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 3pah_1_A DATA FIRST_RESID 117 DATA SEQUENCE TVPWFPRTIQ ELDRFANQIL SYGAELDADH PGFKDPVYRA RRKQFADIAY DATA SEQUENCE NYRHGQPIPR VEYMEEEKKT WGTVFKTLKS LYKTHAcYEY NHIFPLLEKY DATA SEQUENCE CGFHEDNIPQ LEDVSQFLQT CTGFRLRPVA GLLSSRDFLG GLAFRVFHCT DATA SEQUENCE QYIRHGSKPM YTPEPDICHE LLGHVPLFSD RSFAQFSQEI GLASLGAPDE DATA SEQUENCE YIEKLATIYW FTVEFGLcKQ GDSIKAYGAG LLSSFGELQY CLSEKPKLLP DATA SEQUENCE LELEKTAIQN YTVTEFQPLY YVAESFNDAK EKVRNFAATI PRPFSVRYDP DATA SEQUENCE YTQRIEVL 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 117 T HA 0.000 nan 4.350 nan 0.000 0.228 117 T C 0.000 174.783 174.700 0.138 0.000 1.109 117 T CA 0.000 62.162 62.100 0.104 0.000 1.349 117 T CB 0.000 68.925 68.868 0.096 0.000 0.612 118 V N 5.032 125.047 119.914 0.169 0.000 2.644 118 V HA 0.157 4.308 4.120 0.050 0.000 0.303 118 V C -1.333 174.915 176.094 0.257 0.000 1.058 118 V CA -0.241 62.201 62.300 0.237 0.000 1.228 118 V CB -0.279 31.750 31.823 0.343 0.000 0.861 118 V HN 0.706 nan 8.190 nan 0.000 0.484 119 P HA -0.052 nan 4.420 nan 0.000 0.269 119 P C -0.300 177.231 177.300 0.386 0.000 1.209 119 P CA -0.445 62.832 63.100 0.295 0.000 0.776 119 P CB 0.559 32.413 31.700 0.258 0.000 0.876 120 W N 5.404 126.809 121.300 0.175 0.000 2.193 120 W HA 0.319 5.009 4.660 0.049 0.000 0.338 120 W C -0.799 175.875 176.519 0.258 0.000 1.310 120 W CA 0.321 57.731 57.345 0.108 0.000 1.243 120 W CB -0.011 29.482 29.460 0.055 0.000 1.165 120 W HN 0.357 nan 8.180 nan 0.000 0.566 121 F N 4.654 123.993 119.950 -1.018 0.000 2.601 121 F HA 0.653 5.210 4.527 0.050 0.000 0.309 121 F C -2.558 172.325 175.800 -1.529 0.000 1.089 121 F CA -3.495 53.883 58.000 -1.037 0.000 0.940 121 F CB 0.537 39.332 39.000 -0.340 0.000 1.273 121 F HN 0.146 nan 8.300 nan 0.000 0.450 122 P HA 0.214 nan 4.420 nan 0.000 0.271 122 P C -0.537 176.747 177.300 -0.025 0.000 1.216 122 P CA -0.201 62.580 63.100 -0.531 0.000 0.776 122 P CB 1.547 33.027 31.700 -0.366 0.000 0.881 123 R N 0.590 121.072 120.500 -0.030 0.000 2.335 123 R HA 0.144 4.514 4.340 0.050 0.000 0.210 123 R C 0.760 177.209 176.300 0.248 0.000 0.892 123 R CA 0.481 56.651 56.100 0.117 0.000 1.048 123 R CB 0.395 30.665 30.300 -0.051 0.000 1.067 123 R HN 0.622 nan 8.270 nan 0.000 0.524 124 T N -3.197 111.448 114.554 0.150 0.000 2.906 124 T HA 0.306 4.686 4.350 0.050 0.000 0.295 124 T C 0.860 175.429 174.700 -0.219 0.000 1.075 124 T CA -0.811 61.366 62.100 0.128 0.000 1.005 124 T CB 1.940 70.811 68.868 0.006 0.000 1.136 124 T HN -0.034 nan 8.240 nan 0.000 0.498 125 I N 0.787 121.226 120.570 -0.219 0.000 2.361 125 I HA -0.195 4.005 4.170 0.050 0.000 0.251 125 I C 2.210 177.887 176.117 -0.733 0.000 1.133 125 I CA 1.578 62.472 61.300 -0.677 0.000 1.413 125 I CB -0.008 37.776 38.000 -0.361 0.000 1.073 125 I HN 0.708 nan 8.210 nan 0.000 0.424 126 Q N 0.616 120.114 119.800 -0.503 0.000 2.224 126 Q HA -0.205 4.165 4.340 0.050 0.000 0.203 126 Q C 1.849 177.687 176.000 -0.270 0.000 0.970 126 Q CA 1.382 56.979 55.803 -0.345 0.000 0.865 126 Q CB -0.213 28.437 28.738 -0.147 0.000 0.922 126 Q HN 0.546 nan 8.270 nan 0.000 0.445 127 E N 0.090 120.127 120.200 -0.272 0.000 2.409 127 E HA -0.111 4.269 4.350 0.050 0.000 0.198 127 E C 1.316 177.727 176.600 -0.316 0.000 1.024 127 E CA 0.311 56.612 56.400 -0.166 0.000 0.861 127 E CB -0.108 29.590 29.700 -0.004 0.000 0.788 127 E HN 0.387 nan 8.360 nan 0.000 0.521 128 L N 0.990 121.875 121.223 -0.564 0.000 2.353 128 L HA -0.176 4.195 4.340 0.050 0.000 0.220 128 L C 1.504 178.050 176.870 -0.541 0.000 1.133 128 L CA 0.548 54.868 54.840 -0.867 0.000 0.798 128 L CB -0.329 41.359 42.059 -0.619 0.000 0.922 128 L HN 0.062 nan 8.230 nan 0.000 0.445 129 D N 0.229 120.469 120.400 -0.267 0.000 2.218 129 D HA -0.191 4.479 4.640 0.050 0.000 0.204 129 D C 2.178 178.420 176.300 -0.097 0.000 0.976 129 D CA 0.810 54.737 54.000 -0.121 0.000 0.853 129 D CB -0.085 40.653 40.800 -0.104 0.000 0.939 129 D HN 0.246 nan 8.370 nan 0.000 0.481 130 R N -0.123 120.300 120.500 -0.129 0.000 2.193 130 R HA -0.133 4.237 4.340 0.050 0.000 0.229 130 R C 1.702 178.090 176.300 0.147 0.000 1.110 130 R CA 0.698 56.769 56.100 -0.050 0.000 0.988 130 R CB -0.199 30.032 30.300 -0.115 0.000 0.871 130 R HN 0.034 nan 8.270 nan 0.000 0.458 131 F N 0.656 120.653 119.950 0.079 0.000 2.216 131 F HA -0.048 4.509 4.527 0.049 0.000 0.300 131 F C 2.446 178.280 175.800 0.058 0.000 1.085 131 F CA 0.632 58.676 58.000 0.073 0.000 1.326 131 F CB -1.214 37.819 39.000 0.055 0.000 1.027 131 F HN 0.136 nan 8.300 nan 0.000 0.497 132 A N 0.174 123.138 122.820 0.240 0.000 2.076 132 A HA -0.195 4.155 4.320 0.050 0.000 0.220 132 A C 1.679 179.380 177.584 0.195 0.000 1.160 132 A CA 1.652 53.795 52.037 0.176 0.000 0.653 132 A CB -0.746 18.261 19.000 0.012 0.000 0.801 132 A HN 0.385 nan 8.150 nan 0.000 0.455 133 N N -0.267 118.516 118.700 0.138 0.000 2.295 133 N HA 0.078 4.848 4.740 0.050 0.000 0.221 133 N C -0.053 175.527 175.510 0.117 0.000 1.129 133 N CA 0.225 53.363 53.050 0.147 0.000 0.836 133 N CB 0.576 39.106 38.487 0.072 0.000 1.040 133 N HN 0.681 nan 8.380 nan 0.000 0.494 134 Q N 0.495 120.371 119.800 0.126 0.000 2.063 134 Q HA 0.285 4.655 4.340 0.050 0.000 0.245 134 Q C 0.030 176.066 176.000 0.061 0.000 0.828 134 Q CA -0.121 55.735 55.803 0.088 0.000 1.089 134 Q CB 0.907 29.702 28.738 0.096 0.000 1.232 134 Q HN 0.363 nan 8.270 nan 0.000 0.445 135 I N -2.611 118.003 120.570 0.074 0.000 2.918 135 I HA 0.450 4.650 4.170 0.050 0.000 0.316 135 I C -0.116 176.020 176.117 0.031 0.000 1.001 135 I CA -1.593 59.738 61.300 0.051 0.000 1.142 135 I CB 0.729 38.774 38.000 0.074 0.000 1.356 135 I HN -0.118 nan 8.210 nan 0.000 0.524 136 L N 2.829 124.069 121.223 0.028 0.000 2.433 136 L HA 0.238 4.608 4.340 0.050 0.000 0.275 136 L C 0.997 177.841 176.870 -0.042 0.000 1.128 136 L CA 0.792 55.650 54.840 0.030 0.000 0.875 136 L CB 0.791 42.883 42.059 0.055 0.000 1.171 136 L HN 0.747 nan 8.230 nan 0.000 0.463 137 S N 3.912 119.516 115.700 -0.159 0.000 2.453 137 S HA 0.007 4.507 4.470 0.050 0.000 0.231 137 S C -0.106 174.089 174.600 -0.675 0.000 1.005 137 S CA 0.901 58.820 58.200 -0.468 0.000 0.949 137 S CB -0.323 62.434 63.200 -0.738 0.000 0.774 137 S HN 0.617 nan 8.310 nan 0.000 0.510 138 Y N 1.962 122.265 120.300 0.005 0.000 2.841 138 Y HA 0.551 5.131 4.550 0.050 0.000 0.329 138 Y C 1.027 176.931 175.900 0.005 0.000 1.062 138 Y CA -1.130 56.972 58.100 0.003 0.000 1.281 138 Y CB -0.101 38.362 38.460 0.006 0.000 1.147 138 Y HN 0.058 nan 8.280 nan 0.000 0.521 139 G N 0.662 109.488 108.800 0.044 0.000 2.699 139 G HA2 0.266 4.256 3.960 0.050 0.000 0.246 139 G HA3 0.266 4.256 3.960 0.050 0.000 0.246 139 G C 0.981 175.906 174.900 0.043 0.000 1.219 139 G CA -0.031 45.085 45.100 0.028 0.000 0.866 139 G HN 0.752 nan 8.290 nan 0.000 0.572 140 A N -0.109 122.741 122.820 0.050 0.000 2.024 140 A HA -0.072 4.279 4.320 0.050 0.000 0.220 140 A C 2.137 179.739 177.584 0.031 0.000 1.164 140 A CA 1.919 54.019 52.037 0.105 0.000 0.643 140 A CB -0.300 18.825 19.000 0.207 0.000 0.806 140 A HN 0.777 nan 8.150 nan 0.000 0.451 141 E N 0.637 120.720 120.200 -0.195 0.000 2.409 141 E HA -0.108 4.272 4.350 0.050 0.000 0.198 141 E C 1.396 177.967 176.600 -0.048 0.000 1.024 141 E CA 0.815 56.938 56.400 -0.460 0.000 0.861 141 E CB -0.428 29.072 29.700 -0.333 0.000 0.788 141 E HN 0.661 nan 8.360 nan 0.000 0.521 142 L N 1.014 122.264 121.223 0.045 0.000 2.558 142 L HA 0.117 4.487 4.340 0.050 0.000 0.225 142 L C 0.201 177.105 176.870 0.057 0.000 1.128 142 L CA -0.046 54.894 54.840 0.167 0.000 0.868 142 L CB -0.104 42.045 42.059 0.150 0.000 1.006 142 L HN -0.131 nan 8.230 nan 0.000 0.454 143 D N 0.756 121.117 120.400 -0.065 0.000 2.308 143 D HA 0.164 4.834 4.640 0.050 0.000 0.251 143 D C 1.063 176.912 176.300 -0.752 0.000 1.127 143 D CA 0.182 54.019 54.000 -0.272 0.000 0.876 143 D CB 1.993 42.737 40.800 -0.093 0.000 1.176 143 D HN -0.013 nan 8.370 nan 0.000 0.446 144 A N 2.543 124.669 122.820 -1.156 0.000 2.084 144 A HA -0.234 4.116 4.320 0.050 0.000 0.221 144 A C 1.717 178.977 177.584 -0.541 0.000 1.161 144 A CA 1.423 52.548 52.037 -1.519 0.000 0.653 144 A CB -0.160 18.431 19.000 -0.681 0.000 0.802 144 A HN 0.494 nan 8.150 nan 0.000 0.457 145 D N -1.398 118.823 120.400 -0.299 0.000 2.317 145 D HA -0.069 4.602 4.640 0.050 0.000 0.211 145 D C 0.828 177.137 176.300 0.015 0.000 0.966 145 D CA 0.159 54.103 54.000 -0.094 0.000 0.876 145 D CB -0.286 40.479 40.800 -0.058 0.000 0.927 145 D HN 0.531 nan 8.370 nan 0.000 0.519 146 H N -0.004 119.038 119.070 -0.045 0.000 2.848 146 H HA 0.038 4.624 4.556 0.049 0.000 0.341 146 H C -1.627 173.736 175.328 0.058 0.000 1.060 146 H CA -1.019 55.064 56.048 0.059 0.000 1.444 146 H CB 1.589 31.405 29.762 0.090 0.000 1.446 146 H HN -0.042 nan 8.280 nan 0.000 0.583 147 P HA -0.082 nan 4.420 nan 0.000 0.218 147 P C 0.882 178.023 177.300 -0.265 0.000 1.146 147 P CA 1.596 64.652 63.100 -0.074 0.000 0.813 147 P CB 0.211 31.889 31.700 -0.037 0.000 0.778 148 G N -2.505 106.270 108.800 -0.042 0.000 3.393 148 G HA2 -0.055 3.935 3.960 0.050 0.000 0.255 148 G HA3 -0.055 3.935 3.960 0.050 0.000 0.255 148 G C 0.816 175.730 174.900 0.022 0.000 1.097 148 G CA -0.314 44.498 45.100 -0.481 0.000 0.780 148 G HN 0.088 nan 8.290 nan 0.000 0.540 149 F N 2.052 122.000 119.950 -0.004 0.000 2.091 149 F HA -0.044 4.517 4.527 0.055 0.000 0.299 149 F C 2.151 177.957 175.800 0.010 0.000 1.103 149 F CA 1.472 59.487 58.000 0.025 0.000 1.228 149 F CB 0.214 39.244 39.000 0.049 0.000 0.984 149 F HN 0.083 nan 8.300 nan 0.000 0.477 150 K N -0.449 119.855 120.400 -0.160 0.000 2.487 150 K HA -0.039 4.311 4.320 0.050 0.000 0.192 150 K C -0.045 176.480 176.600 -0.126 0.000 1.027 150 K CA 0.294 56.429 56.287 -0.253 0.000 1.054 150 K CB -0.208 32.225 32.500 -0.111 0.000 0.824 150 K HN 0.113 nan 8.250 nan 0.000 0.510 151 D N 1.725 122.095 120.400 -0.050 0.000 2.443 151 D HA 0.067 4.737 4.640 0.050 0.000 0.221 151 D C -1.549 174.810 176.300 0.099 0.000 1.097 151 D CA -2.456 51.588 54.000 0.072 0.000 0.865 151 D CB 1.399 42.316 40.800 0.195 0.000 1.034 151 D HN -0.057 nan 8.370 nan 0.000 0.511 152 P HA -0.128 nan 4.420 nan 0.000 0.220 152 P C 1.534 178.872 177.300 0.063 0.000 1.148 152 P CA 0.306 63.423 63.100 0.029 0.000 0.803 152 P CB 0.722 32.420 31.700 -0.003 0.000 0.782 153 V N -0.660 119.314 119.914 0.101 0.000 2.358 153 V HA -0.238 3.912 4.120 0.050 0.000 0.246 153 V C 2.630 178.813 176.094 0.147 0.000 1.047 153 V CA 1.698 64.061 62.300 0.105 0.000 1.035 153 V CB -1.456 30.439 31.823 0.121 0.000 0.658 153 V HN -0.016 nan 8.190 nan 0.000 0.452 154 Y N 1.279 121.651 120.300 0.121 0.000 2.181 154 Y HA -0.253 4.315 4.550 0.030 0.000 0.288 154 Y C 2.681 178.642 175.900 0.101 0.000 