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 3mtg_1_A DATA FIRST_RESID 101 DATA SEQUENCE GSSNFCVKNI KQAEFGRREI EIAEQDMSAL ISLRKRAQGE KPLAGAKIVG DATA SEQUENCE CTHITAQTAV LIETLCALGA QCRWSACNIY STQNEVAAAL AEAGVAVFAW DATA SEQUENCE KGESEDDFWW CIDRCVNMDG WQANMILDDG GDLTHWVYKK YPNVFKKIRG DATA SEQUENCE IVEESVTGVH RLYQLSKAGK LCVPAMNVND SVTKQKFDNL YCCRESILDG DATA SEQUENCE LKRTTDVMFG GKQVVVCGYG EVGKGCCAAL KALGAIVYIT EIDPICALQA DATA SEQUENCE CMDGFRVVKL NEVIRQVDVV ITCTGNKNVV TREHLDRMKN SCIVCNMGHS DATA SEQUENCE NTEIDVTSLR TPELTWERVR SQVDHVIWPD GKRVVLLAEG RLLNLSCSTV DATA SEQUENCE PTFVLSITAT TQALALIELY NAPEGRYKQD VYLLPKKMDE YVASLHLPSF DATA SEQUENCE DAHLTELADD QAKYLGLNKN GPFKPNYYRY 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 101 G HA2 0.000 nan 3.960 nan 0.000 0.244 101 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 101 G C 0.000 174.948 174.900 0.080 0.000 0.946 101 G CA 0.000 45.137 45.100 0.062 0.000 0.502 102 S N 0.968 116.735 115.700 0.112 0.000 2.568 102 S HA 0.428 4.897 4.470 -0.001 0.000 0.282 102 S C 1.512 176.210 174.600 0.163 0.000 1.338 102 S CA 1.011 59.291 58.200 0.133 0.000 1.045 102 S CB 1.041 64.337 63.200 0.159 0.000 0.873 102 S HN 0.935 nan 8.310 nan 0.000 0.516 103 S N 2.554 118.244 115.700 -0.016 0.000 2.603 103 S HA 0.192 4.661 4.470 -0.001 0.000 0.232 103 S C 0.213 174.567 174.600 -0.411 0.000 1.016 103 S CA -0.502 57.504 58.200 -0.323 0.000 0.976 103 S CB -0.394 62.692 63.200 -0.190 0.000 0.921 103 S HN 0.689 nan 8.310 nan 0.000 0.516 104 N N 2.262 120.916 118.700 -0.077 0.000 2.819 104 N HA 0.416 5.156 4.740 -0.001 0.000 0.284 104 N C -0.921 174.608 175.510 0.032 0.000 1.196 104 N CA -0.349 52.725 53.050 0.041 0.000 1.114 104 N CB -0.951 37.589 38.487 0.088 0.000 1.437 104 N HN 0.561 nan 8.380 nan 0.000 0.518 105 F N -0.924 118.879 119.950 -0.246 0.000 2.843 105 F HA 0.306 4.832 4.527 -0.001 0.000 0.323 105 F C -1.634 174.053 175.800 -0.188 0.000 1.142 105 F CA -1.648 55.965 58.000 -0.645 0.000 0.925 105 F CB 0.173 38.949 39.000 -0.374 0.000 1.277 105 F HN 0.048 nan 8.300 nan 0.000 0.446 106 C N 4.213 123.579 119.300 0.110 0.000 2.547 106 C HA 0.863 5.322 4.460 -0.001 0.000 0.327 106 C C -0.930 174.319 174.990 0.432 0.000 1.076 106 C CA 0.021 59.263 59.018 0.374 0.000 1.390 106 C CB -0.238 27.929 27.740 0.713 0.000 1.918 106 C HN 1.337 nan 8.230 nan 0.000 0.438 107 V N 3.347 123.460 119.914 0.332 0.000 3.040 107 V HA 0.630 4.750 4.120 -0.001 0.000 0.312 107 V C 0.502 176.658 176.094 0.104 0.000 1.115 107 V CA -0.722 61.746 62.300 0.279 0.000 0.998 107 V CB 1.919 33.883 31.823 0.236 0.000 1.042 107 V HN 0.721 nan 8.190 nan 0.000 0.433 108 K N 1.031 121.469 120.400 0.064 0.000 2.487 108 K HA 0.193 4.512 4.320 -0.001 0.000 0.192 108 K C 0.236 176.851 176.600 0.025 0.000 1.027 108 K CA 0.366 56.634 56.287 -0.031 0.000 1.054 108 K CB -0.158 32.329 32.500 -0.020 0.000 0.824 108 K HN 0.859 nan 8.250 nan 0.000 0.510 109 N N 1.272 120.014 118.700 0.070 0.000 2.448 109 N HA 0.107 4.846 4.740 -0.001 0.000 0.250 109 N C -1.052 174.489 175.510 0.050 0.000 1.136 109 N CA -0.076 53.010 53.050 0.060 0.000 0.953 109 N CB 0.689 39.213 38.487 0.062 0.000 1.251 109 N HN 0.061 nan 8.380 nan 0.000 0.502 110 I N 2.632 123.222 120.570 0.033 0.000 2.270 110 I HA 0.093 4.263 4.170 -0.001 0.000 0.294 110 I C 0.831 176.960 176.117 0.021 0.000 1.164 110 I CA 0.332 61.647 61.300 0.025 0.000 1.680 110 I CB -0.629 37.376 38.000 0.008 0.000 1.494 110 I HN 0.678 nan 8.210 nan 0.000 0.767 111 K N 3.545 123.960 120.400 0.025 0.000 3.161 111 K HA -0.215 4.105 4.320 -0.001 0.000 0.270 111 K C 0.722 177.338 176.600 0.028 0.000 1.115 111 K CA 1.376 57.674 56.287 0.018 0.000 0.789 111 K CB -2.990 29.519 32.500 0.015 0.000 1.256 111 K HN 0.711 nan 8.250 nan 0.000 0.492 112 Q N -1.145 118.679 119.800 0.039 0.000 2.403 112 Q HA 0.327 4.667 4.340 -0.001 0.000 0.203 112 Q C 2.582 178.637 176.000 0.092 0.000 0.932 112 Q CA 0.609 56.462 55.803 0.084 0.000 0.945 112 Q CB 0.332 29.127 28.738 0.094 0.000 1.045 112 Q HN 0.897 nan 8.270 nan 0.000 0.511 113 A N 1.725 124.559 122.820 0.024 0.000 1.865 113 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 113 A C 1.967 179.548 177.584 -0.004 0.000 1.191 113 A CA 1.286 53.312 52.037 -0.019 0.000 0.623 113 A CB -0.266 18.700 19.000 -0.058 0.000 0.826 113 A HN 0.229 nan 8.150 nan 0.000 0.444 114 E N -1.159 119.056 120.200 0.025 0.000 2.070 114 E HA -0.219 4.130 4.350 -0.001 0.000 0.197 114 E C 1.827 178.457 176.600 0.050 0.000 1.004 114 E CA 1.554 57.971 56.400 0.029 0.000 0.805 114 E CB -0.439 29.287 29.700 0.043 0.000 0.744 114 E HN 0.690 nan 8.360 nan 0.000 0.451 115 F N 1.129 121.061 119.950 -0.030 0.000 2.113 115 F HA -0.051 4.475 4.527 -0.002 0.000 0.297 115 F C 2.237 178.019 175.800 -0.030 0.000 1.103 115 F CA 1.839 59.824 58.000 -0.026 0.000 1.248 115 F CB -0.650 38.339 39.000 -0.019 0.000 0.999 115 F HN -0.026 nan 8.300 nan 0.000 0.475 116 G N -0.106 108.595 108.800 -0.166 0.000 2.422 116 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.218 116 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.218 116 G C 1.701 176.461 174.900 -0.233 0.000 1.146 116 G CA 0.826 45.786 45.100 -0.233 0.000 0.769 116 G HN 0.297 nan 8.290 nan 0.000 0.547 117 R N 0.884 121.286 120.500 -0.165 0.000 2.096 117 R HA 0.044 4.384 4.340 -0.001 0.000 0.235 117 R C 2.571 178.775 176.300 -0.161 0.000 1.127 117 R CA 1.204 57.221 56.100 -0.140 0.000 0.968 117 R CB -0.542 29.700 30.300 -0.098 0.000 0.861 117 R HN 0.358 nan 8.270 nan 0.000 0.440 118 R N 0.093 120.474 120.500 -0.199 0.000 2.120 118 R HA -0.078 4.261 4.340 -0.001 0.000 0.234 118 R C 1.878 178.043 176.300 -0.226 0.000 1.123 118 R CA 1.389 57.372 56.100 -0.195 0.000 0.975 118 R CB -0.167 30.012 30.300 -0.202 0.000 0.866 118 R HN 0.220 nan 8.270 nan 0.000 0.446 119 E N 0.668 120.682 120.200 -0.311 0.000 2.107 119 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 119 E C 2.027 178.521 176.600 -0.176 0.000 0.982 119 E CA 0.948 57.190 56.400 -0.262 0.000 0.809 119 E CB -0.063 29.447 29.700 -0.317 0.000 0.756 119 E HN 0.374 nan 8.360 nan 0.000 0.459 120 I N 1.140 121.610 120.570 -0.166 0.000 2.286 120 I HA -0.212 3.957 4.170 -0.001 0.000 0.245 120 I C 2.283 178.328 176.117 -0.120 0.000 1.104 120 I CA 0.971 62.189 61.300 -0.136 0.000 1.397 120 I CB -0.170 37.749 38.000 -0.135 0.000 1.072 120 I HN 0.044 nan 8.210 nan 0.000 0.417 121 E N 0.691 120.820 120.200 -0.118 0.000 2.085 121 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 121 E C 2.232 178.777 176.600 -0.091 0.000 0.994 121 E CA 1.249 57.591 56.400 -0.098 0.000 0.801 121 E CB 0.004 29.649 29.700 -0.091 0.000 0.743 121 E HN 0.348 nan 8.360 nan 0.000 0.453 122 I N 0.978 121.489 120.570 -0.099 0.000 2.179 122 I HA -0.215 3.955 4.170 -0.001 0.000 0.242 122 I C 2.491 178.559 176.117 -0.082 0.000 1.088 122 I CA 1.147 62.396 61.300 -0.085 0.000 1.357 122 I CB -1.560 36.386 38.000 -0.090 0.000 1.051 122 I HN 0.012 nan 8.210 nan 0.000 0.409 123 A N 0.339 123.103 122.820 -0.092 0.000 1.877 123 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 123 A C 2.227 179.755 177.584 -0.094 0.000 1.186 123 A CA 1.545 53.528 52.037 -0.090 0.000 0.620 123 A CB -0.758 18.184 19.000 -0.097 0.000 0.822 123 A HN 0.468 nan 8.150 nan 0.000 0.443 124 E N -0.390 119.752 120.200 -0.097 0.000 2.273 124 E HA -0.249 4.101 4.350 -0.001 0.000 0.198 124 E C 2.094 178.637 176.600 -0.095 0.000 1.002 124 E CA 1.348 57.689 56.400 -0.099 0.000 0.828 124 E CB -0.157 29.487 29.700 -0.093 0.000 0.747 124 E HN 0.775 nan 8.360 nan 0.000 0.491 125 Q N -0.048 119.702 119.800 -0.084 0.000 2.311 125 Q HA -0.082 4.257 4.340 -0.001 0.000 0.203 125 Q C 1.166 177.118 176.000 -0.081 0.000 0.954 125 Q CA 0.793 56.550 55.803 -0.076 0.000 0.885 125 Q CB 0.377 29.078 28.738 -0.062 0.000 0.963 125 Q HN 0.271 nan 8.270 nan 0.000 0.471 126 D N -0.314 120.035 120.400 -0.084 0.000 2.355 126 D HA 0.037 4.676 4.640 -0.001 0.000 0.206 126 D C 0.927 177.152 176.300 -0.125 0.000 1.010 126 D CA 0.495 54.446 54.000 -0.082 0.000 0.875 126 D CB 0.439 41.203 40.800 -0.059 0.000 0.966 126 D HN 0.225 nan 8.370 nan 0.000 0.512 127 M N 1.508 121.024 119.600 -0.139 0.000 2.723 127 M HA 0.094 4.574 4.480 -0.001 0.000 0.270 127 M C 1.519 177.700 176.300 -0.200 0.000 1.282 127 M CA 0.102 55.296 55.300 -0.177 0.000 0.995 127 M CB -0.191 32.321 32.600 -0.147 0.000 1.430 127 M HN -0.142 nan 8.290 nan 0.000 0.477 128 S N 0.637 116.220 115.700 -0.196 0.000 2.423 128 S HA -0.188 4.281 4.470 -0.001 0.000 0.238 128 S C 1.958 176.416 174.600 -0.237 0.000 1.028 128 S CA 1.405 59.494 58.200 -0.184 0.000 1.000 128 S CB -0.464 62.642 63.200 -0.157 0.000 0.797 128 S HN 0.573 nan 8.310 nan 0.000 0.487 129 A N 1.351 123.951 122.820 -0.367 0.000 1.968 129 A HA 0.283 4.602 4.320 -0.001 0.000 0.217 129 A C 2.232 179.614 177.584 -0.335 0.000 1.169 129 A CA 0.906 52.657 52.037 -0.477 0.000 0.638 129 A CB -0.563 17.827 19.000 -1.016 0.000 0.812 129 A HN 0.518 nan 8.150 nan 0.000 0.446 130 L N -0.768 120.298 121.223 -0.262 0.000 2.131 130 L HA -0.009 4.331 4.340 -0.001 0.000 0.206 130 L C 2.368 179.154 176.870 -0.140 0.000 1.087 130 L CA 0.682 55.413 54.840 -0.181 0.000 0.767 130 L CB -0.243 41.725 42.059 -0.152 0.000 0.917 130 L HN 0.359 nan 8.230 nan 0.000 0.441 131 I N -0.916 119.572 120.570 -0.136 0.000 2.286 131 I HA -0.298 3.872 4.170 -0.001 0.000 0.248 131 I C 2.523 178.589 176.117 -0.086 0.000 1.115 131 I CA 1.046 62.285 61.300 -0.102 0.000 1.392 131 I CB 0.006 37.948 38.000 -0.098 0.000 1.065 131 I HN 0.210 nan 8.210 nan 0.000 0.418 132 S N 0.698 116.335 115.700 -0.106 0.000 2.355 132 S HA -0.169 4.300 4.470 -0.001 0.000 0.222 132 S C 1.874 176.444 174.600 -0.051 0.000 1.031 132 S CA 1.127 59.282 58.200 -0.075 0.000 0.993 132 S CB -0.367 62.775 63.200 -0.096 0.000 0.859 132 S HN 0.324 nan 8.310 nan 0.000 0.453 133 L N 2.229 123.394 121.223 -0.097 0.000 2.127 133 L HA -0.037 4.303 4.340 -0.001 0.000 0.211 133 L C 2.192 179.056 176.870 -0.010 0.000 1.089 133 L CA 1.685 56.488 54.840 -0.063 0.000 0.757 133 L CB -0.575 41.400 42.059 -0.141 0.000 0.899 133 L HN 0.157 nan 8.230 nan 0.000 0.434 134 R N -0.203 120.275 120.500 -0.036 0.000 2.064 134 R HA -0.207 4.132 4.340 -0.001 0.000 0.228 134 R C 2.470 178.766 176.300 -0.008 0.000 1.144 134 R CA 1.898 57.982 56.100 -0.026 0.000 0.932 134 R CB -0.407 29.864 30.300 -0.048 0.000 0.833 134 R HN 0.379 nan 8.270 nan 0.000 0.429 135 K N 0.379 120.771 120.400 -0.013 0.000 2.074 135 K HA -0.222 4.097 4.320 -0.001 0.000 0.209 135 K C 2.138 178.749 176.600 0.017 0.000 1.048 135 K CA 1.871 58.157 56.287 -0.003 0.000 0.926 135 K CB -0.038 32.456 32.500 -0.011 0.000 0.713 135 K HN 0.166 nan 8.250 nan 0.000 0.444 136 R N -0.662 119.861 120.500 0.038 0.000 2.115 136 R HA -0.005 4.334 4.340 -0.001 0.000 0.226 136 R C 1.979 178.316 176.300 0.062 0.000 1.100 136 R CA 1.194 57.334 56.100 0.066 0.000 0.980 136 R CB -0.003 30.375 30.300 0.130 0.000 0.875 136 R HN 0.227 nan 8.270 nan 0.000 0.445 137 A N 1.079 123.937 122.820 0.063 0.000 2.303 137 A HA 0.033 4.353 4.320 -0.001 0.000 0.217 137 A C 0.495 178.100 177.584 0.035 0.000 1.205 137 A CA -0.417 51.654 52.037 0.056 0.000 0.875 137 A CB -0.028 19.019 19.000 0.078 0.000 0.910 137 A HN 0.331 nan 8.150 nan 0.000 0.501 138 Q N -1.319 118.495 119.800 0.024 0.000 2.421 138 Q HA 0.410 4.750 4.340 -0.001 0.000 0.255 138 Q C 0.960 176.969 176.000 0.015 0.000 1.013 138 Q CA 0.290 56.102 55.803 0.014 0.000 0.895 138 Q CB 0.382 29.122 28.738 0.004 0.000 1.271 138 Q HN 0.907 nan 8.270 nan 0.000 0.460 139 G N 2.077 110.885 108.800 0.013 0.000 2.347 139 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.247 139 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.247 139 G C 0.578 175.489 174.900 0.017 0.000 1.037 139 G CA 0.562 45.670 45.100 0.013 0.000 0.622 139 G HN 0.716 nan 8.290 nan 0.000 0.521 140 E N 0.741 120.954 120.200 0.021 0.000 2.472 140 E HA 0.320 4.670 4.350 -0.001 0.000 0.196 140 E C 0.744 177.365 176.600 0.035 0.000 1.033 140 E CA 0.082 56.497 56.400 0.025 0.000 0.886 140 E CB 0.094 29.809 29.700 0.024 0.000 0.944 140 E HN 0.532 nan 8.360 nan 0.000 0.492 141 K N 1.796 122.216 120.400 0.033 0.000 4.489 141 K HA -0.168 4.151 4.320 -0.001 0.000 0.276 141 K C -1.939 174.697 176.600 0.061 0.000 0.763 141 K CA 0.139 56.449 56.287 0.038 0.000 0.735 141 K CB -0.381 32.139 32.500 0.034 0.000 1.902 141 K HN 0.224 nan 8.250 nan 0.000 0.411 142 P HA -0.128 nan 4.420 nan 0.000 0.233 142 P C 0.377 177.770 177.300 0.155 0.000 1.167 142 P CA 1.019 64.184 63.100 0.108 0.000 0.770 142 P CB 0.316 32.073 31.700 0.095 0.000 0.837 143 L N -1.134 120.120 121.223 0.051 0.000 2.910 143 L HA 0.351 4.691 4.340 -0.001 0.000 0.252 143 L C 0.798 177.594 176.870 -0.124 0.000 1.195 143 L CA -0.631 54.137 54.840 -0.119 0.000 1.003 143 L CB -0.016 41.959 42.059 -0.141 0.000 1.328 143 L HN -0.192 nan 8.230 nan 0.000 0.540 144 A N 0.426 123.270 122.820 0.039 0.000 2.476 144 A HA 0.456 4.775 4.320 -0.001 0.000 0.275 144 A C 1.339 178.987 177.584 0.107 0.000 1.133 144 A CA 0.850 52.919 52.037 0.052 0.000 0.797 144 A CB -0.340 18.701 19.000 0.069 0.000 1.081 144 A HN 0.611 nan 8.150 nan 0.000 0.510 145 G N 1.091 109.914 108.800 0.038 0.000 2.179 145 G HA2 0.180 4.139 3.960 -0.001 0.000 0.220 145 G HA3 0.180 4.139 3.960 -0.001 0.000 0.220 145 G C 0.483 175.362 174.900 -0.034 0.000 0.990 145 G CA 0.075 45.221 45.100 0.077 0.000 0.646 145 G HN 2.074 nan 8.290 nan 0.000 0.517 146 A N 0.497 123.103 122.820 -0.357 0.000 2.409 146 A HA 0.648 4.967 4.320 -0.001 0.000 0.262 146 A C 0.410 177.860 177.584 -0.225 0.000 1.113 146 A CA 0.250 51.958 52.037 -0.549 0.000 0.790 146 A CB 0.344 18.817 19.000 -0.878 0.000 1.046 146 A HN 0.313 nan 8.150 nan 0.000 0.496 147 K N 3.033 123.295 120.400 -0.230 0.000 2.478 147 K HA 0.360 4.679 4.320 -0.001 0.000 0.236 147 K C -0.856 175.712 176.600 -0.054 0.000 1.021 147 K CA -0.074 56.032 56.287 -0.303 0.000 1.010 147 K CB 0.822 32.737 32.500 -0.975 0.000 1.331 147 K HN 0.754 nan 8.250 nan 0.000 0.470 148 I N -0.603 120.090 120.570 0.205 0.000 2.331 148 I HA 0.366 4.536 4.170 -0.001 0.000 0.292 148 I C -0.316 175.967 176.117 0.276 0.000 0.998 148 I CA -0.915 60.497 61.300 0.186 0.000 1.267 148 I CB 1.405 39.501 38.000 0.160 0.000 1.386 148 I HN -0.012 nan 8.210 nan 0.000 0.476 149 V N 6.259 126.238 119.914 0.108 0.000 2.328 149 V HA 0.713 4.832 4.120 -0.001 0.000 0.278 149 V C 0.668 176.564 176.094 -0.330 0.000 1.021 149 V CA -0.095 62.197 62.300 -0.014 0.000 0.838 149 V CB 1.060 32.929 31.823 0.076 0.000 0.999 149 V HN 1.003 nan 8.190 nan 0.000 0.447 150 G N 2.959 111.290 108.800 -0.783 0.000 2.448 150 G HA2 0.543 4.502 3.960 -0.001 0.000 0.324 150 G HA3 0.543 4.502 3.960 -0.001 0.000 0.324 150 G C -1.090 173.072 174.900 -1.230 0.000 1.203 150 G CA -0.456 43.725 45.100 -1.532 0.000 0.954 150 G HN 0.758 nan 8.290 nan 0.000 0.480 151 C N 2.121 120.966 119.300 -0.758 0.000 3.078 151 C HA 0.809 5.268 4.460 -0.001 0.000 0.320 151 C C -0.096 174.797 174.990 -0.161 0.000 1.039 151 C CA -0.192 58.598 59.018 -0.381 0.000 1.386 151 C CB -0.716 26.866 27.740 -0.263 0.000 1.836 151 C HN 0.873 nan 8.230 nan 0.000 0.514 152 T N 3.085 117.651 114.554 0.019 0.000 2.787 152 T HA 0.501 4.851 4.350 -0.001 0.000 0.297 152 T C -1.053 173.699 174.700 0.087 0.000 