 176.519 -0.169 0.000 1.212 189 W CA 1.164 58.450 57.345 -0.097 0.000 1.271 189 W CB -0.414 29.076 29.460 0.050 0.000 1.126 189 W HN -0.068 nan 8.180 nan 0.000 0.535 190 K N -0.091 120.363 120.400 0.090 0.000 2.097 190 K HA -0.157 4.154 4.320 -0.016 0.000 0.206 190 K C 1.771 178.348 176.600 -0.037 0.000 1.049 190 K CA 1.907 58.215 56.287 0.035 0.000 0.933 190 K CB -0.252 32.283 32.500 0.058 0.000 0.717 190 K HN 0.005 nan 8.250 nan 0.000 0.442 191 T N 0.705 115.180 114.554 -0.132 0.000 2.770 191 T HA -0.110 4.231 4.350 -0.016 0.000 0.263 191 T C 1.865 176.436 174.700 -0.214 0.000 1.039 191 T CA 1.531 63.534 62.100 -0.161 0.000 1.142 191 T CB -0.220 68.532 68.868 -0.194 0.000 0.868 191 T HN 0.271 nan 8.240 nan 0.000 0.435 192 V N 0.376 120.045 119.914 -0.408 0.000 2.453 192 V HA -0.070 4.041 4.120 -0.016 0.000 0.247 192 V C 2.335 178.375 176.094 -0.090 0.000 1.048 192 V CA 1.749 63.833 62.300 -0.361 0.000 1.049 192 V CB -1.119 30.278 31.823 -0.709 0.000 0.672 192 V HN 0.317 nan 8.190 nan 0.000 0.457 193 S N 0.212 115.903 115.700 -0.015 0.000 2.383 193 S HA -0.105 4.355 4.470 -0.016 0.000 0.227 193 S C 2.064 176.730 174.600 0.110 0.000 1.026 193 S CA 1.744 60.007 58.200 0.105 0.000 0.981 193 S CB -0.483 62.772 63.200 0.093 0.000 0.818 193 S HN 0.700 nan 8.310 nan 0.000 0.472 194 R N 1.297 121.822 120.500 0.042 0.000 2.073 194 R HA -0.020 4.310 4.340 -0.016 0.000 0.234 194 R C 2.402 178.727 176.300 0.042 0.000 1.134 194 R CA 1.243 57.363 56.100 0.034 0.000 0.952 194 R CB -0.108 30.198 30.300 0.010 0.000 0.850 194 R HN 0.284 nan 8.270 nan 0.000 0.433 195 R N -0.731 119.789 120.500 0.035 0.000 2.096 195 R HA -0.151 4.180 4.340 -0.016 0.000 0.235 195 R C 2.191 178.556 176.300 0.108 0.000 1.127 195 R CA 1.542 57.667 56.100 0.043 0.000 0.968 195 R CB -0.432 29.874 30.300 0.011 0.000 0.861 195 R HN 0.218 nan 8.270 nan 0.000 0.440 196 F N 1.398 121.335 119.950 -0.022 0.000 2.102 196 F HA -0.122 4.395 4.527 -0.016 0.000 0.298 196 F C 2.293 178.104 175.800 0.018 0.000 1.105 196 F CA 1.254 59.258 58.000 0.007 0.000 1.239 196 F CB -0.466 38.556 39.000 0.035 0.000 0.991 196 F HN -0.022 nan 8.300 nan 0.000 0.474 197 A N -0.107 122.737 122.820 0.040 0.000 1.902 197 A HA -0.196 4.115 4.320 -0.016 0.000 0.217 197 A C 2.105 179.643 177.584 -0.078 0.000 1.181 197 A CA 1.760 53.764 52.037 -0.054 0.000 0.623 197 A CB -0.878 18.127 19.000 0.009 0.000 0.818 197 A HN 0.527 nan 8.150 nan 0.000 0.443 198 E N -0.400 119.777 120.200 -0.038 0.000 2.204 198 E HA -0.103 4.237 4.350 -0.016 0.000 0.195 198 E C 2.062 178.627 176.600 -0.057 0.000 0.990 198 E CA 0.858 57.236 56.400 -0.037 0.000 0.821 198 E CB -0.204 29.487 29.700 -0.015 0.000 0.750 198 E HN 0.650 nan 8.360 nan 0.000 0.477 199 A N 1.246 124.014 122.820 -0.087 0.000 2.021 199 A HA 0.281 4.591 4.320 -0.016 0.000 0.216 199 A C 1.349 178.856 177.584 -0.129 0.000 1.163 199 A CA 0.444 52.424 52.037 -0.096 0.000 0.676 199 A CB -0.013 18.933 19.000 -0.090 0.000 0.818 199 A HN 0.222 nan 8.150 nan 0.000 0.453 200 A N -0.488 122.221 122.820 -0.184 0.000 2.466 200 A HA 0.417 4.728 4.320 -0.016 0.000 0.238 200 A C 0.528 178.052 177.584 -0.099 0.000 1.074 200 A CA 0.454 52.386 52.037 -0.175 0.000 0.774 200 A CB -0.646 18.231 19.000 -0.204 0.000 1.015 200 A HN 1.565 nan 8.150 nan 0.000 0.498 201 c N 0.076 118.630 118.600 -0.076 0.000 3.323 201 c HA 0.832 5.393 4.570 -0.016 0.000 0.324 201 c C 0.167 174.233 174.090 -0.040 0.000 1.428 201 c CA 0.128 56.428 56.329 -0.049 0.000 1.368 201 c CB 0.410 42.900 42.510 -0.033 0.000 1.731 201 c HN 1.116 nan 8.230 nan 0.000 0.455 202 D N 0.099 120.480 120.400 -0.032 0.000 3.927 202 D HA -0.223 4.408 4.640 -0.016 0.000 0.142 202 D C -0.270 175.994 176.300 -0.060 0.000 0.830 202 D CA 2.163 56.146 54.000 -0.029 0.000 