1.146 154 Y CA 2.238 60.439 58.100 0.169 0.000 1.164 154 Y CB -0.226 38.412 38.460 0.297 0.000 0.982 154 Y HN 0.127 nan 8.280 nan 0.000 0.515 155 R N 0.746 121.314 120.500 0.113 0.000 2.083 155 R HA -0.168 4.202 4.340 0.050 0.000 0.237 155 R C 2.322 178.581 176.300 -0.067 0.000 1.137 155 R CA 1.875 57.975 56.100 -0.000 0.000 0.951 155 R CB -1.100 29.216 30.300 0.028 0.000 0.851 155 R HN 0.393 nan 8.270 nan 0.000 0.434 156 A N 0.031 122.829 122.820 -0.038 0.000 1.933 156 A HA -0.130 4.221 4.320 0.050 0.000 0.218 156 A C 2.175 179.706 177.584 -0.089 0.000 1.175 156 A CA 1.639 53.643 52.037 -0.055 0.000 0.628 156 A CB -0.511 18.469 19.000 -0.035 0.000 0.814 156 A HN 0.309 nan 8.150 nan 0.000 0.444 157 R N -0.144 120.298 120.500 -0.097 0.000 2.075 157 R HA -0.028 4.342 4.340 0.050 0.000 0.232 157 R C 2.134 178.398 176.300 -0.061 0.000 1.126 157 R CA 1.409 57.444 56.100 -0.109 0.000 0.963 157 R CB -0.394 29.884 30.300 -0.036 0.000 0.858 157 R HN 0.366 nan 8.270 nan 0.000 0.435 158 R N 0.586 120.994 120.500 -0.153 0.000 2.096 158 R HA -0.063 4.307 4.340 0.050 0.000 0.235 158 R C 1.916 178.201 176.300 -0.024 0.000 1.127 158 R CA 0.954 56.988 56.100 -0.110 0.000 0.968 158 R CB -0.441 29.646 30.300 -0.355 0.000 0.861 158 R HN 0.125 nan 8.270 nan 0.000 0.440 159 K N 1.494 121.851 120.400 -0.071 0.000 2.097 159 K HA -0.152 4.199 4.320 0.050 0.000 0.205 159 K C 1.902 178.472 176.600 -0.050 0.000 1.050 159 K CA 1.309 57.561 56.287 -0.059 0.000 0.938 159 K CB -0.036 32.421 32.500 -0.071 0.000 0.718 159 K HN 0.266 nan 8.250 nan 0.000 0.442 160 Q N -0.880 118.858 119.800 -0.103 0.000 2.050 160 Q HA -0.131 4.239 4.340 0.050 0.000 0.202 160 Q C 1.907 177.812 176.000 -0.159 0.000 0.980 160 Q CA 1.592 57.285 55.803 -0.184 0.000 0.840 160 Q CB -0.144 28.398 28.738 -0.325 0.000 0.898 160 Q HN 0.201 nan 8.270 nan 0.000 0.424 161 F N 0.311 120.261 119.950 0.001 0.000 2.186 161 F HA -0.054 4.502 4.527 0.048 0.000 0.299 161 F C 2.380 178.230 175.800 0.083 0.000 1.090 161 F CA 1.000 59.035 58.000 0.059 0.000 1.307 161 F CB -0.685 38.401 39.000 0.144 0.000 1.019 161 F HN 0.203 nan 8.300 nan 0.000 0.489 162 A N -0.037 122.918 122.820 0.226 0.000 1.902 162 A HA -0.187 4.163 4.320 0.050 0.000 0.217 162 A C 2.007 179.679 177.584 0.146 0.000 1.181 162 A CA 2.032 54.164 52.037 0.158 0.000 0.623 162 A CB -0.777 18.253 19.000 0.051 0.000 0.818 162 A HN 0.260 nan 8.150 nan 0.000 0.443 163 D N -0.016 120.437 120.400 0.088 0.000 2.144 163 D HA -0.100 4.570 4.640 0.050 0.000 0.199 163 D C 1.850 178.247 176.300 0.162 0.000 0.984 163 D CA 1.025 55.087 54.000 0.104 0.000 0.834 163 D CB -0.327 40.492 40.800 0.031 0.000 0.955 163 D HN 0.531 nan 8.370 nan 0.000 0.465 164 I N 1.197 121.848 120.570 0.135 0.000 2.226 164 I HA -0.269 3.931 4.170 0.050 0.000 0.245 164 I C 2.468 178.717 176.117 0.220 0.000 1.100 164 I CA 1.110 62.503 61.300 0.155 0.000 1.374 164 I CB -0.153 37.933 38.000 0.143 0.000 1.057 164 I HN -0.070 nan 8.210 nan 0.000 0.413 165 A N -0.184 122.779 122.820 0.238 0.000 1.898 165 A HA -0.268 4.083 4.320 0.050 0.000 0.216 165 A C 2.270 180.030 177.584 0.294 0.000 1.181 165 A CA 1.294 53.481 52.037 0.250 0.000 0.620 165 A CB -0.983 18.157 19.000 0.234 0.000 0.819 165 A HN 0.490 nan 8.150 nan 0.000 0.442 166 Y N 1.418 121.800 120.300 0.137 0.000 2.207 166 Y HA -0.179 4.402 4.550 0.051 0.000 0.287 166 Y C 1.760 177.721 175.900 0.102 0.000 1.156 166 Y CA 2.099 60.264 58.100 0.108 0.000 1.182 166 Y CB -0.045 38.455 38.460 0.066 0.000 0.979 166 Y HN 0.338 nan 8.280 nan 0.000 0.521 167 N N -1.138 117.654 118.700 0.153 0.000 2.336 167 N HA -0.094 4.676 4.740 0.050 0.000 0.189 167 N C -0.459 175.066 175.510 0.024 0.000 1.113 167 N CA 0.078 53.149 53.050 0.037 0.000 0.858 167 N CB -0.298 38.242 38.487 0.087 0.000 0.970 167 N HN 0.299 nan 8.380 nan 0.000 0.471 168 Y N 2.257 122.561 120.300 0.006 0.000 2.411 168 Y HA 0.139 4.719 4.550 0.050 0.000 0.333 168 Y C 0.069 175.956 175.900 -0.020 0.000 1.186 168 Y CA 0.044 58.147 58.100 0.005 0.000 1.381 168 Y CB 0.478 38.960 38.460 0.038 0.000 1.273 168 Y HN -0.187 nan 8.280 nan 0.000 0.546 169 R N 3.594 123.487 120.500 -1.012 0.000 2.686 169 R HA 0.161 4.531 4.340 0.050 0.000 0.283 169 R C -1.312 174.532 176.300 -0.759 0.000 0.978 169 R CA -1.333 54.401 56.100 -0.610 0.000 0.897 169 R CB 0.761 30.860 30.300 -0.335 0.000 1.192 169 R HN 0.919 nan 8.270 nan 0.000 0.457 170 H N 0.168 119.031 119.070 -0.346 0.000 3.092 170 H HA 0.131 4.717 4.556 0.050 0.000 0.332 170 H C 1.364 176.590 175.328 -0.171 0.000 1.029 170 H CA 2.579 58.530 56.048 -0.162 0.000 1.376 170 H CB 0.379 30.079 29.762 -0.104 0.000 1.329 170 H HN 0.874 nan 8.280 nan 0.000 0.598 171 G N 2.961 111.172 108.800 -0.982 0.000 2.268 171 G HA2 -0.282 3.708 3.960 0.050 0.000 0.240 171 G HA3 -0.282 3.708 3.960 0.050 0.000 0.240 171 G C 0.197 174.929 174.900 -0.280 0.000 1.010 171 G CA 0.345 45.089 45.100 -0.594 0.000 0.618 171 G HN 0.772 nan 8.290 nan 0.000 0.516 172 Q N 1.921 121.542 119.800 -0.298 0.000 2.368 172 Q HA 0.471 4.841 4.340 0.050 0.000 0.237 172 Q C -2.100 173.940 176.000 0.068 0.000 0.987 172 Q CA -1.380 54.329 55.803 -0.158 0.000 0.896 172 Q CB 1.058 29.628 28.738 -0.280 0.000 1.241 172 Q HN 0.371 nan 8.270 nan 0.000 0.485 173 P HA 0.120 nan 4.420 nan 0.000 0.274 173 P C -0.672 176.764 177.300 0.227 0.000 1.231 173 P CA -0.018 63.153 63.100 0.119 0.000 0.790 173 P CB 0.747 32.485 31.700 0.063 0.000 0.951 174 I N 3.265 123.935 120.570 0.166 0.000 2.416 174 I HA 0.137 4.337 4.170 0.050 0.000 0.288 174 I C -1.862 174.313 176.117 0.097 0.000 1.051 174 I CA -2.166 59.199 61.300 0.108 0.000 1.375 174 I CB 0.133 38.096 38.000 -0.061 0.000 1.407 174 I HN 0.155 nan 8.210 nan 0.000 0.516 175 P HA 0.047 nan 4.420 nan 0.000 0.264 175 P C -0.728 176.603 177.300 0.051 0.000 1.183 175 P CA 0.140 63.286 63.100 0.076 0.000 0.763 175 P CB 0.401 32.150 31.700 0.081 0.000 0.807 176 R N 1.547 122.064 120.500 0.030 0.000 2.410 176 R HA 0.510 4.880 4.340 0.050 0.000 0.288 176 R C -0.614 175.672 176.300 -0.024 0.000 1.051 176 R CA -0.732 55.379 56.100 0.019 0.000 1.021 176 R CB 0.804 31.114 30.300 0.017 0.000 1.032 176 R HN 0.240 nan 8.270 nan 0.000 0.481 177 V N 1.705 121.582 119.914 -0.060 0.000 2.735 177 V HA 0.180 4.330 4.120 0.050 0.000 0.310 177 V C -0.292 175.661 176.094 -0.234 0.000 1.061 177 V CA -0.801 61.382 62.300 -0.194 0.000 0.913 177 V CB 1.893 33.536 31.823 -0.300 0.000 1.005 177 V HN 0.731 nan 8.190 nan 0.000 0.428 178 E N 2.907 122.988 120.200 -0.198 0.000 2.089 178 E HA 0.318 4.698 4.350 0.050 0.000 0.284 178 E C -1.404 175.117 176.600 -0.131 0.000 1.023 178 E CA -0.414 55.925 56.400 -0.102 0.000 0.819 178 E CB 0.532 30.200 29.700 -0.054 0.000 1.076 178 E HN 0.592 nan 8.360 nan 0.000 0.396 179 Y N 3.224 123.547 120.300 0.037 0.000 2.336 179 Y HA 0.114 4.692 4.550 0.046 0.000 0.331 179 Y C 1.004 176.934 175.900 0.051 0.000 1.211 179 Y CA -0.149 57.993 58.100 0.070 0.000 1.346 179 Y CB 0.762 39.248 38.460 0.044 0.000 1.271 179 Y HN 0.411 nan 8.280 nan 0.000 0.538 180 M N 1.976 121.709 119.600 0.221 0.000 2.202 180 M HA 0.053 4.564 4.480 0.050 0.000 0.316 180 M C 1.251 177.636 176.300 0.140 0.000 1.138 180 M CA -0.328 55.058 55.300 0.143 0.000 1.151 180 M CB 0.627 33.303 32.600 0.127 0.000 1.422 180 M HN 0.686 nan 8.290 nan 0.000 0.471 181 E N 1.217 121.474 120.200 0.096 0.000 2.085 181 E HA -0.195 4.185 4.350 0.050 0.000 0.194 181 E C 1.631 178.282 176.600 0.086 0.000 0.994 181 E CA 1.733 58.181 56.400 0.081 0.000 0.801 181 E CB -0.177 29.559 29.700 0.060 0.000 0.743 181 E HN 0.613 nan 8.360 nan 0.000 0.453 182 E N 0.884 121.136 120.200 0.087 0.000 2.153 182 E HA -0.146 4.235 4.350 0.050 0.000 0.194 182 E C 1.949 178.611 176.600 0.103 0.000 0.988 182 E CA 0.996 57.443 56.400 0.078 0.000 0.811 182 E CB -0.114 29.625 29.700 0.065 0.000 0.746 182 E HN 0.387 nan 8.360 nan 0.000 0.466 183 E N 0.418 120.709 120.200 0.152 0.000 2.107 183 E HA -0.084 4.296 4.350 0.050 0.000 0.191 183 E C 1.793 178.476 176.600 0.138 0.000 0.982 183 E CA 0.745 57.256 56.400 0.186 0.000 0.809 183 E CB 0.004 29.890 29.700 0.310 0.000 0.756 183 E HN 0.150 nan 8.360 nan 0.000 0.459 184 K N 1.031 121.501 120.400 0.117 0.000 2.148 184 K HA -0.135 4.215 4.320 0.050 0.000 0.204 184 K C 2.124 178.809 176.600 0.142 0.000 1.050 184 K CA 0.843 57.189 56.287 0.098 0.000 0.942 184 K CB -0.019 32.525 32.500 0.073 0.000 0.724 184 K HN -0.053 nan 8.250 nan 0.000 0.446 185 K N 0.763 121.225 120.400 0.104 0.000 2.057 185 K HA -0.120 4.230 4.320 0.050 0.000 0.207 185 K C 1.903 178.548 176.600 0.075 0.000 1.049 185 K CA 1.659 57.992 56.287 0.077 0.000 0.931 185 K CB 0.018 32.550 32.500 0.053 0.000 0.714 185 K HN 0.008 nan 8.250 nan 0.000 0.440 186 T N 0.909 115.519 114.554 0.093 0.000 2.708 186 T HA -0.200 4.180 4.350 0.050 0.000 0.266 186 T C 1.223 175.983 174.700 0.100 0.000 1.037 186 T CA 1.343 63.493 62.100 0.083 0.000 1.146 186 T CB -0.426 68.504 68.868 0.103 0.000 0.865 186 T HN 0.498 nan 8.240 nan 0.000 0.435 187 W N 2.142 123.424 121.300 -0.030 0.000 2.318 187 W HA -0.183 4.506 4.660 0.047 0.000 0.313 187 W C 2.265 178.779 176.519 -0.009 0.000 1.221 187 W CA 1.445 58.759 57.345 -0.051 0.000 1.266 187 W CB -0.979 28.390 29.460 -0.151 0.000 1.150 187 W HN 0.353 nan 8.180 nan 0.000 0.496 188 G N 0.518 109.316 108.800 -0.004 0.000 2.446 188 G HA2 -0.316 3.674 3.960 0.050 0.000 0.217 188 G HA3 -0.316 3.674 3.960 0.050 0.000 0.217 188 G C 1.473 176.310 174.900 -0.106 0.000 1.168 188 G CA 2.002 47.049 45.100 -0.088 0.000 0.771 188 G HN 0.325 nan 8.290 nan 0.000 0.551 189 T N 0.731 115.240 114.554 -0.076 0.000 2.684 189 T HA -0.126 4.254 4.350 0.050 0.000 0.267 189 T C 2.558 177.173 174.700 -0.142 0.000 1.036 189 T CA 1.370 63.416 62.100 -0.091 0.000 1.148 189 T CB -0.348 68.483 68.868 -0.062 0.000 0.863 189 T HN 0.061 nan 8.240 nan 0.000 0.436 190 V N 0.950 120.769 119.914 -0.158 0.000 2.295 190 V HA -0.132 4.018 4.120 0.050 0.000 0.246 190 V C 1.989 177.936 176.094 -0.246 0.000 1.049 190 V CA 1.703 63.892 62.300 -0.184 0.000 1.024 190 V CB -0.750 30.983 31.823 -0.151 0.000 0.648 190 V HN 0.406 nan 8.190 nan 0.000 0.447 191 F N 1.035 120.655 119.950 -0.549 0.000 2.069 191 F HA -0.214 4.343 4.527 0.051 0.000 0.298 191 F C 2.434 178.062 175.800 -0.286 0.000 1.113 191 F CA 2.041 59.730 58.000 -0.518 0.000 1.214 191 F CB -0.225 38.305 39.000 -0.784 0.000 0.978 191 F HN 0.002 nan 8.300 nan 0.000 0.474 192 K N -0.822 119.523 120.400 -0.091 0.000 2.097 192 K HA -0.111 4.239 4.320 0.050 0.000 0.205 192 K C 1.931 178.393 176.600 -0.230 0.000 1.050 192 K CA 1.838 58.050 56.287 -0.126 0.000 0.938 192 K CB -0.438 32.030 32.500 -0.053 0.000 0.718 192 K HN 0.263 nan 8.250 nan 0.000 0.442 193 T N 1.689 