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 1tdw_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 GLASLGTPDE 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 0.000 174.786 174.700 0.143 0.000 1.109 117 T CA 0.000 62.165 62.100 0.109 0.000 1.349 117 T CB 0.000 68.929 68.868 0.102 0.000 0.612 118 V N 4.114 124.135 119.914 0.179 0.000 2.459 118 V HA 0.587 4.735 4.120 0.048 0.000 0.295 118 V C -1.842 174.403 176.094 0.252 0.000 1.029 118 V CA -1.405 61.046 62.300 0.251 0.000 0.874 118 V CB 1.563 33.606 31.823 0.368 0.000 0.985 118 V HN 0.795 nan 8.190 nan 0.000 0.438 119 P HA 0.014 nan 4.420 nan 0.000 0.271 119 P C -0.424 177.100 177.300 0.372 0.000 1.216 119 P CA -0.365 62.913 63.100 0.297 0.000 0.771 119 P CB 0.563 32.423 31.700 0.266 0.000 0.864 120 W N 5.968 127.371 121.300 0.173 0.000 2.274 120 W HA 0.229 4.918 4.660 0.047 0.000 0.345 120 W C -0.713 175.963 176.519 0.262 0.000 1.265 120 W CA 0.528 57.933 57.345 0.100 0.000 1.293 120 W CB -0.014 29.473 29.460 0.045 0.000 1.175 120 W HN 0.378 nan 8.180 nan 0.000 0.577 121 F N 4.870 124.102 119.950 -1.197 0.000 2.628 121 F HA 0.578 5.133 4.527 0.048 0.000 0.309 121 F C -2.596 172.250 175.800 -1.589 0.000 1.108 121 F CA -3.408 53.922 58.000 -1.117 0.000 0.971 121 F CB 0.484 39.276 39.000 -0.346 0.000 1.279 121 F HN 0.145 nan 8.300 nan 0.000 0.441 122 P HA 0.124 nan 4.420 nan 0.000 0.265 122 P C -0.266 177.029 177.300 -0.009 0.000 1.193 122 P CA -0.138 62.665 63.100 -0.495 0.000 0.765 122 P CB 1.253 32.769 31.700 -0.308 0.000 0.823 123 R N 0.799 121.280 120.500 -0.032 0.000 2.282 123 R HA 0.130 4.499 4.340 0.048 0.000 0.195 123 R C 1.031 177.485 176.300 0.256 0.000 0.909 123 R CA 0.709 56.868 56.100 0.098 0.000 1.039 123 R CB -0.205 30.061 30.300 -0.057 0.000 1.015 123 R HN 0.636 nan 8.270 nan 0.000 0.513 124 T N -3.162 111.503 114.554 0.185 0.000 2.916 124 T HA 0.352 4.731 4.350 0.048 0.000 0.292 124 T C 1.111 175.742 174.700 -0.115 0.000 1.055 124 T CA -0.790 61.417 62.100 0.177 0.000 1.009 124 T CB 1.907 70.797 68.868 0.038 0.000 1.118 124 T HN -0.050 nan 8.240 nan 0.000 0.497 125 I N 0.798 121.290 120.570 -0.130 0.000 2.335 125 I HA -0.171 4.028 4.170 0.048 0.000 0.251 125 I C 2.574 178.233 176.117 -0.764 0.000 1.129 125 I CA 1.747 62.667 61.300 -0.634 0.000 1.402 125 I CB -0.082 37.706 38.000 -0.354 0.000 1.069 125 I HN 0.905 nan 8.210 nan 0.000 0.424 126 Q N 1.087 120.573 119.800 -0.523 0.000 2.170 126 Q HA -0.274 4.095 4.340 0.048 0.000 0.203 126 Q C 1.902 177.748 176.000 -0.256 0.000 0.976 126 Q CA 1.806 57.408 55.803 -0.335 0.000 0.858 126 Q CB -0.175 28.490 28.738 -0.121 0.000 0.907 126 Q HN 0.535 nan 8.270 nan 0.000 0.433 127 E N -0.386 119.663 120.200 -0.251 0.000 2.401 127 E HA -0.126 4.253 4.350 0.048 0.000 0.199 127 E C 1.465 177.881 176.600 -0.307 0.000 1.023 127 E CA 0.511 56.819 56.400 -0.155 0.000 0.859 127 E CB -0.086 29.617 29.700 0.006 0.000 0.780 127 E HN 0.444 nan 8.360 nan 0.000 0.523 128 L N 0.810 121.713 121.223 -0.532 0.000 2.353 128 L HA -0.189 4.180 4.340 0.048 0.000 0.220 128 L C 1.487 178.068 176.870 -0.482 0.000 1.133 128 L CA 0.546 54.928 54.840 -0.765 0.000 0.798 128 L CB -0.285 41.447 42.059 -0.545 0.000 0.922 128 L HN 0.075 nan 8.230 nan 0.000 0.445 129 D N 0.075 120.327 120.400 -0.248 0.000 2.265 129 D HA -0.205 4.464 4.640 0.048 0.000 0.208 129 D C 2.173 178.401 176.300 -0.120 0.000 0.977 129 D CA 0.792 54.718 54.000 -0.124 0.000 0.871 129 D CB -0.135 40.599 40.800 -0.110 0.000 0.925 129 D HN 0.256 nan 8.370 nan 0.000 0.485 130 R N -0.194 120.197 120.500 -0.183 0.000 2.152 130 R HA -0.132 4.237 4.340 0.048 0.000 0.232 130 R C 1.747 178.100 176.300 0.088 0.000 1.117 130 R CA 0.688 56.716 56.100 -0.120 0.000 0.981 130 R CB -0.164 29.989 30.300 -0.244 0.000 0.870 130 R HN 0.061 nan 8.270 nan 0.000 0.451 131 F N 0.815 120.800 119.950 0.058 0.000 2.126 131 F HA -0.094 4.461 4.527 0.047 0.000 0.299 131 F C 2.520 178.345 175.800 0.043 0.000 1.096 131 F CA 0.811 58.842 58.000 0.052 0.000 1.255 131 F CB -1.310 37.708 39.000 0.029 0.000 0.997 131 F HN 0.112 nan 8.300 nan 0.000 0.479 132 A N -0.068 122.898 122.820 0.243 0.000 2.139 132 A HA -0.196 4.153 4.320 0.048 0.000 0.221 132 A C 1.598 179.278 177.584 0.161 0.000 1.159 132 A CA 1.672 53.810 52.037 0.169 0.000 0.662 132 A CB -0.776 18.259 19.000 0.059 0.000 0.796 132 A HN 0.416 nan 8.150 nan 0.000 0.463 133 N N -0.319 118.452 118.700 0.119 0.000 2.279 133 N HA 0.099 4.868 4.740 0.048 0.000 0.226 133 N C -0.197 175.383 175.510 0.116 0.000 1.126 133 N CA 0.171 53.300 53.050 0.131 0.000 0.846 133 N CB 0.645 39.165 38.487 0.055 0.000 1.050 133 N HN 0.695 nan 8.380 nan 0.000 0.502 134 Q N 0.493 120.369 119.800 0.127 0.000 2.074 134 Q HA 0.270 4.639 4.340 0.048 0.000 0.265 134 Q C 0.075 176.120 176.000 0.074 0.000 0.855 134 Q CA -0.118 55.744 55.803 0.099 0.000 1.083 134 Q CB 0.847 29.656 28.738 0.119 0.000 1.260 134 Q HN 0.346 nan 8.270 nan 0.000 0.427 135 I N -2.704 117.914 120.570 0.081 0.000 3.062 135 I HA 0.482 4.681 4.170 0.048 0.000 0.318 135 I C -0.166 175.975 176.117 0.041 0.000 1.026 135 I CA -1.576 59.759 61.300 0.058 0.000 1.096 135 I CB 0.784 38.830 38.000 0.077 0.000 1.348 135 I HN -0.077 nan 8.210 nan 0.000 0.543 136 L N 2.729 123.974 121.223 0.037 0.000 2.385 136 L HA 0.288 4.656 4.340 0.048 0.000 0.281 136 L C 0.918 177.768 176.870 -0.034 0.000 1.106 136 L CA 0.732 55.595 54.840 0.038 0.000 0.856 136 