1.091 202 D CB -1.052 39.745 40.800 -0.005 0.000 0.495 202 D HN 0.909 nan 8.370 nan 0.000 0.489 203 V N 0.926 120.794 119.914 -0.075 0.000 2.350 203 V HA 0.491 4.601 4.120 -0.016 0.000 0.276 203 V C 0.054 176.005 176.094 -0.239 0.000 1.028 203 V CA -0.653 61.540 62.300 -0.179 0.000 0.860 203 V CB 1.459 33.163 31.823 -0.199 0.000 0.990 203 V HN 0.306 nan 8.190 nan 0.000 0.453 204 V N 4.973 124.729 119.914 -0.263 0.000 2.427 204 V HA 0.425 4.536 4.120 -0.016 0.000 0.286 204 V C -0.344 175.507 176.094 -0.405 0.000 1.034 204 V CA -0.654 61.511 62.300 -0.224 0.000 0.893 204 V CB 1.341 33.094 31.823 -0.117 0.000 0.982 204 V HN 0.895 nan 8.190 nan 0.000 0.452 205 H N 1.970 120.887 119.070 -0.255 0.000 2.472 205 H HA 0.716 5.262 4.556 -0.016 0.000 0.338 205 H C -0.513 174.541 175.328 -0.456 0.000 1.133 205 H CA -0.442 55.290 56.048 -0.526 0.000 1.216 205 H CB 2.000 31.215 29.762 -0.912 0.000 1.497 205 H HN 0.479 nan 8.280 nan 0.000 0.500 206 V N 4.469 124.142 119.914 -0.401 0.000 2.638 206 V HA 0.334 4.445 4.120 -0.016 0.000 0.306 206 V C -0.818 175.071 176.094 -0.341 0.000 1.052 206 V CA -0.809 61.268 62.300 -0.371 0.000 0.885 206 V CB 1.542 33.063 31.823 -0.503 0.000 0.999 206 V HN 0.799 nan 8.190 nan 0.000 0.424 207 M N 7.148 126.622 119.600 -0.210 0.000 2.113 207 M HA 0.588 5.059 4.480 -0.016 0.000 0.352 207 M C -1.573 174.695 176.300 -0.054 0.000 1.170 207 M CA -0.255 55.008 55.300 -0.062 0.000 1.053 207 M CB 0.809 33.424 32.600 0.026 0.000 1.601 207 M HN 0.615 nan 8.290 nan 0.000 0.459 208 L N 2.943 124.146 121.223 -0.034 0.000 2.354 208 L HA 0.481 4.812 4.340 -0.016 0.000 0.269 208 L C -0.671 176.194 176.870 -0.008 0.000 1.005 208 L CA -1.042 53.787 54.840 -0.018 0.000 0.819 208 L CB 1.941 44.002 42.059 0.003 0.000 1.311 208 L HN 0.534 nan 8.230 nan 0.000 0.423 209 D N 0.949 121.349 120.400 0.000 0.000 2.339 209 D HA 0.203 4.833 4.640 -0.016 0.000 0.241 209 D C 0.980 177.255 176.300 -0.041 0.000 1.183 209 D CA -0.073 53.916 54.000 -0.018 0.000 0.859 209 D CB 1.863 42.660 40.800 -0.005 0.000 1.067 209 D HN 0.630 nan 8.370 nan 0.000 0.484 210 G N 2.020 110.766 108.800 -0.090 0.000 2.650 210 G HA2 -0.149 3.801 3.960 -0.016 0.000 0.214 210 G HA3 -0.149 3.801 3.960 -0.016 0.000 0.214 210 G C 1.172 176.001 174.900 -0.118 0.000 1.136 210 G CA 0.646 45.654 45.100 -0.153 0.000 0.789 210 G HN 0.506 nan 8.290 nan 0.000 0.536 211 S N -0.213 115.445 115.700 -0.069 0.000 2.575 211 S HA 0.302 4.763 4.470 -0.016 0.000 0.215 211 S C 0.921 175.506 174.600 -0.024 0.000 0.966 211 S CA -0.544 57.633 58.200 -0.039 0.000 0.911 211 S CB 0.361 63.550 63.200 -0.019 0.000 0.780 211 S HN 0.087 nan 8.310 nan 0.000 0.514 212 R N 1.473 121.958 120.500 -0.024 0.000 2.531 212 R HA 0.431 4.761 4.340 -0.016 0.000 0.273 212 R C 0.981 177.273 176.300 -0.014 0.000 1.070 212 R CA -0.138 55.953 56.100 -0.015 0.000 1.112 212 R CB 0.514 30.807 30.300 -0.012 0.000 1.049 212 R HN 0.195 nan 8.270 nan 0.000 0.508 213 S N 1.376 117.070 115.700 -0.010 0.000 2.383 213 S HA -0.076 4.384 4.470 -0.016 0.000 0.227 213 S C 0.352 174.949 174.600 -0.004 0.000 1.026 213 S CA 1.384 59.580 58.200 -0.007 0.000 0.981 213 S CB 0.121 63.317 63.200 -0.006 0.000 0.818 213 S HN 0.333 nan 8.310 nan 0.000 0.472 214 K N 1.224 121.617 120.400 -0.011 0.000 2.357 214 K HA 0.376 4.686 4.320 -0.016 0.000 0.251 214 K C 0.368 176.970 176.600 0.003 0.000 1.069 214 K CA -0.156 56.124 56.287 -0.012 0.000 0.994 214 K CB 0.677 33.147 32.500 -0.051 0.000 1.411 214 K HN 0.166 nan 8.250 nan 0.000 0.450 215 I N 1.482 122.074 120.570 0.037 0.000 2.163 215 I HA -0.205 3.956 4.170 -0.016 0.000 0.243 215 I C 0.811 177.012 176.117 0.139 0.000 1.085 215 I CA 1.289 62.625 61.300 0.059 0.000 1.347 215 I CB 0.008 38.038 38.000 0.050 0.000 1.044 215 I HN 0.382 nan 