116.088 114.554 -0.259 0.000 2.812 193 T HA -0.035 4.345 4.350 0.050 0.000 0.264 193 T C 1.850 176.379 174.700 -0.285 0.000 1.042 193 T CA 0.852 62.751 62.100 -0.335 0.000 1.140 193 T CB -0.058 68.541 68.868 -0.449 0.000 0.870 193 T HN 0.082 nan 8.240 nan 0.000 0.445 194 L N 0.609 121.640 121.223 -0.319 0.000 2.109 194 L HA 0.034 4.404 4.340 0.050 0.000 0.207 194 L C 2.678 179.004 176.870 -0.907 0.000 1.086 194 L CA 1.048 55.623 54.840 -0.442 0.000 0.760 194 L CB -0.398 41.432 42.059 -0.382 0.000 0.910 194 L HN 0.178 nan 8.230 nan 0.000 0.437 195 K N 0.420 120.349 120.400 -0.785 0.000 2.113 195 K HA -0.224 4.126 4.320 0.050 0.000 0.208 195 K C 2.223 178.491 176.600 -0.554 0.000 1.047 195 K CA 1.774 57.607 56.287 -0.757 0.000 0.928 195 K CB -0.046 32.107 32.500 -0.578 0.000 0.716 195 K HN 0.375 nan 8.250 nan 0.000 0.446 196 S N 0.290 115.757 115.700 -0.388 0.000 2.469 196 S HA -0.104 4.397 4.470 0.050 0.000 0.238 196 S C 1.754 176.189 174.600 -0.275 0.000 0.998 196 S CA 0.865 58.922 58.200 -0.239 0.000 0.957 196 S CB -0.265 62.856 63.200 -0.132 0.000 0.764 196 S HN 0.334 nan 8.310 nan 0.000 0.514 197 L N -1.053 119.890 121.223 -0.466 0.000 2.477 197 L HA 0.201 4.571 4.340 0.050 0.000 0.220 197 L C 2.005 178.695 176.870 -0.300 0.000 1.106 197 L CA 0.288 54.843 54.840 -0.474 0.000 0.851 197 L CB -0.409 41.224 42.059 -0.709 0.000 0.994 197 L HN 0.201 nan 8.230 nan 0.000 0.462 198 Y N 1.417 121.544 120.300 -0.289 0.000 2.181 198 Y HA -0.253 4.326 4.550 0.049 0.000 0.288 198 Y C 2.606 178.403 175.900 -0.172 0.000 1.146 198 Y CA 1.045 58.954 58.100 -0.318 0.000 1.164 198 Y CB -0.813 37.377 38.460 -0.451 0.000 0.982 198 Y HN 0.239 nan 8.280 nan 0.000 0.515 199 K N -0.231 120.190 120.400 0.036 0.000 2.152 199 K HA -0.149 4.201 4.320 0.050 0.000 0.206 199 K C 1.575 178.194 176.600 0.032 0.000 1.048 199 K CA 1.999 58.307 56.287 0.036 0.000 0.933 199 K CB -0.857 31.657 32.500 0.023 0.000 0.721 199 K HN 0.429 nan 8.250 nan 0.000 0.447 200 T N -2.743 111.842 114.554 0.051 0.000 3.037 200 T HA 0.099 4.480 4.350 0.050 0.000 0.252 200 T C 1.108 175.776 174.700 -0.053 0.000 1.073 200 T CA 0.260 62.375 62.100 0.026 0.000 1.091 200 T CB -0.062 68.844 68.868 0.062 0.000 0.935 200 T HN 0.297 nan 8.240 nan 0.000 0.488 201 H N 1.194 120.190 119.070 -0.123 0.000 2.885 201 H HA 0.711 5.298 4.556 0.051 0.000 0.260 201 H C 0.959 176.190 175.328 -0.161 0.000 0.985 201 H CA -0.124 55.831 56.048 -0.155 0.000 1.210 201 H CB 0.306 29.946 29.762 -0.203 0.000 1.466 201 H HN 0.545 nan 8.280 nan 0.000 0.493 202 A N 0.305 123.096 122.820 -0.048 0.000 2.303 202 A HA 0.411 4.761 4.320 0.050 0.000 0.317 202 A C 0.156 177.706 177.584 -0.056 0.000 1.149 202 A CA -0.539 51.405 52.037 -0.155 0.000 0.822 202 A CB 0.315 19.062 19.000 -0.423 0.000 1.131 202 A HN 0.391 nan 8.150 nan 0.000 0.493 203 c N 0.838 119.428 118.600 -0.018 0.000 2.702 203 c HA 0.049 4.650 4.570 0.050 0.000 0.411 203 c C 1.794 175.942 174.090 0.096 0.000 1.286 203 c CA 0.478 56.839 56.329 0.054 0.000 1.979 203 c CB -0.857 41.712 42.510 0.099 0.000 2.728 203 c HN 0.966 nan 8.230 nan 0.000 0.652 204 Y N 1.557 121.861 120.300 0.007 0.000 2.102 204 Y HA -0.253 4.328 4.550 0.051 0.000 0.280 204 Y C 2.120 178.076 175.900 0.093 0.000 1.178 204 Y CA 2.485 60.604 58.100 0.032 0.000 1.146 204 Y CB -0.320 38.128 38.460 -0.020 0.000 0.968 204 Y HN 0.794 nan 8.280 nan 0.000 0.504 205 E N -0.962 119.187 120.200 -0.084 0.000 2.160 205 E HA -0.249 4.131 4.350 0.050 0.000 0.195 205 E C 1.916 178.469 176.600 -0.078 0.000 0.991 205 E CA 1.644 57.983 56.400 -0.101 0.000 0.810 205 E CB -0.692 29.090 29.700 0.137 0.000 0.742 205 E HN 0.715 nan 8.360 nan 0.000 0.466 206 Y N 1.468 121.678 120.300 -0.150 0.000 2.133 206 Y HA -0.184 4.395 4.550 0.049 0.000 0.287 206 Y C 1.744 177.552 175.900 -0.153 0.000 1.134 206 Y CA 1.594 59.586 58.100 -0.179 0.000 1.133 206 Y CB -0.080 38.234 38.460 -0.244 0.000 0.987 206 Y HN 0.023 nan 8.280 nan 0.000 0.502 207 N N -0.781 117.978 118.700 0.099 0.000 2.309 207 N HA -0.204 4.566 4.740 0.050 0.000 0.182 207 N C 1.688 177.170 175.510 -0.046 0.000 1.018 207 N CA 1.531 54.614 53.050 0.055 0.000 0.876 207 N CB -0.625 37.900 38.487 0.063 0.000 0.972 207 N HN 0.569 nan 8.380 nan 0.000 0.434 208 H N 0.473 119.358 119.070 -0.307 0.000 2.357 208 H HA 0.027 4.614 4.556 0.051 0.000 0.301 208 H C 1.832 177.073 175.328 -0.145 0.000 1.082 208 H CA 1.231 57.096 56.048 -0.304 0.000 1.342 208 H CB -0.122 29.292 29.762 -0.579 0.000 1.389 208 H HN 0.072 nan 8.280 nan 0.000 0.511 209 I N -0.665 119.738 120.570 -0.279 0.000 3.228 209 I HA -0.007 4.193 4.170 0.050 0.000 0.279 209 I C 1.635 177.594 176.117 -0.264 0.000 1.221 209 I CA 0.321 61.449 61.300 -0.287 0.000 1.458 209 I CB -0.542 37.357 38.000 -0.167 0.000 1.105 209 I HN 0.243 nan 8.210 nan 0.000 0.445 210 F N 2.600 122.322 119.950 -0.381 0.000 2.091 210 F HA -0.179 4.377 4.527 0.049 0.000 0.299 210 F C -0.591 175.084 175.800 -0.208 0.000 1.103 210 F CA 2.136 59.928 58.000 -0.347 0.000 1.228 210 F CB -1.624 37.233 39.000 -0.238 0.000 0.984 210 F HN 0.131 nan 8.300 nan 0.000 0.477 211 P HA -0.188 nan 4.420 nan 0.000 0.215 211 P C 1.967 179.209 177.300 -0.096 0.000 1.153 211 P CA 1.681 64.771 63.100 -0.017 0.000 0.853 211 P CB -0.121 31.596 31.700 0.028 0.000 0.788 212 L N -1.739 119.414 121.223 -0.117 0.000 2.141 212 L HA -0.146 4.224 4.340 0.050 0.000 0.209 212 L C 2.403 179.126 176.870 -0.246 0.000 1.094 212 L CA 1.155 55.989 54.840 -0.011 0.000 0.763 212 L CB -0.861 41.224 42.059 0.043 0.000 0.908 212 L HN -0.024 nan 8.230 nan 0.000 0.437 213 L N -0.612 120.232 121.223 -0.631 0.000 2.093 213 L HA -0.177 4.193 4.340 0.050 0.000 0.208 213 L C 2.519 179.023 176.870 -0.611 0.000 1.085 213 L CA 1.171 55.388 54.840 -1.039 0.000 0.755 213 L CB -0.455 40.567 42.059 -1.727 0.000 0.904 213 L HN 0.272 nan 8.230 nan 0.000 0.435 214 E N 0.223 120.163 120.200 -0.433 0.000 2.085 214 E HA -0.238 4.142 4.350 0.050 0.000 0.194 214 E C 2.172 178.720 176.600 -0.086 0.000 0.994 214 E CA 1.249 57.580 56.400 -0.116 0.000 0.801 214 E CB 0.040 29.734 29.700 -0.010 0.000 0.743 214 E HN 0.446 nan 8.360 nan 0.000 0.453 215 K N -0.254 120.072 120.400 -0.124 0.000 2.044 215 K HA -0.073 4.277 4.320 0.050 0.000 0.204 215 K C 1.694 178.081 176.600 -0.355 0.000 1.049 215 K CA 1.081 57.230 56.287 -0.230 0.000 0.945 215 K CB 0.039 32.368 32.500 -0.286 0.000 0.724 215 K HN 0.148 nan 8.250 nan 0.000 0.440 216 Y N -1.212 118.996 120.300 -0.154 0.000 2.497 216 Y HA 0.062 4.641 4.550 0.050 0.000 0.265 216 Y C 1.650 177.467 175.900 -0.137 0.000 1.111 216 Y CA -0.134 57.903 58.100 -0.104 0.000 1.288 216 Y CB 0.267 38.719 38.460 -0.012 0.000 1.082 216 Y HN 0.023 nan 8.280 nan 0.000 0.536 217 C N -0.518 118.728 119.300 -0.090 0.000 3.104 217 C HA 0.531 5.021 4.460 0.050 0.000 0.284 217 C C 1.748 176.806 174.990 0.112 0.000 1.326 217 C CA 0.188 59.194 59.018 -0.019 0.000 1.725 217 C CB -0.604 27.061 27.740 -0.124 0.000 2.156 217 C HN 0.776 nan 8.230 nan 0.000 0.638 218 G N 1.191 110.025 108.800 0.057 0.000 2.221 218 G HA2 -0.274 3.716 3.960 0.050 0.000 0.265 218 G HA3 -0.274 3.716 3.960 0.050 0.000 0.265 218 G C -0.176 174.806 174.900 0.136 0.000 1.041 218 G CA -0.319 44.813 45.100 0.054 0.000 0.807 218 G HN 0.423 nan 8.290 nan 0.000 0.502 219 F N 1.176 121.074 119.950 -0.088 0.000 2.490 219 F HA 0.568 5.128 4.527 0.055 0.000 0.357 219 F C 0.819 176.595 175.800 -0.039 0.000 1.166 219 F CA -0.201 57.791 58.000 -0.013 0.000 1.116 219 F CB 0.243 39.215 39.000 -0.048 0.000 1.171 219 F HN 0.430 nan 8.300 nan 0.000 0.576 220 H N 0.551 119.440 119.070 -0.302 0.000 3.042 220 H HA 0.240 4.825 4.556 0.049 0.000 0.346 220 H C 0.590 175.589 175.328 -0.549 0.000 1.294 220 H CA -0.705 55.101 56.048 -0.403 0.000 1.141 220 H CB 1.213 30.915 29.762 -0.100 0.000 1.872 220 H HN 0.480 nan 8.280 nan 0.000 0.541 221 E N 1.091 120.646 120.200 -1.075 0.000 2.209 221 E HA -0.157 4.223 4.350 0.050 0.000 0.196 221 E C 0.126 176.672 176.600 -0.089 0.000 0.993 221 E CA 1.358 57.442 56.400 -0.527 0.000 0.819 221 E CB 0.207 29.691 29.700 -0.360 0.000 0.745 221 E HN 0.511 nan 8.360 nan 0.000 0.477 222 D N 0.342 120.765 120.400 0.038 0.000 2.349 222 D HA 0.055 4.725 4.640 0.050 0.000 0.214 222 D C -0.229 176.126 176.300 0.092 0.000 1.063 222 D CA 0.267 54.357 54.000 0.149 0.000 0.847 222 D CB 0.069 41.007 40.800 0.230 0.000 0.933 222 D HN 0.052 nan 8.370 nan 0.000 0.513 223 N N 0.380 119.095 118.700 0.026 0.000 2.310 223 N HA 0.260 5.030 4.740 0.050 0.000 0.292 223 N C -1.439 173.732 175.510 -0.564 0.000 1.049 223 N CA -0.470 52.485 53.050 -0.158 0.000 0.849 223 N CB 1.804 40.243 38.487 -0.080 0.000 1.532 223 N HN -0.227 nan 8.380 nan 0.000 0.479 224 I N 3.884 124.011 120.570 -0.738 0.000 2.352 224 I HA 0.321 4.521 4.170 0.050 0.000 0.290 224 I C -1.868 173.776 176.117 -0.790 0.000 1.036 224 I CA -1.929 58.588 61.300 -1.305 0.000 1.336 224 I CB 1.227 38.398 38.000 -1.381 0.000 1.407 224 I HN 0.424 nan 8.210 nan 0.000 0.497 225 P HA 0.011 nan 4.420 nan 0.000 0.266 225 P C -0.915 176.250 177.300 -0.225 0.000 1.195 225 P CA -0.256 62.607 63.100 -0.396 0.000 0.768 225 P CB 0.399 31.857 31.700 -0.402 0.000 0.838 226 Q N 2.004 121.766 119.800 -0.063 0.000 2.261 226 Q HA 0.180 4.550 4.340 0.050 0.000 0.252 226 Q C 1.376 177.396 176.000 0.033 0.000 0.915 226 Q CA -0.288 55.531 55.803 0.026 0.000 0.915 226 Q CB 1.000 29.765 28.738 0.043 0.000 1.204 226 Q HN 0.467 nan 8.270 nan 0.000 0.421 227 L N 1.185 122.436 121.223 0.047 0.000 2.079 227 L HA -0.261 4.109 4.340 0.050 0.000 0.210 227 L C 2.074 178.980 176.870 0.061 0.000 1.081 227 L CA 1.286 56.157 54.840 0.052 0.000 0.752 227 L CB -0.269 41.808 42.059 0.030 0.000 0.896 227 L HN 0.633 nan 8.230 nan 0.000 0.433 228 E N 0.772 121.004 120.200 0.052 0.000 2.085 228 E HA -0.239 4.142 4.350 0.050 0.000 0.194 228 E C 1.724 178.372 176.600 0.080 0.000 0.994 228 E CA 1.747 58.183 56.400 0.060 0.000 0.801 228 E CB -0.095 29.639 29.700 0.056 0.000 0.743 228 E HN 0.398 nan 8.360 nan 0.000 0.453 229 D N -0.586 119.862 120.400 0.081 0.000 2.117 229 D HA -0.105 4.565 4.640 0.050 0.000 0.198 229 D C 2.057 178.441 176.300 0.141 0.000 0.982 229 D CA 1.221 55.281 54.000 0.100 0.000 0.828 229 D CB -0.207 40.640 40.800 0.080 0.000 0.967 229 D HN 0.148 nan 8.370 nan 0.000 0.464 230 V N 0.793 120.791 119.914 0.140 0.000 2.358 230 V HA -0.206 3.944 4.120 0.050 0.000 0.246 230 V C 2.634 178.858 176.094 0.217 0.000 1.047 230 V CA 1.708 64.120 62.300 0.188 0.000 1.035 230 V CB -0.564 31.382 31.823 0.205 0.000 0.658 230 V HN 0.174 nan 8.190 nan 0.000 0.452 231 S N -0.904 114.893 115.700 0.162 0.000 2.359 231 S HA -0.256 4.244 4.470 0.050 0.000 0.224 231 S C 2.105 176.791 174.600 0.142 0.000 1.035 