1.221 152 T CA -0.545 61.608 62.100 0.088 0.000 1.006 152 T CB 0.894 69.957 68.868 0.326 0.000 1.328 152 T HN 0.589 nan 8.240 nan 0.000 0.509 153 H N 1.194 120.355 119.070 0.152 0.000 2.928 153 H HA 0.138 4.694 4.556 -0.001 0.000 0.338 153 H C -0.046 175.346 175.328 0.107 0.000 1.047 153 H CA 0.051 56.162 56.048 0.104 0.000 1.435 153 H CB 0.347 30.151 29.762 0.071 0.000 1.428 153 H HN 0.264 nan 8.280 nan 0.000 0.590 154 I N 4.213 124.900 120.570 0.194 0.000 2.282 154 I HA 0.073 4.242 4.170 -0.001 0.000 0.290 154 I C 0.981 177.134 176.117 0.061 0.000 1.090 154 I CA -0.286 61.073 61.300 0.098 0.000 1.231 154 I CB -0.404 37.648 38.000 0.086 0.000 1.434 154 I HN 0.454 nan 8.210 nan 0.000 0.487 155 T N 1.003 115.572 114.554 0.026 0.000 2.907 155 T HA 0.663 5.013 4.350 -0.001 0.000 0.290 155 T C 1.087 175.758 174.700 -0.049 0.000 1.066 155 T CA -0.335 61.763 62.100 -0.003 0.000 1.012 155 T CB 2.305 71.175 68.868 0.003 0.000 1.184 155 T HN 0.385 nan 8.240 nan 0.000 0.522 156 A N 0.019 122.802 122.820 -0.062 0.000 2.070 156 A HA -0.044 4.275 4.320 -0.001 0.000 0.220 156 A C 2.153 179.681 177.584 -0.093 0.000 1.159 156 A CA 1.490 53.472 52.037 -0.091 0.000 0.656 156 A CB -0.953 17.987 19.000 -0.100 0.000 0.800 156 A HN 0.803 nan 8.150 nan 0.000 0.453 157 Q N -0.893 118.863 119.800 -0.074 0.000 2.033 157 Q HA -0.041 4.299 4.340 -0.001 0.000 0.196 157 Q C 2.213 178.162 176.000 -0.085 0.000 0.970 157 Q CA 2.080 57.837 55.803 -0.075 0.000 0.828 157 Q CB -0.827 27.878 28.738 -0.055 0.000 0.895 157 Q HN 0.572 nan 8.270 nan 0.000 0.440 158 T N 1.111 115.625 114.554 -0.067 0.000 2.665 158 T HA -0.245 4.104 4.350 -0.001 0.000 0.268 158 T C 1.891 176.472 174.700 -0.199 0.000 1.035 158 T CA 1.451 63.495 62.100 -0.092 0.000 1.151 158 T CB -0.639 68.209 68.868 -0.034 0.000 0.862 158 T HN 0.425 nan 8.240 nan 0.000 0.438 159 A N 1.007 123.707 122.820 -0.200 0.000 1.958 159 A HA -0.129 4.190 4.320 -0.001 0.000 0.221 159 A C 2.583 180.038 177.584 -0.215 0.000 1.178 159 A CA 1.771 53.665 52.037 -0.238 0.000 0.642 159 A CB -1.115 17.776 19.000 -0.181 0.000 0.816 159 A HN 0.406 nan 8.150 nan 0.000 0.453 160 V N -0.513 119.301 119.914 -0.167 0.000 2.427 160 V HA -0.217 3.903 4.120 -0.001 0.000 0.248 160 V C 2.443 178.446 176.094 -0.152 0.000 1.051 160 V CA 1.846 64.058 62.300 -0.147 0.000 1.048 160 V CB -0.822 30.925 31.823 -0.127 0.000 0.666 160 V HN 0.618 nan 8.190 nan 0.000 0.456 161 L N 0.164 121.291 121.223 -0.161 0.000 2.005 161 L HA -0.083 4.257 4.340 -0.001 0.000 0.207 161 L C 2.211 178.960 176.870 -0.202 0.000 1.072 161 L CA 1.833 56.587 54.840 -0.143 0.000 0.744 161 L CB -0.509 41.492 42.059 -0.096 0.000 0.895 161 L HN 0.182 nan 8.230 nan 0.000 0.433 162 I N -0.119 120.229 120.570 -0.371 0.000 2.194 162 I HA -0.330 3.840 4.170 -0.001 0.000 0.246 162 I C 2.421 178.376 176.117 -0.269 0.000 1.093 162 I CA 1.754 62.744 61.300 -0.517 0.000 1.355 162 I CB -0.391 37.115 38.000 -0.824 0.000 1.046 162 I HN 0.408 nan 8.210 nan 0.000 0.413 163 E N -0.247 119.825 120.200 -0.214 0.000 2.158 163 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 163 E C 2.159 178.698 176.600 -0.103 0.000 0.982 163 E CA 1.497 57.811 56.400 -0.144 0.000 0.823 163 E CB -0.055 29.563 29.700 -0.138 0.000 0.766 163 E HN 0.508 nan 8.360 nan 0.000 0.468 164 T N 1.974 116.466 114.554 -0.102 0.000 2.746 164 T HA -0.115 4.234 4.350 -0.001 0.000 0.267 164 T C 2.058 176.728 174.700 -0.049 0.000 1.039 164 T CA 0.797 62.854 62.100 -0.071 0.000 1.142 164 T CB -0.189 68.635 68.868 -0.073 0.000 0.866 164 T HN 0.083 nan 8.240 nan 0.000 0.444 165 L N 0.774 121.968 121.223 -0.049 0.000 2.017 165 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 165 L C 3.453 180.314 176.870 -0.014 0.000 1.073 165 L CA 1.659 56.489 54.840 -0.017 0.000 0.745 165 L CB -1.093 40.978 42.059 0.020 0.000 0.894 165 L HN 0.479 nan 8.230 nan 0.000 0.432 166 C N 0.282 119.566 119.300 -0.026 0.000 2.422 166 C HA 0.102 4.562 4.460 -0.001 0.000 0.279 166 C C 2.935 177.915 174.990 -0.017 0.000 1.305 166 C CA 1.331 60.340 59.018 -0.015 0.000 1.757 166 C CB -1.089 26.631 27.740 -0.032 0.000 1.962 166 C HN 0.547 nan 8.230 nan 0.000 0.499 167 A N -0.446 122.357 122.820 -0.028 0.000 2.067 167 A HA 0.270 4.590 4.320 -0.001 0.000 0.217 167 A C 1.864 179.442 177.584 -0.011 0.000 1.156 167 A CA 0.968 52.991 52.037 -0.023 0.000 0.683 167 A CB -0.421 18.559 19.000 -0.033 0.000 0.808 167 A HN 0.649 nan 8.150 nan 0.000 0.455 168 L N -1.253 119.965 121.223 -0.009 0.000 2.629 168 L HA 0.270 4.609 4.340 -0.001 0.000 0.230 168 L C 1.583 178.453 176.870 0.001 0.000 1.151 168 L CA 0.526 55.367 54.840 0.001 0.000 0.924 168 L CB 0.062 42.124 42.059 0.005 0.000 1.137 168 L HN 0.546 nan 8.230 nan 0.000 0.457 169 G N -0.347 108.452 108.800 -0.001 0.000 2.213 169 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.226 169 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.226 169 G C 0.517 175.414 174.900 -0.005 0.000 0.992 169 G CA -0.094 45.009 45.100 0.004 0.000 0.632 169 G HN 0.471 nan 8.290 nan 0.000 0.511 170 A N -0.054 122.753 122.820 -0.022 0.000 2.448 170 A HA 0.610 4.929 4.320 -0.001 0.000 0.239 170 A C 0.429 178.052 177.584 0.065 0.000 1.080 170 A CA 0.755 52.781 52.037 -0.017 0.000 0.779 170 A CB 0.245 19.232 19.000 -0.021 0.000 1.026 170 A HN 0.534 nan 8.150 nan 0.000 0.499 171 Q N 0.034 119.921 119.800 0.145 0.000 2.341 171 Q HA 0.432 4.772 4.340 -0.001 0.000 0.268 171 Q C -1.309 174.931 176.000 0.400 0.000 1.013 171 Q CA -0.505 55.462 55.803 0.272 0.000 0.798 171 Q CB 1.623 30.596 28.738 0.391 0.000 1.253 171 Q HN 0.805 nan 8.270 nan 0.000 0.457 172 C N 2.021 121.475 119.300 0.257 0.000 2.397 172 C HA 0.648 5.108 4.460 -0.001 0.000 0.343 172 C C 0.078 175.165 174.990 0.162 0.000 1.188 172 C CA -0.850 58.352 59.018 0.308 0.000 1.992 172 C CB 0.820 28.751 27.740 0.319 0.000 2.358 172 C HN 0.784 nan 8.230 nan 0.000 0.518 173 R N 1.035 121.664 120.500 0.214 0.000 2.625 173 R HA 0.238 4.578 4.340 -0.001 0.000 0.286 173 R C -1.356 175.066 176.300 0.205 0.000 1.406 173 R CA -0.167 55.994 56.100 0.102 0.000 1.052 173 R CB 1.060 31.223 30.300 -0.229 0.000 1.203 173 R HN 0.767 nan 8.270 nan 0.000 0.502 174 W N 1.422 122.775 121.300 0.088 0.000 2.516 174 W HA 0.489 5.148 4.660 -0.000 0.000 0.343 174 W C -0.074 176.512 176.519 0.112 0.000 1.094 174 W CA -0.200 57.188 57.345 0.071 0.000 1.250 174 W CB 2.392 31.867 29.460 0.025 0.000 1.308 174 W HN 0.334 nan 8.180 nan 0.000 0.588 175 S N 1.427 117.112 115.700 -0.024 0.000 2.627 175 S HA 0.770 5.240 4.470 -0.001 0.000 0.283 175 S C -1.171 173.451 174.600 0.037 0.000 1.127 175 S CA -0.564 57.627 58.200 -0.015 0.000 0.863 175 S CB 1.430 64.509 63.200 -0.202 0.000 1.121 175 S HN 0.519 nan 8.310 nan 0.000 0.479 176 A N 0.972 123.803 122.820 0.019 0.000 2.301 176 A HA 0.469 4.788 4.320 -0.001 0.000 0.312 176 A C 1.289 178.888 177.584 0.024 0.000 1.182 176 A CA -0.360 51.697 52.037 0.034 0.000 0.826 176 A CB -0.317 18.683 19.000 -0.000 0.000 1.134 176 A HN 1.450 nan 8.150 nan 0.000 0.501 177 C N 1.409 120.673 119.300 -0.060 0.000 2.562 177 C HA 0.252 4.711 4.460 -0.001 0.000 0.266 177 C C 0.564 175.464 174.990 -0.149 0.000 1.382 177 C CA -0.439 58.540 59.018 -0.066 0.000 1.742 177 C CB -1.457 26.157 27.740 -0.209 0.000 1.812 177 C HN 0.742 nan 8.230 nan 0.000 0.559 178 N N 0.866 119.460 118.700 -0.177 0.000 2.229 178 N HA 0.426 5.166 4.740 -0.001 0.000 0.298 178 N C 0.368 175.674 175.510 -0.341 0.000 1.114 178 N CA -0.404 52.492 53.050 -0.257 0.000 0.776 178 N CB 1.797 40.303 38.487 0.032 0.000 1.501 178 N HN 0.438 nan 8.380 nan 0.000 0.474 179 I N -0.540 119.668 120.570 -0.603 0.000 3.564 179 I HA 0.117 4.286 4.170 -0.001 0.000 0.294 179 I C 0.044 175.823 176.117 -0.563 0.000 1.289 179 I CA 0.531 61.435 61.300 -0.660 0.000 1.325 179 I CB -0.166 37.337 38.000 -0.828 0.000 1.039 179 I HN 0.439 nan 8.210 nan 0.000 0.474 180 Y N 0.446 120.699 120.300 -0.077 0.000 2.494 180 Y HA 0.123 4.673 4.550 -0.001 0.000 0.271 180 Y C 2.705 178.609 175.900 0.007 0.000 1.113 180 Y CA 0.271 58.356 58.100 -0.026 0.000 1.240 180 Y CB 0.084 38.530 38.460 -0.023 0.000 1.268 180 Y HN 0.188 nan 8.280 nan 0.000 0.510 181 S N -0.255 115.549 115.700 0.174 0.000 2.474 181 S HA -0.051 4.418 4.470 -0.001 0.000 0.235 181 S C 0.752 175.426 174.600 0.123 0.000 0.997 181 S CA 0.407 58.699 58.200 0.153 0.000 0.949 181 S CB -0.947 62.439 63.200 0.310 0.000 0.766 181 S HN 0.145 nan 8.310 nan 0.000 0.517 182 T N 3.981 118.599 114.554 0.105 0.000 2.817 182 T HA 0.163 4.512 4.350 -0.001 0.000 0.295 182 T C -0.293 174.467 174.700 0.100 0.000 0.958 182 T CA -0.180 61.979 62.100 0.098 0.000 1.157 182 T CB 0.555 69.469 68.868 0.076 0.000 0.898 182 T HN 0.293 nan 8.240 nan 0.000 0.536 183 Q N 3.755 123.606 119.800 0.084 0.000 2.423 183 Q HA 0.211 4.551 4.340 -0.001 0.000 0.235 183 Q C 1.072 177.125 176.000 0.088 0.000 1.100 183 Q CA -0.323 55.527 55.803 0.078 0.000 0.908 183 Q CB 0.383 29.149 28.738 0.047 0.000 1.312 183 Q HN 0.524 nan 8.270 nan 0.000 0.497 184 N N 2.100 120.872 118.700 0.120 0.000 2.094 184 N HA -0.214 4.525 4.740 -0.001 0.000 0.191 184 N C 0.846 176.419 175.510 0.105 0.000 1.023 184 N CA 1.489 54.620 53.050 0.135 0.000 0.857 184 N CB 0.434 39.013 38.487 0.153 0.000 1.013 184 N HN 0.477 nan 8.380 nan 0.000 0.426 185 E N 0.369 120.642 120.200 0.122 0.000 2.070 185 E HA -0.167 4.182 4.350 -0.001 0.000 0.197 185 E C 2.141 178.755 176.600 0.024 0.000 1.004 185 E CA 1.333 57.813 56.400 0.133 0.000 0.805 185 E CB -0.555 29.293 29.700 0.248 0.000 0.744 185 E HN 0.434 nan 8.360 nan 0.000 0.451 186 V N -1.094 118.811 119.914 -0.016 0.000 2.453 186 V HA -0.043 4.077 4.120 -0.001 0.000 0.247 186 V C 2.188 178.244 176.094 -0.065 0.000 1.048 186 V CA 1.596 63.855 62.300 -0.067 0.000 1.049 186 V CB -0.830 30.945 31.823 -0.081 0.000 0.672 186 V HN 0.233 nan 8.190 nan 0.000 0.457 187 A N 0.709 123.517 122.820 -0.020 0.000 1.978 187 A HA -0.007 4.313 4.320 -0.001 0.000 0.220 187 A C 2.475 180.018 177.584 -0.068 0.000 1.170 187 A CA 2.579 54.607 52.037 -0.015 0.000 0.636 187 A CB -1.015 18.028 19.000 0.071 0.000 0.810 187 A HN 1.030 nan 8.150 nan 0.000 0.448 188 A N -0.211 122.576 122.820 -0.056 0.000 1.854 188 A HA 0.249 4.568 4.320 -0.001 0.000 0.214 188 A C 2.542 180.024 177.584 -0.169 0.000 1.192 188 A CA 1.875 53.846 52.037 -0.111 0.000 0.611 188 A CB -1.190 17.788 19.000 -0.037 0.000 0.832 188 A HN 1.116 nan 8.150 nan 0.000 0.442 189 A N -0.233 122.514 122.820 -0.121 0.000 1.948 189 A HA -0.119 4.201 4.320 -0.001 0.000 0.220 189 A C 2.180 179.666 177.584 -0.163 0.000 1.177 189 A CA 1.699 53.658 52.037 -0.131 0.000 0.636 189 A CB -0.665 18.265 19.000 -0.117 0.000 0.815 189 A HN 0.489 nan 8.150 nan 0.000 0.449 190 L N -1.139 119.979 121.223 -0.175 0.000 2.027 190 L HA -0.141 4.199 4.340 -0.001 0.000 0.206 190 L C 3.117 179.844 176.870 -0.239 0.000 1.074 190 L CA 0.999 55.725 54.840 -0.189 0.000 0.745 190 L CB -0.588 41.361 42.059 -0.182 0.000 0.898 190 L HN 0.420 nan 8.230 nan 0.000 0.433 191 A N 0.211 122.825 122.820 -0.343 0.000 1.902 191 A HA -0.259 4.061 4.320 -0.001 0.000 0.217 191 A C 2.197 179.434 177.584 -0.577 0.000 1.181 191 A CA 1.974 53.644 52.037 -0.612 0.000 0.623 191 A CB -0.492 17.851 19.000 -1.094 0.000 0.818 191 A HN 0.425 nan 8.150 nan 0.000 0.443 192 E N 0.537 120.478 120.200 -0.431 0.000 2.150 192 E HA -0.016 4.334 4.350 -0.001 0.000 0.193 192 E C 1.759 178.257 176.600 -0.170 0.000 0.985 192 E CA 1.515 57.756 56.400 -0.265 0.000 0.814 192 E CB -0.486 29.099 29.700 -0.192 0.000 0.752 192 E HN 0.446 nan 8.360 nan 0.000 0.466 193 A N -0.691 122.030 122.820 -0.164 0.000 2.119 193 A HA 0.292 4.611 4.320 -0.001 0.000 0.217 193 A C 1.958 179.484 177.584 -0.097 0.000 1.153 193 A CA 1.303 53.270 52.037 -0.117 0.000 0.692 193 A CB -0.514 18.414 19.000 -0.120 0.000 0.799 193 A HN 0.618 nan 8.150 nan 0.000 0.458 194 G N -2.403 106.329 108.800 -0.114 0.000 2.231 194 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.206 194 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.206 194 G C 0.199 175.059 174.900 -0.066 0.000 0.996 194 G CA -0.075 44.984 45.100 -0.069 0.000 0.645 194 G HN 0.710 nan 8.290 nan 0.000 0.498 195 V N 1.843 121.698 119.914 -0.098 0.000 2.655 195 V HA 0.452 4.572 4.120 -0.001 0.000 0.300 195 V C 1.277 177.312 176.094 -0.099 0.000 1.044 195 V CA 0.619 62.870 62.300 -0.082 0.000 1.095 195 V CB 1.410 33.166 31.823 -0.111 0.000 0.952 195 V HN 1.189 nan 8.190 nan 0.000 0.485 196 A N 5.571 128.348 122.820 -0.072 0.000 3.004 196 A HA 0.445 4.765 4.320 -0.001 0.000 0.286 196 A C -0.126 177.303 177.584 -0.258 0.000 1.632 196 A CA -0.050 51.888 52.037 -0.164 0.000 1.339 196 A CB -0.147 18.828 19.000 -0.043 0.000 1.136 196 A HN 0.745 nan 8.150 nan 0.000 0.577 197 V N 2.570 122.304 119.914 -0.301 0.000 2.509 197 V HA 0.625 4.745 4.120 -0.001 0.000 0.284 197 V C -0.890 175.000 176.094 -0.339 0.000 1.047 197 V CA -0.337 61.883 62.300 -0.132 0.000 0.952 197 V CB 0.780 32.582 31.823 -0.035 0.000 0.988 197 V HN 0.586 nan 8.190 nan 0.000 0.469 198 F N 6.124 126.206 119.950 0.220 0.000 2.622 198 F HA 0.807 5.333 4.527 -0.001 0.000 0.338 198 F C 0.267 176.217 175.800 0.250 0.000 1.334 198 F CA 0.125 58.289 58.000 0.275 0.000 1.179 198 F CB 1.155 40.242 39.000 0.145 0.000 1.471 198 F HN 0.717 nan 8.300 nan 0.000 0.576 199 A N 1.425 124.494 122.820 0.415 0.000 2.608 199 A HA 0.849 5.168 4.320 -0.001 0.000 0.292 199 A C -2.092 175.723 177.584 0.386 0.000 1.066 199 A CA -0.779 51.364 52.037 0.177 0.000 0.676 199 A CB 1.276 20.333 19.000 0.095 0.000 1.277 199 A HN 0.622 nan 8.150 nan 0.000 0.413 200 W N 0.688 122.062 121.300 0.125 0.000 3.059 200 W HA 0.689 5.348 4.660 -0.001 0.000 0.329 200 W C -0.970 175.599 176.519 0.083 0.000 1.246 200 W CA -0.698 56.704 57.345 0.096 0.000 1.190 200 W CB 0.931 30.443 29.460 0.087 0.000 1.423 200 W HN 0.744 nan 8.180 nan 0.000 0.571 201 K N 1.496 122.052 120.400 0.261 0.000 2.270 201 K HA 0.466 4.786 4.320 -0.001 0.000 0.276 201 K C 0.676 177.433 176.600 0.262 0.000 1.023 201 K CA 0.590 56.981 56.287 0.175 0.000 0.955 201 K CB 0.614 33.220 32.500 0.177 0.000 0.975 201 K HN 1.531 nan 8.250 nan 0.000 0.471 202 G N 3.007 111.905 108.800 0.163 0.000 2.370 202 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.268 202 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.268 202 G C -0.446 174.561 174.900 0.178 0.000 1.122 202 G CA -0.029 45.189 45.100 0.197 0.000 0.963 202 G HN 0.693 nan 8.290 nan 0.000 0.500 203 E N 0.169 120.332 120.200 -0.060 0.000 2.319 203 E HA 0.613 4.962 4.350 -0.001 0.000 0.268 203 E C 1.042 177.602 176.600 -0.067 0.000 1.050 203 E CA 0.110 56.453 56.400 -0.095 0.000 0.878 203 E CB 0.894 30.360 29.700 -0.392 0.000 1.066 203 E HN 0.543 nan 8.360 nan 0.000 0.406 204 S N 1.085 116.801 115.700 0.027 0.000 2.707 204 S HA 0.186 4.655 4.470 -0.001 0.000 0.276 204 S C 0.823 175.435 174.600 0.020 0.000 1.179 204 S CA -0.659 57.558 58.200 0.028 0.000 0.992 204 S CB 1.264 64.514 63.200 0.082 0.000 1.030 204 S HN 0.582 nan 8.310 nan 0.000 0.554 205 E N 0.329 120.563 120.200 0.057 0.000 2.150 205 E HA -0.141 4.208 4.350 -0.001 0.000 0.193 205 E C 0.857 177.635 176.600 0.297 0.000 0.985 205 E CA 1.393 57.880 56.400 0.145 0.000 0.814 205 E CB -0.177 29.633 29.700 0.183 0.000 0.752 205 E HN 0.654 nan 