8.210 nan 0.000 0.408 216 F N 1.823 121.788 119.950 0.025 0.000 2.427 216 F HA 0.402 4.920 4.527 -0.015 0.000 0.346 216 F C -0.572 175.252 175.800 0.040 0.000 1.120 216 F CA -1.258 56.778 58.000 0.060 0.000 1.033 216 F CB 0.829 39.874 39.000 0.075 0.000 1.126 216 F HN -0.167 nan 8.300 nan 0.000 0.462 217 D N 5.714 125.658 120.400 -0.759 0.000 2.440 217 D HA 0.162 4.792 4.640 -0.016 0.000 0.239 217 D C 0.757 176.455 176.300 -1.003 0.000 1.084 217 D CA -0.326 53.258 54.000 -0.692 0.000 0.843 217 D CB 1.370 41.981 40.800 -0.315 0.000 1.097 217 D HN 0.687 nan 8.370 nan 0.000 0.531 218 K N 2.498 122.344 120.400 -0.924 0.000 2.286 218 K HA -0.145 4.165 4.320 -0.016 0.000 0.203 218 K C -0.082 176.382 176.600 -0.227 0.000 1.045 218 K CA 1.061 57.060 56.287 -0.480 0.000 0.935 218 K CB 0.311 32.744 32.500 -0.112 0.000 0.737 218 K HN 0.441 nan 8.250 nan 0.000 0.460 219 D N 0.302 120.565 120.400 -0.228 0.000 2.349 219 D HA -0.016 4.615 4.640 -0.016 0.000 0.214 219 D C 0.639 176.836 176.300 -0.171 0.000 1.063 219 D CA 0.155 54.075 54.000 -0.133 0.000 0.847 219 D CB 0.364 41.111 40.800 -0.087 0.000 0.933 219 D HN 0.216 nan 8.370 nan 0.000 0.513 220 S N -0.962 114.615 115.700 -0.206 0.000 2.634 220 S HA 0.138 4.599 4.470 -0.016 0.000 0.261 220 S C 1.522 176.034 174.600 -0.148 0.000 1.271 220 S CA -0.371 57.717 58.200 -0.186 0.000 0.985 220 S CB 1.346 64.460 63.200 -0.143 0.000 0.968 220 S HN -0.087 nan 8.310 nan 0.000 0.568 221 T N 0.752 115.208 114.554 -0.162 0.000 2.720 221 T HA -0.099 4.242 4.350 -0.016 0.000 0.268 221 T C 1.249 175.915 174.700 -0.056 0.000 1.037 221 T CA 1.819 63.845 62.100 -0.124 0.000 1.144 221 T CB -0.652 68.114 68.868 -0.170 0.000 0.864 221 T HN 0.597 nan 8.240 nan 0.000 0.444 222 F N 1.962 121.811 119.950 -0.169 0.000 2.102 222 F HA 0.035 4.553 4.527 -0.015 0.000 0.298 222 F C 2.338 178.145 175.800 0.011 0.000 1.105 222 F CA 1.402 59.345 58.000 -0.096 0.000 1.239 222 F CB -0.839 38.101 39.000 -0.099 0.000 0.991 222 F HN 0.153 nan 8.300 nan 0.000 0.474 223 G N -1.308 107.394 108.800 -0.164 0.000 2.464 223 G HA2 -0.134 3.817 3.960 -0.016 0.000 0.217 223 G HA3 -0.134 3.817 3.960 -0.016 0.000 0.217 223 G C 1.521 176.386 174.900 -0.058 0.000 1.138 223 G CA 0.874 45.887 45.100 -0.145 0.000 0.793 223 G HN 0.518 nan 8.290 nan 0.000 0.539 224 S N -1.296 114.401 115.700 -0.005 0.000 2.505 224 S HA 0.273 4.734 4.470 -0.016 0.000 0.216 224 S C 1.618 176.314 174.600 0.159 0.000 1.018 224 S CA 0.603 58.886 58.200 0.138 0.000 0.911 224 S CB 0.708 63.922 63.200 0.023 0.000 0.818 224 S HN 0.053 nan 8.310 nan 0.000 0.497 225 V N 1.337 121.278 119.914 0.046 0.000 2.950 225 V HA 0.204 4.315 4.120 -0.016 0.000 0.231 225 V C 2.315 178.406 176.094 -0.005 0.000 1.205 225 V CA 0.676 62.995 62.300 0.032 0.000 1.239 225 V CB -0.312 31.517 31.823 0.010 0.000 1.050 225 V HN 0.297 nan 8.190 nan 0.000 0.498 226 E N 0.392 120.545 120.200 -0.078 0.000 2.028 226 E HA -0.172 4.169 4.350 -0.016 0.000 0.191 226 E C 2.205 178.684 176.600 -0.202 0.000 0.988 226 E CA 1.477 57.828 56.400 -0.083 0.000 0.799 226 E CB -0.241 29.477 29.700 0.032 0.000 0.755 226 E HN 0.316 nan 8.360 nan 0.000 0.447 227 V N 1.807 121.430 119.914 -0.485 0.000 2.490 227 V HA -0.213 3.897 4.120 -0.016 0.000 0.250 227 V C 1.758 177.612 176.094 -0.399 0.000 1.061 227 V CA 1.776 63.747 62.300 -0.548 0.000 1.064 227 V CB -0.463 30.858 31.823 -0.837 0.000 0.670 227 V HN 0.345 nan 8.190 nan 0.000 0.461 228 H N -0.307 118.672 119.070 -0.153 0.000 2.555 228 H HA 0.150 4.697 4.556 -0.015 0.000 0.269 228 H C 1.342 176.628 175.328 -0.070 0.000 0.988 228 H CA 0.805 56.797 56.048 -0.095 0.000 1.178 228 H CB 0.100 29.817 29.762 -0.075 0.000 1.373 228 H HN 0.514 nan 8.280 nan 0.000 0.588 229 N N 0.449 119.154 118.700 0.009 0.000 2.187 