231 S CA 1.565 59.852 58.200 0.145 0.000 1.018 231 S CB -0.247 63.009 63.200 0.094 0.000 0.876 231 S HN 0.581 nan 8.310 nan 0.000 0.448 232 Q N -0.099 119.780 119.800 0.132 0.000 2.096 232 Q HA -0.113 4.257 4.340 0.050 0.000 0.204 232 Q C 1.867 177.945 176.000 0.130 0.000 0.982 232 Q CA 1.446 57.316 55.803 0.111 0.000 0.850 232 Q CB -0.761 28.040 28.738 0.104 0.000 0.901 232 Q HN 0.726 nan 8.270 nan 0.000 0.422 233 F N 1.068 121.034 119.950 0.027 0.000 2.102 233 F HA -0.176 4.382 4.527 0.051 0.000 0.298 233 F C 2.052 177.854 175.800 0.003 0.000 1.105 233 F CA 1.079 59.076 58.000 -0.006 0.000 1.239 233 F CB -0.220 38.769 39.000 -0.019 0.000 0.991 233 F HN -0.029 nan 8.300 nan 0.000 0.474 234 L N -0.038 121.309 121.223 0.207 0.000 2.079 234 L HA -0.267 4.103 4.340 0.050 0.000 0.210 234 L C 2.517 179.409 176.870 0.036 0.000 1.081 234 L CA 1.541 56.452 54.840 0.119 0.000 0.752 234 L CB -0.915 41.282 42.059 0.230 0.000 0.896 234 L HN 0.255 nan 8.230 nan 0.000 0.433 235 Q N -0.614 119.212 119.800 0.043 0.000 2.096 235 Q HA -0.199 4.171 4.340 0.050 0.000 0.204 235 Q C 2.154 178.126 176.000 -0.047 0.000 0.982 235 Q CA 2.143 57.955 55.803 0.015 0.000 0.850 235 Q CB -0.276 28.477 28.738 0.025 0.000 0.901 235 Q HN 0.477 nan 8.270 nan 0.000 0.422 236 T N -0.212 114.274 114.554 -0.113 0.000 2.915 236 T HA -0.124 4.256 4.350 0.050 0.000 0.269 236 T C 1.877 176.450 174.700 -0.213 0.000 1.071 236 T CA 0.990 62.989 62.100 -0.168 0.000 1.132 236 T CB -0.164 68.561 68.868 -0.238 0.000 0.878 236 T HN 0.379 nan 8.240 nan 0.000 0.479 237 C N 1.300 120.438 119.300 -0.269 0.000 2.538 237 C HA 0.109 4.599 4.460 0.050 0.000 0.281 237 C C 2.645 177.598 174.990 -0.061 0.000 1.320 237 C CA 1.058 59.944 59.018 -0.220 0.000 1.714 237 C CB -0.679 26.889 27.740 -0.285 0.000 2.095 237 C HN 0.746 nan 8.230 nan 0.000 0.497 238 T N -4.285 110.278 114.554 0.015 0.000 3.130 238 T HA 0.403 4.783 4.350 0.050 0.000 0.288 238 T C 1.191 175.950 174.700 0.098 0.000 0.936 238 T CA 1.070 63.230 62.100 0.101 0.000 0.897 238 T CB 0.168 69.176 68.868 0.233 0.000 1.178 238 T HN 0.894 nan 8.240 nan 0.000 0.543 239 G N 1.135 109.967 108.800 0.053 0.000 2.179 239 G HA2 -0.240 3.750 3.960 0.050 0.000 0.260 239 G HA3 -0.240 3.750 3.960 0.050 0.000 0.260 239 G C -0.113 174.778 174.900 -0.015 0.000 0.977 239 G CA -0.142 44.966 45.100 0.012 0.000 0.641 239 G HN 0.565 nan 8.290 nan 0.000 0.533 240 F N 1.717 121.660 119.950 -0.011 0.000 2.459 240 F HA 0.596 5.153 4.527 0.049 0.000 0.346 240 F C 1.327 177.111 175.800 -0.025 0.000 1.128 240 F CA 0.543 58.513 58.000 -0.050 0.000 1.268 240 F CB 0.691 39.634 39.000 -0.096 0.000 1.161 240 F HN 0.444 nan 8.300 nan 0.000 0.583 241 R N 3.484 124.038 120.500 0.090 0.000 2.836 241 R HA 0.798 5.168 4.340 0.050 0.000 0.269 241 R C -2.155 174.210 176.300 0.108 0.000 1.010 241 R CA -1.009 55.149 56.100 0.098 0.000 0.930 241 R CB 1.432 31.764 30.300 0.053 0.000 1.218 241 R HN 0.610 nan 8.270 nan 0.000 0.473 242 L N 1.215 122.487 121.223 0.082 0.000 2.322 242 L HA 0.680 5.050 4.340 0.050 0.000 0.269 242 L C -0.175 176.635 176.870 -0.100 0.000 1.012 242 L CA -1.270 53.598 54.840 0.047 0.000 0.815 242 L CB 1.801 43.919 42.059 0.098 0.000 1.295 242 L HN 0.754 nan 8.230 nan 0.000 0.438 243 R N 0.890 121.267 120.500 -0.205 0.000 2.673 243 R HA 0.561 4.931 4.340 0.050 0.000 0.281 243 R C -3.020 173.130 176.300 -0.251 0.000 0.991 243 R CA -1.919 53.972 56.100 -0.347 0.000 0.896 243 R CB 1.698 31.850 30.300 -0.247 0.000 1.201 243 R HN 0.228 nan 8.270 nan 0.000 0.457 244 P HA -0.009 nan 4.420 nan 0.000 0.271 244 P C -0.661 176.668 177.300 0.049 0.000 1.216 244 P CA -0.247 62.793 63.100 -0.101 0.000 0.771 244 P CB 1.534 33.164 31.700 -0.117 0.000 0.864 245 V N 3.255 123.236 119.914 0.111 0.000 2.540 245 V HA 0.480 4.630 4.120 0.050 0.000 0.302 245 V C 1.129 177.349 176.094 0.211 0.000 1.035 245 V CA -0.201 62.217 62.300 0.195 0.000 0.873 245 V CB 1.405 33.359 31.823 0.219 0.000 0.992 245 V HN 0.740 nan 8.190 nan 0.000 0.428 246 A N 5.392 128.345 122.820 0.222 0.000 1.830 246 A HA 0.313 4.663 4.320 0.050 0.000 0.214 246 A C 1.301 179.007 177.584 0.204 0.000 1.218 246 A CA 1.677 53.843 52.037 0.215 0.000 0.628 246 A CB -1.134 17.986 19.000 0.200 0.000 0.860 246 A HN 1.355 nan 8.150 nan 0.000 0.454 247 G N -2.163 106.726 108.800 0.149 0.000 3.135 247 G HA2 0.479 4.469 3.960 0.050 0.000 0.159 247 G HA3 0.479 4.469 3.960 0.050 0.000 0.159 247 G C -0.862 174.103 174.900 0.109 0.000 1.244 247 G CA -0.291 44.880 45.100 0.119 0.000 0.965 247 G HN 0.606 nan 8.290 nan 0.000 0.599 248 L N 0.902 122.170 121.223 0.076 0.000 2.313 248 L HA 0.490 4.860 4.340 0.050 0.000 0.282 248 L C -0.114 176.772 176.870 0.027 0.000 1.092 248 L CA -0.186 54.686 54.840 0.054 0.000 0.831 248 L CB 0.222 42.312 42.059 0.051 0.000 1.159 248 L HN 0.251 nan 8.230 nan 0.000 0.442 249 L N 3.889 125.115 121.223 0.005 0.000 2.399 249 L HA 0.431 4.801 4.340 0.050 0.000 0.266 249 L C 0.790 177.635 176.870 -0.042 0.000 1.114 249 L CA -0.545 54.268 54.840 -0.045 0.000 0.804 249 L CB 1.441 43.441 42.059 -0.098 0.000 1.146 249 L HN 0.823 nan 8.230 nan 0.000 0.451 250 S N 0.510 116.168 115.700 -0.069 0.000 2.580 250 S HA 0.038 4.538 4.470 0.050 0.000 0.266 250 S C 1.078 175.668 174.600 -0.017 0.000 1.354 250 S CA -0.451 57.728 58.200 -0.035 0.000 1.008 250 S CB 1.160 64.340 63.200 -0.033 0.000 0.898 250 S HN 0.614 nan 8.310 nan 0.000 0.555 251 S N 0.822 116.533 115.700 0.018 0.000 2.382 251 S HA -0.130 4.370 4.470 0.050 0.000 0.228 251 S C 1.939 176.571 174.600 0.054 0.000 1.027 251 S CA 1.212 59.446 58.200 0.057 0.000 0.991 251 S CB -0.555 62.685 63.200 0.066 0.000 0.823 251 S HN 0.780 nan 8.310 nan 0.000 0.469 252 R N 1.292 121.806 120.500 0.023 0.000 2.094 252 R HA -0.166 4.204 4.340 0.050 0.000 0.239 252 R C 1.390 177.646 176.300 -0.073 0.000 1.137 252 R CA 2.063 58.173 56.100 0.016 0.000 0.943 252 R CB -0.325 30.003 30.300 0.046 0.000 0.850 252 R HN 0.288 nan 8.270 nan 0.000 0.433 253 D N -0.359 119.881 120.400 -0.267 0.000 2.123 253 D HA -0.147 4.523 4.640 0.050 0.000 0.200 253 D C 1.620 177.616 176.300 -0.507 0.000 0.976 253 D CA 0.908 54.431 54.000 -0.794 0.000 0.831 253 D CB -0.394 39.519 40.800 -1.480 0.000 0.974 253 D HN 0.191 nan 8.370 nan 0.000 0.469 254 F N 1.730 121.463 119.950 -0.361 0.000 2.069 254 F HA -0.159 4.397 4.527 0.050 0.000 0.298 254 F C 2.156 177.948 175.800 -0.015 0.000 1.113 254 F CA 1.306 59.188 58.000 -0.197 0.000 1.214 254 F CB -0.371 38.523 39.000 -0.176 0.000 0.978 254 F HN -0.136 nan 8.300 nan 0.000 0.474 255 L N -0.281 120.900 121.223 -0.070 0.000 2.083 255 L HA -0.123 4.247 4.340 0.050 0.000 0.209 255 L C 2.802 179.658 176.870 -0.023 0.000 1.083 255 L CA 1.221 56.030 54.840 -0.052 0.000 0.752 255 L CB -1.661 40.435 42.059 0.061 0.000 0.899 255 L HN 0.348 nan 8.230 nan 0.000 0.433 256 G N -0.047 108.778 108.800 0.042 0.000 2.450 256 G HA2 -0.217 3.773 3.960 0.050 0.000 0.220 256 G HA3 -0.217 3.773 3.960 0.050 0.000 0.220 256 G C 1.587 176.651 174.900 0.273 0.000 1.130 256 G CA 0.782 45.984 45.100 0.170 0.000 0.760 256 G HN 0.495 nan 8.290 nan 0.000 0.557 257 G N 0.923 109.880 108.800 0.260 0.000 2.422 257 G HA2 -0.144 3.847 3.960 0.050 0.000 0.218 257 G HA3 -0.144 3.847 3.960 0.050 0.000 0.218 257 G C 1.755 176.724 174.900 0.115 0.000 1.146 257 G CA 0.646 45.912 45.100 0.276 0.000 0.769 257 G HN 0.441 nan 8.290 nan 0.000 0.547 258 L N 0.686 121.915 121.223 0.010 0.000 2.187 258 L HA -0.112 4.258 4.340 0.050 0.000 0.213 258 L C 3.336 180.129 176.870 -0.128 0.000 1.100 258 L CA 0.835 55.679 54.840 0.005 0.000 0.765 258 L CB -0.410 41.699 42.059 0.083 0.000 0.904 258 L HN 0.314 nan 8.230 nan 0.000 0.437 259 A N -0.160 122.572 122.820 -0.147 0.000 2.024 259 A HA -0.165 4.185 4.320 0.050 0.000 0.220 259 A C 1.641 178.688 177.584 -0.895 0.000 1.164 259 A CA 1.436 53.218 52.037 -0.425 0.000 0.643 259 A CB -0.581 18.157 19.000 -0.436 0.000 0.806 259 A HN 0.407 nan 8.150 nan 0.000 0.451 260 F N -1.093 118.496 119.950 -0.601 0.000 2.660 260 F HA 0.311 4.868 4.527 0.051 0.000 0.302 260 F C 0.846 176.242 175.800 -0.674 0.000 1.103 260 F CA -0.160 57.353 58.000 -0.812 0.000 1.340 260 F CB -0.018 38.714 39.000 -0.447 0.000 1.048 260 F HN 0.094 nan 8.300 nan 0.000 0.551 261 R N 0.173 120.287 120.500 -0.643 0.000 3.422 261 R HA -0.133 4.237 4.340 0.050 0.000 0.267 261 R C -1.183 174.493 176.300 -1.040 0.000 1.074 261 R CA 0.139 55.450 56.100 -1.315 0.000 0.718 261 R CB -2.264 27.311 30.300 -1.209 0.000 1.157 261 R HN 0.070 nan 8.270 nan 0.000 0.440 262 V N 1.562 121.216 119.914 -0.435 0.000 2.409 262 V HA 0.419 4.569 4.120 0.050 0.000 0.291 262 V C -0.268 175.807 176.094 -0.033 0.000 1.020 262 V CA -0.643 61.541 62.300 -0.192 0.000 0.848 262 V CB 1.546 33.264 31.823 -0.176 0.000 0.990 262 V HN 0.200 nan 8.190 nan 0.000 0.430 263 F N 4.833 124.715 119.950 -0.113 0.000 2.388 263 F HA 0.502 5.059 4.527 0.050 0.000 0.358 263 F C 0.488 176.245 175.800 -0.072 0.000 1.122 263 F CA -0.576 57.366 58.000 -0.097 0.000 1.056 263 F CB 0.557 39.427 39.000 -0.217 0.000 1.155 263 F HN 0.536 nan 8.300 nan 0.000 0.461 264 H N 5.579 124.325 119.070 -0.541 0.000 2.899 264 H HA 0.181 4.766 4.556 0.049 0.000 0.303 264 H C -0.378 174.614 175.328 -0.560 0.000 1.042 264 H CA 0.135 55.993 56.048 -0.316 0.000 1.479 264 H CB 1.092 30.824 29.762 -0.049 0.000 1.493 264 H HN 0.639 nan 8.280 nan 0.000 0.534 265 C N 4.544 123.722 119.300 -0.204 0.000 2.498 265 C HA 0.323 4.813 4.460 0.050 0.000 0.316 265 C C 0.671 175.648 174.990 -0.022 0.000 1.209 265 C CA -0.518 58.449 59.018 -0.085 0.000 1.518 265 C CB 0.478 28.271 27.740 0.088 0.000 2.147 265 C HN 0.958 nan 8.230 nan 0.000 0.483 266 T N 2.326 116.856 114.554 -0.041 0.000 2.904 266 T HA 0.258 4.638 4.350 0.050 0.000 0.290 266 T C 0.358 174.887 174.700 -0.286 0.000 1.018 266 T CA -0.117 61.848 62.100 -0.225 0.000 1.075 266 T CB 1.438 69.970 68.868 -0.560 0.000 0.986 266 T HN 0.885 nan 8.240 nan 0.000 0.523 267 Q N 0.503 120.090 119.800 -0.355 0.000 2.316 267 Q HA 0.151 4.521 4.340 0.050 0.000 0.235 267 Q C -0.325 175.257 176.000 -0.697 0.000 0.863 267 Q CA -0.482 55.131 55.803 -0.317 0.000 0.939 267 Q CB 0.306 29.002 28.738 -0.071 0.000 1.108 267 Q HN 0.865 nan 8.270 nan 0.000 0.522 268 Y N -0.590 119.278 120.300 -0.720 0.000 2.281 268 Y HA 0.482 5.060 4.550 0.047 0.000 0.337 268 Y C -0.260 175.511 175.900 -0.216 0.000 1.304 268 Y CA -1.321 56.247 58.100 -0.887 0.000 1.465 268 Y CB 0.353 38.525 38.460 -0.480 0.000 1.350 268 Y HN -0.009 nan 8.280 nan 0.000 0.575 269 I N 1.816 122.521 120.570 0.225 0.000 2.797 269 I HA 0.425 4.625 4.170 0.050 0.000 0.307 269 I C -0.111 176.319 176.117 0.522 0.000 1.033 269 I CA -1.610 59.865 61.300 0.290 0.000 