8.360 nan 0.000 0.466 206 D N 0.520 121.063 120.400 0.239 0.000 2.149 206 D HA -0.110 4.529 4.640 -0.001 0.000 0.201 206 D C 1.350 177.802 176.300 0.253 0.000 0.972 206 D CA 0.778 54.937 54.000 0.266 0.000 0.835 206 D CB -0.092 40.819 40.800 0.184 0.000 0.966 206 D HN 0.058 nan 8.370 nan 0.000 0.476 207 D N -0.210 120.306 120.400 0.193 0.000 2.144 207 D HA -0.134 4.505 4.640 -0.001 0.000 0.200 207 D C 1.737 178.129 176.300 0.153 0.000 0.978 207 D CA 0.382 54.509 54.000 0.212 0.000 0.833 207 D CB -0.336 40.603 40.800 0.232 0.000 0.961 207 D HN 0.160 nan 8.370 nan 0.000 0.470 208 F N 0.000 119.848 119.950 -0.170 0.000 2.126 208 F HA -0.179 4.348 4.527 -0.001 0.000 0.299 208 F C 1.675 177.172 175.800 -0.504 0.000 1.096 208 F CA 1.329 59.072 58.000 -0.429 0.000 1.255 208 F CB -0.539 38.096 39.000 -0.607 0.000 0.997 208 F HN -0.020 nan 8.300 nan 0.000 0.479 209 W N -2.004 119.120 121.300 -0.294 0.000 3.003 209 W HA 0.015 4.675 4.660 -0.000 0.000 0.257 209 W C 1.975 178.207 176.519 -0.478 0.000 1.308 209 W CA 0.138 57.119 57.345 -0.606 0.000 1.529 209 W CB -0.823 28.370 29.460 -0.446 0.000 1.115 209 W HN 0.202 nan 8.180 nan 0.000 0.659 210 W N 0.094 121.313 121.300 -0.136 0.000 2.407 210 W HA -0.179 4.481 4.660 -0.001 0.000 0.305 210 W C 2.003 178.430 176.519 -0.154 0.000 1.196 210 W CA 1.862 59.163 57.345 -0.073 0.000 1.311 210 W CB -0.699 28.786 29.460 0.042 0.000 1.135 210 W HN -0.249 nan 8.180 nan 0.000 0.514 211 C N 0.241 119.499 119.300 -0.070 0.000 2.453 211 C HA -0.146 4.314 4.460 -0.001 0.000 0.277 211 C C 2.692 177.423 174.990 -0.432 0.000 1.262 211 C CA 1.046 59.927 59.018 -0.228 0.000 1.718 211 C CB -1.467 26.266 27.740 -0.012 0.000 2.031 211 C HN 0.351 nan 8.230 nan 0.000 0.480 212 I N 1.255 121.513 120.570 -0.520 0.000 2.127 212 I HA -0.257 3.913 4.170 -0.001 0.000 0.241 212 I C 2.292 178.115 176.117 -0.490 0.000 1.075 212 I CA 2.243 63.200 61.300 -0.572 0.000 1.334 212 I CB -0.483 37.028 38.000 -0.816 0.000 1.040 212 I HN 0.345 nan 8.210 nan 0.000 0.405 213 D N 0.191 120.272 120.400 -0.533 0.000 2.144 213 D HA -0.175 4.464 4.640 -0.001 0.000 0.199 213 D C 2.313 178.432 176.300 -0.301 0.000 0.984 213 D CA 0.933 54.834 54.000 -0.165 0.000 0.834 213 D CB 0.126 40.941 40.800 0.026 0.000 0.955 213 D HN -0.029 nan 8.370 nan 0.000 0.465 214 R N -0.078 120.031 120.500 -0.651 0.000 2.105 214 R HA -0.082 4.258 4.340 -0.001 0.000 0.239 214 R C 2.362 178.229 176.300 -0.722 0.000 1.135 214 R CA 0.608 56.176 56.100 -0.887 0.000 0.967 214 R CB -1.246 28.156 30.300 -1.496 0.000 0.861 214 R HN 0.375 nan 8.270 nan 0.000 0.442 215 C N -0.280 118.705 119.300 -0.525 0.000 2.432 215 C HA -0.059 4.400 4.460 -0.001 0.000 0.277 215 C C 2.812 177.704 174.990 -0.163 0.000 1.249 215 C CA 0.674 59.513 59.018 -0.298 0.000 1.725 215 C CB -0.786 26.837 27.740 -0.196 0.000 2.028 215 C HN 0.217 nan 8.230 nan 0.000 0.477 216 V N 2.474 122.302 119.914 -0.143 0.000 2.244 216 V HA -0.073 4.047 4.120 -0.001 0.000 0.244 216 V C 0.877 176.850 176.094 -0.202 0.000 1.042 216 V CA 1.919 64.124 62.300 -0.159 0.000 1.006 216 V CB -0.863 30.803 31.823 -0.261 0.000 0.641 216 V HN 0.745 nan 8.190 nan 0.000 0.446 217 N N 0.753 119.328 118.700 -0.208 0.000 2.399 217 N HA 0.557 5.297 4.740 -0.001 0.000 0.295 217 N C -0.956 174.519 175.510 -0.058 0.000 1.048 217 N CA -0.369 52.626 53.050 -0.093 0.000 0.886 217 N CB 2.548 41.060 38.487 0.042 0.000 1.185 217 N HN 0.394 nan 8.380 nan 0.000 0.487 218 M N 0.749 120.366 119.600 0.029 0.000 2.694 218 M HA 0.108 4.588 4.480 -0.001 0.000 0.276 218 M C -1.976 174.383 176.300 0.098 0.000 1.167 218 M CA -0.669 54.648 55.300 0.027 0.000 0.849 218 M CB 2.121 34.702 32.600 -0.033 0.000 1.705 218 M HN 0.619 nan 8.290 nan 0.000 0.504 219 D N 1.277 121.723 120.400 0.076 0.000 2.382 219 D HA 0.418 5.058 4.640 -0.001 0.000 0.259 219 D C 1.116 177.488 176.300 0.120 0.000 1.224 219 D CA 2.300 56.350 54.000 0.083 0.000 0.894 219 D CB 0.421 41.258 40.800 0.060 0.000 1.127 219 D HN 0.834 nan 8.370 nan 0.000 0.487 220 G N 4.062 112.931 108.800 0.115 0.000 2.153 220 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.252 220 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.252 220 G C -0.129 174.886 174.900 0.191 0.000 0.994 220 G CA 0.148 45.321 45.100 0.121 0.000 0.698 220 G HN 0.534 nan 8.290 nan 0.000 0.521 221 W N 0.649 121.946 121.300 -0.006 0.000 2.532 221 W HA 0.729 5.389 4.660 -0.001 0.000 0.321 221 W C -0.819 175.679 176.519 -0.035 0.000 1.037 221 W CA -0.788 56.549 57.345 -0.014 0.000 1.220 221 W CB 1.473 30.924 29.460 -0.015 0.000 1.361 221 W HN 0.134 nan 8.180 nan 0.000 0.468 222 Q N 3.878 123.351 119.800 -0.544 0.000 2.275 222 Q HA 0.463 4.803 4.340 -0.001 0.000 0.266 222 Q C -0.264 175.307 176.000 -0.714 0.000 1.002 222 Q CA -0.395 55.139 55.803 -0.448 0.000 0.761 222 Q CB 2.173 30.769 28.738 -0.236 0.000 1.255 222 Q HN 0.464 nan 8.270 nan 0.000 0.446 223 A N 2.602 125.129 122.820 -0.488 0.000 2.450 223 A HA 0.195 4.514 4.320 -0.001 0.000 0.255 223 A C 0.194 177.643 177.584 -0.226 0.000 1.096 223 A CA -0.069 51.764 52.037 -0.340 0.000 0.778 223 A CB 0.254 19.210 19.000 -0.072 0.000 1.031 223 A HN 0.965 nan 8.150 nan 0.000 0.494 224 N N 0.998 119.579 118.700 -0.198 0.000 2.278 224 N HA 0.067 4.806 4.740 -0.001 0.000 0.181 224 N C -0.136 175.347 175.510 -0.046 0.000 1.023 224 N CA 0.712 53.708 53.050 -0.090 0.000 0.862 224 N CB -0.005 38.455 38.487 -0.046 0.000 1.003 224 N HN 0.605 nan 8.380 nan 0.000 0.431 225 M N 0.877 120.449 119.600 -0.047 0.000 2.572 225 M HA 0.456 4.936 4.480 -0.001 0.000 0.299 225 M C -1.050 175.232 176.300 -0.030 0.000 1.205 225 M CA -0.486 54.796 55.300 -0.029 0.000 0.876 225 M CB 2.389 34.980 32.600 -0.015 0.000 1.728 225 M HN -0.127 nan 8.290 nan 0.000 0.458 226 I N 2.667 123.215 120.570 -0.036 0.000 2.418 226 I HA 0.394 4.564 4.170 -0.001 0.000 0.287 226 I C -1.101 174.985 176.117 -0.051 0.000 1.008 226 I CA -0.761 60.513 61.300 -0.043 0.000 1.104 226 I CB 2.064 40.061 38.000 -0.005 0.000 1.264 226 I HN 0.460 nan 8.210 nan 0.000 0.438 227 L N 6.981 128.142 121.223 -0.103 0.000 2.295 227 L HA 0.567 4.906 4.340 -0.001 0.000 0.281 227 L C -0.958 175.844 176.870 -0.113 0.000 1.018 227 L CA 0.226 55.023 54.840 -0.071 0.000 0.841 227 L CB 0.739 42.798 42.059 0.000 0.000 1.218 227 L HN 0.436 nan 8.230 nan 0.000 0.424 228 D N 2.262 122.636 120.400 -0.043 0.000 2.419 228 D HA 0.426 5.065 4.640 -0.001 0.000 0.234 228 D C -1.440 174.862 176.300 0.003 0.000 1.014 228 D CA -0.123 53.855 54.000 -0.036 0.000 0.919 228 D CB 2.273 43.074 40.800 0.001 0.000 1.366 228 D HN 0.524 nan 8.370 nan 0.000 0.490 229 D N 0.373 120.770 120.400 -0.005 0.000 2.429 229 D HA 0.494 5.133 4.640 -0.001 0.000 0.255 229 D C 0.428 176.727 176.300 -0.001 0.000 1.257 229 D CA -0.058 53.946 54.000 0.007 0.000 0.890 229 D CB -0.053 40.744 40.800 -0.005 0.000 1.267 229 D HN 0.502 nan 8.370 nan 0.000 0.521 230 G N 0.887 109.709 108.800 0.038 0.000 3.345 230 G HA2 0.154 4.113 3.960 -0.001 0.000 0.199 230 G HA3 0.154 4.113 3.960 -0.001 0.000 0.199 230 G C 1.107 176.060 174.900 0.088 0.000 1.057 230 G CA 0.421 45.556 45.100 0.059 0.000 0.865 230 G HN 1.356 nan 8.290 nan 0.000 0.449 231 G N 0.253 109.108 108.800 0.092 0.000 2.195 231 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.246 231 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.246 231 G C 0.829 175.848 174.900 0.198 0.000 0.984 231 G CA 1.240 46.415 45.100 0.125 0.000 0.633 231 G HN 0.577 nan 8.290 nan 0.000 0.525 232 D N 0.022 120.551 120.400 0.215 0.000 2.144 232 D HA -0.040 4.600 4.640 -0.001 0.000 0.199 232 D C 2.483 179.019 176.300 0.394 0.000 0.984 232 D CA 1.357 55.572 54.000 0.358 0.000 0.834 232 D CB -0.014 40.965 40.800 0.299 0.000 0.955 232 D HN 0.503 nan 8.370 nan 0.000 0.465 233 L N 0.630 121.968 121.223 0.192 0.000 2.109 233 L HA -0.090 4.250 4.340 -0.001 0.000 0.207 233 L C 2.156 179.212 176.870 0.311 0.000 1.086 233 L CA 1.436 56.386 54.840 0.184 0.000 0.760 233 L CB -0.505 41.552 42.059 -0.004 0.000 0.910 233 L HN -0.115 nan 8.230 nan 0.000 0.437 234 T N -1.749 112.967 114.554 0.269 0.000 2.737 234 T HA -0.237 4.112 4.350 -0.001 0.000 0.265 234 T C 1.770 176.664 174.700 0.322 0.000 1.038 234 T CA 1.758 64.042 62.100 0.307 0.000 1.144 234 T CB -0.478 68.534 68.868 0.240 0.000 0.866 234 T HN 0.538 nan 8.240 nan 0.000 0.434 235 H N -0.276 118.928 119.070 0.223 0.000 2.421 235 H HA -0.060 4.495 4.556 -0.001 0.000 0.298 235 H C 2.044 177.508 175.328 0.227 0.000 1.087 235 H CA 1.617 57.786 56.048 0.201 0.000 1.330 235 H CB -0.215 29.668 29.762 0.201 0.000 1.388 235 H HN 0.471 nan 8.280 nan 0.000 0.526 236 W N 0.425 121.828 121.300 0.172 0.000 2.378 236 W HA -0.163 4.497 4.660 -0.000 0.000 0.313 236 W C 1.666 178.246 176.519 0.101 0.000 1.197 236 W CA 1.730 59.138 57.345 0.105 0.000 1.304 236 W CB -0.426 29.170 29.460 0.227 0.000 1.148 236 W HN 0.107 nan 8.180 nan 0.000 0.494 237 V N 0.645 120.744 119.914 0.307 0.000 2.358 237 V HA -0.336 3.783 4.120 -0.001 0.000 0.246 237 V C 2.051 178.182 176.094 0.062 0.000 1.047 237 V CA 2.165 64.631 62.300 0.277 0.000 1.035 237 V CB -1.570 30.486 31.823 0.388 0.000 0.658 237 V HN 0.246 nan 8.190 nan 0.000 0.452 238 Y N 1.267 121.341 120.300 -0.376 0.000 2.165 238 Y HA -0.226 4.323 4.550 -0.001 0.000 0.286 238 Y C 2.379 177.918 175.900 -0.602 0.000 1.155 238 Y CA 1.903 59.403 58.100 -0.999 0.000 1.164 238 Y CB -0.060 37.731 38.460 -1.115 0.000 0.978 238 Y HN 0.167 nan 8.280 nan 0.000 0.513 239 K N -1.015 119.016 120.400 -0.615 0.000 2.244 239 K HA 0.010 4.330 4.320 -0.001 0.000 0.200 239 K C 2.006 178.238 176.600 -0.615 0.000 1.052 239 K CA 0.620 56.501 56.287 -0.677 0.000 0.980 239 K CB 0.150 32.274 32.500 -0.626 0.000 0.838 239 K HN -0.017 nan 8.250 nan 0.000 0.481 240 K N 0.078 120.049 120.400 -0.716 0.000 2.137 240 K HA 0.006 4.325 4.320 -0.001 0.000 0.202 240 K C -0.110 176.011 176.600 -0.798 0.000 1.052 240 K CA 1.044 56.782 56.287 -0.914 0.000 0.961 240 K CB 0.336 31.944 32.500 -1.487 0.000 0.741 240 K HN 0.030 nan 8.250 nan 0.000 0.452 241 Y N -0.521 119.587 120.300 -0.320 0.000 2.658 241 Y HA 0.279 4.829 4.550 -0.001 0.000 0.362 241 Y C -2.150 173.691 175.900 -0.099 0.000 1.017 241 Y CA -2.261 55.744 58.100 -0.158 0.000 1.134 241 Y CB 1.383 39.804 38.460 -0.065 0.000 1.144 241 Y HN 0.072 nan 8.280 nan 0.000 0.655 242 P HA -0.123 nan 4.420 nan 0.000 0.220 242 P C 1.021 178.378 177.300 0.094 0.000 1.148 242 P CA 1.394 64.470 63.100 -0.040 0.000 0.803 242 P CB 0.463 32.061 31.700 -0.170 0.000 0.782 243 N N -0.843 117.897 118.700 0.067 0.000 2.270 243 N HA -0.066 4.673 4.740 -0.001 0.000 0.181 243 N C 1.645 177.206 175.510 0.085 0.000 1.016 243 N CA 0.891 53.980 53.050 0.065 0.000 0.870 243 N CB -0.773 37.737 38.487 0.039 0.000 0.979 243 N HN 0.061 nan 8.380 nan 0.000 0.431 244 V N 0.685 120.673 119.914 0.123 0.000 2.407 244 V HA -0.120 3.999 4.120 -0.001 0.000 0.245 244 V C 1.954 178.111 176.094 0.105 0.000 1.041 244 V CA 0.860 63.210 62.300 0.083 0.000 1.040 244 V CB -0.629 31.226 31.823 0.054 0.000 0.671 244 V HN 0.093 nan 8.190 nan 0.000 0.455 245 F N 2.363 122.333 119.950 0.034 0.000 2.126 245 F HA -0.254 4.273 4.527 -0.001 0.000 0.299 245 F C 2.477 178.303 175.800 0.043 0.000 1.096 245 F CA 2.279 60.311 58.000 0.053 0.000 1.255 245 F CB -0.211 38.843 39.000 0.091 0.000 0.997 245 F HN 0.205 nan 8.300 nan 0.000 0.479 246 K N -0.096 120.382 120.400 0.130 0.000 2.283 246 K HA -0.111 4.208 4.320 -0.001 0.000 0.202 246 K C 1.509 178.086 176.600 -0.037 0.000 1.048 246 K CA 1.478 57.788 56.287 0.040 0.000 0.948 246 K CB -0.345 32.206 32.500 0.086 0.000 0.742 246 K HN 0.242 nan 8.250 nan 0.000 0.458 247 K N 0.526 120.903 120.400 -0.039 0.000 2.374 247 K HA 0.209 4.528 4.320 -0.001 0.000 0.196 247 K C -0.185 176.366 176.600 -0.082 0.000 1.023 247 K CA -0.218 56.038 56.287 -0.051 0.000 1.103 247 K CB 0.259 32.738 32.500 -0.036 0.000 0.848 247 K HN 0.066 nan 8.250 nan 0.000 0.528 248 I N 1.629 122.121 120.570 -0.129 0.000 2.471 248 I HA 0.009 4.178 4.170 -0.001 0.000 0.286 248 I C 1.388 177.433 176.117 -0.119 0.000 1.079 248 I CA 0.053 61.270 61.300 -0.138 0.000 1.398 248 I CB 0.873 38.756 38.000 -0.195 0.000 1.403 248 I HN 0.010 nan 8.210 nan 0.000 0.530 249 R N 4.163 124.627 120.500 -0.060 0.000 2.237 249 R HA 0.105 4.445 4.340 -0.001 0.000 0.219 249 R C 0.570 176.848 176.300 -0.037 0.000 1.080 249 R CA 0.436 56.519 56.100 -0.029 0.000 0.995 249 R CB -0.048 30.274 30.300 0.037 0.000 0.875 249 R HN 0.873 nan 8.270 nan 0.000 0.462 250 G N 0.229 108.993 108.800 -0.060 0.000 2.405 250 G HA2 0.279 4.239 3.960 -0.001 0.000 0.303 250 G HA3 0.279 4.239 3.960 -0.001 0.000 0.303 250 G C -1.342 173.513 174.900 -0.075 0.000 1.644 250 G CA -0.916 44.140 45.100 -0.073 0.000 0.899 250 G HN -0.014 nan 8.290 nan 0.000 0.667 251 I N 1.109 121.627 120.570 -0.086 0.000 2.354 251 I HA 0.487 4.657 4.170 -0.001 0.000 0.292 251 I C -0.186 175.901 176.117 -0.051 0.000 0.989 251 I CA -1.209 60.053 61.300 -0.063 0.000 1.188 251 I CB 2.095 40.060 38.000 -0.060 0.000 1.342 251 I HN 0.176 nan 8.210 nan 0.000 0.457 252 V N 5.183 125.080 119.914 -0.029 0.000 2.326 252 V HA 0.327 4.447 4.120 -0.001 0.000 0.281 252 V C -0.286 175.809 176.094 0.001 0.000 1.015 252 V CA -0.499 61.792 62.300 -0.014 0.000 0.823 252 V CB 1.324 33.148 31.823 0.002 0.000 1.009 252 V HN 0.673 nan 8.190 nan 0.000 0.436 253 E N 2.979 123.180 120.200 0.002 0.000 2.171 253 E HA 0.380 4.730 4.350 -0.001 0.000 0.271 253 E C 0.565 177.187 176.600 0.038 0.000 0.916 253 E CA -0.317 56.094 56.400 0.018 0.000 0.774 253 E CB 1.958 31.665 29.700 0.011 0.000 1.128 253 E HN 0.614 nan 8.360 nan 0.000 0.403 254 E N 1.916 122.147 120.200 0.052 0.000 2.075 254 E HA 0.093 4.442 4.350 -0.001 0.000 0.190 254 E C -0.093 176.555 176.600 0.080 0.000 0.969 254 E CA 0.269 56.710 56.400 0.069 0.000 0.815 254 E CB 0.306 30.052 29.700 0.076 0.000 0.776 254 E HN 0.489 nan 8.360 nan 0.000 0.457 255 S N 0.222 115.969 115.700 0.078 0.000 2.579 255 S HA -0.003 4.467 4.470 -0.001 0.000 0.275 255 S C 1.294 175.953 174.600 0.099 0.000 1.345 255 S CA -0.563 57.690 58.200 0.088 0.000 1.031 255 S CB 1.721 64.969 63.200 0.080 0.000 0.892 255 S HN 0.027 nan 8.310 nan 0.000 0.529 256 V N 2.570 122.545 119.914 0.102 0.000 2.270 256 V HA -0.181 3.939 4.120 -0.001 0.000 0.245 256 V C 2.759 178.930 176.094 0.127 0.000 1.043 256 V CA 2.326 64.690 62.300 0.107 0.000 1.014 256 V CB -1.352 30.520 31.823 0.081 0.000 0.645 256 V HN 1.107 nan 8.190 nan 0.000 0.447 257 T N -1.570 113.051 114.554 0.112 0.000 2.904 257 T HA -0.048 4.302 4.350 -0.001 0.000 0.267 257 T C 1.958 176.746 174.700 0.147 0.000 1.059 257 T CA 1.359 63.537 62.100 0.129 0.000 1.137 257 T CB -0.696 68.234 68.868 0.104 0.000 0.879 257 T HN 0.465 nan 8.240 nan 0.000 0.467 258 G N 0.825 109.694 108.800 0.116 0.000 2.402 258 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.216 258 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.216 258 G C 1.631 176.581 174.900 0.083 0.000 1.162 258 G CA 0.752 45.909 45.100 0.095 0.000 0.777 258 G HN 0.457 nan 8.290 nan 0.000 0.539 259 V N 0.138 120.114 119.914 0.104 0.000 2.453 259 V HA -0.115 4.004 4.120 -0.001 0.000 0.247 259 V C 2.392 178.599 176.094 0.188 0.000 1.048 259 V CA 2.183 64.537 62.300 0.089 0.000 1.049 259 V CB -0.371 31.540 31.823 