229 N HA 0.080 4.810 4.740 -0.016 0.000 0.212 229 N C -0.026 175.468 175.510 -0.028 0.000 1.152 229 N CA -0.021 53.028 53.050 -0.001 0.000 0.872 229 N CB 1.407 39.898 38.487 0.008 0.000 1.025 229 N HN 0.181 nan 8.380 nan 0.000 0.514 230 L N 2.189 123.381 121.223 -0.052 0.000 2.462 230 L HA 0.082 4.413 4.340 -0.016 0.000 0.272 230 L C 0.441 177.286 176.870 -0.043 0.000 1.166 230 L CA 0.070 54.877 54.840 -0.055 0.000 0.880 230 L CB 0.458 42.477 42.059 -0.067 0.000 1.142 230 L HN -0.163 nan 8.230 nan 0.000 0.473 231 Q N 5.169 124.946 119.800 -0.039 0.000 2.314 231 Q HA 0.190 4.521 4.340 -0.016 0.000 0.257 231 Q C -1.667 174.315 176.000 -0.029 0.000 0.975 231 Q CA -1.905 53.880 55.803 -0.030 0.000 0.933 231 Q CB 1.340 30.062 28.738 -0.028 0.000 1.195 231 Q HN 0.341 nan 8.270 nan 0.000 0.426 232 P HA -0.175 nan 4.420 nan 0.000 0.219 232 P C 0.330 177.619 177.300 -0.019 0.000 1.146 232 P CA 1.231 64.318 63.100 -0.021 0.000 0.808 232 P CB 0.498 32.188 31.700 -0.017 0.000 0.779 233 E N -0.707 119.483 120.200 -0.018 0.000 2.274 233 E HA -0.080 4.261 4.350 -0.016 0.000 0.194 233 E C 1.582 178.172 176.600 -0.017 0.000 0.996 233 E CA 1.028 57.419 56.400 -0.015 0.000 0.840 233 E CB -0.318 29.374 29.700 -0.013 0.000 0.772 233 E HN 0.330 nan 8.360 nan 0.000 0.491 234 K N -0.460 119.926 120.400 -0.022 0.000 2.367 234 K HA 0.214 4.524 4.320 -0.016 0.000 0.198 234 K C -0.144 176.438 176.600 -0.030 0.000 1.132 234 K CA 0.093 56.364 56.287 -0.025 0.000 0.941 234 K CB 1.121 33.602 32.500 -0.032 0.000 1.052 234 K HN -0.145 nan 8.250 nan 0.000 0.507 235 V N 3.199 123.092 119.914 -0.035 0.000 2.383 235 V HA 0.104 4.215 4.120 -0.016 0.000 0.275 235 V C 0.650 176.722 176.094 -0.037 0.000 1.036 235 V CA -0.178 62.096 62.300 -0.043 0.000 0.889 235 V CB 1.265 33.057 31.823 -0.051 0.000 0.985 235 V HN 0.253 nan 8.190 nan 0.000 0.459 236 Q N 2.340 122.117 119.800 -0.039 0.000 2.204 236 Q HA 0.136 4.466 4.340 -0.016 0.000 0.198 236 Q C 0.047 176.025 176.000 -0.037 0.000 0.946 236 Q CA 0.755 56.539 55.803 -0.031 0.000 0.859 236 Q CB 0.495 29.217 28.738 -0.026 0.000 0.946 236 Q HN 0.776 nan 8.270 nan 0.000 0.474 237 T N 0.638 115.155 114.554 -0.062 0.000 2.993 237 T HA 0.433 4.774 4.350 -0.016 0.000 0.312 237 T C -1.659 172.968 174.700 -0.122 0.000 1.115 237 T CA -0.657 61.395 62.100 -0.081 0.000 1.027 237 T CB 2.043 70.850 68.868 -0.102 0.000 1.116 237 T HN -0.024 nan 8.240 nan 0.000 0.464 238 L N 2.715 123.883 121.223 -0.092 0.000 2.287 238 L HA 0.620 4.950 4.340 -0.016 0.000 0.287 238 L C -0.115 176.588 176.870 -0.277 0.000 1.022 238 L CA -0.279 54.488 54.840 -0.122 0.000 0.814 238 L CB 1.046 43.132 42.059 0.045 0.000 1.217 238 L HN 0.740 nan 8.230 nan 0.000 0.420 239 E N 4.466 124.438 120.200 -0.380 0.000 2.129 239 E HA 0.664 5.005 4.350 -0.016 0.000 0.268 239 E C -1.127 175.248 176.600 -0.376 0.000 0.900 239 E CA -0.778 55.377 56.400 -0.409 0.000 0.755 239 E CB 1.327 30.863 29.700 -0.274 0.000 1.117 239 E HN 0.808 nan 8.360 nan 0.000 0.410 240 A N 4.730 127.334 122.820 -0.359 0.000 2.331 240 A HA 0.390 4.700 4.320 -0.016 0.000 0.283 240 A C -1.259 176.349 177.584 0.040 0.000 1.142 240 A CA -0.539 51.399 52.037 -0.165 0.000 0.812 240 A CB 0.379 19.379 19.000 0.000 0.000 1.074 240 A HN 0.623 nan 8.150 nan 0.000 0.497 241 W N 2.755 123.972 121.300 -0.139 0.000 2.296 241 W HA 0.464 5.115 4.660 -0.015 0.000 0.316 241 W C -0.879 175.528 176.519 -0.187 0.000 1.022 241 W CA -1.143 56.084 57.345 -0.196 0.000 1.324 241 W CB 1.031 30.327 29.460 -0.273 0.000 1.227 241 W HN 0.334 nan 8.180 nan 0.000 0.409 242 V N 6.518 126.447 119.914 0.026 0.000 2.353 242 V HA 0.180 4.291 4.120 -0.016 0.000 0.264 242 V C 0.481 176.516 176.094 -0.098 0.000 1.049 242 V CA -0.633 61.639 62.300 -0.048 0.000 0.896 242 V CB 0.330 