1.071 269 I CB 1.533 39.667 38.000 0.224 0.000 1.255 269 I HN 0.943 nan 8.210 nan 0.000 0.445 270 R N 4.518 125.261 120.500 0.405 0.000 2.827 270 R HA 0.118 4.489 4.340 0.050 0.000 0.269 270 R C -0.099 176.395 176.300 0.325 0.000 1.048 270 R CA -0.387 55.947 56.100 0.391 0.000 1.173 270 R CB 0.112 30.537 30.300 0.209 0.000 1.070 270 R HN 0.646 nan 8.270 nan 0.000 0.498 271 H N 0.211 119.278 119.070 -0.006 0.000 2.848 271 H HA -0.012 4.568 4.556 0.040 0.000 0.341 271 H C 1.036 176.347 175.328 -0.028 0.000 1.060 271 H CA 0.952 56.834 56.048 -0.278 0.000 1.444 271 H CB 1.228 30.678 29.762 -0.520 0.000 1.446 271 H HN 0.880 nan 8.280 nan 0.000 0.583 272 G N 2.471 111.006 108.800 -0.442 0.000 2.535 272 G HA2 -0.253 3.737 3.960 0.050 0.000 0.218 272 G HA3 -0.253 3.737 3.960 0.050 0.000 0.218 272 G C 1.607 176.454 174.900 -0.088 0.000 1.122 272 G CA 0.679 45.663 45.100 -0.193 0.000 0.769 272 G HN 0.647 nan 8.290 nan 0.000 0.549 273 S N -0.366 115.330 115.700 -0.006 0.000 2.423 273 S HA 0.082 4.582 4.470 0.050 0.000 0.231 273 S C 1.100 175.766 174.600 0.110 0.000 1.014 273 S CA 0.615 58.894 58.200 0.132 0.000 0.965 273 S CB 0.123 63.501 63.200 0.296 0.000 0.785 273 S HN 0.298 nan 8.310 nan 0.000 0.495 274 K N 1.725 122.204 120.400 0.131 0.000 2.827 274 K HA 0.286 4.636 4.320 0.050 0.000 0.186 274 K C -2.439 174.236 176.600 0.124 0.000 1.093 274 K CA -1.741 54.622 56.287 0.126 0.000 0.993 274 K CB 1.862 34.471 32.500 0.181 0.000 1.199 274 K HN 0.113 nan 8.250 nan 0.000 0.598 275 P HA -0.165 nan 4.420 nan 0.000 0.219 275 P C 0.745 178.077 177.300 0.053 0.000 1.146 275 P CA 1.188 64.319 63.100 0.052 0.000 0.808 275 P CB 0.208 31.917 31.700 0.014 0.000 0.779 276 M N -2.369 117.272 119.600 0.068 0.000 2.431 276 M HA 0.165 4.676 4.480 0.050 0.000 0.237 276 M C 0.164 176.566 176.300 0.170 0.000 1.130 276 M CA -0.353 54.992 55.300 0.075 0.000 1.002 276 M CB -0.858 31.762 32.600 0.032 0.000 1.524 276 M HN -0.073 nan 8.290 nan 0.000 0.482 277 Y N -0.343 119.979 120.300 0.037 0.000 2.406 277 Y HA 0.555 5.134 4.550 0.048 0.000 0.340 277 Y C -0.939 174.988 175.900 0.044 0.000 0.975 277 Y CA -0.879 57.247 58.100 0.043 0.000 1.056 277 Y CB 1.718 40.190 38.460 0.020 0.000 1.210 277 Y HN -0.050 nan 8.280 nan 0.000 0.448 278 T N 7.753 121.846 114.554 -0.769 0.000 3.032 278 T HA 0.382 4.762 4.350 0.050 0.000 0.312 278 T C -2.630 171.614 174.700 -0.761 0.000 1.078 278 T CA -1.582 60.132 62.100 -0.643 0.000 1.028 278 T CB 1.629 70.396 68.868 -0.169 0.000 1.091 278 T HN 0.582 nan 8.240 nan 0.000 0.457 279 P HA 0.235 nan 4.420 nan 0.000 0.257 279 P C -0.238 177.039 177.300 -0.037 0.000 1.325 279 P CA 0.095 63.044 63.100 -0.252 0.000 0.850 279 P CB 0.073 31.714 31.700 -0.098 0.000 1.324 280 E N -0.570 119.620 120.200 -0.016 0.000 2.429 280 E HA 0.472 4.852 4.350 0.050 0.000 0.280 280 E C -3.231 173.410 176.600 0.068 0.000 1.068 280 E CA -2.432 54.022 56.400 0.089 0.000 0.837 280 E CB 0.554 30.379 29.700 0.208 0.000 1.357 280 E HN -0.218 nan 8.360 nan 0.000 0.455 281 P HA 0.149 nan 4.420 nan 0.000 0.274 281 P C -1.116 176.276 177.300 0.153 0.000 1.231 281 P CA 0.263 63.399 63.100 0.059 0.000 0.790 281 P CB 0.794 32.596 31.700 0.169 0.000 0.951 282 D N 0.701 121.173 120.400 0.120 0.000 2.752 282 D HA 0.097 4.767 4.640 0.050 0.000 0.313 282 D C 0.840 177.135 176.300 -0.009 0.000 1.225 282 D CA -0.769 53.193 54.000 -0.063 0.000 0.976 282 D CB 0.589 41.486 40.800 0.162 0.000 1.443 282 D HN 0.224 nan 8.370 nan 0.000 0.515 283 I N 0.320 120.833 120.570 -0.094 0.000 2.361 283 I HA -0.218 3.982 4.170 0.050 0.000 0.251 283 I C 1.900 178.130 176.117 0.187 0.000 1.133 283 I CA 1.221 62.519 61.300 -0.004 0.000 1.413 283 I CB 0.063 37.992 38.000 -0.118 0.000 1.073 283 I HN 0.431 nan 8.210 nan 0.000 0.424 284 C N -0.081 119.378 119.300 0.265 0.000 2.429 284 C HA -0.197 4.294 4.460 0.050 0.000 0.277 284 C C 2.696 177.851 174.990 0.275 0.000 1.262 284 C CA 1.356 60.578 59.018 0.339 0.000 1.733 284 C CB -1.601 26.267 27.740 0.213 0.000 2.010 284 C HN 0.666 nan 8.230 nan 0.000 0.483 285 H N 1.431 120.595 119.070 0.157 0.000 2.353 285 H HA -0.094 4.492 4.556 0.049 0.000 0.300 285 H C 2.160 177.626 175.328 0.230 0.000 1.090 285 H CA 1.920 58.054 56.048 0.143 0.000 1.327 285 H CB -0.099 29.741 29.762 0.130 0.000 1.383 285 H HN 0.407 nan 8.280 nan 0.000 0.508 286 E N 0.734 121.090 120.200 0.261 0.000 2.031 286 E HA -0.138 4.242 4.350 0.050 0.000 0.193 286 E C 2.580 179.334 176.600 0.257 0.000 0.994 286 E CA 1.204 57.801 56.400 0.328 0.000 0.800 286 E CB -0.384 29.544 29.700 0.379 0.000 0.752 286 E HN 0.540 nan 8.360 nan 0.000 0.447 287 L N 0.246 121.624 121.223 0.258 0.000 2.072 287 L HA -0.085 4.286 4.340 0.050 0.000 0.205 287 L C 2.569 179.688 176.870 0.415 0.000 1.079 287 L CA 0.807 55.838 54.840 0.319 0.000 0.752 287 L CB -0.356 41.793 42.059 0.150 0.000 0.906 287 L HN 0.054 nan 8.230 nan 0.000 0.436 288 L N -1.091 120.336 121.223 0.340 0.000 2.375 288 L HA 0.097 4.468 4.340 0.050 0.000 0.215 288 L C 2.401 179.393 176.870 0.203 0.000 1.108 288 L CA 0.668 55.735 54.840 0.378 0.000 0.830 288 L CB -0.513 41.744 42.059 0.330 0.000 0.959 288 L HN 0.217 nan 8.230 nan 0.000 0.457 289 G N -1.589 107.201 108.800 -0.016 0.000 2.497 289 G HA2 -0.085 3.905 3.960 0.050 0.000 0.210 289 G HA3 -0.085 3.905 3.960 0.050 0.000 0.210 289 G C 1.410 176.057 174.900 -0.423 0.000 1.177 289 G CA -0.002 44.924 45.100 -0.290 0.000 0.822 289 G HN 0.220 nan 8.290 nan 0.000 0.550 290 H N -0.151 118.735 119.070 -0.308 0.000 2.361 290 H HA 0.116 4.702 4.556 0.049 0.000 0.308 290 H C 2.915 178.000 175.328 -0.406 0.000 1.053 290 H CA 0.909 56.681 56.048 -0.459 0.000 1.377 290 H CB -0.219 29.271 29.762 -0.452 0.000 1.434 290 H HN 0.074 nan 8.280 nan 0.000 0.548 291 V N 1.930 121.870 119.914 0.044 0.000 2.278 291 V HA -0.221 3.929 4.120 0.050 0.000 0.251 291 V C -0.577 175.472 176.094 -0.074 0.000 1.062 291 V CA 2.238 64.593 62.300 0.092 0.000 1.038 291 V CB -1.363 30.595 31.823 0.224 0.000 0.646 291 V HN 0.344 nan 8.190 nan 0.000 0.447 292 P HA -0.120 nan 4.420 nan 0.000 0.216 292 P C 1.837 178.925 177.300 -0.353 0.000 1.150 292 P CA 1.145 64.019 63.100 -0.377 0.000 0.837 292 P CB -0.025 31.188 31.700 -0.811 0.000 0.786 293 L N -2.351 118.563 121.223 -0.516 0.000 2.156 293 L HA -0.043 4.327 4.340 0.050 0.000 0.208 293 L C 2.001 178.544 176.870 -0.545 0.000 1.095 293 L CA 1.656 56.017 54.840 -0.798 0.000 0.770 293 L CB -1.668 39.401 42.059 -1.649 0.000 0.914 293 L HN -0.017 nan 8.230 nan 0.000 0.439 294 F N 0.436 120.178 119.950 -0.346 0.000 2.641 294 F HA -0.111 4.445 4.527 0.049 0.000 0.298 294 F C 2.635 178.362 175.800 -0.123 0.000 1.146 294 F CA 0.900 58.719 58.000 -0.301 0.000 1.464 294 F CB -0.894 37.748 39.000 -0.598 0.000 1.101 294 F HN 0.190 nan 8.300 nan 0.000 0.585 295 S N -1.784 113.960 115.700 0.073 0.000 2.593 295 S HA -0.018 4.482 4.470 0.050 0.000 0.217 295 S C 0.362 175.004 174.600 0.070 0.000 0.966 295 S CA -0.273 57.972 58.200 0.074 0.000 0.914 295 S CB -0.482 62.770 63.200 0.088 0.000 0.776 295 S HN 0.277 nan 8.310 nan 0.000 0.523 296 D N 1.061 121.513 120.400 0.086 0.000 2.232 296 D HA 0.328 4.998 4.640 0.050 0.000 0.242 296 D C 1.080 177.489 176.300 0.181 0.000 1.093 296 D CA -0.667 53.410 54.000 0.130 0.000 0.845 296 D CB 1.112 42.002 40.800 0.149 0.000 1.124 296 D HN 0.040 nan 8.370 nan 0.000 0.467 297 R N 2.155 122.745 120.500 0.151 0.000 2.083 297 R HA -0.133 4.237 4.340 0.050 0.000 0.237 297 R C 1.520 177.925 176.300 0.175 0.000 1.137 297 R CA 1.509 57.699 56.100 0.150 0.000 0.951 297 R CB -0.056 30.305 30.300 0.103 0.000 0.851 297 R HN 0.443 nan 8.270 nan 0.000 0.434 298 S N 0.102 115.921 115.700 0.198 0.000 2.383 298 S HA -0.128 4.373 4.470 0.050 0.000 0.227 298 S C 1.406 176.144 174.600 0.230 0.000 1.026 298 S CA 1.099 59.432 58.200 0.221 0.000 0.981 298 S CB -0.320 63.038 63.200 0.264 0.000 0.818 298 S HN 0.357 nan 8.310 nan 0.000 0.472 299 F N 2.531 122.510 119.950 0.048 0.000 2.171 299 F HA -0.065 4.492 4.527 0.050 0.000 0.300 299 F C 2.283 178.102 175.800 0.032 0.000 1.090 299 F CA 0.914 58.775 58.000 -0.230 0.000 1.293 299 F CB -0.632 38.024 39.000 -0.574 0.000 1.013 299 F HN 0.175 nan 8.300 nan 0.000 0.486 300 A N -0.079 122.868 122.820 0.212 0.000 1.902 300 A HA -0.245 4.105 4.320 0.050 0.000 0.217 300 A C 2.124 179.852 177.584 0.240 0.000 1.181 300 A CA 1.913 54.153 52.037 0.337 0.000 0.623 300 A CB -0.837 18.436 19.000 0.454 0.000 0.818 300 A HN 0.585 nan 8.150 nan 0.000 0.443 301 Q N -1.808 118.085 119.800 0.154 0.000 2.079 301 Q HA -0.130 4.240 4.340 0.050 0.000 0.200 301 Q C 1.929 177.970 176.000 0.068 0.000 0.974 301 Q CA 1.517 57.385 55.803 0.107 0.000 0.840 301 Q CB -0.336 28.469 28.738 0.112 0.000 0.898 301 Q HN 0.768 nan 8.270 nan 0.000 0.430 302 F N 1.330 121.215 119.950 -0.108 0.000 2.069 302 F HA -0.212 4.345 4.527 0.050 0.000 0.298 302 F C 2.150 177.843 175.800 -0.179 0.000 1.113 302 F CA 1.704 59.601 58.000 -0.171 0.000 1.214 302 F CB -0.543 38.275 39.000 -0.303 0.000 0.978 302 F HN -0.129 nan 8.300 nan 0.000 0.474 303 S N 0.112 115.356 115.700 -0.759 0.000 2.359 303 S HA -0.308 4.192 4.470 0.050 0.000 0.224 303 S C 2.015 176.509 174.600 -0.178 0.000 1.035 303 S CA 1.478 59.344 58.200 -0.557 0.000 1.018 303 S CB -0.643 62.521 63.200 -0.060 0.000 0.876 303 S HN 0.639 nan 8.310 nan 0.000 0.448 304 Q N 0.617 120.396 119.800 -0.036 0.000 2.135 304 Q HA -0.212 4.158 4.340 0.050 0.000 0.204 304 Q C 2.004 177.945 176.000 -0.098 0.000 0.981 304 Q CA 1.487 57.254 55.803 -0.059 0.000 0.856 304 Q CB -0.097 28.599 28.738 -0.069 0.000 0.902 304 Q HN 0.389 nan 8.270 nan 0.000 0.425 305 E N 0.462 120.607 120.200 -0.092 0.000 2.110 305 E HA -0.139 4.241 4.350 0.050 0.000 0.193 305 E C 1.693 178.266 176.600 -0.045 0.000 0.988 305 E CA 1.149 57.522 56.400 -0.045 0.000 0.804 305 E CB -0.175 29.535 29.700 0.016 0.000 0.745 305 E HN 0.490 nan 8.360 nan 0.000 0.458 306 I N -0.375 120.129 120.570 -0.111 0.000 2.226 306 I HA -0.196 4.004 4.170 0.050 0.000 0.245 306 I C 2.328 178.448 176.117 0.006 0.000 1.100 306 I CA 1.228 62.509 61.300 -0.032 0.000 1.374 306 I CB -0.600 37.366 38.000 -0.057 0.000 1.057 306 I HN 0.245 nan 8.210 nan 0.000 0.413 307 G N 1.039 109.823 108.800 -0.026 0.000 2.421 307 G HA2 -0.197 3.793 3.960 0.050 0.000 0.216 307 G HA3 -0.197 3.793 3.960 0.050 0.000 0.216 307 G C 1.718 176.576 174.900 -0.070 0.000 1.171 307 G CA 0.516 45.596 45.100 -0.033 0.000 0.775 307 G HN 0.256 nan 8.290 nan 0.000 0.543 308 L N 0.730 121.892 121.223 -0.101 0.000 2.083 308 L HA -0.032 4.339 4.340 0.050 0.000 0.209 308 L C 3.363 180.185 176.870 -0.081 0.000 1.083 308 L CA 0.979 55.748 54.840 -0.118 0.000 0.752 308 L CB -0.312 41.686 42.059 -0.102 0.000 0.899 308 L HN 