L CB 0.788 42.884 42.059 0.062 0.000 1.186 136 L HN 0.742 nan 8.230 nan 0.000 0.453 137 S N 3.973 119.585 115.700 -0.148 0.000 2.515 137 S HA 0.016 4.515 4.470 0.048 0.000 0.231 137 S C -0.209 173.947 174.600 -0.741 0.000 0.987 137 S CA 0.811 58.734 58.200 -0.461 0.000 0.936 137 S CB -0.385 62.410 63.200 -0.674 0.000 0.766 137 S HN 0.611 nan 8.310 nan 0.000 0.528 138 Y N 1.703 122.010 120.300 0.013 0.000 2.842 138 Y HA 0.553 5.131 4.550 0.048 0.000 0.334 138 Y C 0.935 176.842 175.900 0.013 0.000 1.019 138 Y CA -1.177 56.929 58.100 0.010 0.000 1.258 138 Y CB 0.085 38.553 38.460 0.012 0.000 1.106 138 Y HN 0.064 nan 8.280 nan 0.000 0.545 139 G N 0.493 109.321 108.800 0.047 0.000 2.634 139 G HA2 0.331 4.320 3.960 0.048 0.000 0.255 139 G HA3 0.331 4.320 3.960 0.048 0.000 0.255 139 G C 0.987 175.913 174.900 0.044 0.000 1.205 139 G CA -0.039 45.080 45.100 0.032 0.000 0.884 139 G HN 0.702 nan 8.290 nan 0.000 0.549 140 A N -0.061 122.788 122.820 0.048 0.000 1.978 140 A HA -0.100 4.249 4.320 0.048 0.000 0.220 140 A C 2.183 179.774 177.584 0.012 0.000 1.170 140 A CA 2.062 54.156 52.037 0.095 0.000 0.636 140 A CB -0.407 18.703 19.000 0.183 0.000 0.810 140 A HN 0.783 nan 8.150 nan 0.000 0.448 141 E N 0.868 120.944 120.200 -0.206 0.000 2.267 141 E HA -0.191 4.188 4.350 0.048 0.000 0.197 141 E C 1.579 178.145 176.600 -0.056 0.000 0.998 141 E CA 1.353 57.476 56.400 -0.462 0.000 0.830 141 E CB -0.643 28.853 29.700 -0.341 0.000 0.751 141 E HN 0.670 nan 8.360 nan 0.000 0.491 142 L N 1.067 122.325 121.223 0.057 0.000 2.554 142 L HA 0.072 4.441 4.340 0.048 0.000 0.226 142 L C 0.422 177.385 176.870 0.154 0.000 1.137 142 L CA 0.079 55.036 54.840 0.196 0.000 0.863 142 L CB -0.283 41.874 42.059 0.164 0.000 0.985 142 L HN -0.115 nan 8.230 nan 0.000 0.451 143 D N 0.427 120.843 120.400 0.027 0.000 2.302 143 D HA 0.172 4.841 4.640 0.048 0.000 0.248 143 D C 1.043 176.977 176.300 -0.611 0.000 1.094 143 D CA 0.282 54.177 54.000 -0.175 0.000 0.897 143 D CB 1.911 42.687 40.800 -0.040 0.000 1.200 143 D HN -0.030 nan 8.370 nan 0.000 0.429 144 A N 2.388 124.665 122.820 -0.906 0.000 1.978 144 A HA -0.212 4.136 4.320 0.048 0.000 0.220 144 A C 1.313 178.567 177.584 -0.550 0.000 1.170 144 A CA 1.642 52.906 52.037 -1.288 0.000 0.636 144 A CB -0.248 18.366 19.000 -0.643 0.000 0.810 144 A HN 0.613 nan 8.150 nan 0.000 0.448 145 D N -1.745 118.503 120.400 -0.254 0.000 2.328 145 D HA 0.043 4.712 4.640 0.048 0.000 0.221 145 D C 0.442 176.745 176.300 0.005 0.000 1.072 145 D CA -0.282 53.665 54.000 -0.088 0.000 0.850 145 D CB -1.046 39.716 40.800 -0.062 0.000 0.922 145 D HN 0.603 nan 8.370 nan 0.000 0.516 146 H N 0.625 119.681 119.070 -0.023 0.000 2.764 146 H HA 0.170 4.753 4.556 