0.146 0.000 0.672 259 V HN 0.595 nan 8.190 nan 0.000 0.457 260 H N 0.020 119.191 119.070 0.168 0.000 2.423 260 H HA -0.080 4.475 4.556 -0.001 0.000 0.297 260 H C 2.428 177.830 175.328 0.122 0.000 1.075 260 H CA 1.788 57.947 56.048 0.185 0.000 1.342 260 H CB 0.014 29.836 29.762 0.099 0.000 1.395 260 H HN 0.199 nan 8.280 nan 0.000 0.530 261 R N -0.269 120.283 120.500 0.087 0.000 2.081 261 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 261 R C 2.209 178.477 176.300 -0.054 0.000 1.131 261 R CA 1.458 57.564 56.100 0.011 0.000 0.960 261 R CB -0.163 30.164 30.300 0.044 0.000 0.856 261 R HN 0.358 nan 8.270 nan 0.000 0.436 262 L N -0.865 120.323 121.223 -0.058 0.000 2.056 262 L HA -0.190 4.150 4.340 -0.001 0.000 0.207 262 L C 2.032 178.804 176.870 -0.164 0.000 1.078 262 L CA 1.190 55.954 54.840 -0.127 0.000 0.749 262 L CB -0.403 41.543 42.059 -0.188 0.000 0.901 262 L HN 0.226 nan 8.230 nan 0.000 0.433 263 Y N -0.294 119.935 120.300 -0.117 0.000 2.352 263 Y HA -0.210 4.339 4.550 -0.001 0.000 0.292 263 Y C 2.739 178.528 175.900 -0.186 0.000 1.136 263 Y CA 1.019 59.031 58.100 -0.147 0.000 1.227 263 Y CB -0.259 38.111 38.460 -0.151 0.000 0.991 263 Y HN 0.230 nan 8.280 nan 0.000 0.545 264 Q N -0.122 119.618 119.800 -0.100 0.000 2.123 264 Q HA -0.127 4.213 4.340 -0.001 0.000 0.199 264 Q C 2.063 178.028 176.000 -0.057 0.000 0.966 264 Q CA 1.029 56.760 55.803 -0.120 0.000 0.845 264 Q CB -0.116 28.531 28.738 -0.151 0.000 0.907 264 Q HN 0.492 nan 8.270 nan 0.000 0.439 265 L N -0.018 121.166 121.223 -0.065 0.000 2.083 265 L HA -0.069 4.270 4.340 -0.001 0.000 0.209 265 L C 1.396 178.258 176.870 -0.015 0.000 1.083 265 L CA 0.168 54.977 54.840 -0.052 0.000 0.752 265 L CB -0.269 41.733 42.059 -0.095 0.000 0.899 265 L HN -0.032 nan 8.230 nan 0.000 0.433 266 S N -0.482 115.208 115.700 -0.016 0.000 2.564 266 S HA 0.342 4.812 4.470 -0.001 0.000 0.278 266 S C 0.960 175.569 174.600 0.014 0.000 1.333 266 S CA 0.689 58.891 58.200 0.003 0.000 1.048 266 S CB 1.109 64.311 63.200 0.002 0.000 0.900 266 S HN 0.331 nan 8.310 nan 0.000 0.505 267 K N 0.054 120.464 120.400 0.017 0.000 3.587 267 K HA -0.199 4.121 4.320 -0.001 0.000 0.294 267 K C 0.887 177.496 176.600 0.015 0.000 1.279 267 K CA 2.147 58.444 56.287 0.015 0.000 1.004 267 K CB -2.367 30.140 32.500 0.012 0.000 1.276 267 K HN 1.293 nan 8.250 nan 0.000 0.459 268 A N -0.903 121.927 122.820 0.016 0.000 2.419 268 A HA 0.599 4.918 4.320 -0.001 0.000 0.233 268 A C 2.369 179.971 177.584 0.031 0.000 1.217 268 A CA 1.391 53.441 52.037 0.020 0.000 0.944 268 A CB 0.053 19.063 19.000 0.016 0.000 1.025 268 A HN 2.362 nan 8.150 nan 0.000 0.524 269 G N -1.284 107.535 108.800 0.033 0.000 2.225 269 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.267 269 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.267 269 G C 0.868 175.809 174.900 0.068 0.000 1.024 269 G CA 1.362 46.489 45.100 0.045 0.000 0.784 269 G HN 1.291 nan 8.290 nan 0.000 0.507 270 K N -1.259 119.184 120.400 0.072 0.000 2.361 270 K HA 0.677 4.997 4.320 -0.001 0.000 0.194 270 K C 1.042 177.737 176.600 0.158 0.000 1.032 270 K CA 0.959 57.322 56.287 0.125 0.000 1.048 270 K CB 0.336 32.905 32.500 0.115 0.000 0.842 270 K HN 0.911 nan 8.250 nan 0.000 0.526 271 L N 1.928 123.212 121.223 0.101 0.000 2.295 271 L HA 0.241 4.580 4.340 -0.001 0.000 0.288 271 L C 1.111 178.048 176.870 0.113 0.000 1.079 271 L CA -0.617 54.294 54.840 0.117 0.000 0.830 271 L CB 0.743 42.821 42.059 0.032 0.000 1.200 271 L HN 0.402 nan 8.230 nan 0.000 0.438 272 C N 2.373 121.763 119.300 0.150 0.000 2.906 272 C HA 0.484 4.944 4.460 -0.001 0.000 0.274 272 C C 0.544 175.536 174.990 0.004 0.000 1.257 272 C CA -0.462 58.609 59.018 0.089 0.000 1.695 272 C CB -0.820 27.000 27.740 0.132 0.000 1.958 272 C HN 0.534 nan 8.230 nan 0.000 0.619 273 V N 2.318 122.196 119.914 -0.061 0.000 2.680 273 V HA 0.715 4.835 4.120 -0.001 0.000 0.309 273 V C -2.689 173.376 176.094 -0.048 0.000 1.052 273 V CA -2.103 60.124 62.300 -0.122 0.000 0.908 273 V CB 2.371 33.989 31.823 -0.341 0.000 1.001 273 V HN 0.119 nan 8.190 nan 0.000 0.431 274 P HA 0.383 nan 4.420 nan 0.000 0.271 274 P C -0.914 176.380 177.300 -0.010 0.000 1.216 274 P CA 0.012 63.157 63.100 0.075 0.000 0.776 274 P CB 1.284 33.029 31.700 0.076 0.000 0.881 275 A N 3.467 126.293 122.820 0.011 0.000 2.355 275 A HA 0.722 5.041 4.320 -0.001 0.000 0.324 275 A C -0.648 176.899 177.584 -0.061 0.000 1.117 275 A CA -0.758 51.238 52.037 -0.069 0.000 0.785 275 A CB 1.116 20.037 19.000 -0.133 0.000 1.254 275 A HN 0.506 nan 8.150 nan 0.000 0.453 276 M N 2.491 122.043 119.600 -0.080 0.000 2.072 276 M HA 0.299 4.779 4.480 -0.001 0.000 0.331 276 M C -0.399 175.878 176.300 -0.038 0.000 1.004 276 M CA -0.378 54.886 55.300 -0.059 0.000 0.952 276 M CB 0.814 33.370 32.600 -0.074 0.000 1.511 276 M HN 0.693 nan 8.290 nan 0.000 0.422 277 N N 4.171 122.860 118.700 -0.019 0.000 2.448 277 N HA 0.113 4.852 4.740 -0.001 0.000 0.250 277 N C 0.721 176.268 175.510 0.062 0.000 1.136 277 N CA -0.208 52.854 53.050 0.021 0.000 0.953 277 N CB 0.628 39.158 38.487 0.072 0.000 1.251 277 N HN 0.622 nan 8.380 nan 0.000 0.502 278 V N 1.455 121.400 119.914 0.052 0.000 2.788 278 V HA -0.024 4.096 4.120 -0.001 0.000 0.251 278 V C 1.911 178.050 176.094 0.074 0.000 1.068 278 V CA 1.074 63.409 62.300 0.058 0.000 1.090 278 V CB -0.666 31.184 31.823 0.047 0.000 0.710 278 V HN 0.611 nan 8.190 nan 0.000 0.467 279 N N 1.067 119.819 118.700 0.086 0.000 2.149 279 N HA -0.209 4.531 4.740 -0.001 0.000 0.188 279 N C 0.979 176.549 175.510 0.101 0.000 1.019 279 N CA 1.911 55.020 53.050 0.098 0.000 0.857 279 N CB -0.077 38.475 38.487 0.109 0.000 0.997 279 N HN 0.604 nan 8.380 nan 0.000 0.426 280 D N 0.173 120.641 120.400 0.113 0.000 2.424 280 D HA 0.117 4.756 4.640 -0.001 0.000 0.220 280 D C -0.387 175.976 176.300 0.105 0.000 1.150 280 D CA 0.006 54.072 54.000 0.110 0.000 0.831 280 D CB 0.600 41.477 40.800 0.128 0.000 0.981 280 D HN 0.014 nan 8.370 nan 0.000 0.500 281 S N 0.357 116.113 115.700 0.093 0.000 2.549 281 S HA 0.073 4.542 4.470 -0.001 0.000 0.279 281 S C 1.985 176.622 174.600 0.062 0.000 1.321 281 S CA -0.601 57.648 58.200 0.082 0.000 1.054 281 S CB 2.161 65.402 63.200 0.069 0.000 0.899 281 S HN -0.073 nan 8.310 nan 0.000 0.497 282 V N 4.272 124.213 119.914 0.046 0.000 2.218 282 V HA -0.283 3.836 4.120 -0.001 0.000 0.251 282 V C 2.491 178.570 176.094 -0.026 0.000 1.057 282 V CA 2.589 64.880 62.300 -0.014 0.000 1.022 282 V CB -1.578 30.163 31.823 -0.135 0.000 0.645 282 V HN 0.963 nan 8.190 nan 0.000 0.451 283 T N -0.402 114.131 114.554 -0.035 0.000 2.635 283 T HA -0.275 4.075 4.350 -0.001 0.000 0.267 283 T C 1.985 176.733 174.700 0.080 0.000 1.040 283 T CA 1.911 64.015 62.100 0.006 0.000 1.156 283 T CB -0.318 68.531 68.868 -0.032 0.000 0.863 283 T HN 0.345 nan 8.240 nan 0.000 0.430 284 K N 0.697 121.126 120.400 0.049 0.000 2.032 284 K HA -0.161 4.158 4.320 -0.001 0.000 0.209 284 K C 2.511 179.192 176.600 0.135 0.000 1.048 284 K CA 1.285 57.621 56.287 0.082 0.000 0.927 284 K CB -0.358 32.174 32.500 0.054 0.000 0.712 284 K HN 0.292 nan 8.250 nan 0.000 0.441 285 Q N 0.989 120.849 119.800 0.100 0.000 2.030 285 Q HA -0.181 4.158 4.340 -0.001 0.000 0.204 285 Q C 1.750 177.805 176.000 0.092 0.000 0.986 285 Q CA 1.641 57.499 55.803 0.092 0.000 0.843 285 Q CB 0.014 28.796 28.738 0.074 0.000 0.904 285 Q HN 0.137 nan 8.270 nan 0.000 0.420 286 K N -0.323 120.129 120.400 0.086 0.000 2.147 286 K HA -0.098 4.221 4.320 -0.001 0.000 0.205 286 K C 2.033 178.653 176.600 0.032 0.000 1.049 286 K CA 0.735 57.052 56.287 0.050 0.000 0.936 286 K CB -0.508 32.013 32.500 0.035 0.000 0.722 286 K HN 0.214 nan 8.250 nan 0.000 0.446 287 F N 2.088 122.059 119.950 0.034 0.000 2.187 287 F HA -0.132 4.394 4.527 -0.001 0.000 0.295 287 F C 1.840 177.708 175.800 0.114 0.000 1.091 287 F CA 1.291 59.332 58.000 0.069 0.000 1.308 287 F CB 0.073 39.114 39.000 0.068 0.000 1.030 287 F HN 0.014 nan 8.300 nan 0.000 0.487 288 D N -0.306 120.252 120.400 0.264 0.000 2.097 288 D HA -0.228 4.412 4.640 -0.001 0.000 0.195 288 D C 1.827 178.199 176.300 0.121 0.000 0.989 288 D CA 1.443 55.580 54.000 0.229 0.000 0.827 288 D CB -0.848 40.060 40.800 0.179 0.000 0.966 288 D HN 0.272 nan 8.370 nan 0.000 0.456 289 N N 0.454 119.186 118.700 0.053 0.000 2.061 289 N HA -0.146 4.594 4.740 -0.001 0.000 0.193 289 N C 1.878 177.364 175.510 -0.039 0.000 1.030 289 N CA 1.001 54.046 53.050 -0.008 0.000 0.856 289 N CB -0.279 38.197 38.487 -0.018 0.000 1.023 289 N HN 0.101 nan 8.380 nan 0.000 0.424 290 L N -0.900 120.277 121.223 -0.077 0.000 2.046 290 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 290 L C 2.206 179.068 176.870 -0.014 0.000 1.077 290 L CA 1.413 56.182 54.840 -0.118 0.000 0.747 290 L CB -0.685 41.189 42.059 -0.309 0.000 0.896 290 L HN 0.389 nan 8.230 nan 0.000 0.432 291 Y N -0.094 120.163 120.300 -0.071 0.000 2.114 291 Y HA -0.290 4.259 4.550 -0.001 0.000 0.284 291 Y C 2.801 178.699 175.900 -0.003 0.000 1.119 291 Y CA 1.852 59.948 58.100 -0.007 0.000 1.108 291 Y CB -0.252 38.248 38.460 0.067 0.000 0.995 291 Y HN 0.137 nan 8.280 nan 0.000 0.491 292 C N 0.013 119.143 119.300 -0.283 0.000 2.462 292 C HA -0.159 4.300 4.460 -0.001 0.000 0.278 292 C C 2.732 177.600 174.990 -0.203 0.000 1.253 292 C CA 1.087 59.893 59.018 -0.354 0.000 1.713 292 C CB -1.376 26.243 27.740 -0.202 0.000 2.049 292 C HN 0.780 nan 8.230 nan 0.000 0.477 293 C N -0.490 118.736 119.300 -0.124 0.000 2.634 293 C HA 0.113 4.572 4.460 -0.001 0.000 0.268 293 C C 2.587 177.524 174.990 -0.088 0.000 1.322 293 C CA 0.201 59.157 59.018 -0.104 0.000 1.737 293 C CB -1.323 26.361 27.740 -0.093 0.000 1.976 293 C HN 0.652 nan 8.230 nan 0.000 0.547 294 R N 0.956 121.411 120.500 -0.075 0.000 2.098 294 R HA 0.077 4.416 4.340 -0.001 0.000 0.203 294 R C 2.029 178.306 176.300 -0.038 0.000 1.166 294 R CA 0.296 56.363 56.100 -0.055 0.000 1.090 294 R CB -0.121 30.146 30.300 -0.055 0.000 0.992 294 R HN 0.339 nan 8.270 nan 0.000 0.477 295 E N 0.194 120.381 120.200 -0.021 0.000 2.047 295 E HA -0.056 4.294 4.350 -0.001 0.000 0.191 295 E C 1.464 178.061 176.600 -0.005 0.000 0.987 295 E CA 1.470 57.880 56.400 0.016 0.000 0.799 295 E CB 0.166 29.924 29.700 0.098 0.000 0.752 295 E HN 0.231 nan 8.360 nan 0.000 0.449 296 S N 0.313 115.964 115.700 -0.080 0.000 2.523 296 S HA 0.047 4.517 4.470 -0.001 0.000 0.217 296 S C 1.650 176.185 174.600 -0.108 0.000 0.996 296 S CA -0.343 57.791 58.200 -0.110 0.000 0.921 296 S CB 0.258 63.286 63.200 -0.286 0.000 0.829 296 S HN 0.090 nan 8.310 nan 0.000 0.495 297 I N 2.220 122.726 120.570 -0.108 0.000 2.229 297 I HA -0.180 3.989 4.170 -0.001 0.000 0.250 297 I C 1.269 177.341 176.117 -0.074 0.000 1.096 297 I CA 1.789 63.030 61.300 -0.099 0.000 1.358 297 I CB -0.054 37.890 38.000 -0.094 0.000 1.047 297 I HN 0.285 nan 8.210 nan 0.000 0.422 298 L N -0.758 120.439 121.223 -0.043 0.000 2.693 298 L HA 0.131 4.471 4.340 -0.001 0.000 0.235 298 L C 1.429 178.315 176.870 0.026 0.000 1.127 298 L CA -0.200 54.628 54.840 -0.020 0.000 0.914 298 L CB -0.435 41.628 42.059 0.007 0.000 1.193 298 L HN 0.076 nan 8.230 nan 0.000 0.502 299 D N 1.345 121.752 120.400 0.011 0.000 2.092 299 D HA -0.166 4.473 4.640 -0.001 0.000 0.193 299 D C 2.169 178.491 176.300 0.037 0.000 0.994 299 D CA 1.794 55.812 54.000 0.029 0.000 0.828 299 D CB -0.218 40.594 40.800 0.019 0.000 0.963 299 D HN 0.288 nan 8.370 nan 0.000 0.450 300 G N 0.604 109.415 108.800 0.019 0.000 2.446 300 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 300 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 300 G C 1.571 176.499 174.900 0.047 0.000 1.168 300 G CA 0.860 45.975 45.100 0.025 0.000 0.771 300 G HN 0.238 nan 8.290 nan 0.000 0.551 301 L N 0.703 121.956 121.223 0.050 0.000 1.976 301 L HA 0.033 4.373 4.340 -0.001 0.000 0.209 301 L C 2.768 179.757 176.870 0.198 0.000 1.071 301 L CA 2.219 57.116 54.840 0.094 0.000 0.746 301 L CB -0.691 41.370 42.059 0.004 0.000 0.890 301 L HN 0.166 nan 8.230 nan 0.000 0.432 302 K N -0.890 119.639 120.400 0.214 0.000 2.103 302 K HA -0.234 4.086 4.320 -0.001 0.000 0.207 302 K C 2.326 178.983 176.600 0.095 0.000 1.048 302 K CA 1.824 58.224 56.287 0.188 0.000 0.930 302 K CB -0.282 32.309 32.500 0.151 0.000 0.716 302 K HN 0.289 nan 8.250 nan 0.000 0.444 303 R N 0.654 121.199 120.500 0.075 0.000 2.075 303 R HA -0.102 4.238 4.340 -0.001 0.000 0.232 303 R C 1.840 178.169 176.300 0.048 0.000 1.126 303 R CA 1.966 58.096 56.100 0.050 0.000 0.963 303 R CB -0.141 30.184 30.300 0.042 0.000 0.858 303 R HN 0.310 nan 8.270 nan 0.000 0.435 304 T N -3.049 111.542 114.554 0.063 0.000 3.107 304 T HA 0.057 4.407 4.350 -0.001 0.000 0.249 304 T C 1.272 176.016 174.700 0.074 0.000 1.096 304 T CA 0.679 62.816 62.100 0.061 0.000 1.012 304 T CB 0.539 69.445 68.868 0.063 0.000 0.977 304 T HN 0.390 nan 8.240 nan 0.000 0.527 305 T N -2.176 112.426 114.554 0.080 0.000 3.058 305 T HA 0.184 4.533 4.350 -0.001 0.000 0.247 305 T C 0.113 174.828 174.700 0.024 0.000 0.987 305 T CA 0.313 62.462 62.100 0.082 0.000 1.062 305 T CB -0.113 68.849 68.868 0.156 0.000 1.048 305 T HN 0.192 nan 8.240 nan 0.000 0.468 306 D N 1.407 121.795 120.400 -0.020 0.000 2.705 306 D HA -0.088 4.552 4.640 -0.001 0.000 0.240 306 D C -0.199 176.046 176.300 -0.093 0.000 1.137 306 D CA 0.974 54.942 54.000 -0.054 0.000 0.677 306 D CB -1.850 38.938 40.800 -0.020 0.000 1.049 306 D HN 0.847 nan 8.370 nan 0.000 0.427 307 V N -2.824 116.972 119.914 -0.197 0.000 3.114 307 V HA 0.792 4.911 4.120 -0.001 0.000 0.308 307 V C 0.109 175.905 176.094 -0.497 0.000 1.168 307 V CA -1.329 60.814 62.300 -0.260 0.000 1.015 307 V CB 2.545 34.257 31.823 -0.185 0.000 1.050 307 V HN 0.155 nan 8.190 nan 0.000 0.433 308 M N 1.163 120.535 119.600 -0.379 0.000 2.300 308 M HA 0.614 5.094 4.480 -0.001 0.000 0.348 308 M C -0.578 175.488 176.300 -0.390 0.000 1.151 308 M CA -0.267 54.779 55.300 -0.423 0.000 1.046 308 M CB 1.556 34.038 32.600 -0.196 0.000 1.647 308 M HN 0.530 nan 8.290 nan 0.000 0.451 309 F N 1.391 121.341 119.950 0.001 0.000 2.367 309 F HA 0.225 4.751 4.527 -0.001 0.000 0.298 309 F C 1.876 177.675 175.800 -0.002 0.000 1.094 309 F CA 0.082 58.082 58.000 -0.001 0.000 1.409 309 F CB -0.746 38.253 39.000 -0.002 0.000 1.064 309 F HN 0.844 nan 8.300 nan 0.000 0.528 310 G N -0.337 108.533 108.800 0.117 0.000 2.272 310 G HA2 0.343 4.302 3.960 -0.001 0.000 0.247 310 G HA3 0.343 4.302 3.960 -0.001 0.000 0.247 310 G C 1.176 176.104 174.900 0.046 0.000 1.272 310 G CA 0.301 45.441 45.100 0.068 0.000 0.921 310 G HN 0.749 nan 8.290 nan 0.000 0.495 311 G N 1.591 110.418 108.800 0.044 0.000 2.176 311 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.253 311 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.253 311 G C 0.592 175.518 174.900 0.045 0.000 0.979 311 G CA 0.637 45.757 45.100 0.033 0.000 0.641 311 G HN 0.776 nan 8.290 nan 0.000 0.530 312 K N 0.182 120.626 120.400 0.072 0.000 2.090 312 K HA 0.499 4.819 4.320 -0.001 0.000 0.249 312 K C 0.152 176.792 176.600 0.068 0.000 0.995 312 K CA -0.489 55.851 56.287 0.088 0.000 0.914 312 K CB 0.935 33.531 32.500 0.159 0.000 1.057 312 K HN 0.337 nan 8.250 nan 0.000 0.462 313 Q N 1.249 121.098 119.800 0.081 0.000 2.325 313 Q HA 0.381 4.721 4.340 -0.001 0.000 0.262 313 Q C -0.947 175.110 176.000 0.095 0.000 0.968 313 Q CA -0.683 55.180 55.803 0.100 0.000 0.877 313 Q CB 1.851 