32.111 31.823 -0.071 0.000 1.025 242 V HN 0.125 nan 8.190 nan 0.000 0.475 243 I N 4.679 125.197 120.570 -0.086 0.000 2.396 243 I HA 0.253 4.414 4.170 -0.016 0.000 0.289 243 I C 0.545 176.623 176.117 -0.066 0.000 1.056 243 I CA -0.203 61.055 61.300 -0.070 0.000 1.365 243 I CB -0.027 37.943 38.000 -0.049 0.000 1.407 243 I HN 0.569 nan 8.210 nan 0.000 0.509 244 H N 3.637 122.632 119.070 -0.125 0.000 2.629 244 H HA 0.538 5.085 4.556 -0.015 0.000 0.357 244 H C 0.729 176.045 175.328 -0.021 0.000 1.121 244 H CA 0.114 56.122 56.048 -0.068 0.000 1.406 244 H CB 0.999 30.731 29.762 -0.051 0.000 1.456 244 H HN 0.796 nan 8.280 nan 0.000 0.579 245 G N 0.839 109.681 108.800 0.070 0.000 2.618 245 G HA2 0.530 4.480 3.960 -0.016 0.000 0.289 245 G HA3 0.530 4.480 3.960 -0.016 0.000 0.289 245 G C -0.177 174.753 174.900 0.050 0.000 1.493 245 G CA 0.130 45.260 45.100 0.051 0.000 1.133 245 G HN 0.929 nan 8.290 nan 0.000 0.578 246 G N 1.073 109.916 108.800 0.071 0.000 2.704 246 G HA2 0.491 4.442 3.960 -0.016 0.000 0.118 246 G HA3 0.491 4.442 3.960 -0.016 0.000 0.118 246 G C -0.187 174.750 174.900 0.062 0.000 1.197 246 G CA -0.451 44.686 45.100 0.061 0.000 1.152 246 G HN 0.626 nan 8.290 nan 0.000 0.571 247 R N -0.003 120.535 120.500 0.062 0.000 2.615 247 R HA 0.532 4.863 4.340 -0.016 0.000 0.178 247 R C 1.904 178.242 176.300 0.063 0.000 0.958 247 R CA 0.868 56.999 56.100 0.052 0.000 1.275 247 R CB -0.396 29.927 30.300 0.039 0.000 1.207 247 R HN 0.574 nan 8.270 nan 0.000 0.535 248 E N -0.346 119.881 120.200 0.044 0.000 2.110 248 E HA 0.070 4.411 4.350 -0.016 0.000 0.193 248 E C -0.487 176.125 176.600 0.021 0.000 0.950 248 E CA 0.382 56.802 56.400 0.032 0.000 0.840 248 E CB 0.140 29.845 29.700 0.009 0.000 0.809 248 E HN 0.441 nan 8.360 nan 0.000 0.465 249 D N 1.103 121.508 120.400 0.008 0.000 2.308 249 D HA 0.293 4.923 4.640 -0.016 0.000 0.251 249 D C -0.406 175.927 176.300 0.055 0.000 1.127 249 D CA 0.257 54.248 54.000 -0.014 0.000 0.876 249 D CB 1.808 42.591 40.800 -0.027 0.000 1.176 249 D HN -0.137 nan 8.370 nan 0.000 0.446 250 S N 0.632 116.385 115.700 0.087 0.000 2.671 250 S HA 0.489 4.949 4.470 -0.016 0.000 0.277 250 S C -0.208 174.552 174.600 0.266 0.000 1.165 250 S CA -0.950 57.385 58.200 0.224 0.000 0.822 250 S CB 1.756 65.222 63.200 0.444 0.000 1.150 250 S HN 0.288 nan 8.310 nan 0.000 0.479 251 R N 0.909 121.575 120.500 0.276 0.000 2.707 251 R HA 0.318 4.648 4.340 -0.016 0.000 0.270 251 R C -0.536 175.963 176.300 0.332 0.000 1.083 251 R CA -0.622 55.614 56.100 0.227 0.000 1.182 251 R CB 0.214 30.597 30.300 0.138 0.000 1.084 251 R HN 0.443 nan 8.270 nan 0.000 0.528 252 D N 1.595 122.132 120.400 0.228 0.000 2.383 252 D HA 0.007 4.638 4.640 -0.016 0.000 0.245 252 D C 0.545 176.923 176.300 0.130 0.000 1.263 252 D CA 0.160 54.285 54.000 0.208 0.000 0.936 252 D CB 0.351 41.240 40.800 0.150 0.000 1.053 252 D HN 0.438 nan 8.370 nan 0.000 0.507 253 L N 2.505 123.787 121.223 0.098 0.000 2.551 253 L HA -0.083 4.248 4.340 -0.016 0.000 0.228 253 L C 2.085 178.970 176.870 0.024 0.000 1.153 253 L CA 0.095 54.933 54.840 -0.004 0.000 0.851 253 L CB -0.048 41.897 42.059 -0.190 0.000 0.959 253 L HN 0.509 nan 8.230 nan 0.000 0.451 254 c N -0.248 118.387 118.600 0.058 0.000 2.449 254 c HA -0.073 4.488 4.570 -0.016 0.000 0.283 254 c C 2.361 176.508 174.090 0.095 0.000 1.453 254 c CA 0.228 56.613 56.329 0.094 0.000 1.779 254 c CB -0.675 41.894 42.510 0.098 0.000 1.779 254 c HN 0.545 nan 8.230 nan 0.000 0.546 255 Q N 0.452 120.295 119.800 0.072 0.000 2.360 255 Q HA 0.111 4.442 4.340 -0.016 0.000 0.202 255 Q C 0.454 176.480 176.000 0.043 0.000 0.915 255 Q CA 0.230 56.068 55.803 0.058 0.000 0.943 255 Q CB -0.433 28.339 28.738 0.057 0.000 1.064 255 Q HN 0.688 nan 8.270 nan 0.000 0.511 256 D N 2.739 123.164 120.400 