0.296 nan 8.230 nan 0.000 0.433 309 A N -0.254 122.550 122.820 -0.027 0.000 2.019 309 A HA -0.198 4.152 4.320 0.050 0.000 0.219 309 A C 2.502 180.081 177.584 -0.007 0.000 1.164 309 A CA 1.802 53.841 52.037 0.002 0.000 0.644 309 A CB -0.564 18.495 19.000 0.098 0.000 0.805 309 A HN 0.523 nan 8.150 nan 0.000 0.449 310 S N -0.334 115.367 115.700 0.001 0.000 2.461 310 S HA 0.130 4.630 4.470 0.050 0.000 0.228 310 S C 0.702 175.264 174.600 -0.062 0.000 1.005 310 S CA -0.135 58.073 58.200 0.014 0.000 0.942 310 S CB -0.729 62.498 63.200 0.046 0.000 0.776 310 S HN 0.387 nan 8.310 nan 0.000 0.514 311 L N 2.563 123.685 121.223 -0.169 0.000 2.615 311 L HA 0.307 4.677 4.340 0.050 0.000 0.271 311 L C 1.622 178.213 176.870 -0.466 0.000 1.183 311 L CA 0.547 55.136 54.840 -0.417 0.000 0.933 311 L CB -0.597 41.068 42.059 -0.658 0.000 1.199 311 L HN 0.557 nan 8.230 nan 0.000 0.487 312 G N 2.364 111.017 108.800 -0.245 0.000 2.168 312 G HA2 -0.291 3.699 3.960 0.050 0.000 0.263 312 G HA3 -0.291 3.699 3.960 0.050 0.000 0.263 312 G C 0.475 175.409 174.900 0.057 0.000 0.977 312 G CA 0.125 45.299 45.100 0.123 0.000 0.659 312 G HN 0.946 nan 8.290 nan 0.000 0.533 313 A N 0.421 123.230 122.820 -0.017 0.000 2.407 313 A HA 0.661 5.011 4.320 0.050 0.000 0.248 313 A C -1.335 176.295 177.584 0.078 0.000 1.082 313 A CA -0.622 51.401 52.037 -0.022 0.000 0.785 313 A CB 0.330 19.338 19.000 0.013 0.000 1.020 313 A HN 0.207 nan 8.150 nan 0.000 0.489 314 P HA 0.090 nan 4.420 nan 0.000 0.272 314 P C 0.097 177.516 177.300 0.198 0.000 1.223 314 P CA -0.268 62.928 63.100 0.160 0.000 0.784 314 P CB 0.550 32.369 31.700 0.198 0.000 0.923 315 D N 1.801 122.291 120.400 0.150 0.000 2.133 315 D HA -0.222 4.448 4.640 0.050 0.000 0.192 315 D C 1.665 178.034 176.300 0.114 0.000 1.001 315 D CA 1.473 55.546 54.000 0.122 0.000 0.844 315 D CB -0.214 40.642 40.800 0.093 0.000 0.944 315 D HN 0.585 nan 8.370 nan 0.000 0.447 316 E N 0.113 120.375 120.200 0.102 0.000 2.204 316 E HA -0.206 4.175 4.350 0.050 0.000 0.195 316 E C 1.839 178.401 176.600 -0.063 0.000 0.990 316 E CA 0.866 57.269 56.400 0.005 0.000 0.821 316 E CB -0.774 28.890 29.700 -0.060 0.000 0.750 316 E HN 0.458 nan 8.360 nan 0.000 0.477 317 Y N 0.714 121.065 120.300 0.084 0.000 2.420 317 Y HA 0.037 4.617 4.550 0.050 0.000 0.292 317 Y C 2.413 178.398 175.900 0.142 0.000 1.119 317 Y CA 0.279 58.452 58.100 0.121 0.000 1.229 317 Y CB 0.056 38.565 38.460 0.082 0.000 1.026 317 Y HN -0.036 nan 8.280 nan 0.000 0.554 318 I N 0.211 120.924 120.570 0.239 0.000 2.286 318 I HA -0.251 3.949 4.170 0.050 0.000 0.248 318 I C 2.411 178.623 176.117 0.159 0.000 1.115 318 I CA 1.498 62.907 61.300 0.182 0.000 1.392 318 I CB -0.828 37.253 38.000 0.136 0.000 1.065 318 I HN 0.321 nan 8.210 nan 0.000 0.418 319 E N 1.337 121.611 120.200 0.122 0.000 2.150 319 E HA -0.195 4.185 4.350 0.050 0.000 0.193 319 E C 2.068 178.748 176.600 0.134 0.000 0.985 319 E CA 0.988 57.452 56.400 0.107 0.000 0.814 319 E CB 0.188 29.924 29.700 0.060 0.000 0.752 319 E HN 0.466 nan 8.360 nan 0.000 0.466 320 K N 0.070 120.547 120.400 0.129 0.000 2.057 320 K HA -0.051 4.299 4.320 0.050 0.000 0.206 320 K C 2.369 179.074 176.600 0.174 0.000 1.050 320 K CA 0.846 57.224 56.287 0.152 0.000 0.935 320 K CB -0.074 32.544 32.500 0.197 0.000 0.715 320 K HN 0.118 nan 8.250 nan 0.000 0.439 321 L N 0.483 121.842 121.223 0.228 0.000 2.141 321 L HA -0.144 4.227 4.340 0.050 0.000 0.209 321 L C 2.523 179.542 176.870 0.248 0.000 1.094 321 L CA 0.912 55.882 54.840 0.215 0.000 0.763 321 L CB -0.503 41.697 42.059 0.236 0.000 0.908 321 L HN 0.195 nan 8.230 nan 0.000 0.437 322 A N -0.473 122.488 122.820 0.235 0.000 1.933 322 A HA -0.180 4.170 4.320 0.050 0.000 0.218 322 A C 2.372 180.173 177.584 0.361 0.000 1.175 322 A CA 2.242 54.438 52.037 0.265 0.000 0.628 322 A CB -0.782 18.332 19.000 0.190 0.000 0.814 322 A HN 0.363 nan 8.150 nan 0.000 0.444 323 T N 0.159 114.908 114.554 0.326 0.000 2.777 323 T HA -0.037 4.343 4.350 0.050 0.000 0.266 323 T C 1.798 176.760 174.700 0.437 0.000 1.040 323 T CA 1.371 63.709 62.100 0.398 0.000 1.141 323 T CB -0.352 68.754 68.868 0.396 0.000 0.868 323 T HN 0.411 nan 8.240 nan 0.000 0.444 324 I N 0.084 120.840 120.570 0.311 0.000 2.226 324 I HA -0.196 4.005 4.170 0.050 0.000 0.245 324 I C 2.245 178.591 176.117 0.382 0.000 1.100 324 I CA 1.474 62.932 61.300 0.264 0.000 1.374 324 I CB -0.361 37.687 38.000 0.081 0.000 1.057 324 I HN 0.240 nan 8.210 nan 0.000 0.413 325 Y N 0.800 121.261 120.300 0.269 0.000 2.128 325 Y HA -0.340 4.240 4.550 0.049 0.000 0.284 325 Y C 2.452 178.538 175.900 0.311 0.000 1.154 325 Y CA 1.800 60.077 58.100 0.296 0.000 1.149 325 Y CB -0.493 38.154 38.460 0.313 0.000 0.976 325 Y HN 0.276 nan 8.280 nan 0.000 0.505 326 W N 0.129 121.574 121.300 0.242 0.000 2.338 326 W HA -0.291 4.398 4.660 0.049 0.000 0.304 326 W C 0.996 177.438 176.519 -0.128 0.000 1.212 326 W CA 1.802 59.105 57.345 -0.070 0.000 1.264 326 W CB -0.678 28.410 29.460 -0.619 0.000 1.142 326 W HN 0.169 nan 8.180 nan 0.000 0.512 327 F N 0.780 120.907 119.950 0.295 0.000 2.811 327 F HA -0.040 4.518 4.527 0.052 0.000 0.301 327 F C 2.077 177.989 175.800 0.186 0.000 1.151 327 F CA 1.549 59.706 58.000 0.262 0.000 1.412 327 F CB -0.419 38.777 39.000 0.327 0.000 1.113 327 F HN -0.186 nan 8.300 nan 0.000 0.579 328 T N -5.355 109.354 114.554 0.259 0.000 3.463 328 T HA 0.064 4.445 4.350 0.050 0.000 0.203 328 T C 1.774 176.548 174.700 0.124 0.000 0.955 328 T CA 0.588 62.878 62.100 0.317 0.000 1.230 328 T CB -0.734 68.502 68.868 0.613 0.000 1.392 328 T HN -0.185 nan 8.240 nan 0.000 0.361 329 V N 2.473 122.441 119.914 0.091 0.000 2.380 329 V HA -0.132 4.018 4.120 0.050 0.000 0.251 329 V C 2.789 178.643 176.094 -0.399 0.000 1.063 329 V CA 2.171 64.413 62.300 -0.096 0.000 1.055 329 V CB -0.728 30.752 31.823 -0.572 0.000 0.657 329 V HN 0.516 nan 8.190 nan 0.000 0.455 330 E N -1.523 118.351 120.200 -0.543 0.000 2.201 330 E HA 0.103 4.483 4.350 0.050 0.000 0.193 330 E C 1.097 176.952 176.600 -1.242 0.000 0.957 330 E CA 0.753 56.665 56.400 -0.813 0.000 0.858 330 E CB 0.271 29.470 29.700 -0.834 0.000 0.816 330 E HN 0.659 nan 8.360 nan 0.000 0.475 331 F N 0.138 119.758 119.950 -0.549 0.000 2.815 331 F HA 0.333 4.889 4.527 0.050 0.000 0.335 331 F C 0.867 176.531 175.800 -0.226 0.000 1.179 331 F CA -0.490 57.296 58.000 -0.356 0.000 1.204 331 F CB 1.017 39.840 39.000 -0.295 0.000 1.050 331 F HN -0.181 nan 8.300 nan 0.000 0.510 332 G N 1.037 109.568 108.800 -0.450 0.000 2.503 332 G HA2 0.473 4.463 3.960 0.050 0.000 0.257 332 G HA3 0.473 4.463 3.960 0.050 0.000 0.257 332 G C -0.888 173.583 174.900 -0.716 0.000 1.214 332 G CA -0.096 44.649 45.100 -0.592 0.000 0.839 332 G HN -0.031 nan 8.290 nan 0.000 0.559 333 L N 0.565 121.673 121.223 -0.192 0.000 2.342 333 L HA 0.541 4.911 4.340 0.050 0.000 0.271 333 L C 0.608 177.632 176.870 0.257 0.000 1.008 333 L CA -1.241 53.575 54.840 -0.040 0.000 0.818 333 L CB 1.407 43.418 42.059 -0.080 0.000 1.296 333 L HN 0.806 nan 8.230 nan 0.000 0.427 334 c N 0.746 119.474 118.600 0.213 0.000 2.435 334 c HA 0.715 5.315 4.570 0.050 0.000 0.333 334 c C 0.003 174.077 174.090 -0.026 0.000 1.202 334 c CA -1.376 55.002 56.329 0.081 0.000 1.830 334 c CB 1.217 43.692 42.510 -0.058 0.000 2.326 334 c HN 0.865 nan 8.230 nan 0.000 0.507 335 K N 1.650 122.007 120.400 -0.072 0.000 2.201 335 K HA 0.369 4.719 4.320 0.050 0.000 0.278 335 K C -0.617 175.920 176.600 -0.105 0.000 1.027 335 K CA 0.080 56.322 56.287 -0.074 0.000 0.909 335 K CB 0.691 33.152 32.500 -0.065 0.000 1.062 335 K HN 0.913 nan 8.250 nan 0.000 0.465 336 Q N 3.703 123.448 119.800 -0.091 0.000 2.695 336 Q HA 0.254 4.624 4.340 0.050 0.000 0.246 336 Q C -0.093 175.854 176.000 -0.089 0.000 0.961 336 Q CA 0.119 55.863 55.803 -0.097 0.000 0.708 336 Q CB 1.022 29.713 28.738 -0.078 0.000 1.282 336 Q HN 1.010 nan 8.270 nan 0.000 0.482 337 G N 2.949 111.694 108.800 -0.091 0.000 2.543 337 G HA2 -0.323 3.667 3.960 0.050 0.000 0.286 337 G HA3 -0.323 3.667 3.960 0.050 0.000 0.286 337 G C 0.185 175.043 174.900 -0.069 0.000 1.153 337 G CA 0.370 45.422 45.100 -0.080 0.000 0.968 337 G HN 0.669 nan 8.290 nan 0.000 0.544 338 D N 0.961 121.323 120.400 -0.064 0.000 2.349 338 D HA 0.310 4.980 4.640 0.050 0.000 0.214 338 D C 1.097 177.359 176.300 -0.063 0.000 1.063 338 D CA 0.971 54.937 54.000 -0.058 0.000 0.847 338 D CB 0.711 41.480 40.800 -0.052 0.000 0.933 338 D HN 0.314 nan 8.370 nan 0.000 0.513 339 S N 0.093 115.751 115.700 -0.070 0.000 2.722 339 S HA 0.548 5.048 4.470 0.050 0.000 0.292 339 S C -0.628 173.924 174.600 -0.081 0.000 1.135 339 S CA -0.601 57.552 58.200 -0.079 0.000 1.003 339 S CB 1.036 64.186 63.200 -0.082 0.000 1.067 339 S HN -0.084 nan 8.310 nan 0.000 0.546 340 I N 2.905 123.418 120.570 -0.095 0.000 2.498 340 I HA 0.557 4.757 4.170 0.050 0.000 0.290 340 I C -0.383 175.663 176.117 -0.119 0.000 1.032 340 I CA -0.772 60.471 61.300 -0.095 0.000 1.073 340 I CB 1.711 39.650 38.000 -0.103 0.000 1.251 340 I HN 0.543 nan 8.210 nan 0.000 0.426 341 K N 3.220 123.563 120.400 -0.095 0.000 2.409 341 K HA 0.827 5.177 4.320 0.050 0.000 0.252 341 K C -0.842 175.702 176.600 -0.094 0.000 1.036 341 K CA -0.817 55.407 56.287 -0.106 0.000 0.871 341 K CB 2.527 34.987 32.500 -0.066 0.000 1.374 341 K HN 0.639 nan 8.250 nan 0.000 0.459 342 A N 0.687 123.431 122.820 -0.127 0.000 2.312 342 A HA 0.540 4.890 4.320 0.050 0.000 0.326 342 A C -0.300 177.224 177.584 -0.100 0.000 1.172 342 A CA -0.267 51.661 52.037 -0.181 0.000 0.821 342 A CB 0.068 18.912 19.000 -0.261 0.000 1.166 342 A HN 0.829 nan 8.150 nan 0.000 0.493 343 Y N 0.643 120.855 120.300 -0.146 0.000 2.448 343 Y HA 0.468 5.048 4.550 0.050 0.000 0.257 343 Y C 0.899 176.638 175.900 -0.268 0.000 1.089 343 Y CA -0.403 57.613 58.100 -0.139 0.000 1.245 343 Y CB -0.496 38.032 38.460 0.114 0.000 1.282 343 Y HN 0.632 nan 8.280 nan 0.000 0.529 344 G N 1.419 109.797 108.800 -0.702 0.000 2.313 344 G HA2 0.324 4.314 3.960 0.050 0.000 0.250 344 G HA3 0.324 4.314 3.960 0.050 0.000 0.250 344 G C 0.923 175.428 174.900 -0.658 0.000 1.281 344 G CA 0.165 44.831 45.100 -0.724 0.000 0.917 344 G HN 0.648 nan 8.290 nan 0.000 0.501 345 A N 2.631 125.019 122.820 -0.720 0.000 1.972 345 A HA 0.024 4.374 4.320 0.050 0.000 0.219 345 A C 2.595 179.824 177.584 -0.592 0.000 1.169 345 A CA 2.164 53.723 52.037 -0.797 0.000 0.635 345 A CB -0.582 17.513 19.000 -1.509 0.000 0.810 345 A HN 0.960 nan 8.150 nan 0.000 0.446 346 G N -0.489 107.862 108.800 -0.749 0.000 2.422 346 G HA2 -0.053 3.937 3.960 0.050 0.000 0.218 346 G HA3 -0.053 3.937 3.960 0.050 0.000 0.218 346 G C 1.512 176.086 174.900 -0.542 0.000 1.140 346 G CA 0.926 45.584 45.100 -0.737 0.000 0.775 346 G HN 0.441 nan 8.290 nan 0.000 0.545 347 L N -0.250 120.601 121.223 -0.620 0.000 2.068 347 L HA 0.154 4.525 4.340 0.050 0.000 0.204 347 L C 2.663 179.387 176.870 -0.243 0.000 1.076 347 L CA 0.360 55.011 54.840 -0.316 0.000 0.753 347 L CB -0.343 41.511 42.059 -0.342 0.000 0.910 347 L HN 0.122 nan 8.230 nan 0.000 0.439 348 L N -0.237 120.810 121.223 -0.292 0.000 2.456 348 L HA -0.110 4.260 4.340 0.050 0.000 0.224 348 L C 2.020 178.870 176.870 -0.032 0.000 1.148 348 L CA 0.985 55.706 54.840 -0.198 0.000 0.825 348 L CB -0.355 41.480 42.059 -0.373 0.000 0.937 348 L HN 0.360 nan 8.230 nan 0.000 0.450 349 S N -3.417 112.254 115.700 -0.049 0.000 2.593 349 S HA 0.111 4.611 4.470 0.050 0.000 0.236 349 S C 0.583 175.220 174.600 0.061 0.000 0.991 349 S CA -0.479 57.754 58.200 0.054 0.000 0.963 349 S CB 0.486 63.776 63.200 0.150 0.000 0.865 349 S HN 0.141 nan 8.310 nan 0.000 0.488 350 S N 0.765 116.477 115.700 0.021 0.000 2.669 350 S HA 0.471 4.971 4.470 0.050 0.000 0.315 350 S C 0.189 174.813 174.600 0.041 0.000 1.106 350 S CA -0.819 57.421 58.200 0.066 0.000 1.107 350 S CB 0.066 63.317 63.200 0.084 0.000 0.990 350 S HN 0.333 nan 8.310 nan 0.000 0.471 351 F N 5.069 124.975 119.950 -0.073 0.000 2.120 351 F HA 0.042 4.600 4.527 0.052 0.000 0.300 351 F C 1.976 177.716 175.800 -0.099 0.000 1.095 351 F CA 2.440 60.363 58.000 -0.127 0.000 1.249 351 F CB -0.521 38.412 39.000 -0.111 0.000 0.995 351 F HN 0.685 nan 8.300 nan 0.000 0.480 352 G N -0.938 107.945 108.800 0.138 0.000 2.394 352 G HA2 -0.240 3.750 3.960 0.050 0.000 0.214 352 G HA3 -0.240 3.750 3.960 0.050 0.000 0.214 352 G C 1.529 176.260 174.900 -0.281 0.000 1.176 352 G CA 0.661 45.819 45.100 0.096 0.000 0.786 352 G HN 0.444 nan 8.290 nan 0.000 0.533 353 E N -0.443 119.460 120.200 -0.494 0.000 2.208 353 E HA -0.032 4.348 4.350 0.050 0.000 0.193 353 E C 2.340 178.742 176.600 -0.330 0.000 0.988 353 E CA 0.188 56.101 56.400 -0.812 0.000 0.828 353 E CB -0.084 29.288 29.700 -0.547 0.000 0.763 353 E HN 0.292 nan 8.360 nan 0.000 0.478 354 L N 1.130 122.186 121.223 -0.279 0.000 2.083 354 L HA -0.203 4.167 4.340 0.050 0.000 0.209 354 L C 1.952 178.691 176.870 -0.218 0.000 1.083 354 L CA 1.783 56.467 54.840 -0.259 0.000 0.752 354 L CB -0.239 41.631 42.059 -0.314 0.000 0.899 354 L HN 0.124 nan 8.230 nan 0.000 0.433 355 Q N -2.121 117.487 119.800 -0.321 0.000 2.123 355 Q HA -0.216 4.154 4.340 0.050 0.000 0.199 355 Q C 2.095 178.065 176.000 -0.051 0.000 0.966 355 Q CA 1.683 57.370 55.803 -0.194 0.000 0.845 355 Q CB -0.336 28.205 28.738 -0.327 0.000 0.907 355 Q HN 0.676 nan 8.270 nan 0.000 0.439 356 Y N 0.864 121.034 120.300 -0.216 0.000 2.242 356 Y HA -0.245 4.336 4.550 0.051 0.000 0.291 356 Y C 2.389 178.240 175.900 -0.082 0.000 1.137 356 Y CA 1.353 59.377 58.100 -0.126 0.000 1.181 356 Y CB -0.461 37.860 38.460 -0.232 0.000 0.989 356 Y HN 0.356 nan 8.280 nan 0.000 0.527 357 C N -0.018 119.153 119.300 -0.215 0.000 2.437 357 C HA 0.020 4.511 4.460 0.050 0.000 0.283 357 C C 1.856 176.615 174.990 -0.386 0.000 1.424 357 C CA 0.432 59.202 59.018 -0.414 0.000 1.782 357 C CB -1.688 25.628 27.740 -0.708 0.000 1.833 357 C HN 0.580 nan 8.230 nan 0.000 0.532 358 L N 2.098 123.154 121.223 -0.277 0.000 2.769 358 L HA 0.200 4.570 4.340 0.050 0.000 0.240 358 L C 1.320 178.067 176.870 -0.205 0.000 1.163 358 L CA 0.083 54.776 54.840 -0.244 0.000 0.962 358 L CB -0.323 41.569 42.059 -0.277 0.000 1.258 358 L HN 0.504 nan 8.230 nan 0.000 0.513 359 S N -1.050 114.521 115.700 -0.215 0.000 2.666 359 S HA 0.130 4.630 4.470 0.050 0.000 0.279 359 S C 0.992 175.496 174.600 -0.159 0.000 1.149 359 S CA -0.485 57.621 58.200 -0.157 0.000 1.020 359 S CB 0.909 64.037 63.200 -0.121 0.000 1.127 359 S HN 0.364 nan 8.310 nan 0.000 0.537 360 E N -0.040 120.097 120.200 -0.104 0.000 2.481 360 E HA 0.016 4.397 4.350 0.050 0.000 0.195 360 E C 1.150 177.704 176.600 -0.077 0.000 1.047 360 E CA 0.013 56.365 56.400 -0.079 0.000 0.867 360 E CB -0.038 29.635 29.700 -0.045 0.000 0.858 360 E HN 0.347 nan 8.360 nan 0.000 0.513 361 K N 1.416 121.752 120.400 -0.107 0.000 2.001 361 K HA 0.059 4.409 4.320 0.050 0.000 0.208 361 K C -0.916 175.654 176.600 -0.049 0.000 1.048 361 K CA 0.558 56.817 56.287 -0.047 0.000 0.932 361 K CB -1.626 30.916 32.500 0.069 0.000 0.715 361 K HN 0.377 nan 8.250 nan 0.000 0.437 362 P HA 0.083 nan 4.420 nan 0.000 0.274 362 P C -0.629 176.666 177.300 -0.009 0.000 1.237 362 P CA -0.158 62.927 63.100 -0.025 0.000 0.793 362 P CB 0.828 32.555 31.700 0.046 0.000 0.977 363 K N 1.441 121.833 120.400 -0.013 0.000 2.201 363 K HA 0.378 4.728 4.320 0.050 0.000 0.278 363 K C -0.985 175.586 176.600 -0.049 0.000 1.027 363 K CA -0.652 55.611 56.287 -0.039 0.000 0.909 363 K CB 0.329 32.795 32.500 -0.058 0.000 1.062 363 K HN 0.262 nan 8.250 nan 0.000 0.465 364 L N 5.329 126.523 121.223 -0.047 0.000 2.322 364 L HA 0.512 4.882 4.340 0.050 0.000 0.281 364 L C -0.687 176.122 176.870 -0.101 0.000 1.014 364 L CA -0.369 54.439 54.840 -0.052 0.000 0.815 364 L CB 1.500 43.550 42.059 -0.015 0.000 1.247 364 L HN 0.590 nan 8.230 nan 0.000 0.421 365 L N 4.531 125.648 121.223 -0.177 0.000 2.354 365 L HA 0.668 5.038 4.340 0.050 0.000 0.264 365 L C -2.308 174.574 176.870 0.020 0.000 1.008 365 L CA -1.808 52.960 54.840 -0.121 0.000 0.819 365 L CB 2.718 44.635 42.059 -0.236 0.000 1.339 365 L HN 0.407 nan 8.230 nan 0.000 0.420 366 P HA 0.066 nan 4.420 nan 0.000 0.275 366 P C -0.681 176.774 177.300 0.260 0.000 1.228 366 P CA -0.525 62.654 63.100 0.132 0.000 0.786 366 P CB 1.301 33.047 31.700 0.078 0.000 0.927 367 L N 2.991 124.354 121.223 0.233 0.000 2.534 367 L HA 0.069 4.440 4.340 0.050 0.000 0.271 367 L C 0.155 177.068 176.870 0.071 0.000 1.178 367 L CA 1.153 56.096 54.840 0.171 0.000 0.907 367 L CB -0.679 41.452 42.059 0.119 0.000 1.164 367 L HN 0.353 nan 8.230 nan 0.000 0.482 368 E N 5.463 125.662 120.200 -0.002 0.000 2.343 368 E HA 0.150 4.530 4.350 0.050 0.000 0.260 368 E C 0.486 177.042 176.600 -0.074 0.000 0.908 368 E CA -0.338 56.064 56.400 0.004 0.000 0.814 368 E CB 1.240 30.967 29.700 0.045 0.000 1.302 368 E HN 0.666 nan 8.360 nan 0.000 0.408 369 L N 1.539 122.730 121.223 -0.053 0.000 2.131 369 L HA -0.159 4.211 4.340 0.050 0.000 0.210 369 L C 2.266 179.079 176.870 -0.096 0.000 1.092 369 L CA 1.304 56.055 54.840 -0.147 0.000 0.759 369 L CB -0.202 41.743 42.059 -0.190 0.000 0.903 369 L HN 0.625 nan 8.230 nan 0.000 0.435 370 E N 0.447 120.694 120.200 0.078 0.000 2.160 370 E HA -0.264 4.116 4.350 0.050 0.000 0.195 370 E C 2.216 178.852 176.600 0.060 0.000 0.991 370 E CA 1.242 57.735 56.400 0.155 0.000 0.810 370 E CB 0.190 29.980 29.700 0.149 0.000 0.742 370 E HN 0.336 nan 8.360 nan 0.000 0.466 371 K N -0.590 119.808 120.400 -0.003 0.000 2.099 371 K HA -0.036 4.314 4.320 0.050 0.000 0.203 371 K C 2.050 178.577 176.600 -0.122 0.000 1.047 371 K CA 1.356 57.633 56.287 -0.016 0.000 0.963 371 K CB 0.061 32.577 32.500 0.027 0.000 0.759 371 K HN -0.010 nan 8.250 nan 0.000 0.451 372 T N 1.337 115.683 114.554 -0.347 0.000 2.720 372 T HA -0.151 4.229 4.350 0.050 0.000 0.268 372 T C 1.879 176.456 174.700 -0.205 0.000 1.037 372 T CA 1.404 63.133 62.100 -0.618 0.000 1.144 372 T CB -0.366 67.982 68.868 -0.867 0.000 0.864 372 T HN 0.400 nan 8.240 nan 0.000 0.444 373 A N 1.538 124.274 122.820 -0.140 0.000 2.032 373 A HA -0.053 4.297 4.320 0.050 0.000 0.221 373 A C 2.120 179.746 177.584 0.070 0.000 1.165 373 A CA 1.542 53.557 52.037 -0.037 0.000 0.645 373 A CB -0.816 18.134 19.000 -0.084 0.000 0.807 373 A HN 0.791 nan 8.150 nan 0.000 0.453 374 I N -3.786 116.818 120.570 0.057 0.000 4.025 374 I HA 0.278 4.479 4.170 0.050 0.000 0.336 374 I C 0.459 176.640 176.117 0.107 0.000 1.390 374 I CA -0.454 60.894 61.300 0.079 0.000 1.099 374 I CB -0.084 37.947 38.000 0.053 0.000 1.049 374 I HN 0.119 nan 8.210 nan 0.000 0.394 375 Q N 3.106 122.985 119.800 0.132 0.000 2.337 375 Q HA 0.220 4.590 4.340 0.050 0.000 0.270 375 Q C -0.429 175.772 176.000 0.335 0.000 1.002 375 Q CA 0.396 56.304 55.803 0.175 0.000 0.888 375 Q CB 0.592 29.358 28.738 0.047 0.000 1.222 375 Q HN 0.353 nan 8.270 nan 0.000 0.400 376 N N 2.495 121.332 118.700 0.228 0.000 2.513 376 N HA 0.300 5.070 4.740 0.050 0.000 0.274 376 N C -1.035 174.658 175.510 0.306 0.000 1.189 376 N CA -0.016 53.119 53.050 0.142 0.000 0.975 376 N CB 0.745 39.240 38.487 0.013 0.000 1.157 376 N HN 0.619 nan 8.380 nan 0.000 0.465 377 Y N -2.914 117.424 120.300 0.063 0.000 2.597 377 Y HA 0.535 5.115 4.550 0.050 0.000 0.340 377 Y C -0.364 175.467 175.900 -0.115 0.000 1.097 377 Y CA -1.284 56.827 58.100 0.018 0.000 1.037 377 Y CB 0.473 38.852 38.460 -0.136 0.000 1.305 377 Y HN 0.364 nan 8.280 nan 0.000 0.463 378 T N -0.875 113.738 114.554 0.098 0.000 2.867 378 T HA 0.445 4.825 4.350 0.050 0.000 0.282 378 T C 0.573 175.336 174.700 0.106 0.000 1.000 378 T CA -0.161 61.949 62.100 0.016 0.000 1.042 378 T CB 1.523 70.407 68.868 0.027 0.000 0.973 378 T HN 1.332 nan 8.240 nan 0.000 0.465 379 V N -0.807 119.140 119.914 0.055 0.000 3.621 379 V HA 0.216 4.366 4.120 0.050 0.000 0.285 379 V C 1.577 177.774 176.094 0.171 0.000 1.346 379 V CA 0.753 63.154 62.300 0.168 0.000 1.104 379 V CB -0.830 31.049 31.823 0.093 0.000 0.913 379 V HN 1.071 nan 8.190 nan 0.000 0.432 380 T N -2.590 112.025 114.554 0.101 0.000 3.044 380 T HA 0.401 4.781 4.350 0.050 0.000 0.260 380 T C 0.388 175.129 174.700 0.067 0.000 1.019 380 T CA -0.050 62.107 62.100 0.095 0.000 0.921 380 T CB 0.092 68.991 68.868 0.052 0.000 1.053 380 T HN 0.666 nan 8.240 nan 0.000 0.533 381 E N 0.342 120.577 120.200 0.058 0.000 2.445 381 E HA 0.487 4.867 4.350 0.050 0.000 0.273 381 E C -1.199 175.465 176.600 0.106 0.000 0.961 381 E CA -1.194 55.203 56.400 -0.005 0.000 0.807 381 E CB 1.002 30.662 29.700 -0.066 0.000 1.362 381 E HN 0.024 nan 8.360 nan 0.000 0.453 382 F N 1.575 121.447 119.950 -0.131 0.000 2.563 382 F HA 0.000 4.557 4.527 0.049 0.000 0.363 382 F C 1.248 176.959 175.800 -0.149 0.000 1.123 382 F CA -0.222 57.662 58.000 -0.193 0.000 1.307 382 F CB -0.014 38.620 39.000 -0.610 0.000 1.115 382 F HN 0.076 nan 8.300 nan 0.000 0.592 383 Q N 5.136 124.969 119.800 0.055 0.000 2.311 383 Q HA 0.061 4.431 4.340 0.050 0.000 0.272 383 Q C -1.362 174.578 176.000 -0.101 0.000 1.012 383 Q CA -1.335 54.385 55.803 -0.138 0.000 0.891 383 Q CB 0.474 28.918 28.738 -0.490 0.000 1.201 383 Q HN 0.333 nan 8.270 nan 0.000 0.391 384 P HA -0.020 nan 4.420 nan 0.000 0.229 384 P C 0.188 177.434 177.300 -0.091 0.000 1.160 384 P CA 0.810 63.924 63.100 0.023 0.000 0.777 384 P CB 0.490 32.209 31.700 0.030 0.000 0.814 385 L N -2.572 118.500 121.223 -0.252 0.000 2.466 385 L HA 0.639 5.009 4.340 0.050 0.000 0.258 385 L C -1.910 174.699 176.870 -0.435 0.000 0.973 385 L CA -1.185 53.477 54.840 -0.295 0.000 0.826 385 L CB 1.944 43.880 42.059 -0.204 0.000 1.372 385 L HN -0.311 nan 