30.722 28.738 0.221 0.000 1.253 313 Q HN 0.198 nan 8.270 nan 0.000 0.448 314 V N 2.494 122.435 119.914 0.044 0.000 2.656 314 V HA 0.435 4.555 4.120 -0.001 0.000 0.307 314 V C -0.763 175.361 176.094 0.051 0.000 1.051 314 V CA -0.896 61.410 62.300 0.009 0.000 0.893 314 V CB 2.042 33.815 31.823 -0.083 0.000 0.999 314 V HN 0.518 nan 8.190 nan 0.000 0.426 315 V N 5.929 125.868 119.914 0.041 0.000 2.384 315 V HA 0.607 4.727 4.120 -0.001 0.000 0.287 315 V C -0.603 175.467 176.094 -0.040 0.000 1.020 315 V CA -0.199 62.125 62.300 0.040 0.000 0.850 315 V CB 1.867 33.710 31.823 0.033 0.000 0.987 315 V HN 0.665 nan 8.190 nan 0.000 0.436 316 V N 6.711 126.586 119.914 -0.064 0.000 2.347 316 V HA 0.340 4.459 4.120 -0.001 0.000 0.280 316 V C 0.021 176.085 176.094 -0.050 0.000 1.021 316 V CA -0.543 61.711 62.300 -0.077 0.000 0.847 316 V CB 1.286 33.041 31.823 -0.114 0.000 0.990 316 V HN 0.969 nan 8.190 nan 0.000 0.444 317 C N 4.677 123.953 119.300 -0.041 0.000 2.256 317 C HA 0.791 5.250 4.460 -0.001 0.000 0.333 317 C C 0.916 175.903 174.990 -0.005 0.000 1.183 317 C CA -0.203 58.799 59.018 -0.027 0.000 1.692 317 C CB -0.892 26.827 27.740 -0.035 0.000 2.274 317 C HN 1.327 nan 8.230 nan 0.000 0.509 318 G N 2.619 111.430 108.800 0.018 0.000 3.233 318 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.686 318 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.686 318 G C -1.156 173.802 174.900 0.098 0.000 1.153 318 G CA -0.704 44.420 45.100 0.041 0.000 0.853 318 G HN 0.741 nan 8.290 nan 0.000 0.582 319 Y N 2.992 123.261 120.300 -0.051 0.000 2.617 319 Y HA 0.532 5.082 4.550 -0.001 0.000 0.328 319 Y C 1.193 177.073 175.900 -0.033 0.000 0.946 319 Y CA 0.297 58.363 58.100 -0.055 0.000 1.241 319 Y CB 0.095 38.527 38.460 -0.047 0.000 1.226 319 Y HN 0.897 nan 8.280 nan 0.000 0.582 320 G N 0.189 108.935 108.800 -0.090 0.000 2.714 320 G HA2 0.059 4.019 3.960 -0.001 0.000 0.197 320 G HA3 0.059 4.019 3.960 -0.001 0.000 0.197 320 G C 0.688 175.483 174.900 -0.175 0.000 1.449 320 G CA -0.166 44.871 45.100 -0.106 0.000 1.065 320 G HN 0.395 nan 8.290 nan 0.000 0.575 321 E N -1.194 118.938 120.200 -0.114 0.000 2.051 321 E HA -0.127 4.223 4.350 -0.001 0.000 0.192 321 E C 2.708 179.226 176.600 -0.137 0.000 0.991 321 E CA 1.212 57.543 56.400 -0.116 0.000 0.799 321 E CB -0.188 29.474 29.700 -0.064 0.000 0.748 321 E HN 0.151 nan 8.360 nan 0.000 0.449 322 V N 0.695 120.542 119.914 -0.111 0.000 2.270 322 V HA -0.172 3.947 4.120 -0.001 0.000 0.245 322 V C 2.359 178.372 176.094 -0.135 0.000 1.043 322 V CA 1.961 64.198 62.300 -0.105 0.000 1.014 322 V CB -1.073 30.707 31.823 -0.072 0.000 0.645 322 V HN 0.427 nan 8.190 nan 0.000 0.447 323 G N -0.187 108.527 108.800 -0.144 0.000 2.476 323 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.218 323 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.218 323 G C 1.669 176.406 174.900 -0.271 0.000 1.164 323 G CA 1.109 46.124 45.100 -0.142 0.000 0.768 323 G HN 0.469 nan 8.290 nan 0.000 0.560 324 K N 0.064 120.139 120.400 -0.542 0.000 2.032 324 K HA -0.061 4.258 4.320 -0.001 0.000 0.209 324 K C 2.788 179.246 176.600 -0.237 0.000 1.048 324 K CA 1.069 56.967 56.287 -0.649 0.000 0.927 324 K CB -0.489 31.641 32.500 -0.617 0.000 0.712 324 K HN 0.282 nan 8.250 nan 0.000 0.441 325 G N 0.902 109.593 108.800 -0.181 0.000 2.421 325 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.216 325 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.216 325 G C 1.727 176.575 174.900 -0.086 0.000 1.171 325 G CA 0.973 46.008 45.100 -0.108 0.000 0.775 325 G HN 0.422 nan 8.290 nan 0.000 0.543 326 C N 0.226 119.462 119.300 -0.107 0.000 2.413 326 C HA -0.132 4.327 4.460 -0.001 0.000 0.277 326 C C 3.177 178.108 174.990 -0.098 0.000 1.228 326 C CA 1.382 60.336 59.018 -0.106 0.000 1.731 326 C CB -1.266 26.402 27.740 -0.120 0.000 2.042 326 C HN 0.563 nan 8.230 nan 0.000 0.468 327 C N 0.913 120.149 119.300 -0.107 0.000 2.429 327 C HA 0.020 4.480 4.460 -0.001 0.000 0.277 327 C C 3.097 178.128 174.990 0.068 0.000 1.262 327 C CA 1.154 60.084 59.018 -0.146 0.000 1.733 327 C CB -1.672 25.831 27.740 -0.396 0.000 2.010 327 C HN 0.774 nan 8.230 nan 0.000 0.483 328 A N 0.887 123.770 122.820 0.105 0.000 1.877 328 A HA 0.020 4.340 4.320 -0.001 0.000 0.216 328 A C 2.405 180.036 177.584 0.077 0.000 1.186 328 A CA 2.254 54.371 52.037 0.134 0.000 0.620 328 A CB -1.071 17.975 19.000 0.076 0.000 0.822 328 A HN 0.572 nan 8.150 nan 0.000 0.443 329 A N -0.342 122.492 122.820 0.025 0.000 1.883 329 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 329 A C 2.202 179.802 177.584 0.026 0.000 1.186 329 A CA 1.673 53.718 52.037 0.014 0.000 0.624 329 A CB -0.674 18.316 19.000 -0.017 0.000 0.822 329 A HN 0.483 nan 8.150 nan 0.000 0.444 330 L N -0.863 120.362 121.223 0.003 0.000 2.093 330 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 330 L C 2.621 179.529 176.870 0.065 0.000 1.085 330 L CA 1.747 56.591 54.840 0.006 0.000 0.755 330 L CB -0.396 41.620 42.059 -0.070 0.000 0.904 330 L HN 0.439 nan 8.230 nan 0.000 0.435 331 K N 0.523 120.991 120.400 0.115 0.000 2.032 331 K HA -0.209 4.110 4.320 -0.001 0.000 0.209 331 K C 2.121 178.767 176.600 0.076 0.000 1.048 331 K CA 1.486 57.857 56.287 0.140 0.000 0.927 331 K CB -0.116 32.517 32.500 0.222 0.000 0.712 331 K HN 0.280 nan 8.250 nan 0.000 0.441 332 A N 0.920 123.780 122.820 0.067 0.000 2.019 332 A HA -0.090 4.229 4.320 -0.001 0.000 0.219 332 A C 1.937 179.549 177.584 0.047 0.000 1.164 332 A CA 1.134 53.199 52.037 0.046 0.000 0.644 332 A CB -0.363 18.661 19.000 0.041 0.000 0.805 332 A HN 0.328 nan 8.150 nan 0.000 0.449 333 L N -1.908 119.354 121.223 0.064 0.000 2.509 333 L HA 0.217 4.556 4.340 -0.001 0.000 0.222 333 L C 1.607 178.516 176.870 0.066 0.000 1.123 333 L CA 0.611 55.496 54.840 0.075 0.000 0.856 333 L CB -0.018 42.116 42.059 0.126 0.000 0.985 333 L HN 0.570 nan 8.230 nan 0.000 0.456 334 G N -0.131 108.704 108.800 0.057 0.000 2.154 334 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.186 334 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.186 334 G C 0.229 175.156 174.900 0.046 0.000 1.000 334 G CA -0.179 44.946 45.100 0.041 0.000 0.664 334 G HN 0.410 nan 8.290 nan 0.000 0.513 335 A N -0.044 122.814 122.820 0.062 0.000 2.340 335 A HA 0.772 5.092 4.320 -0.001 0.000 0.268 335 A C 0.397 177.985 177.584 0.007 0.000 1.100 335 A CA -0.263 51.805 52.037 0.052 0.000 0.803 335 A CB 0.449 19.488 19.000 0.065 0.000 1.043 335 A HN 0.738 nan 8.150 nan 0.000 0.488 336 I N 2.458 123.000 120.570 -0.047 0.000 2.301 336 I HA 0.248 4.418 4.170 -0.001 0.000 0.292 336 I C -0.669 175.276 176.117 -0.287 0.000 1.046 336 I CA -0.240 60.962 61.300 -0.162 0.000 1.282 336 I CB 1.130 39.018 38.000 -0.187 0.000 1.409 336 I HN 0.261 nan 8.210 nan 0.000 0.484 337 V N 7.217 126.999 119.914 -0.220 0.000 2.398 337 V HA 0.364 4.484 4.120 -0.001 0.000 0.286 337 V C -0.625 175.291 176.094 -0.297 0.000 1.026 337 V CA -0.737 61.429 62.300 -0.224 0.000 0.868 337 V CB 1.087 32.802 31.823 -0.180 0.000 0.982 337 V HN 0.371 nan 8.190 nan 0.000 0.443 338 Y N 4.319 124.599 120.300 -0.033 0.000 2.420 338 Y HA 0.746 5.296 4.550 -0.001 0.000 0.334 338 Y C -0.123 175.700 175.900 -0.128 0.000 1.094 338 Y CA -1.027 57.048 58.100 -0.042 0.000 1.126 338 Y CB 1.688 40.127 38.460 -0.034 0.000 1.217 338 Y HN 0.433 nan 8.280 nan 0.000 0.462 339 I N 1.434 122.014 120.570 0.017 0.000 2.608 339 I HA 0.464 4.633 4.170 -0.001 0.000 0.295 339 I C -0.327 175.766 176.117 -0.040 0.000 1.049 339 I CA -0.449 60.798 61.300 -0.089 0.000 1.063 339 I CB 2.390 40.234 38.000 -0.260 0.000 1.248 339 I HN 0.694 nan 8.210 nan 0.000 0.424 340 T N 2.541 117.073 114.554 -0.037 0.000 2.829 340 T HA 0.776 5.125 4.350 -0.001 0.000 0.280 340 T C -0.634 174.060 174.700 -0.010 0.000 0.999 340 T CA -0.571 61.513 62.100 -0.027 0.000 0.983 340 T CB 1.822 70.668 68.868 -0.037 0.000 0.968 340 T HN 0.484 nan 8.240 nan 0.000 0.446 341 E N 1.626 121.824 120.200 -0.003 0.000 2.413 341 E HA 0.357 4.706 4.350 -0.001 0.000 0.277 341 E C 0.494 177.101 176.600 0.012 0.000 0.958 341 E CA -0.607 55.802 56.400 0.015 0.000 0.779 341 E CB 2.166 31.884 29.700 0.029 0.000 1.278 341 E HN 0.836 nan 8.360 nan 0.000 0.456 342 I N -2.433 118.147 120.570 0.016 0.000 3.708 342 I HA 0.326 4.495 4.170 -0.001 0.000 0.302 342 I C 0.678 176.803 176.117 0.014 0.000 1.255 342 I CA 0.037 61.345 61.300 0.013 0.000 1.362 342 I CB 0.522 38.528 38.000 0.011 0.000 1.100 342 I HN 0.072 nan 8.210 nan 0.000 0.434 343 D N 3.382 123.795 120.400 0.021 0.000 2.317 343 D HA 0.226 4.866 4.640 -0.001 0.000 0.234 343 D C -1.619 174.697 176.300 0.027 0.000 1.112 343 D CA -2.203 51.811 54.000 0.023 0.000 0.840 343 D CB 1.954 42.770 40.800 0.027 0.000 1.078 343 D HN 0.035 nan 8.370 nan 0.000 0.486 344 P HA -0.031 nan 4.420 nan 0.000 0.223 344 P C 1.719 179.034 177.300 0.025 0.000 1.151 344 P CA 0.493 63.604 63.100 0.018 0.000 0.787 344 P CB 0.668 32.376 31.700 0.012 0.000 0.788 345 I N -0.379 120.210 120.570 0.031 0.000 2.193 345 I HA -0.201 3.969 4.170 -0.001 0.000 0.240 345 I C 2.590 178.747 176.117 0.066 0.000 1.084 345 I CA 1.246 62.569 61.300 0.038 0.000 1.365 345 I CB -1.022 36.996 38.000 0.030 0.000 1.064 345 I HN -0.004 nan 8.210 nan 0.000 0.410 346 C N 0.925 120.275 119.300 0.083 0.000 2.425 346 C HA -0.128 4.332 4.460 -0.001 0.000 0.277 346 C C 3.188 178.273 174.990 0.157 0.000 1.280 346 C CA 0.949 60.061 59.018 0.158 0.000 1.744 346 C CB -1.245 26.581 27.740 0.144 0.000 1.989 346 C HN 0.597 nan 8.230 nan 0.000 0.491 347 A N -0.063 122.796 122.820 0.065 0.000 1.898 347 A HA -0.104 4.216 4.320 -0.001 0.000 0.216 347 A C 2.015 179.596 177.584 -0.005 0.000 1.181 347 A CA 1.431 53.470 52.037 0.004 0.000 0.620 347 A CB -0.614 18.387 19.000 0.003 0.000 0.819 347 A HN 0.475 nan 8.150 nan 0.000 0.442 348 L N -0.097 121.139 121.223 0.022 0.000 2.083 348 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 348 L C 2.463 179.354 176.870 0.035 0.000 1.083 348 L CA 2.041 56.892 54.840 0.019 0.000 0.752 348 L CB -0.603 41.469 42.059 0.022 0.000 0.899 348 L HN 0.490 nan 8.230 nan 0.000 0.433 349 Q N -0.942 118.907 119.800 0.082 0.000 2.050 349 Q HA -0.194 4.146 4.340 -0.001 0.000 0.202 349 Q C 2.261 178.347 176.000 0.143 0.000 0.980 349 Q CA 1.703 57.598 55.803 0.153 0.000 0.840 349 Q CB -0.338 28.552 28.738 0.254 0.000 0.898 349 Q HN 0.687 nan 8.270 nan 0.000 0.424 350 A N 0.293 123.080 122.820 -0.056 0.000 1.898 350 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 350 A C 2.362 179.905 177.584 -0.068 0.000 1.181 350 A CA 1.307 53.136 52.037 -0.346 0.000 0.620 350 A CB -0.918 17.635 19.000 -0.745 0.000 0.819 350 A HN 0.513 nan 8.150 nan 0.000 0.442 351 C N -0.714 118.556 119.300 -0.050 0.000 2.413 351 C HA -0.142 4.318 4.460 -0.001 0.000 0.276 351 C C 2.780 177.746 174.990 -0.041 0.000 1.236 351 C CA 1.307 60.306 59.018 -0.031 0.000 1.735 351 C CB -1.092 26.637 27.740 -0.019 0.000 2.031 351 C HN 0.566 nan 8.230 nan 0.000 0.474 352 M N 0.532 120.121 119.600 -0.018 0.000 2.476 352 M HA -0.044 4.436 4.480 -0.001 0.000 0.262 352 M C 0.880 177.156 176.300 -0.041 0.000 1.079 352 M CA 1.357 56.646 55.300 -0.019 0.000 1.104 352 M CB -1.032 31.573 32.600 0.009 0.000 1.409 352 M HN 0.365 nan 8.290 nan 0.000 0.467 353 D N -0.087 120.290 120.400 -0.039 0.000 2.328 353 D HA 0.233 4.872 4.640 -0.001 0.000 0.221 353 D C 1.293 177.310 176.300 -0.473 0.000 1.072 353 D CA 0.517 54.459 54.000 -0.098 0.000 0.850 353 D CB 0.188 41.096 40.800 0.181 0.000 0.922 353 D HN 0.492 nan 8.370 nan 0.000 0.516 354 G N 0.304 108.858 108.800 -0.411 0.000 2.131 354 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.223 354 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.223 354 G C -0.088 174.462 174.900 -0.584 0.000 0.990 354 G CA -0.473 44.335 45.100 -0.486 0.000 0.671 354 G HN 0.199 nan 8.290 nan 0.000 0.521 355 F N 0.267 120.150 119.950 -0.112 0.000 2.492 355 F HA 0.710 5.236 4.527 -0.001 0.000 0.327 355 F C 0.979 176.719 175.800 -0.101 0.000 1.079 355 F CA -1.170 56.750 58.000 -0.134 0.000 0.967 355 F CB 1.190 40.063 39.000 -0.211 0.000 1.169 355 F HN -0.078 nan 8.300 nan 0.000 0.472 356 R N 1.034 121.629 120.500 0.157 0.000 2.308 356 R HA 0.524 4.864 4.340 -0.001 0.000 0.305 356 R C -1.177 175.184 176.300 0.102 0.000 1.053 356 R CA -0.646 55.530 56.100 0.126 0.000 0.957 356 R CB 1.157 31.577 30.300 0.200 0.000 1.022 356 R HN 0.378 nan 8.270 nan 0.000 0.461 357 V N 5.255 125.192 119.914 0.038 0.000 2.348 357 V HA 0.215 4.335 4.120 -0.001 0.000 0.270 357 V C 0.281 176.380 176.094 0.009 0.000 1.037 357 V CA -0.421 61.880 62.300 0.003 0.000 0.872 357 V CB 0.942 32.753 31.823 -0.020 0.000 1.002 357 V HN 0.570 nan 8.190 nan 0.000 0.464 358 V N 2.709 122.625 119.914 0.002 0.000 3.074 358 V HA 0.699 4.819 4.120 -0.001 0.000 0.314 358 V C -0.346 175.729 176.094 -0.032 0.000 1.117 358 V CA -1.422 60.864 62.300 -0.023 0.000 1.014 358 V CB 2.025 33.814 31.823 -0.058 0.000 1.057 358 V HN 0.661 nan 8.190 nan 0.000 0.438 359 K N 1.095 121.474 120.400 -0.036 0.000 2.270 359 K HA 0.345 4.664 4.320 -0.001 0.000 0.276 359 K C 0.676 177.242 176.600 -0.057 0.000 1.023 359 K CA -0.423 55.846 56.287 -0.030 0.000 0.955 359 K CB 1.202 33.695 32.500 -0.012 0.000 0.975 359 K HN 0.689 nan 8.250 nan 0.000 0.471 360 L N 3.208 124.385 121.223 -0.078 0.000 2.021 360 L HA -0.307 4.032 4.340 -0.001 0.000 0.215 360 L C 1.326 178.113 176.870 -0.139 0.000 1.074 360 L CA 1.962 56.699 54.840 -0.172 0.000 0.760 360 L CB -0.615 41.218 42.059 -0.377 0.000 0.889 360 L HN 0.685 nan 8.230 nan 0.000 0.433 361 N N -0.043 118.641 118.700 -0.026 0.000 2.192 361 N HA -0.222 4.518 4.740 -0.001 0.000 0.188 361 N C 1.683 177.171 175.510 -0.036 0.000 1.013 361 N CA 1.551 54.619 53.050 0.031 0.000 0.863 361 N CB -0.203 38.330 38.487 0.075 0.000 0.990 361 N HN 0.596 nan 8.380 nan 0.000 0.430 362 E N 0.048 120.206 120.200 -0.069 0.000 2.209 362 E HA -0.118 4.231 4.350 -0.001 0.000 0.196 362 E C 1.579 178.081 176.600 -0.164 0.000 0.993 362 E CA 1.140 57.478 56.400 -0.103 0.000 0.819 362 E CB 0.258 29.891 29.700 -0.111 0.000 0.745 362 E HN 0.377 nan 8.360 nan 0.000 0.477 363 V N -2.948 116.853 119.914 -0.189 0.000 3.485 363 V HA 0.111 4.231 4.120 -0.001 0.000 0.280 363 V C 1.736 177.742 176.094 -0.147 0.000 1.495 363 V CA -0.241 61.909 62.300 -0.251 0.000 1.018 363 V CB 0.056 31.604 31.823 -0.458 0.000 0.818 363 V HN 0.006 nan 8.190 nan 0.000 0.436 364 I N 2.041 122.547 120.570 -0.107 0.000 2.300 364 I HA -0.220 3.950 4.170 -0.001 0.000 0.252 364 I C 2.485 178.563 176.117 -0.065 0.000 1.119 364 I CA 2.018 63.273 61.300 -0.075 0.000 1.384 364 I CB -0.185 37.795 38.000 -0.033 0.000 1.062 364 I HN 0.276 nan 8.210 nan 0.000 0.426 365 R N -0.415 120.043 120.500 -0.069 0.000 2.313 365 R HA -0.016 4.323 4.340 -0.001 0.000 0.199 365 R C 1.603 177.863 176.300 -0.065 0.000 0.958 365 R CA 0.946 57.004 56.100 -0.071 0.000 1.047 365 R CB -0.062 30.198 30.300 -0.066 0.000 0.955 365 R HN 0.656 nan 8.270 nan 0.000 0.481 366 Q N -0.401 119.362 119.800 -0.062 0.000 2.288 366 Q HA 0.106 4.445 4.340 -0.001 0.000 0.256 366 Q C 0.537 176.537 176.000 -0.001 0.000 0.835 366 Q CA -0.141 55.639 55.803 -0.037 0.000 0.958 366 Q CB 0.332 29.041 28.738 -0.048 0.000 1.125 366 Q HN 0.094 nan 8.270 nan 0.000 0.513 367 V N 0.297 120.211 119.914 0.000 0.000 2.811 367 V HA 