0.041 0.000 2.493 256 D HA -0.049 4.582 4.640 -0.016 0.000 0.240 256 D C -1.393 174.926 176.300 0.032 0.000 1.142 256 D CA -1.240 52.779 54.000 0.033 0.000 0.872 256 D CB 1.624 42.440 40.800 0.028 0.000 1.173 256 D HN -0.042 nan 8.370 nan 0.000 0.467 257 P HA -0.186 nan 4.420 nan 0.000 0.217 257 P C 1.346 178.668 177.300 0.037 0.000 1.148 257 P CA 1.554 64.669 63.100 0.024 0.000 0.828 257 P CB -0.165 31.549 31.700 0.023 0.000 0.783 258 T N -3.010 111.584 114.554 0.068 0.000 2.904 258 T HA -0.055 4.285 4.350 -0.016 0.000 0.267 258 T C 1.879 176.658 174.700 0.133 0.000 1.059 258 T CA 0.656 62.841 62.100 0.143 0.000 1.137 258 T CB -0.829 68.139 68.868 0.165 0.000 0.879 258 T HN -0.109 nan 8.240 nan 0.000 0.467 259 I N 1.156 121.761 120.570 0.058 0.000 2.353 259 I HA 0.015 4.175 4.170 -0.016 0.000 0.248 259 I C 2.504 178.521 176.117 -0.166 0.000 1.119 259 I CA 0.996 62.285 61.300 -0.018 0.000 1.417 259 I CB -0.820 37.225 38.000 0.076 0.000 1.078 259 I HN 0.245 nan 8.210 nan 0.000 0.421 260 K N 0.760 121.106 120.400 -0.090 0.000 2.148 260 K HA -0.179 4.132 4.320 -0.016 0.000 0.204 260 K C 1.889 178.385 176.600 -0.173 0.000 1.050 260 K CA 0.847 57.059 56.287 -0.124 0.000 0.942 260 K CB -0.169 32.302 32.500 -0.048 0.000 0.724 260 K HN 0.447 nan 8.250 nan 0.000 0.446 261 E N 0.811 120.941 120.200 -0.116 0.000 2.072 261 E HA -0.169 4.172 4.350 -0.016 0.000 0.191 261 E C 2.022 178.452 176.600 -0.282 0.000 0.985 261 E CA 0.561 56.903 56.400 -0.096 0.000 0.801 261 E CB 0.045 29.788 29.700 0.072 0.000 0.750 261 E HN 0.054 nan 8.360 nan 0.000 0.452 262 L N 1.838 122.745 121.223 -0.527 0.000 2.017 262 L HA -0.179 4.151 4.340 -0.016 0.000 0.208 262 L C 2.311 178.655 176.870 -0.876 0.000 1.073 262 L CA 2.150 56.419 54.840 -0.951 0.000 0.745 262 L CB -0.565 40.839 42.059 -1.091 0.000 0.894 262 L HN 0.180 nan 8.230 nan 0.000 0.432 263 E N -1.286 118.271 120.200 -1.072 0.000 2.085 263 E HA -0.271 4.070 4.350 -0.016 0.000 0.194 263 E C 2.253 178.578 176.600 -0.458 0.000 0.994 263 E CA 1.383 57.156 56.400 -1.045 0.000 0.801 263 E CB -0.190 29.044 29.700 -0.778 0.000 0.743 263 E HN 0.571 nan 8.360 nan 0.000 0.453 264 S N -0.136 115.364 115.700 -0.333 0.000 2.368 264 S HA -0.134 4.326 4.470 -0.016 0.000 0.225 264 S C 1.954 176.454 174.600 -0.168 0.000 1.030 264 S CA 1.120 59.207 58.200 -0.189 0.000 0.999 264 S CB -0.239 62.883 63.200 -0.130 0.000 0.844 264 S HN 0.324 nan 8.310 nan 0.000 0.459 265 I N 1.721 122.159 120.570 -0.220 0.000 2.202 265 I HA -0.139 4.021 4.170 -0.016 0.000 0.242 265 I C 2.291 178.306 176.117 -0.170 0.000 1.091 265 I CA 1.556 62.750 61.300 -0.175 0.000 1.368 265 I CB -0.377 37.492 38.000 -0.219 0.000 1.058 265 I HN 0.470 nan 8.210 nan 0.000 0.410 266 I N -2.364 118.078 120.570 -0.212 0.000 2.761 266 I HA -0.068 4.092 4.170 -0.016 0.000 0.261 266 I C 2.326 178.399 176.117 -0.074 0.000 1.198 266 I CA 0.999 62.220 61.300 -0.133 0.000 1.482 266 I CB -0.252 37.696 38.000 -0.087 0.000 1.100 266 I HN -0.050 nan 8.210 nan 0.000 0.445 267 S N 1.535 117.185 115.700 -0.082 0.000 2.382 267 S HA -0.103 4.358 4.470 -0.016 0.000 0.228 267 S C 1.907 176.484 174.600 -0.038 0.000 1.027 267 S CA 1.414 59.587 58.200 -0.044 0.000 0.991 267 S CB -0.273 62.896 63.200 -0.050 0.000 0.823 267 S HN 0.503 nan 8.310 nan 0.000 0.469 268 K N 0.510 120.881 120.400 -0.048 0.000 2.288 268 K HA 0.102 4.412 4.320 -0.016 0.000 0.201 268 K C 1.603 178.189 176.600 -0.024 0.000 1.048 268 K CA 0.481 56.749 56.287 -0.031 0.000 0.956 268 K CB 0.044 32.527 32.500 -0.028 0.000 0.746 268 K HN 0.033 nan 8.250 nan 0.000 0.461 269 R N 1.098 121.578 120.500 -0.032 0.000 2.320 269 R HA 0.077 4.408 4.340 -0.016 0.000 0.211 269 R C -0.173 176.114 176.300 -0.022 0.000 0.931 269 R CA 0.144 56.228 56.100 -0.026 0.000 