8.230 nan 0.000 0.409 386 Y N 0.941 121.190 120.300 -0.085 0.000 2.553 386 Y HA 0.593 5.173 4.550 0.050 0.000 0.347 386 Y C -1.170 174.573 175.900 -0.260 0.000 1.019 386 Y CA -0.622 57.475 58.100 -0.006 0.000 1.032 386 Y CB 2.029 40.520 38.460 0.053 0.000 1.284 386 Y HN 0.409 nan 8.280 nan 0.000 0.466 387 Y N 0.593 121.057 120.300 0.272 0.000 2.342 387 Y HA 0.562 5.142 4.550 0.050 0.000 0.334 387 Y C -0.336 175.654 175.900 0.150 0.000 1.067 387 Y CA -1.053 57.131 58.100 0.140 0.000 1.128 387 Y CB 1.380 39.896 38.460 0.092 0.000 1.200 387 Y HN 0.216 nan 8.280 nan 0.000 0.464 388 V N 3.811 123.856 119.914 0.219 0.000 2.370 388 V HA 0.598 4.748 4.120 0.050 0.000 0.279 388 V C 0.123 176.309 176.094 0.155 0.000 1.029 388 V CA -0.968 61.425 62.300 0.155 0.000 0.870 388 V CB 0.838 32.703 31.823 0.069 0.000 0.984 388 V HN 0.890 nan 8.190 nan 0.000 0.451 389 A N 3.857 126.782 122.820 0.175 0.000 2.331 389 A HA 0.501 4.851 4.320 0.050 0.000 0.283 389 A C 1.064 178.628 177.584 -0.034 0.000 1.142 389 A CA -0.405 51.677 52.037 0.076 0.000 0.812 389 A CB 0.432 19.478 19.000 0.076 0.000 1.074 389 A HN 0.827 nan 8.150 nan 0.000 0.497 390 E N 0.795 120.959 120.200 -0.060 0.000 2.106 390 E HA -0.036 4.344 4.350 0.050 0.000 0.192 390 E C 0.613 177.109 176.600 -0.172 0.000 0.984 390 E CA 1.609 57.955 56.400 -0.090 0.000 0.806 390 E CB -0.092 29.570 29.700 -0.063 0.000 0.750 390 E HN 0.863 nan 8.360 nan 0.000 0.458 391 S N -1.944 113.621 115.700 -0.225 0.000 2.627 391 S HA 0.235 4.735 4.470 0.050 0.000 0.268 391 S C 0.122 174.535 174.600 -0.311 0.000 1.130 391 S CA -0.739 57.241 58.200 -0.367 0.000 0.819 391 S CB -0.214 62.849 63.200 -0.229 0.000 1.100 391 S HN -0.111 nan 8.310 nan 0.000 0.465 392 F N 1.588 121.397 119.950 -0.236 0.000 2.259 392 F HA 0.137 4.695 4.527 0.051 0.000 0.298 392 F C 2.167 177.858 175.800 -0.182 0.000 1.088 392 F CA 1.044 58.857 58.000 -0.312 0.000 1.358 392 F CB -1.491 37.417 39.000 -0.154 0.000 1.040 392 F HN 0.661 nan 8.300 nan 0.000 0.505 393 N N -0.015 118.725 118.700 0.066 0.000 2.120 393 N HA -0.211 4.559 4.740 0.050 0.000 0.188 393 N C 1.464 176.990 175.510 0.028 0.000 1.024 393 N CA 1.303 54.388 53.050 0.058 0.000 0.852 393 N CB -0.226 38.281 38.487 0.033 0.000 1.003 393 N HN 0.224 nan 8.380 nan 0.000 0.424 394 D N 0.374 120.762 120.400 -0.020 0.000 2.117 394 D HA -0.022 4.648 4.640 0.050 0.000 0.198 394 D C 1.885 178.176 176.300 -0.015 0.000 0.982 394 D CA 1.066 55.055 54.000 -0.017 0.000 0.828 394 D CB -0.022 40.754 40.800 -0.041 0.000 0.967 394 D HN 0.258 nan 8.370 nan 0.000 0.464 395 A N 0.513 123.275 122.820 -0.097 0.000 1.933 395 A HA -0.193 4.157 4.320 0.050 0.000 0.218 395 A C 2.116 179.746 177.584 0.075 0.000 1.175 395 A CA 1.654 53.597 52.037 -0.155 0.000 0.628 395 A CB -0.661 17.933 19.000 -0.676 0.000 0.814 395 A HN 0.247 nan 8.150 nan 0.000 0.444 396 K N -0.588 119.900 120.400 0.146 0.000 2.057 396 K HA -0.187 4.164 4.320 0.050 0.000 0.207 396 K C 1.863 178.577 176.600 0.189 0.000 1.049 396 K CA 1.505 57.974 56.287 0.304 0.000 0.931 396 K CB -0.117 32.522 32.500 0.232 0.000 0.714 396 K HN 0.340 nan 8.250 nan 0.000 0.440 397 E N 1.069 121.342 120.200 0.121 0.000 2.077 397 E HA -0.162 4.218 4.350 0.050 0.000 0.193 397 E C 1.897 178.565 176.600 0.112 0.000 0.989 397 E CA 1.280 57.738 56.400 0.097 0.000 0.800 397 E CB 0.031 29.770 29.700 0.065 0.000 0.746 397 E HN 0.330 nan 8.360 nan 0.000 0.452 398 K N 0.185 120.655 120.400 0.116 0.000 2.057 398 K HA -0.077 4.273 4.320 0.050 0.000 0.207 398 K C 2.213 178.929 176.600 0.195 0.000 1.049 398 K CA 1.036 57.403 56.287 0.133 0.000 0.931 398 K CB -0.068 32.492 32.500 0.100 0.000 0.714 398 K HN -0.051 nan 8.250 nan 0.000 0.440 399 V N 1.269 121.315 119.914 0.221 0.000 2.358 399 V HA -0.238 3.912 4.120 0.050 0.000 0.246 399 V C 2.376 178.614 176.094 0.240 0.000 1.047 399 V CA 1.671 64.124 62.300 0.255 0.000 1.035 399 V CB -0.470 31.507 31.823 0.256 0.000 0.658 399 V HN 0.306 nan 8.190 nan 0.000 0.452 400 R N 0.423 121.026 120.500 0.171 0.000 2.091 400 R HA -0.187 4.183 4.340 0.050 0.000 0.238 400 R C 2.173 178.536 176.300 0.106 0.000 1.136 400 R CA 2.001 58.171 56.100 0.117 0.000 0.959 400 R CB -0.224 30.130 30.300 0.089 0.000 0.856 400 R HN 0.552 nan 8.270 nan 0.000 0.437 401 N N 0.008 118.783 118.700 0.125 0.000 2.216 401 N HA -0.170 4.601 4.740 0.050 0.000 0.183 401 N C 1.470 177.047 175.510 0.113 0.000 1.017 401 N CA 1.078 54.188 53.050 0.099 0.000 0.861 401 N CB -0.466 38.081 38.487 0.100 0.000 0.986 401 N HN 0.194 nan 8.380 nan 0.000 0.428 402 F N 2.037 122.019 119.950 0.052 0.000 2.134 402 F HA -0.074 4.483 4.527 0.050 0.000 0.299 402 F C 2.204 178.029 175.800 0.042 0.000 1.097 402 F CA 1.259 59.296 58.000 0.062 0.000 1.264 402 F CB -0.344 38.710 39.000 0.090 0.000 1.001 402 F HN 0.032 nan 8.300 nan 0.000 0.479 403 A N 0.442 123.326 122.820 0.107 0.000 1.978 403 A HA -0.111 4.240 4.320 0.050 0.000 0.220 403 A C 2.357 179.847 177.584 -0.155 0.000 1.170 403 A CA 1.651 53.675 52.037 -0.022 0.000 0.636 403 A CB -1.542 17.486 19.000 0.047 0.000 0.810 403 A HN 0.516 nan 8.150 nan 0.000 0.448 404 A N -0.372 122.379 122.820 -0.116 0.000 2.070 404 A HA -0.045 4.305 4.320 0.050 0.000 0.220 404 A C 2.231 179.698 177.584 -0.195 0.000 1.159 404 A CA 2.115 54.075 52.037 -0.129 0.000 0.656 404 A CB -1.078 17.880 19.000 -0.070 0.000 0.800 404 A HN 0.813 nan 8.150 nan 0.000 0.453 405 T N -2.319 112.068 114.554 -0.278 0.000 3.129 405 T HA 0.320 4.700 4.350 0.050 0.000 0.251 405 T C 0.521 174.973 174.700 -0.414 0.000 1.117 405 T CA -0.139 61.780 62.100 -0.302 0.000 1.034 405 T CB -0.549 68.133 68.868 -0.310 0.000 0.968 405 T HN 0.288 nan 8.240 nan 0.000 0.526 406 I N 4.143 124.408 120.570 -0.508 0.000 2.396 406 I HA 0.246 4.446 4.170 0.050 0.000 0.289 406 I C -1.950 173.822 176.117 -0.576 0.000 1.056 406 I CA -2.535 58.316 61.300 -0.748 0.000 1.365 406 I CB 0.837 38.475 38.000 -0.603 0.000 1.407 406 I HN 0.013 nan 8.210 nan 0.000 0.509 407 P HA 0.147 nan 4.420 nan 0.000 0.268 407 P C -0.792 176.292 177.300 -0.360 0.000 1.282 407 P CA 0.101 62.980 63.100 -0.368 0.000 0.880 407 P CB 0.185 31.733 31.700 -0.254 0.000 0.971 408 R N 4.560 124.815 120.500 -0.407 0.000 2.575 408 R HA 0.330 4.700 4.340 0.050 0.000 0.293 408 R C -1.740 174.247 176.300 -0.521 0.000 0.983 408 R CA -1.761 53.986 56.100 -0.588 0.000 0.887 408 R CB 2.230 31.966 30.300 -0.939 0.000 1.184 408 R HN 0.272 nan 8.270 nan 0.000 0.445 409 P HA 0.002 nan 4.420 nan 0.000 0.263 409 P C -0.979 176.337 177.300 0.026 0.000 1.386 409 P CA 0.539 63.581 63.100 -0.095 0.000 0.797 409 P CB -0.084 31.665 31.700 0.082 0.000 1.381 410 F N -3.843 116.098 119.950 -0.014 0.000 3.052 410 F HA 0.687 5.244 4.527 0.050 0.000 0.323 410 F C -1.299 174.483 175.800 -0.031 0.000 1.178 410 F CA -1.548 56.449 58.000 -0.006 0.000 0.892 410 F CB 0.433 39.452 39.000 0.031 0.000 1.416 410 F HN -0.296 nan 8.300 nan 0.000 0.488 411 S N 0.321 116.227 115.700 0.343 0.000 2.568 411 S HA 0.897 5.397 4.470 0.050 0.000 0.293 411 S C -1.362 173.388 174.600 0.250 0.000 1.089 411 S CA -0.176 58.133 58.200 0.182 0.000 0.945 411 S CB 1.613 64.863 63.200 0.083 0.000 1.077 411 S HN 1.629 nan 8.310 nan 0.000 0.485 412 V N 1.777 121.775 119.914 0.139 0.000 2.914 412 V HA 0.845 4.995 4.120 0.050 0.000 0.314 412 V C -1.042 175.073 176.094 0.036 0.000 1.084 412 V CA -0.983 61.370 62.300 0.088 0.000 0.963 412 V CB 1.763 33.610 31.823 0.040 0.000 1.025 412 V HN 0.962 nan 8.190 nan 0.000 0.432 413 R N 1.675 122.193 120.500 0.031 0.000 2.584 413 R HA 0.478 4.849 4.340 0.050 0.000 0.276 413 R C -2.089 174.241 176.300 0.050 0.000 1.046 413 R CA -0.622 55.496 56.100 0.031 0.000 0.906 413 R CB 2.513 32.828 30.300 0.025 0.000 1.215 413 R HN 0.877 nan 8.270 nan 0.000 0.449 414 Y N 1.740 121.969 120.300 -0.119 0.000 2.320 414 Y HA 0.233 4.813 4.550 0.051 0.000 0.334 414 Y C -0.554 175.293 175.900 -0.089 0.000 1.055 414 Y CA -0.932 57.068 58.100 -0.167 0.000 1.143 414 Y CB 1.194 39.503 38.460 -0.252 0.000 1.193 414 Y HN 0.505 nan 8.280 nan 0.000 0.477 415 D N 8.531 128.580 120.400 -0.586 0.000 2.454 415 D HA 0.297 4.967 4.640 0.050 0.000 0.225 415 D C -1.998 173.861 176.300 -0.735 0.000 1.081 415 D CA -2.665 51.082 54.000 -0.421 0.000 0.864 415 D CB 1.565 42.253 40.800 -0.187 0.000 1.040 415 D HN 0.348 nan 8.370 nan 0.000 0.517 416 P HA -0.172 nan 4.420 nan 0.000 0.222 416 P C 0.882 177.961 177.300 -0.368 0.000 1.147 416 P CA 0.851 63.636 63.100 -0.525 0.000 0.790 416 P CB 0.145 31.644 31.700 -0.335 0.000 0.780 417 Y N 1.242 121.426 120.300 -0.193 0.000 2.242 417 Y HA -0.099 4.481 4.550 0.051 0.000 0.291 417 Y C 2.605 178.440 175.900 -0.108 0.000 1.137 417 Y CA 2.142 60.173 58.100 -0.115 0.000 1.181 417 Y CB -1.208 37.197 38.460 -0.092 0.000 0.989 417 Y HN 0.122 nan 8.280 nan 0.000 0.527 418 T N -4.031 110.523 114.554 0.000 0.000 3.010 418 T HA 0.115 4.495 4.350 0.050 0.000 0.257 418 T C 0.481 175.151 174.700 -0.050 0.000 1.020 418 T CA 0.017 62.106 62.100 -0.018 0.000 0.938 418 T CB 0.013 68.871 68.868 -0.016 0.000 1.049 418 T HN 0.306 nan 8.240 nan 0.000 0.522 419 Q N 0.679 120.379 119.800 -0.165 0.000 2.478 419 Q HA -0.152 4.218 4.340 0.050 0.000 0.286 419 Q C -0.530 175.555 176.000 0.142 0.000 1.299 419 Q CA 0.461 56.243 55.803 -0.034 0.000 0.826 419 Q CB -1.246 27.561 28.738 0.114 0.000 1.199 419 Q HN 0.626 nan 8.270 nan 0.000 0.451 420 R N 0.004 120.482 120.500 -0.037 0.000 2.795 420 R HA 0.575 4.945 4.340 0.050 0.000 0.275 420 R C -0.361 175.990 176.300 0.084 0.000 0.981 420 R CA -1.132 55.039 56.100 0.118 0.000 0.917 420 R CB 1.388 31.712 30.300 0.038 0.000 1.202 420 R HN 0.013 nan 8.270 nan 0.000 0.469 421 I N 2.284 122.952 120.570 0.164 0.000 2.365 421 I HA 0.156 4.356 4.170 0.050 0.000 0.291 421 I C 0.241 176.395 176.117 0.061 0.000 1.004 421 I CA -0.189 61.175 61.300 0.106 0.000 1.311 421 I CB 1.351 39.431 38.000 0.133 0.000 1.401 421 I HN 0.383 nan 8.210 nan 0.000 0.491 422 E N 5.797 126.017 120.200 0.034 0.000 2.115 422 E HA 0.297 4.677 4.350 0.050 0.000 0.282 422 E C -0.813 175.805 176.600 0.029 0.000 0.987 422 E CA -0.574 55.837 56.400 0.019 0.000 0.797 422 E CB 2.319 32.023 29.700 0.007 0.000 1.086 422 E HN 0.195 nan 8.360 nan 0.000 0.397 423 V N 5.601 125.520 119.914 0.008 0.000 2.364 423 V HA 0.267 4.418 4.120 0.050 0.000 0.272 423 V C 0.553 176.660 176.094 0.021 0.000 1.036 423 V CA -0.354 61.939 62.300 -0.012 0.000 0.880 423 V CB 0.472 32.212 31.823 -0.137 0.000 0.991 423 V HN 0.471 nan 8.190 nan 0.000 0.460 424 L N 0.000 121.272 121.223 0.081 0.000 2.949 424 L HA 0.000 4.370 4.340 0.050 0.000 0.249 424 L CA 0.000 54.889 54.840 0.082 0.000 0.813 424 L CB 0.000 42.103 42.059 0.074 0.000 0.961 424 L HN 0.000 nan 8.230 nan 0.000 0.502