0.116 4.236 4.120 -0.001 0.000 0.302 367 V C 0.300 176.407 176.094 0.023 0.000 1.063 367 V CA -0.006 62.321 62.300 0.045 0.000 1.088 367 V CB 1.159 33.011 31.823 0.049 0.000 0.982 367 V HN 0.121 nan 8.190 nan 0.000 0.485 368 D N 1.768 122.195 120.400 0.045 0.000 2.327 368 D HA 0.163 4.802 4.640 -0.001 0.000 0.205 368 D C 0.259 176.587 176.300 0.046 0.000 0.989 368 D CA 0.952 54.979 54.000 0.045 0.000 0.873 368 D CB 1.083 41.928 40.800 0.076 0.000 0.955 368 D HN 0.510 nan 8.370 nan 0.000 0.515 369 V N 1.220 121.153 119.914 0.032 0.000 2.808 369 V HA 0.340 4.460 4.120 -0.001 0.000 0.308 369 V C -0.300 175.780 176.094 -0.024 0.000 1.099 369 V CA -0.934 61.366 62.300 -0.000 0.000 0.920 369 V CB 2.839 34.633 31.823 -0.048 0.000 1.014 369 V HN -0.279 nan 8.190 nan 0.000 0.425 370 V N 5.339 125.233 119.914 -0.034 0.000 2.448 370 V HA 0.600 4.720 4.120 -0.001 0.000 0.295 370 V C -0.494 175.569 176.094 -0.051 0.000 1.025 370 V CA -0.334 61.941 62.300 -0.042 0.000 0.859 370 V CB 1.690 33.490 31.823 -0.038 0.000 0.988 370 V HN 0.733 nan 8.190 nan 0.000 0.431 371 I N 4.008 124.540 120.570 -0.062 0.000 2.498 371 I HA 0.536 4.706 4.170 -0.001 0.000 0.290 371 I C 0.053 176.142 176.117 -0.047 0.000 1.032 371 I CA -0.380 60.882 61.300 -0.064 0.000 1.073 371 I CB 2.581 40.523 38.000 -0.097 0.000 1.251 371 I HN 0.705 nan 8.210 nan 0.000 0.426 372 T N 1.662 116.198 114.554 -0.030 0.000 2.779 372 T HA 0.530 4.880 4.350 -0.001 0.000 0.280 372 T C -0.225 174.472 174.700 -0.006 0.000 0.987 372 T CA -0.691 61.402 62.100 -0.012 0.000 0.966 372 T CB 0.932 69.804 68.868 0.008 0.000 0.933 372 T HN 0.765 nan 8.240 nan 0.000 0.442 373 C N 1.417 120.715 119.300 -0.004 0.000 3.327 373 C HA 0.514 4.973 4.460 -0.001 0.000 0.192 373 C C 1.557 176.549 174.990 0.003 0.000 1.603 373 C CA -0.145 58.871 59.018 -0.003 0.000 1.222 373 C CB -1.630 26.092 27.740 -0.030 0.000 1.981 373 C HN 1.031 nan 8.230 nan 0.000 0.563 374 T N -3.242 111.325 114.554 0.023 0.000 3.046 374 T HA 0.457 4.806 4.350 -0.001 0.000 0.242 374 T C 1.734 176.425 174.700 -0.014 0.000 1.018 374 T CA 1.428 63.533 62.100 0.010 0.000 1.131 374 T CB -0.127 68.753 68.868 0.019 0.000 0.904 374 T HN 1.876 nan 8.240 nan 0.000 0.459 375 G N 1.492 110.306 108.800 0.024 0.000 2.157 375 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.239 375 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.239 375 G C -0.080 174.599 174.900 -0.368 0.000 0.982 375 G CA 0.158 45.157 45.100 -0.168 0.000 0.650 375 G HN 0.817 nan 8.290 nan 0.000 0.527 376 N N 0.020 118.694 118.700 -0.044 0.000 2.502 376 N HA 0.621 5.361 4.740 -0.001 0.000 0.280 376 N C 0.150 175.768 175.510 0.179 0.000 1.223 376 N CA -0.553 52.507 53.050 0.015 0.000 0.966 376 N CB 0.616 39.115 38.487 0.019 0.000 1.203 376 N HN 0.414 nan 8.380 nan 0.000 0.565 377 K N 0.546 121.022 120.400 0.128 0.000 2.156 377 K HA 0.419 4.738 4.320 -0.001 0.000 0.254 377 K C -0.751 175.903 176.600 0.089 0.000 0.950 377 K CA -0.688 55.677 56.287 0.129 0.000 0.849 377 K CB 1.172 33.739 32.500 0.111 0.000 1.100 377 K HN 0.483 nan 8.250 nan 0.000 0.434 378 N N 0.712 119.464 118.700 0.085 0.000 2.714 378 N HA -0.163 4.577 4.740 -0.001 0.000 0.253 378 N C 0.289 175.860 175.510 0.101 0.000 1.024 378 N CA 0.648 53.750 53.050 0.086 0.000 0.726 378 N CB -1.286 37.243 38.487 0.071 0.000 0.908 378 N HN 0.515 nan 8.380 nan 0.000 0.542 379 V N -1.467 118.504 119.914 0.095 0.000 2.407 379 V HA -0.044 4.075 4.120 -0.001 0.000 0.245 379 V C 1.039 177.202 176.094 0.115 0.000 1.041 379 V CA 1.218 63.566 62.300 0.081 0.000 1.040 379 V CB 0.248 32.099 31.823 0.046 0.000 0.671 379 V HN 0.260 nan 8.190 nan 0.000 0.455 380 V N 1.893 121.889 119.914 0.137 0.000 2.313 380 V HA 0.393 4.512 4.120 -0.001 0.000 0.278 380 V C 0.231 176.478 176.094 0.255 0.000 1.017 380 V CA -0.349 62.089 62.300 0.231 0.000 0.823 380 V CB 0.932 32.815 31.823 0.100 0.000 1.010 380 V HN 0.558 nan 8.190 nan 0.000 0.443 381 T N 1.716 116.464 114.554 0.323 0.000 2.936 381 T HA 0.440 4.790 4.350 -0.001 0.000 0.282 381 T C 1.061 175.799 174.700 0.063 0.000 1.003 381 T CA -0.667 61.488 62.100 0.092 0.000 1.005 381 T CB 1.746 70.591 68.868 -0.037 0.000 1.097 381 T HN 0.370 nan 8.240 nan 0.000 0.532 382 R N 0.855 121.390 120.500 0.058 0.000 2.119 382 R HA -0.182 4.158 4.340 -0.001 0.000 0.246 382 R C 1.914 178.260 176.300 0.076 0.000 1.146 382 R CA 2.108 58.267 56.100 0.098 0.000 0.962 382 R CB -1.201 29.149 30.300 0.082 0.000 0.863 382 R HN 0.876 nan 8.270 nan 0.000 0.442 383 E N -1.180 118.994 120.200 -0.043 0.000 2.049 383 E HA -0.209 4.141 4.350 -0.001 0.000 0.198 383 E C 2.009 178.566 176.600 -0.071 0.000 1.007 383 E CA 2.156 58.498 56.400 -0.097 0.000 0.809 383 E CB -0.409 29.163 29.700 -0.214 0.000 0.749 383 E HN 0.663 nan 8.360 nan 0.000 0.450 384 H N -0.099 118.985 119.070 0.023 0.000 2.293 384 H HA -0.077 4.478 4.556 -0.001 0.000 0.300 384 H C 2.125 177.443 175.328 -0.016 0.000 1.082 384 H CA 1.188 57.234 56.048 -0.003 0.000 1.308 384 H CB -0.171 29.594 29.762 0.004 0.000 1.375 384 H HN 0.019 nan 8.280 nan 0.000 0.495 385 L N 0.568 121.885 121.223 0.157 0.000 2.042 385 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 385 L C 1.865 178.689 176.870 -0.077 0.000 1.076 385 L CA 1.177 56.091 54.840 0.123 0.000 0.749 385 L CB -0.224 42.012 42.059 0.295 0.000 0.893 385 L HN 0.330 nan 8.230 nan 0.000 0.432 386 D N -0.469 119.936 120.400 0.009 0.000 2.178 386 D HA -0.121 4.518 4.640 -0.001 0.000 0.201 386 D C 2.253 178.373 176.300 -0.301 0.000 0.980 386 D CA 0.887 54.778 54.000 -0.182 0.000 0.842 386 D CB -0.084 40.760 40.800 0.072 0.000 0.948 386 D HN 0.190 nan 8.370 nan 0.000 0.472 387 R N -0.245 120.161 120.500 -0.158 0.000 2.280 387 R HA 0.197 4.537 4.340 -0.001 0.000 0.195 387 R C 0.917 177.126 176.300 -0.152 0.000 0.935 387 R CA -0.105 55.917 56.100 -0.130 0.000 1.033 387 R CB -0.161 30.112 30.300 -0.046 0.000 0.964 387 R HN 0.287 nan 8.270 nan 0.000 0.489 388 M N 2.265 121.757 119.600 -0.180 0.000 2.250 388 M HA -0.022 4.457 4.480 -0.001 0.000 0.337 388 M C 0.575 176.749 176.300 -0.210 0.000 1.161 388 M CA 0.611 55.811 55.300 -0.168 0.000 1.088 388 M CB 0.373 32.878 32.600 -0.158 0.000 1.639 388 M HN -0.057 nan 8.290 nan 0.000 0.447 389 K N 1.790 122.102 120.400 -0.146 0.000 2.202 389 K HA 0.211 4.530 4.320 -0.001 0.000 0.264 389 K C -0.272 176.242 176.600 -0.144 0.000 1.010 389 K CA -0.811 55.395 56.287 -0.136 0.000 0.940 389 K CB 0.355 32.803 32.500 -0.087 0.000 0.983 389 K HN 0.515 nan 8.250 nan 0.000 0.475 390 N N 1.011 119.629 118.700 -0.137 0.000 2.356 390 N HA -0.156 4.584 4.740 -0.001 0.000 0.252 390 N C -0.298 175.153 175.510 -0.098 0.000 1.241 390 N CA 1.490 54.467 53.050 -0.122 0.000 0.861 390 N CB 0.244 38.675 38.487 -0.092 0.000 1.075 390 N HN 0.943 nan 8.380 nan 0.000 0.461 391 S N 0.196 115.828 115.700 -0.113 0.000 3.171 391 S HA -0.248 4.222 4.470 -0.001 0.000 0.279 391 S C 0.388 174.945 174.600 -0.073 0.000 1.294 391 S CA 0.467 58.604 58.200 -0.105 0.000 1.077 391 S CB -2.682 60.477 63.200 -0.069 0.000 1.298 391 S HN 0.773 nan 8.310 nan 0.000 0.666 392 C N 2.031 121.285 119.300 -0.076 0.000 2.662 392 C HA 0.594 5.053 4.460 -0.001 0.000 0.420 392 C C 0.798 175.769 174.990 -0.031 0.000 1.314 392 C CA -0.429 58.561 59.018 -0.046 0.000 1.963 392 C CB -0.875 26.827 27.740 -0.062 0.000 2.686 392 C HN 0.579 nan 8.230 nan 0.000 0.609 393 I N 5.800 126.373 120.570 0.005 0.000 2.392 393 I HA 0.421 4.590 4.170 -0.001 0.000 0.295 393 I C -0.392 175.731 176.117 0.009 0.000 0.985 393 I CA -0.319 60.995 61.300 0.024 0.000 1.221 393 I CB 1.521 39.566 38.000 0.076 0.000 1.366 393 I HN 0.336 nan 8.210 nan 0.000 0.467 394 V N 5.483 125.406 119.914 0.014 0.000 2.444 394 V HA 0.383 4.502 4.120 -0.001 0.000 0.294 394 V C -0.535 175.568 176.094 0.014 0.000 1.022 394 V CA -0.529 61.778 62.300 0.011 0.000 0.850 394 V CB 1.595 33.431 31.823 0.022 0.000 0.992 394 V HN 0.878 nan 8.190 nan 0.000 0.426 395 C N 4.872 124.170 119.300 -0.003 0.000 2.626 395 C HA 0.741 5.201 4.460 -0.001 0.000 0.310 395 C C -0.550 174.433 174.990 -0.011 0.000 1.191 395 C CA -0.468 58.546 59.018 -0.006 0.000 1.517 395 C CB 1.567 29.290 27.740 -0.029 0.000 2.102 395 C HN 0.963 nan 8.230 nan 0.000 0.479 396 N N 4.331 123.029 118.700 -0.004 0.000 2.443 396 N HA 0.526 5.265 4.740 -0.001 0.000 0.269 396 N C -0.167 175.335 175.510 -0.013 0.000 0.985 396 N CA -0.339 52.708 53.050 -0.006 0.000 0.921 396 N CB 0.938 39.424 38.487 -0.003 0.000 1.195 396 N HN 0.746 nan 8.380 nan 0.000 0.492 397 M N 1.566 121.155 119.600 -0.018 0.000 2.484 397 M HA 0.324 4.804 4.480 -0.001 0.000 0.307 397 M C 0.959 177.255 176.300 -0.007 0.000 1.149 397 M CA -0.496 54.789 55.300 -0.025 0.000 0.972 397 M CB 0.964 33.535 32.600 -0.048 0.000 1.400 397 M HN 0.532 nan 8.290 nan 0.000 0.508 398 G N 0.290 109.101 108.800 0.018 0.000 3.329 398 G HA2 0.218 4.178 3.960 -0.001 0.000 0.180 398 G HA3 0.218 4.178 3.960 -0.001 0.000 0.180 398 G C -0.333 174.627 174.900 0.100 0.000 1.640 398 G CA -0.201 44.938 45.100 0.064 0.000 1.018 398 G HN 0.458 nan 8.290 nan 0.000 0.581 399 H N -0.701 118.364 119.070 -0.008 0.000 2.595 399 H HA 0.575 5.131 4.556 -0.001 0.000 0.346 399 H C 0.865 176.197 175.328 0.007 0.000 1.181 399 H CA 0.127 56.174 56.048 -0.003 0.000 1.242 399 H CB 1.135 30.889 29.762 -0.014 0.000 1.652 399 H HN 0.611 nan 8.280 nan 0.000 0.548 400 S N 0.899 116.414 115.700 -0.308 0.000 4.037 400 S HA -0.373 4.097 4.470 -0.001 0.000 0.541 400 S C 0.846 175.297 174.600 -0.247 0.000 1.833 400 S CA 2.535 60.556 58.200 -0.298 0.000 4.032 400 S CB -1.233 61.736 63.200 -0.386 0.000 1.234 400 S HN 1.157 nan 8.310 nan 0.000 0.625 401 N N -0.395 118.169 118.700 -0.228 0.000 2.286 401 N HA 0.159 4.898 4.740 -0.001 0.000 0.245 401 N C 0.156 175.616 175.510 -0.084 0.000 1.363 401 N CA 0.815 53.797 53.050 -0.112 0.000 0.822 401 N CB -0.301 38.161 38.487 -0.042 0.000 1.345 401 N HN 0.614 nan 8.380 nan 0.000 0.494 402 T N -3.252 111.217 114.554 -0.143 0.000 3.040 402 T HA 0.206 4.555 4.350 -0.001 0.000 0.250 402 T C 1.099 175.810 174.700 0.017 0.000 1.058 402 T CA 0.088 62.165 62.100 -0.039 0.000 0.988 402 T CB 0.228 69.092 68.868 -0.007 0.000 0.993 402 T HN 0.043 nan 8.240 nan 0.000 0.519 403 E N 1.202 121.403 120.200 0.001 0.000 2.110 403 E HA 0.033 4.383 4.350 -0.001 0.000 0.193 403 E C 0.167 176.802 176.600 0.059 0.000 0.988 403 E CA 0.771 57.208 56.400 0.060 0.000 0.804 403 E CB -0.068 29.667 29.700 0.058 0.000 0.745 403 E HN 0.599 nan 8.360 nan 0.000 0.458 404 I N 1.620 122.219 120.570 0.049 0.000 2.378 404 I HA 0.069 4.238 4.170 -0.001 0.000 0.291 404 I C -0.053 176.110 176.117 0.076 0.000 0.992 404 I CA -0.635 60.707 61.300 0.070 0.000 1.154 404 I CB 1.513 39.553 38.000 0.067 0.000 1.315 404 I HN -0.253 nan 8.210 nan 0.000 0.448 405 D N 6.067 126.521 120.400 0.091 0.000 2.608 405 D HA 0.088 4.728 4.640 -0.001 0.000 0.224 405 D C 1.060 177.423 176.300 0.105 0.000 1.123 405 D CA 0.119 54.170 54.000 0.085 0.000 1.030 405 D CB 0.594 41.440 40.800 0.077 0.000 1.093 405 D HN 0.300 nan 8.370 nan 0.000 0.497 406 V N 1.999 121.983 119.914 0.117 0.000 2.392 406 V HA -0.262 3.858 4.120 -0.001 0.000 0.249 406 V C 2.725 178.927 176.094 0.181 0.000 1.059 406 V CA 2.208 64.616 62.300 0.180 0.000 1.051 406 V CB -0.937 31.000 31.823 0.190 0.000 0.658 406 V HN 0.680 nan 8.190 nan 0.000 0.455 407 T N -0.851 113.763 114.554 0.101 0.000 2.929 407 T HA -0.172 4.177 4.350 -0.001 0.000 0.271 407 T C 1.882 176.624 174.700 0.070 0.000 1.085 407 T CA 1.718 63.855 62.100 0.062 0.000 1.125 407 T CB -0.482 68.403 68.868 0.029 0.000 0.874 407 T HN 0.643 nan 8.240 nan 0.000 0.494 408 S N 0.918 116.668 115.700 0.083 0.000 2.489 408 S HA 0.180 4.649 4.470 -0.001 0.000 0.228 408 S C 1.731 176.377 174.600 0.078 0.000 0.995 408 S CA 0.134 58.376 58.200 0.070 0.000 0.934 408 S CB -0.713 62.528 63.200 0.068 0.000 0.771 408 S HN 0.588 nan 8.310 nan 0.000 0.522 409 L N 0.008 121.314 121.223 0.138 0.000 2.612 409 L HA 0.334 4.674 4.340 -0.001 0.000 0.230 409 L C 1.228 178.282 176.870 0.307 0.000 1.140 409 L CA 0.055 54.983 54.840 0.147 0.000 0.896 409 L CB -0.133 42.023 42.059 0.162 0.000 1.065 409 L HN 0.078 nan 8.230 nan 0.000 0.447 410 R N -0.054 120.557 120.500 0.185 0.000 4.048 410 R HA 0.214 4.554 4.340 -0.001 0.000 0.290 410 R C -0.486 175.830 176.300 0.027 0.000 1.519 410 R CA -0.044 56.106 56.100 0.084 0.000 1.446 410 R CB 0.345 30.604 30.300 -0.069 0.000 1.455 410 R HN -0.021 nan 8.270 nan 0.000 0.706 411 T N 0.262 114.835 114.554 0.033 0.000 2.895 411 T HA 0.222 4.571 4.350 -0.001 0.000 0.283 411 T C -1.757 172.937 174.700 -0.009 0.000 1.014 411 T CA -1.751 60.345 62.100 -0.006 0.000 1.037 411 T CB 1.928 70.779 68.868 -0.028 0.000 1.006 411 T HN 0.013 nan 8.240 nan 0.000 0.468 412 P HA -0.128 nan 4.420 nan 0.000 0.219 412 P C 1.525 178.817 177.300 -0.014 0.000 1.146 412 P CA 0.624 63.719 63.100 -0.008 0.000 0.808 412 P CB 0.219 31.914 31.700 -0.008 0.000 0.779 413 E N 0.127 120.306 120.200 -0.035 0.000 2.347 413 E HA -0.086 4.264 4.350 -0.001 0.000 0.196 413 E C 0.252 176.794 176.600 -0.096 0.000 1.008 413 E CA 0.474 56.845 56.400 -0.049 0.000 0.852 413 E CB -0.465 29.207 29.700 -0.046 0.000 0.783 413 E HN 0.269 nan 8.360 nan 0.000 0.505 414 L N 2.067 123.215 121.223 -0.125 0.000 2.325 414 L HA 0.295 4.635 4.340 -0.001 0.000 0.279 414 L C 0.102 176.967 176.870 -0.007 0.000 1.054 414 L CA -0.496 54.227 54.840 -0.195 0.000 0.804 414 L CB 1.712 43.567 42.059 -0.340 0.000 1.200 414 L HN -0.030 nan 8.230 nan 0.000 0.436 415 T N -1.952 112.586 114.554 -0.026 0.000 2.786 415 T HA 0.434 4.784 4.350 -0.001 0.000 0.283 415 T C -1.074 173.676 174.700 0.083 0.000 0.992 415 T CA -0.653 61.499 62.100 0.087 0.000 0.954 415 T CB 0.620 69.520 68.868 0.053 0.000 0.934 415 T HN 0.277 nan 8.240 nan 0.000 0.440 416 W N 1.859 123.145 121.300 -0.023 0.000 2.361 416 W HA 0.565 5.224 4.660 -0.001 0.000 0.309 416 W C 0.505 177.030 176.519 0.010 0.000 1.122 416 W CA -0.662 56.682 57.345 -0.001 0.000 1.208 416 W CB 0.966 30.418 29.460 -0.013 0.000 1.246 416 W HN 0.779 nan 8.180 nan 0.000 0.490 417 E N 3.104 123.415 120.200 0.184 0.000 2.279 417 E HA 0.257 4.607 4.350 -0.001 0.000 0.252 417 E C -0.592 176.038 176.600 0.050 0.000 0.894 417 E CA -0.865 55.594 56.400 0.098 0.000 0.785 417 E CB 0.783 30.518 29.700 0.059 0.000 1.237 417 E HN 0.369 nan 8.360 nan 0.000 0.418 418 R N 4.208 124.743 120.500 0.058 0.000 2.351 418 R HA 0.068 4.407 4.340 -0.001 0.000 0.321 418 R C 1.264 177.533 176.300 -0.050 0.000 1.182 418 R CA -0.010 56.104 56.100 0.023 0.000 1.011 418 R CB 0.264 30.595 30.300 0.051 0.000 1.048 418 R HN 0.499 nan 8.270 nan 0.000 0.490 419 V N 1.366 121.188 119.914 -0.152 0.000 2.548 419 V HA 0.063 4.182 4.120 -0.001 0.000 0.249 419 V C 0.779 176.811 176.094 -0.103 0.000 1.055 419 V CA 0.799 62.982 62.300 -0.195 0.000 1.065 419 V CB -0.428 31.134 31.823 -0.435 0.000 0.681 419 V HN 0.594 nan 8.190 nan 0.000 0.462 420 R N -0.735 119.724 120.500 -0.069 0.000 2.846 420 R HA 0.564 4.904 4.340 -0.001 0.000 0.263 420 R C -0.518 175.779 176.300 -0.006 0.000 1.080 420 R CA -0.247 55.836 56.100 -0.028 0.000 0.961 420 R CB 1.244 31.534 30.300 -0.016 0.000 1.231 420 R HN 0.124 nan 8.270 nan 0.000 0.465 421 S N 0.863 116.565 115.700 0.002 0.000 2.533 421 S HA -0.032 4.438 4.470 -0.001 0.000 0.282 421 S C 0.114 174.728 174.600 0.022 0.000 1.304 421 S CA 0.539 58.745 58.200 0.010 0.000 1.063 421 S CB 0.098 63.302 63.200 0.007 0.000 0.881 421 S HN 0.620 nan 8.310 nan 0.000 0.493 422 Q N 0.284 120.103 119.800 0.032 0.000 2.452 422 Q HA -0.166 4.173 4.340 -0.001 0.000 0.248 422 Q C -0.915 175.121 176.000 0.061 0.000 0.874 422 Q CA 0.871 56.702 55.803 0.047 0.000 1.208 422 Q CB -1.735 27.025 28.738 0.038 0.000 1.569 422 Q HN 0.505 nan 8.270 nan 0.000 0.579 423 V N 1.030 120.977 119.914 0.055 0.000 2.443 423 V HA 0.395 4.514 4.120 -0.001 0.000 0.293 423 V C -0.196 175.934 176.094 0.059 0.000 1.021 423 V CA -0.644 61.695 62.300 0.064 0.000 0.848 423 V CB 1.980 33.831 31.823 0.046 0.000 0.998 423 V HN 0.055 nan 8.190 nan 0.000 0.424 424 D N 1.919 122.383 120.400 0.108 0.000 2.350 424 D HA 0.425 5.065 4.640 -0.001 0.000 0.245 424 D C -0.638 175.753 176.300 0.152 0.000 1.036 424 D CA -0.431 53.634 54.000 0.109 0.000 0.848 424 D CB 2.019 42.932 40.800 0.189 0.000 1.307 424 D HN 0.615 nan 8.370 nan 0.000 0.469 425 H N 0.451 119.487 119.070 -0.057 0.000 2.581 425 H HA 0.329 4.884 4.556 -0.001 0.000 0.308 425 H C -0.444 174.770 175.328 -0.191 0.000 1.040 425 H CA -0.764 55.234 56.048 -0.083 0.000 1.231 425 H CB 1.417 31.166 29.762 -0.022 0.000 1.396 425 H HN -0.015 nan 8.280 nan 0.000 0.467 426 V N 6.582 126.379 119.914 -0.196 0.000 2.320 426 V HA 0.140 4.259 4.120 -0.001 0.000 0.265 426 V C 0.182 176.224 176.094 -0.086 0.000 1.048 426 V CA -0.459 61.578 62.300 -0.438 0.000 0.865 426 V CB -0.219 31.135 31.823 -0.781 0.000 1.043 426 V HN 0.528 nan 8.190 nan 0.000 0.474 427 I N 4.273 124.811 120.570 -0.053 0.000 2.331 427 I HA 0.293 4.463 4.170 -0.001 0.000 0.292 427 I C 0.459 176.629 176.117 0.089 0.000 0.998 427 I CA -0.043 61.324 61.300 0.111 0.000 1.267 427 I CB 0.667 38.715 38.000 0.081 0.000 1.386 427 I HN 0.504 nan 8.210 nan 0.000 0.476 428 W N 6.421 127.690 121.300 -0.051 0.000 2.086 428 W HA 0.170 4.829 4.660 -0.001 0.000 0.355 428 W C -1.330 175.182 176.519 -0.012 0.000 1.313 428 W CA -1.186 56.141 57.345 -0.029 0.000 1.358 428 W CB 0.479 29.921 29.460 -0.031 0.000 1.166 428 W HN 0.365 nan 8.180 nan 0.000 0.630 429 P HA -0.179 nan 4.420 nan 0.000 0.220 429 P C 0.560 177.926 177.300 0.109 0.000 1.148 429 P CA 1.748 64.913 63.100 0.108 0.000 0.803 429 P CB -0.022 31.727 31.700 0.081 0.000 0.782 430 D N -2.314 118.170 120.400 0.140 0.000 2.349 430 D HA 0.127 4.766 4.640 -0.001 0.000 0.224 430 D C 1.442 177.783 176.300 0.068 0.000 1.029 430 D CA 0.663 54.714 54.000 0.085 0.000 0.879 430 D CB -0.640 40.197 40.800 0.062 0.000 0.906 430 D HN 0.182 nan 8.370 nan 0.000 0.528 431 G N 0.259 109.116 108.800 0.095 0.000 2.232 431 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.226 431 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.226 431 G C 0.286 175.224 174.900 0.062 0.000 0.996 431 G CA -0.031 45.111 45.100 0.070 0.000 0.626 431 G HN 0.502 nan 8.290 nan 0.000 0.509 432 K N 1.835 122.267 120.400 0.054 0.000 2.447 432 K HA 0.278 4.598 4.320 -0.001 0.000 0.281 432 K C 0.786 177.429 176.600 0.071 0.000 1.031 432 K CA -0.081 56.196 56.287 -0.018 0.000 1.019 432 K CB 0.183 32.584 32.500 -0.165 0.000 0.918 432 K HN 0.641 nan 8.250 nan 0.000 0.476 433 R N 1.974 122.472 120.500 -0.003 0.000 2.778 433 R HA 0.467 4.806 4.340 -0.001 0.000 0.277 433 R C -0.975 175.280 176.300 -0.074 0.000 0.977 433 R CA -0.860 55.248 56.100 0.014 0.000 0.950 433 R CB 1.489 31.736 30.300 -0.088 0.000 1.165 433 R HN 0.289 nan 8.270 nan 0.000 0.474 434 V N -0.224 119.685 119.914 -0.008 0.000 2.540 434 V HA 0.457 4.576 4.120 -0.001 0.000 0.302 434 V C -0.237 175.806 176.094 -0.085 0.000 1.035 434 V CA -0.966 61.304 62.300 -0.050 0.000 0.873 434 V CB 1.757 33.589 31.823 0.015 0.000 0.992 434 V HN 0.547 nan 8.190 nan 0.000 0.428 435 V N 6.402 126.257 119.914 -0.099 0.000 2.387 435 V HA 0.293 4.413 4.120 -0.001 0.000 0.260 435 V C 0.069 176.186 176.094 0.039 0.000 1.054 435 V CA 0.069 62.364 62.300 -0.007 0.000 0.967 435 V CB 0.620 32.444 31.823 0.001 0.000 1.036 435 V HN 0.812 nan 8.190 nan 0.000 0.481 436 L N 7.351 128.602 121.223 0.047 0.000 2.280 436 L HA 0.546 4.885 4.340 -0.001 0.000 0.287 436 L C -0.313 176.601 176.870 0.074 0.000 1.023 436 L CA 0.053 54.914 54.840 0.035 0.000 0.819 436 L CB 1.025 43.069 42.059 -0.024 0.000 1.212 436 L HN 0.480 nan 8.230 nan 0.000 0.420 437 L N 6.505 127.770 121.223 0.069 0.000 2.326 437 L HA 0.510 4.849 4.340 -0.001 0.000 0.278 437 L C 1.395 178.307 176.870 0.070 0.000 1.092 437 L CA -0.346 54.536 54.840 0.070 0.000 0.810 437 L CB 1.080 43.173 42.059 0.056 0.000 1.153 437 L HN 0.929 nan 8.230 nan 0.000 0.439 438 A N 2.252 125.115 122.820 0.072 0.000 2.774 438 A HA -0.274 4.045 4.320 -0.001 0.000 0.290 438 A C 0.865 178.498 177.584 0.081 0.000 1.484 438 A CA 1.334 53.409 52.037 0.064 0.000 0.863 438 A CB -1.974 17.051 19.000 0.041 0.000 0.989 438 A HN 1.007 nan 8.150 nan 0.000 0.554 439 E N -3.773 116.505 120.200 0.131 0.000 2.476 439 E HA -0.186 4.163 4.350 -0.001 0.000 0.251 439 E C 1.227 177.903 176.600 0.126 0.000 1.130 439 E CA 1.336 57.846 56.400 0.183 0.000 0.736 439 E CB -1.815 27.976 29.700 0.152 0.000 1.298 439 E HN 2.480 nan 8.360 nan 0.000 0.400 440 G N -0.463 108.393 108.800 0.093 0.000 2.159 440 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.256 440 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.256 440 G C 0.304 175.215 174.900 0.018 0.000 0.977 440 G CA 0.560 45.694 45.100 0.057 0.000 0.652 440 G HN 0.296 nan 8.290 nan 0.000 0.531 441 R N -0.814 119.697 120.500 0.019 0.000 2.549 441 R HA 0.697 5.036 4.340 -0.001 0.000 0.259 441 R C 0.510 176.811 176.300 0.001 0.000 1.095 441 R CA -0.916 55.183 56.100 -0.002 0.000 1.148 441 R CB 0.907 31.210 30.300 0.005 0.000 1.181 441 R HN 0.180 nan 8.270 nan 0.000 0.571 442 L N 1.885 123.106 121.223 -0.004 0.000 2.416 442 L HA 0.012 4.352 4.340 -0.001 0.000 0.272 442 L C 1.147 178.021 176.870 0.007 0.000 1.161 442 L CA 0.150 54.990 54.840 0.000 0.000 0.845 442 L CB 0.632 42.692 42.059 0.002 0.000 1.119 442 L HN 0.601 nan 8.230 nan 0.000 0.464 443 L N 3.345 124.571 121.223 0.005 0.000 2.072 443 L HA -0.181 4.159 4.340 -0.001 0.000 0.205 443 L C 2.235 179.112 176.870 0.011 0.000 1.079 443 L CA 0.993 55.840 54.840 0.011 0.000 0.752 443 L CB -0.439 41.627 42.059 0.013 0.000 0.906 443 L HN 0.844 nan 8.230 nan 0.000 0.436 444 N N 1.019 119.721 118.700 0.003 0.000 2.348 444 N HA -0.226 4.513 4.740 -0.001 0.000 0.185 444 N C 1.523 177.048 175.510 0.024 0.000 1.019 444 N CA 1.500 54.555 53.050 0.008 0.000 0.880 444 N CB -0.710 37.767 38.487 -0.017 0.000 0.965 444 N HN 0.371 nan 8.380 nan 0.000 0.437 445 L N -0.786 120.451 121.223 0.023 0.000 2.551 445 L HA 0.092 4.432 4.340 -0.001 0.000 0.228 445 L C 0.255 177.137 176.870 0.020 0.000 1.153 445 L CA 0.486 55.343 54.840 0.029 0.000 0.851 445 L CB -0.049 42.029 42.059 0.031 0.000 0.959 445 L HN 0.065 nan 8.230 nan 0.000 0.451 446 S N -2.251 113.457 115.700 0.014 0.000 2.598 446 S HA 0.224 4.693 4.470 -0.001 0.000 0.209 446 S C 0.007 174.612 174.600 0.008 0.000 1.029 446 S CA -0.600 57.602 58.200 0.004 0.000 1.172 446 S CB 0.735 63.934 63.200 -0.001 0.000 1.427 446 S HN 0.250 nan 8.310 nan 0.000 0.418 447 C N -0.187 119.123 119.300 0.015 0.000 3.193 447 C HA 0.470 4.929 4.460 -0.001 0.000 0.411 447 C C 1.131 176.137 174.990 0.027 0.000 1.682 447 C CA 0.082 59.112 59.018 0.021 0.000 2.131 447 C CB 0.112 27.867 27.740 0.026 0.000 2.471 447 C HN 0.555 nan 8.230 nan 0.000 0.546 448 S N -0.162 115.563 115.700 0.042 0.000 3.132 448 S HA 0.712 5.181 4.470 -0.001 0.000 0.322 448 S C -0.641 173.992 174.600 0.055 0.000 1.124 448 S CA 0.049 58.281 58.200 0.053 0.000 0.906 448 S CB 1.453 64.703 63.200 0.083 0.000 1.349 448 S HN 0.654 nan 8.310 nan 0.000 0.686 449 T N -1.653 112.940 114.554 0.065 0.000 2.901 449 T HA 0.679 5.029 4.350 -0.001 0.000 0.293 449 T C -0.740 173.997 174.700 0.062 0.000 1.084 449 T CA -0.694 61.432 62.100 0.043 0.000 1.008 449 T CB 1.309 70.176 68.868 -0.003 0.000 1.170 449 T HN 0.471 nan 8.240 nan 0.000 0.509 450 V N 2.670 122.597 119.914 0.021 0.000 2.508 450 V HA 0.407 4.526 4.120 -0.001 0.000 0.281 450 V C -2.287 173.696 176.094 -0.185 0.000 1.041 450 V CA -1.757 60.490 62.300 -0.087 0.000 1.016 450 V CB 0.281 32.112 31.823 0.013 0.000 0.984 450 V HN 0.836 nan 8.190 nan 0.000 0.478 451 P HA 0.151 nan 4.420 nan 0.000 0.266 451 P C 0.957 178.215 177.300 -0.070 0.000 1.195 451 P CA 0.121 63.116 63.100 -0.175 0.000 0.768 451 P CB 0.459 32.039 31.700 -0.200 0.000 0.838 452 T N 1.154 115.697 114.554 -0.018 0.000 2.849 452 T HA -0.180 4.169 4.350 -0.001 0.000 0.270 452 T C 1.301 176.001 174.700 -0.001 0.000 1.066 452 T CA 1.241 63.331 62.100 -0.017 0.000 1.130 452 T CB -0.753 68.103 68.868 -0.020 0.000 0.864 452 T HN 0.362 nan 8.240 nan 0.000 0.481 453 F N 1.335 121.258 119.950 -0.044 0.000 2.186 453 F HA -0.091 4.436 4.527 -0.001 0.000 0.299 453 F C 2.223 177.963 175.800 -0.099 0.000 1.090 453 F CA 0.742 58.726 58.000 -0.026 0.000 1.307 453 F CB -0.160 38.875 39.000 0.059 0.000 1.019 453 F HN -0.076 nan 8.300 nan 0.000 0.489 454 V N 0.238 120.245 119.914 0.155 0.000 2.358 454 V HA -0.298 3.821 4.120 -0.001 0.000 0.246 454 V C 2.352 178.428 176.094 -0.031 0.000 1.047 454 V CA 1.729 64.087 62.300 0.096 0.000 1.035 454 V CB -0.759 31.115 31.823 0.085 0.000 0.658 454 V HN 0.326 nan 8.190 nan 0.000 0.452 455 L N -0.103 121.095 121.223 -0.042 0.000 2.046 455 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 455 L C 2.776 179.595 176.870 -0.084 0.000 1.077 455 L CA 1.897 56.711 54.840 -0.044 0.000 0.747 455 L CB -0.491 41.544 42.059 -0.039 0.000 0.896 455 L HN 0.381 nan 8.230 nan 0.000 0.432 456 S N -0.134 115.481 115.700 -0.142 0.000 2.353 456 S HA -0.183 4.286 4.470 -0.001 0.000 0.222 456 S C 2.012 176.560 174.600 -0.086 0.000 1.035 456 S CA 1.190 59.308 58.200 -0.138 0.000 1.025 456 S CB -0.139 62.904 63.200 -0.263 0.000 0.902 456 S HN 0.238 nan 8.310 nan 0.000 0.440 457 I N 1.433 121.791 120.570 -0.353 0.000 2.118 457 I HA -0.171 3.999 4.170 -0.001 0.000 0.241 457 I C 2.523 178.510 176.117 -0.217 0.000 1.070 457 I CA 1.829 62.796 61.300 -0.555 0.000 1.327 457 I CB -2.052 35.504 38.000 -0.740 0.000 1.034 457 I HN 0.370 nan 8.210 nan 0.000 0.405 458 T N 1.376 115.859 114.554 -0.117 0.000 2.652 458 T HA -0.145 4.205 4.350 -0.001 0.000 0.267 458 T C 2.079 176.767 174.700 -0.020 0.000 1.039 458 T CA 1.754 63.834 62.100 -0.032 0.000 1.153 458 T CB -0.445 68.432 68.868 0.014 0.000 0.863 458 T HN 0.481 nan 8.240 nan 0.000 0.428 459 A N 1.318 124.121 122.820 -0.028 0.000 1.908 459 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 459 A C 2.565 180.132 177.584 -0.029 0.000 1.181 459 A CA 2.253 54.278 52.037 -0.020 0.000 0.627 459 A CB -1.357 17.617 19.000 -0.044 0.000 0.818 459 A HN 0.499 nan 8.150 nan 0.000 0.445 460 T N -0.159 114.369 114.554 -0.044 0.000 2.746 460 T HA -0.124 4.226 4.350 -0.001 0.000 0.267 460 T C 1.994 176.674 174.700 -0.033 0.000 1.039 460 T CA 1.951 64.022 62.100 -0.049 0.000 1.142 460 T CB -0.574 68.288 68.868 -0.010 0.000 0.866 460 T HN 0.591 nan 8.240 nan 0.000 0.444 461 T N 2.155 116.693 114.554 -0.027 0.000 2.746 461 T HA -0.111 4.238 4.350 -0.001 0.000 0.267 461 T C 2.145 176.855 174.700 0.018 0.000 1.039 461 T CA 1.114 63.213 62.100 -0.002 0.000 1.142 461 T CB -0.264 68.602 68.868 -0.003 0.000 0.866 461 T HN 0.460 nan 8.240 nan 0.000 0.444 462 Q N 0.505 120.318 119.800 0.021 0.000 2.046 462 Q HA -0.001 4.338 4.340 -0.001 0.000 0.200 462 Q C 2.785 178.810 176.000 0.041 0.000 0.975 462 Q CA 1.396 57.223 55.803 0.039 0.000 0.836 462 Q CB -0.330 28.443 28.738 0.058 0.000 0.896 462 Q HN 0.555 nan 8.270 nan 0.000 0.428 463 A N 0.830 123.668 122.820 0.030 0.000 1.877 463 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 463 A C 2.044 179.652 177.584 0.041 0.000 1.186 463 A CA 1.222 53.276 52.037 0.029 0.000 0.620 463 A CB -0.727 18.275 19.000 0.003 0.000 0.822 463 A HN 0.304 nan 8.150 nan 0.000 0.443 464 L N -0.998 120.252 121.223 0.044 0.000 2.141 464 L HA -0.129 4.211 4.340 -0.001 0.000 0.209 464 L C 2.998 179.907 176.870 0.065 0.000 1.094 464 L CA 0.811 55.695 54.840 0.074 0.000 0.763 464 L CB -0.430 41.685 42.059 0.093 0.000 0.908 464 L HN 0.451 nan 8.230 nan 0.000 0.437 465 A N -0.031 122.815 122.820 0.044 0.000 1.968 465 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 465 A C 2.207 179.801 177.584 0.017 0.000 1.169 465 A CA 1.123 53.172 52.037 0.021 0.000 0.638 465 A CB -0.396 18.612 19.000 0.012 0.000 0.812 465 A HN 0.341 nan 8.150 nan 0.000 0.446 466 L N -0.692 120.553 121.223 0.037 0.000 2.095 466 L HA -0.058 4.282 4.340 -0.001 0.000 0.204 466 L C 2.381 179.302 176.870 0.086 0.000 1.080 466 L CA 0.895 55.763 54.840 0.046 0.000 0.759 466 L CB -0.434 41.649 42.059 0.040 0.000 0.914 466 L HN 0.322 nan 8.230 nan 0.000 0.439 467 I N -0.176 120.446 120.570 0.088 0.000 2.208 467 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 467 I C 2.584 178.783 176.117 0.137 0.000 1.097 467 I CA 1.143 62.518 61.300 0.125 0.000 1.363 467 I CB -0.167 37.896 38.000 0.106 0.000 1.051 467 I HN 0.301 nan 8.210 nan 0.000 0.413 468 E N 1.631 121.891 120.200 0.100 0.000 2.001 468 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 468 E C 2.168 178.826 176.600 0.095 0.000 1.002 468 E CA 1.610 58.069 56.400 0.098 0.000 0.819 468 E CB -0.475 29.272 29.700 0.079 0.000 0.769 468 E HN 0.333 nan 8.360 nan 0.000 0.454 469 L N -0.101 121.133 121.223 0.018 0.000 2.081 469 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 469 L C 2.534 179.445 176.870 0.068 0.000 1.080 469 L CA 1.643 56.470 54.840 -0.021 0.000 0.754 469 L CB -0.626 41.374 42.059 -0.098 0.000 0.893 469 L HN 0.315 nan 8.230 nan 0.000 0.433 470 Y N 1.063 121.355 120.300 -0.013 0.000 2.163 470 Y HA -0.176 4.373 4.550 -0.001 0.000 0.288 470 Y C 2.332 178.233 175.900 0.002 0.000 1.136 470 Y CA 1.583 59.676 58.100 -0.010 0.000 1.147 470 Y CB -0.166 38.290 38.460 -0.006 0.000 0.987 470 Y HN 0.177 nan 8.280 nan 0.000 0.509 471 N N 0.728 119.406 118.700 -0.036 0.000 2.398 471 N HA 0.126 4.865 4.740 -0.001 0.000 0.188 471 N C 0.079 175.552 175.510 -0.062 0.000 1.122 471 N CA 0.637 53.620 53.050 -0.112 0.000 0.866 471 N CB -0.092 38.404 38.487 0.015 0.000 0.970 471 N HN 0.258 nan 8.380 nan 0.000 0.462 472 A N 2.687 125.508 122.820 0.002 0.000 2.488 472 A HA 0.303 4.622 4.320 -0.001 0.000 0.249 472 A C -1.926 175.643 177.584 -0.025 0.000 1.083 472 A CA -0.742 51.325 52.037 0.050 0.000 0.768 472 A CB -0.095 19.054 19.000 0.248 0.000 1.017 472 A HN 0.020 nan 8.150 nan 0.000 0.496 473 P HA 0.292 nan 4.420 nan 0.000 0.276 473 P C -0.431 176.820 177.300 -0.082 0.000 1.244 473 P CA -0.596 62.456 63.100 -0.080 0.000 0.801 473 P CB 0.508 32.156 31.700 -0.088 0.000 1.006 474 E N -0.122 120.037 120.200 -0.067 0.000 2.383 474 E HA 0.365 4.714 4.350 -0.001 0.000 0.264 474 E C 0.637 177.193 176.600 -0.074 0.000 1.050 474 E CA -0.348 56.019 56.400 -0.055 0.000 0.896 474 E CB -0.228 29.449 29.700 -0.038 0.000 0.982 474 E HN 0.735 nan 8.360 nan 0.000 0.424 475 G N 2.594 111.351 108.800 -0.072 0.000 2.241 475 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.244 475 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.244 475 G C 1.124 175.929 174.900 -0.159 