1.071 269 R CB -0.421 29.855 30.300 -0.040 0.000 1.025 269 R HN 0.304 nan 8.270 nan 0.000 0.495 270 N N 0.478 119.167 118.700 -0.019 0.000 2.780 270 N HA -0.197 4.533 4.740 -0.016 0.000 0.248 270 N C -0.576 174.927 175.510 -0.012 0.000 1.102 270 N CA 0.808 53.850 53.050 -0.013 0.000 0.697 270 N CB -1.521 36.959 38.487 -0.011 0.000 1.028 270 N HN 0.275 nan 8.380 nan 0.000 0.554 271 I N 1.010 121.573 120.570 -0.011 0.000 2.509 271 I HA 0.158 4.319 4.170 -0.016 0.000 0.293 271 I C 0.703 176.831 176.117 0.019 0.000 1.020 271 I CA -0.685 60.612 61.300 -0.005 0.000 1.088 271 I CB 1.841 39.833 38.000 -0.014 0.000 1.267 271 I HN -0.110 nan 8.210 nan 0.000 0.430 272 Q N 4.043 123.854 119.800 0.019 0.000 2.392 272 Q HA 0.255 4.586 4.340 -0.016 0.000 0.262 272 Q C -1.167 174.887 176.000 0.090 0.000 1.003 272 Q CA 0.161 55.989 55.803 0.041 0.000 0.888 272 Q CB 1.224 29.967 28.738 0.009 0.000 1.260 272 Q HN 0.411 nan 8.270 nan 0.000 0.435 273 F N 1.194 121.114 119.950 -0.050 0.000 2.467 273 F HA 0.407 4.925 4.527 -0.015 0.000 0.336 273 F C -0.521 175.259 175.800 -0.033 0.000 1.123 273 F CA -0.448 57.519 58.000 -0.055 0.000 0.964 273 F CB 1.692 40.652 39.000 -0.067 0.000 1.136 273 F HN 0.434 nan 8.300 nan 0.000 0.447 274 S N 5.506 120.775 115.700 -0.719 0.000 2.566 274 S HA 0.781 5.242 4.470 -0.016 0.000 0.298 274 S C -1.440 172.650 174.600 -0.851 0.000 1.083 274 S CA -0.471 57.404 58.200 -0.541 0.000 0.978 274 S CB 1.356 64.404 63.200 -0.253 0.000 1.073 274 S HN 0.944 nan 8.310 nan 0.000 0.491 275 c N 4.544 122.900 118.600 -0.407 0.000 2.686 275 c HA 0.816 5.376 4.570 -0.016 0.000 0.318 275 c C -1.780 172.285 174.090 -0.042 0.000 1.160 275 c CA -0.601 55.590 56.329 -0.230 0.000 1.396 275 c CB 1.048 43.519 42.510 -0.065 0.000 1.924 275 c HN 0.906 nan 8.230 nan 0.000 0.471 276 K N 4.366 124.781 120.400 0.025 0.000 2.378 276 K HA 0.434 4.744 4.320 -0.016 0.000 0.252 276 K C -0.992 175.561 176.600 -0.078 0.000 0.931 276 K CA -0.452 55.829 56.287 -0.010 0.000 0.794 276 K CB 1.778 34.260 32.500 -0.029 0.000 1.181 276 K HN 0.731 nan 8.250 nan 0.000 0.425 277 N N 2.677 121.288 118.700 -0.147 0.000 2.444 277 N HA 0.292 5.023 4.740 -0.016 0.000 0.271 277 N C -0.272 174.963 175.510 -0.458 0.000 1.069 277 N CA -0.169 52.686 53.050 -0.325 0.000 0.965 277 N CB 1.208 39.328 38.487 -0.610 0.000 1.092 277 N HN 0.405 nan 8.380 nan 0.000 0.476 278 I N 3.533 123.865 120.570 -0.397 0.000 2.347 278 I HA 0.115 4.276 4.170 -0.016 0.000 0.283 278 I C 0.397 176.334 176.117 -0.299 0.000 1.058 278 I CA -0.485 60.575 61.300 -0.401 0.000 1.202 278 I CB 0.246 37.901 38.000 -0.575 0.000 1.386 278 I HN 0.495 nan 8.210 nan 0.000 0.475 279 Y N 4.084 124.234 120.300 -0.250 0.000 2.314 279 Y HA 0.061 4.602 4.550 -0.015 0.000 0.293 279 Y C 1.072 176.890 175.900 -0.136 0.000 1.129 279 Y CA 0.719 58.592 58.100 -0.379 0.000 1.201 279 Y CB 0.062 38.285 38.460 -0.395 0.000 0.999 279 Y HN 0.346 nan 8.280 nan 0.000 0.541 280 R N 0.642 121.181 120.500 0.065 0.000 2.494 280 R HA 0.192 4.523 4.340 -0.016 0.000 0.284 280 R C -2.194 174.166 176.300 0.099 0.000 1.525 280 R CA -1.579 54.566 56.100 0.075 0.000 1.460 280 R CB 0.767 31.109 30.300 0.070 0.000 1.134 280 R HN -0.009 nan 8.270 nan 0.000 0.592 281 P HA -0.253 nan 4.420 nan 0.000 0.217 281 P C 0.173 177.582 177.300 0.182 0.000 1.151 281 P CA 1.426 64.615 63.100 0.148 0.000 0.849 281 P CB 0.321 32.079 31.700 0.097 0.000 0.787 282 D N 0.897 121.365 120.400 0.112 0.000 2.087 282 D HA -0.187 4.443 4.640 -0.016 0.000 0.192 282 D C 1.883 178.230 176.300 0.079 0.000 0.993 282 D CA 1.249 55.298 54.000 0.081 0.000 0.828 282 D CB -0.677 40.156 40.800 0.055 0.000 0.968 282 D HN 0.256 nan 8.370 nan 0.000 0.448 283 K N -0.227 120.224 120.400 0.085 0.000 2.057 283 K HA -0.116 4.195 4.320 -0.016 0.000 0.207 283 K C 2.161 178.818 176.600 0.096 0.000 1.049 283 K CA 0.443 56.772 56.287 0.070 0.000 0.931 283 K CB -0.362 32.177 32.500 0.064 0.000 0.714 283 K HN 0.042 nan 8.250 nan 0.000 0.440 284 F N 2.233 122.175 119.950 -0.014 0.000 2.043 284 F HA -0.287 4.230 4.527 -0.016 0.000 0.297 284 F C 1.931 177.736 175.800 0.009 0.000 1.118 284 F CA 1.458 59.443 58.000 -0.025 0.000 1.202 284 F CB -0.503 38.468 39.000 -0.048 0.000 0.965 284 F HN -0.064 nan 8.300 nan 0.000 0.482 285 L N 0.164 121.340 121.223 -0.079 0.000 2.079 285 L HA -0.250 4.080 4.340 -0.016 0.000 0.210 285 L C 2.462 179.244 176.870 -0.147 0.000 1.081 285 L CA 2.219 56.965 54.840 -0.157 0.000 0.752 285 L CB -1.101 40.958 42.059 -0.002 0.000 0.896 285 L HN 0.369 nan 8.230 nan 0.000 0.433 286 Q N -0.515 119.239 119.800 -0.078 0.000 2.119 286 Q HA -0.176 4.154 4.340 -0.016 0.000 0.201 286 Q C 2.349 178.293 176.000 -0.093 0.000 0.972 286 Q CA 2.130 57.893 55.803 -0.067 0.000 0.847 286 Q CB -0.411 28.309 28.738 -0.030 0.000 0.903 286 Q HN 0.481 nan 8.270 nan 0.000 0.433 287 c N -0.947 117.589 118.600 -0.106 0.000 2.440 287 c HA -0.016 4.545 4.570 -0.016 0.000 0.278 287 c C 2.551 176.541 174.090 -0.167 0.000 1.295 287 c CA 0.705 56.969 56.329 -0.109 0.000 1.738 287 c CB -0.839 41.630 42.510 -0.069 0.000 1.987 287 c HN 0.441 nan 8.230 nan 0.000 0.492 288 V N 0.964 120.708 119.914 -0.283 0.000 2.427 288 V HA -0.197 3.914 4.120 -0.016 0.000 0.248 288 V C 2.311 178.267 176.094 -0.230 0.000 1.051 288 V CA 1.740 63.853 62.300 -0.311 0.000 1.048 288 V CB -0.602 30.933 31.823 -0.481 0.000 0.666 288 V HN 0.575 nan 8.190 nan 0.000 0.456 289 K N -0.127 120.159 120.400 -0.189 0.000 2.288 289 K HA 0.006 4.317 4.320 -0.016 0.000 0.201 289 K C 0.853 177.390 176.600 -0.105 0.000 1.048 289 K CA 0.506 56.709 56.287 -0.139 0.000 0.956 289 K CB 0.007 32.441 32.500 -0.109 0.000 0.746 289 K HN 0.489 nan 8.250 nan 0.000 0.461 290 N N 0.386 119.029 118.700 -0.096 0.000 2.362 290 N HA 0.193 4.923 4.740 -0.016 0.000 0.299 290 N C -2.686 172.787 175.510 -0.061 0.000 1.170 290 N CA -1.675 51.333 53.050 -0.069 0.000 0.825 290 N CB 1.816 40.270 38.487 -0.055 0.000 1.299 290 N HN -0.167 nan 8.380 nan 0.000 0.502 291 P HA 0.005 nan 4.420 nan 0.000 0.238 291 P C -0.827 176.454 177.300 -0.031 0.000 1.679 291 P CA 0.356 63.434 63.100 -0.038 0.000 1.080 291 P CB -0.709 30.973 31.700 -0.030 0.000 1.961 292 E N 1.085 121.264 120.200 -0.035 0.000 1.079 292 E HA -0.246 4.095 4.350 -0.016 0.000 0.238 292 E C 0.376 176.965 176.600 -0.018 0.000 0.891 292 E CA 0.636 57.020 56.400 -0.026 0.000 0.759 292 E CB -0.342 29.345 29.700 -0.021 0.000 0.929 292 E HN 0.462 nan 8.360 nan 0.000 0.277 293 D N -0.980 119.409 120.400 -0.018 0.000 1.863 293 D HA -0.036 4.595 4.640 -0.016 0.000 0.459 293 D C -0.196 176.097 176.300 -0.013 0.000 0.993 293 D CA 0.496 54.488 54.000 -0.014 0.000 0.982 293 D CB 0.031 40.823 40.800 -0.014 0.000 1.764 293 D HN 0.166 nan 8.370 nan 0.000 0.538 294 S N 1.093 116.784 115.700 -0.015 0.000 4.051 294 S HA 0.304 4.764 4.470 -0.016 0.000 0.215 294 S C 0.600 175.194 174.600 -0.010 0.000 1.289 294 S CA 0.407 58.599 58.200 -0.013 0.000 0.907 294 S CB -0.785 62.406 63.200 -0.015 0.000 1.603 294 S HN 0.685 nan 8.310 nan 0.000 0.453 295 S N -0.900 114.795 115.700 -0.009 0.000 3.549 295 S HA -0.229 4.232 4.470 -0.016 0.000 0.366 295 S C 0.441 175.039 174.600 -0.003 0.000 1.012 295 S CA 0.441 58.636 58.200 -0.007 0.000 1.141 295 S CB -2.995 60.199 63.200 -0.009 0.000 0.910 295 S HN 0.779 nan 8.310 nan 0.000 0.471 296 c N 0.000 118.598 118.600 -0.003 0.000 2.653 296 c HA 0.000 4.561 4.570 -0.016 0.000 0.325 296 c CA 0.000 56.331 56.329 0.004 0.000 1.963 296 c CB 0.000 42.508 42.510 -0.003 0.000 2.134 296 c HN 0.000 nan 8.230 nan 0.000 0.568