0.000 0.998 475 G CA 0.375 45.425 45.100 -0.082 0.000 0.621 475 G HN 0.594 nan 8.290 nan 0.000 0.519 476 R N -0.636 119.705 120.500 -0.265 0.000 2.127 476 R HA 0.254 4.593 4.340 -0.001 0.000 0.217 476 R C -0.136 175.636 176.300 -0.880 0.000 1.074 476 R CA 1.015 56.793 56.100 -0.536 0.000 0.991 476 R CB 0.058 29.999 30.300 -0.599 0.000 0.895 476 R HN 0.425 nan 8.270 nan 0.000 0.450 477 Y N -0.829 119.294 120.300 -0.295 0.000 2.421 477 Y HA 0.411 4.961 4.550 -0.001 0.000 0.339 477 Y C 0.380 176.205 175.900 -0.126 0.000 0.996 477 Y CA -0.672 57.125 58.100 -0.505 0.000 1.046 477 Y CB 1.547 39.633 38.460 -0.622 0.000 1.226 477 Y HN -0.150 nan 8.280 nan 0.000 0.445 478 K N 0.864 121.420 120.400 0.259 0.000 2.531 478 K HA 0.513 4.833 4.320 -0.001 0.000 0.265 478 K C -0.133 176.635 176.600 0.280 0.000 1.045 478 K CA -0.771 55.657 56.287 0.234 0.000 1.040 478 K CB 0.186 32.804 32.500 0.197 0.000 1.436 478 K HN 0.759 nan 8.250 nan 0.000 0.571 479 Q N 1.516 121.416 119.800 0.167 0.000 3.026 479 Q HA 0.205 4.544 4.340 -0.001 0.000 0.258 479 Q C -1.132 174.916 176.000 0.080 0.000 1.388 479 Q CA -0.016 55.852 55.803 0.110 0.000 1.000 479 Q CB -0.201 28.581 28.738 0.073 0.000 1.634 479 Q HN 0.537 nan 8.270 nan 0.000 0.571 480 D N -0.355 120.097 120.400 0.086 0.000 2.643 480 D HA 0.315 4.955 4.640 -0.001 0.000 0.283 480 D C -1.247 174.891 176.300 -0.270 0.000 1.242 480 D CA -0.651 53.262 54.000 -0.145 0.000 0.863 480 D CB 2.402 43.010 40.800 -0.321 0.000 1.382 480 D HN 0.004 nan 8.370 nan 0.000 0.444 481 V N 2.205 121.857 119.914 -0.436 0.000 2.407 481 V HA 0.441 4.560 4.120 -0.001 0.000 0.278 481 V C -0.651 175.156 176.094 -0.479 0.000 1.037 481 V CA -0.313 61.724 62.300 -0.438 0.000 0.900 481 V CB 0.524 31.866 31.823 -0.802 0.000 0.983 481 V HN 0.381 nan 8.190 nan 0.000 0.459 482 Y N 3.492 123.760 120.300 -0.053 0.000 2.598 482 Y HA 0.684 5.234 4.550 -0.001 0.000 0.340 482 Y C 0.079 175.996 175.900 0.027 0.000 1.038 482 Y CA -0.959 57.163 58.100 0.037 0.000 1.100 482 Y CB 1.663 40.152 38.460 0.048 0.000 1.281 482 Y HN 0.402 nan 8.280 nan 0.000 0.488 483 L N 1.901 123.276 121.223 0.253 0.000 2.375 483 L HA 0.393 4.732 4.340 -0.001 0.000 0.268 483 L C -0.548 176.417 176.870 0.159 0.000 1.058 483 L CA -1.177 53.768 54.840 0.176 0.000 0.803 483 L CB 1.148 43.312 42.059 0.174 0.000 1.212 483 L HN 0.452 nan 8.230 nan 0.000 0.451 484 L N 3.652 124.942 121.223 0.111 0.000 2.540 484 L HA 0.151 4.490 4.340 -0.001 0.000 0.276 484 L C -2.098 174.848 176.870 0.126 0.000 1.212 484 L CA -0.594 54.304 54.840 0.097 0.000 0.893 484 L CB -0.035 42.069 42.059 0.075 0.000 1.138 484 L HN 0.288 nan 8.230 nan 0.000 0.491 485 P HA -0.028 nan 4.420 nan 0.000 0.266 485 P C 0.057 177.418 177.300 0.102 0.000 1.193 485 P CA 0.062 63.239 63.100 0.127 0.000 0.770 485 P CB 0.489 32.260 31.700 0.119 0.000 0.836 486 K N 2.285 122.739 120.400 0.089 0.000 2.063 486 K HA -0.203 4.117 4.320 -0.001 0.000 0.208 486 K C 1.690 178.332 176.600 0.070 0.000 1.048 486 K CA 1.627 57.967 56.287 0.089 0.000 0.928 486 K CB -0.087 32.459 32.500 0.076 0.000 0.713 486 K HN 0.276 nan 8.250 nan 0.000 0.442 487 K N -0.403 120.015 120.400 0.030 0.000 2.209 487 K HA -0.085 4.235 4.320 -0.001 0.000 0.204 487 K C 1.974 178.625 176.600 0.085 0.000 1.048 487 K CA 1.027 57.321 56.287 0.011 0.000 0.940 487 K CB 0.082 32.555 32.500 -0.046 0.000 0.729 487 K HN 0.172 nan 8.250 nan 0.000 0.451 488 M N 0.572 120.237 119.600 0.108 0.000 2.193 488 M HA -0.115 4.365 4.480 -0.001 0.000 0.265 488 M C 1.500 177.895 176.300 0.158 0.000 1.071 488 M CA 1.351 56.749 55.300 0.163 0.000 1.140 488 M CB -0.683 31.995 32.600 0.131 0.000 1.369 488 M HN 0.060 nan 8.290 nan 0.000 0.423 489 D N 0.705 121.173 120.400 0.113 0.000 2.117 489 D HA -0.156 4.484 4.640 -0.001 0.000 0.197 489 D C 1.901 178.259 176.300 0.097 0.000 0.987 489 D CA 1.247 55.294 54.000 0.079 0.000 0.829 489 D CB 0.041 40.876 40.800 0.059 0.000 0.961 489 D HN 0.453 nan 8.370 nan 0.000 0.460 490 E N -0.635 119.651 120.200 0.143 0.000 2.077 490 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 490 E C 1.978 178.727 176.600 0.248 0.000 0.989 490 E CA 0.630 57.147 56.400 0.195 0.000 0.800 490 E CB -0.123 29.710 29.700 0.222 0.000 0.746 490 E HN 0.280 nan 8.360 nan 0.000 0.452 491 Y N 0.934 121.284 120.300 0.084 0.000 2.242 491 Y HA -0.184 4.366 4.550 -0.001 0.000 0.291 491 Y C 2.053 178.005 175.900 0.087 0.000 1.137 491 Y CA 0.633 58.780 58.100 0.079 0.000 1.181 491 Y CB -0.426 38.067 38.460 0.056 0.000 0.989 491 Y HN -0.160 nan 8.280 nan 0.000 0.527 492 V N 0.250 120.200 119.914 0.061 0.000 2.287 492 V HA -0.342 3.777 4.120 -0.001 0.000 0.248 492 V C 2.694 178.826 176.094 0.063 0.000 1.053 492 V CA 1.931 64.222 62.300 -0.016 0.000 1.027 492 V CB -1.604 30.198 31.823 -0.034 0.000 0.646 492 V HN 0.487 nan 8.190 nan 0.000 0.447 493 A N -0.889 121.977 122.820 0.076 0.000 1.877 493 A HA -0.231 4.088 4.320 -0.001 0.000 0.216 493 A C 2.555 180.253 177.584 0.190 0.000 1.186 493 A CA 2.218 54.325 52.037 0.115 0.000 0.620 493 A CB -0.870 18.193 19.000 0.105 0.000 0.822 493 A HN 0.465 nan 8.150 nan 0.000 0.443 494 S N -0.555 115.257 115.700 0.187 0.000 2.382 494 S HA -0.093 4.376 4.470 -0.001 0.000 0.228 494 S C 1.841 176.526 174.600 0.142 0.000 1.027 494 S CA 1.412 59.729 58.200 0.195 0.000 0.991 494 S CB -0.492 62.867 63.200 0.266 0.000 0.823 494 S HN 0.470 nan 8.310 nan 0.000 0.469 495 L N 0.060 121.311 121.223 0.046 0.000 2.275 495 L HA -0.050 4.289 4.340 -0.001 0.000 0.215 495 L C 1.788 178.552 176.870 -0.177 0.000 1.119 495 L CA 1.137 55.907 54.840 -0.116 0.000 0.790 495 L CB -0.347 41.519 42.059 -0.321 0.000 0.919 495 L HN 0.390 nan 8.230 nan 0.000 0.443 496 H N -1.816 117.251 119.070 -0.006 0.000 2.592 496 H HA 0.107 4.663 4.556 -0.001 0.000 0.265 496 H C 2.001 177.533 175.328 0.340 0.000 0.955 496 H CA 0.123 56.227 56.048 0.092 0.000 1.175 496 H CB 0.283 30.100 29.762 0.091 0.000 1.433 496 H HN 0.132 nan 8.280 nan 0.000 0.537 497 L N 0.692 122.134 121.223 0.365 0.000 2.046 497 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 497 L C -0.533 176.512 176.870 0.291 0.000 1.077 497 L CA 1.173 56.240 54.840 0.379 0.000 0.747 497 L CB -1.154 41.038 42.059 0.222 0.000 0.896 497 L HN 0.247 nan 8.230 nan 0.000 0.432 498 P HA -0.145 nan 4.420 nan 0.000 0.221 498 P C 1.689 178.992 177.300 0.006 0.000 1.145 498 P CA 1.448 64.588 63.100 0.066 0.000 0.795 498 P CB -0.076 31.640 31.700 0.027 0.000 0.775 499 S N -1.927 113.736 115.700 -0.062 0.000 2.474 499 S HA -0.081 4.388 4.470 -0.001 0.000 0.235 499 S C 1.302 175.652 174.600 -0.417 0.000 0.997 499 S CA 0.859 58.913 58.200 -0.243 0.000 0.949 499 S CB -1.394 61.652 63.200 -0.256 0.000 0.766 499 S HN 0.086 nan 8.310 nan 0.000 0.517 500 F N 1.302 121.282 119.950 0.050 0.000 2.721 500 F HA 0.336 4.863 4.527 -0.000 0.000 0.301 500 F C 0.739 176.507 175.800 -0.053 0.000 1.096 500 F CA -0.321 57.678 58.000 -0.001 0.000 1.308 500 F CB -0.281 38.720 39.000 0.001 0.000 1.086 500 F HN 0.151 nan 8.300 nan 0.000 0.587 501 D N 1.299 121.735 120.400 0.061 0.000 2.723 501 D HA -0.192 4.447 4.640 -0.001 0.000 0.236 501 D C 0.184 176.314 176.300 -0.283 0.000 1.138 501 D CA 0.475 54.440 54.000 -0.057 0.000 0.676 501 D CB -0.870 39.908 40.800 -0.037 0.000 1.069 501 D HN 0.315 nan 8.370 nan 0.000 0.430 502 A N 1.350 124.113 122.820 -0.095 0.000 2.477 502 A HA 0.389 4.709 4.320 -0.001 0.000 0.246 502 A C -0.014 177.456 177.584 -0.190 0.000 1.078 502 A CA 0.089 52.047 52.037 -0.132 0.000 0.770 502 A CB 0.361 19.391 19.000 0.049 0.000 1.011 502 A HN 0.419 nan 8.150 nan 0.000 0.494 503 H N 2.798 121.905 119.070 0.062 0.000 2.691 503 H HA 0.314 4.869 4.556 -0.001 0.000 0.281 503 H C -0.660 174.686 175.328 0.030 0.000 1.121 503 H CA -0.715 55.360 56.048 0.044 0.000 1.254 503 H CB 0.782 30.565 29.762 0.034 0.000 1.390 503 H HN 0.527 nan 8.280 nan 0.000 0.491 504 L N 2.742 124.047 121.223 0.136 0.000 2.380 504 L HA 0.144 4.483 4.340 -0.001 0.000 0.273 504 L C 0.480 177.379 176.870 0.049 0.000 1.138 504 L CA 0.232 55.112 54.840 0.067 0.000 0.832 504 L CB 0.848 42.942 42.059 0.059 0.000 1.124 504 L HN 0.440 nan 8.230 nan 0.000 0.454 505 T N 4.736 119.294 114.554 0.007 0.000 2.856 505 T HA 0.214 4.563 4.350 -0.001 0.000 0.292 505 T C -0.241 174.443 174.700 -0.028 0.000 0.980 505 T CA -0.338 61.758 62.100 -0.006 0.000 1.091 505 T CB 0.512 69.369 68.868 -0.018 0.000 0.936 505 T HN 0.558 nan 8.240 nan 0.000 0.503 506 E N 2.584 122.781 120.200 -0.005 0.000 2.166 506 E HA 0.341 4.691 4.350 -0.001 0.000 0.275 506 E C -0.681 175.923 176.600 0.008 0.000 0.941 506 E CA -0.789 55.615 56.400 0.006 0.000 0.784 506 E CB 0.744 30.462 29.700 0.031 0.000 1.115 506 E HN 0.398 nan 8.360 nan 0.000 0.399 507 L N 2.821 124.055 121.223 0.019 0.000 2.490 507 L HA 0.133 4.472 4.340 -0.001 0.000 0.274 507 L C 0.578 177.472 176.870 0.040 0.000 1.201 507 L CA 0.362 55.222 54.840 0.034 0.000 0.869 507 L CB 0.510 42.614 42.059 0.075 0.000 1.123 507 L HN 0.538 nan 8.230 nan 0.000 0.484 508 A N 1.956 124.794 122.820 0.030 0.000 2.287 508 A HA 0.207 4.527 4.320 -0.001 0.000 0.273 508 A C 0.938 178.545 177.584 0.038 0.000 1.091 508 A CA -0.490 51.563 52.037 0.027 0.000 0.817 508 A CB 0.209 19.217 19.000 0.014 0.000 1.069 508 A HN 0.837 nan 8.150 nan 0.000 0.492 509 D N 0.034 120.454 120.400 0.033 0.000 2.123 509 D HA -0.163 4.476 4.640 -0.001 0.000 0.196 509 D C 1.210 177.537 176.300 0.045 0.000 0.992 509 D CA 1.974 55.996 54.000 0.037 0.000 0.833 509 D CB -0.099 40.718 40.800 0.028 0.000 0.954 509 D HN 0.719 nan 8.370 nan 0.000 0.455 510 D N 0.415 120.838 120.400 0.037 0.000 2.144 510 D HA -0.128 4.511 4.640 -0.001 0.000 0.199 510 D C 2.004 178.344 176.300 0.067 0.000 0.984 510 D CA 1.043 55.069 54.000 0.042 0.000 0.834 510 D CB 0.056 40.865 40.800 0.015 0.000 0.955 510 D HN 0.219 nan 8.370 nan 0.000 0.465 511 Q N -0.425 119.407 119.800 0.054 0.000 2.046 511 Q HA -0.004 4.335 4.340 -0.001 0.000 0.200 511 Q C 2.189 178.265 176.000 0.127 0.000 0.975 511 Q CA 1.378 57.226 55.803 0.075 0.000 0.836 511 Q CB -0.163 28.599 28.738 0.040 0.000 0.896 511 Q HN 0.306 nan 8.270 nan 0.000 0.428 512 A N 1.022 123.903 122.820 0.102 0.000 2.067 512 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 512 A C 2.162 179.802 177.584 0.095 0.000 1.158 512 A CA 1.760 53.861 52.037 0.107 0.000 0.661 512 A CB -0.609 18.449 19.000 0.097 0.000 0.801 512 A HN 0.332 nan 8.150 nan 0.000 0.452 513 K N -1.289 119.170 120.400 0.098 0.000 2.116 513 K HA -0.035 4.284 4.320 -0.001 0.000 0.203 513 K C 1.944 178.609 176.600 0.109 0.000 1.052 513 K CA 1.174 57.512 56.287 0.085 0.000 0.952 513 K CB -1.125 31.422 32.500 0.078 0.000 0.729 513 K HN 0.663 nan 8.250 nan 0.000 0.446 514 Y N 0.820 121.131 120.300 0.019 0.000 2.145 514 Y HA 0.067 4.617 4.550 -0.001 0.000 0.286 514 Y C 0.672 176.584 175.900 0.021 0.000 1.145 514 Y CA 0.904 59.015 58.100 0.018 0.000 1.148 514 Y CB 0.001 38.471 38.460 0.017 0.000 0.981 514 Y HN 0.139 nan 8.280 nan 0.000 0.507 515 L N -0.027 121.235 121.223 0.065 0.000 2.334 515 L HA 0.368 4.708 4.340 -0.001 0.000 0.277 515 L C 0.924 177.796 176.870 0.003 0.000 1.075 515 L CA -0.382 54.458 54.840 -0.001 0.000 0.804 515 L CB 1.077 43.180 42.059 0.073 0.000 1.174 515 L HN 0.076 nan 8.230 nan 0.000 0.438 516 G N 4.393 113.179 108.800 -0.023 0.000 3.008 516 G HA2 0.480 4.440 3.960 -0.001 0.000 0.272 516 G HA3 0.480 4.440 3.960 -0.001 0.000 0.272 516 G C -0.289 174.608 174.900 -0.005 0.000 0.764 516 G CA -0.070 45.021 45.100 -0.015 0.000 2.029 516 G HN 0.357 nan 8.290 nan 0.000 0.587 517 L N 0.229 121.463 121.223 0.018 0.000 2.424 517 L HA 0.409 4.749 4.340 -0.001 0.000 0.258 517 L C -0.369 176.514 176.870 0.021 0.000 0.995 517 L CA -1.237 53.612 54.840 0.016 0.000 0.821 517 L CB 2.101 44.212 42.059 0.087 0.000 1.383 517 L HN 0.108 nan 8.230 nan 0.000 0.410 518 N N 0.769 119.448 118.700 -0.035 0.000 2.529 518 N HA 0.109 4.849 4.740 -0.001 0.000 0.278 518 N C 0.819 176.360 175.510 0.051 0.000 1.146 518 N CA 0.238 53.272 53.050 -0.027 0.000 0.980 518 N CB 1.941 40.371 38.487 -0.094 0.000 1.124 518 N HN 0.734 nan 8.380 nan 0.000 0.458 519 K N 2.056 122.518 120.400 0.102 0.000 2.160 519 K HA -0.188 4.131 4.320 -0.001 0.000 0.206 519 K C 1.161 177.948 176.600 0.310 0.000 1.047 519 K CA 1.988 58.388 56.287 0.188 0.000 0.930 519 K CB -0.830 31.735 32.500 0.108 0.000 0.720 519 K HN 0.880 nan 8.250 nan 0.000 0.450 520 N N -1.801 116.991 118.700 0.153 0.000 2.166 520 N HA 0.102 4.841 4.740 -0.001 0.000 0.213 520 N C 1.202 176.573 175.510 -0.231 0.000 1.222 520 N CA 0.111 53.246 53.050 0.141 0.000 0.900 520 N CB 0.557 39.085 38.487 0.069 0.000 1.055 520 N HN 0.322 nan 8.380 nan 0.000 0.515 521 G N 2.256 110.824 108.800 -0.386 0.000 2.525 521 G HA2 0.238 4.198 3.960 -0.001 0.000 0.276 521 G HA3 0.238 4.198 3.960 -0.001 0.000 0.276 521 G C -2.463 171.948 174.900 -0.816 0.000 1.388 521 G CA -0.778 44.051 45.100 -0.451 0.000 1.050 521 G HN 0.002 nan 8.290 nan 0.000 0.520 522 P HA 0.101 nan 4.420 nan 0.000 0.267 522 P C -0.437 176.569 177.300 -0.489 0.000 1.205 522 P CA 0.136 62.986 63.100 -0.417 0.000 0.765 522 P CB 0.626 32.217 31.700 -0.183 0.000 0.828 523 F N 1.110 121.046 119.950 -0.023 0.000 2.656 523 F HA 0.188 4.714 4.527 -0.001 0.000 0.291 523 F C 1.375 177.081 175.800 -0.157 0.000 1.122 523 F CA 0.841 58.803 58.000 -0.064 0.000 1.427 523 F CB 0.040 39.017 39.000 -0.038 0.000 1.125 523 F HN 0.071 nan 8.300 nan 0.000 0.583 524 K N 1.007 121.375 120.400 -0.053 0.000 2.267 524 K HA 0.419 4.738 4.320 -0.001 0.000 0.246 524 K C -2.537 173.933 176.600 -0.216 0.000 0.954 524 K CA -2.055 54.059 56.287 -0.288 0.000 0.824 524 K CB 1.137 33.305 32.500 -0.552 0.000 1.167 524 K HN -0.187 nan 8.250 nan 0.000 0.431 525 P HA 0.095 nan 4.420 nan 0.000 0.274 525 P C 0.399 177.494 177.300 -0.341 0.000 1.260 525 P CA -0.180 62.691 63.100 -0.382 0.000 0.793 525 P CB 0.686 31.943 31.700 -0.738 0.000 1.048 526 N N 0.193 118.746 118.700 -0.244 0.000 2.120 526 N HA -0.216 4.524 4.740 -0.001 0.000 0.188 526 N C 1.624 177.132 175.510 -0.004 0.000 1.024 526 N CA 1.381 54.404 53.050 -0.045 0.000 0.852 526 N CB -0.985 37.538 38.487 0.059 0.000 1.003 526 N HN 0.525 nan 8.380 nan 0.000 0.424 527 Y N -1.985 118.380 120.300 0.108 0.000 2.632 527 Y HA 0.170 4.719 4.550 -0.001 0.000 0.301 527 Y C -0.065 175.884 175.900 0.081 0.000 1.172 527 Y CA -0.731 57.421 58.100 0.086 0.000 1.328 527 Y CB -1.707 36.786 38.460 0.056 0.000 1.016 527 Y HN -0.013 nan 8.280 nan 0.000 0.529 528 Y N 2.795 122.960 120.300 -0.226 0.000 2.605 528 Y HA 0.122 4.672 4.550 -0.001 0.000 0.336 528 Y C 1.175 177.007 175.900 -0.112 0.000 1.111 528 Y CA -0.133 57.816 58.100 -0.252 0.000 1.422 528 Y CB 0.519 38.664 38.460 -0.524 0.000 1.193 528 Y HN 0.112 nan 8.280 nan 0.000 0.526 529 R N 3.399 123.695 120.500 -0.340 0.000 2.210 529 R HA 0.049 4.388 4.340 -0.001 0.000 0.203 529 R C -0.715 175.595 176.300 0.016 0.000 1.010 529 R CA 0.366 56.414 56.100 -0.086 0.000 1.008 529 R CB -0.034 30.207 30.300 -0.098 0.000 0.923 529 R HN 0.797 nan 8.270 nan 0.000 0.469 530 Y N 0.000 120.074 120.300 -0.376 0.000 2.660 530 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 530 Y CA 0.000 58.043 58.100 -0.094 0.000 1.940 530 Y CB 0.000 38.543 38.460 0.138 0.000 1.050 530 Y HN 0.000 nan 8.280 nan 0.000 0.758