0.046 0.000 0.341 146 H C -1.506 173.861 175.328 0.064 0.000 1.072 146 H CA -1.130 54.965 56.048 0.078 0.000 1.444 146 H CB 1.352 31.187 29.762 0.122 0.000 1.458 146 H HN -0.256 nan 8.280 nan 0.000 0.572 147 P HA -0.132 nan 4.420 nan 0.000 0.217 147 P C 0.758 177.835 177.300 -0.372 0.000 1.148 147 P CA 1.993 64.985 63.100 -0.179 0.000 0.834 147 P CB 0.284 31.913 31.700 -0.118 0.000 0.783 148 G N -2.835 105.875 108.800 -0.149 0.000 3.393 148 G HA2 -0.048 3.941 3.960 0.048 0.000 0.255 148 G HA3 -0.048 3.941 3.960 0.048 0.000 0.255 148 G C 0.834 175.753 174.900 0.030 0.000 1.097 148 G CA -0.324 44.441 45.100 -0.559 0.000 0.780 148 G HN 0.077 nan 8.290 nan 0.000 0.540 149 F N 2.252 122.220 119.950 0.030 0.000 2.065 149 F HA -0.110 4.450 4.527 0.055 0.000 0.298 149 F C 2.250 178.068 175.800 0.029 0.000 1.112 149 F CA 1.662 59.695 58.000 0.056 0.000 1.212 149 F CB 0.171 39.210 39.000 0.065 0.000 0.975 149 F HN 0.101 nan 8.300 nan 0.000 0.476 150 K N -0.535 119.776 120.400 -0.148 0.000 2.525 150 K HA -0.068 4.280 4.320 0.048 0.000 0.192 150 K C 0.087 176.615 176.600 -0.120 0.000 1.029 150 K CA 0.442 56.592 56.287 -0.229 0.000 1.029 150 K CB -0.286 32.170 32.500 -0.073 0.000 0.814 150 K HN 0.127 nan 8.250 nan 0.000 0.503 151 D N 1.780 122.153 120.400 -0.044 0.000 2.411 151 D HA 0.050 4.719 4.640 0.048 0.000 0.225 151 D C -1.550 174.808 176.300 0.097 0.000 1.156 151 D CA -2.465 51.584 54.000 0.080 0.000 0.874 151 D CB 1.329 42.266 40.800 0.228 0.000 1.034 151 D HN -0.046 nan 8.370 nan 0.000 0.502 152 P HA -0.112 nan 4.420 nan 0.000 0.221 152 P C 1.476 178.811 177.300 0.059 0.000 1.150 152 P CA 0.283 63.396 63.100 0.022 0.000 0.800 152 P CB 0.664 32.359 31.700 -0.009 0.000 0.787 153 V N -0.675 119.299 119.914 0.100 0.000 2.379 153 V HA -0.232 3.917 4.120 0.048 0.000 0.245 153 V C 2.615 178.797 176.094 0.145 0.000 1.044 153 V CA 1.576 63.936 62.300 0.101 0.000 1.036 153 V CB -1.540 30.349 31.823 0.111 0.000 0.664 153 V HN -0.028 nan 8.190 nan 0.000 0.453 154 Y N 1.456 121.825 120.300 0.116 0.000 2.165 154 Y HA -0.273 4.290 4.550 0.022 0.000 0.286 154 Y C 2.684 178.644 175.900 0.100 0.000 1.155 154 Y CA 2.230 60.430 58.100 0.167 0.000 1.164 154 Y CB -0.234 38.411 38.460 0.309 0.000 0.978 154 Y HN 0.116 nan 8.280 nan 0.000 0.513 155 R N 0.683 121.239 120.500 0.093 0.000 2.083 155 R HA -0.153 4.216 4.340 0.048 0.000 0.237 155 R C 2.344 178.593 176.300 -0.084 0.000 1.137 155 R CA 1.859 57.947 56.100 -0.021 0.000 0.951 155 R CB -1.109 29.196 30.300 0.008 0.000 0.851 155 R HN 0.393 nan 8.270 nan 0.000 0.434 156 A N 0.029 122.819 122.820 -0.051 0.000 1.930 156 A HA -0.112 4.236 4.320 0.048 0.000 0.217 156 A C 2.154 179.677 177.584 -0.102 0.000 1.175 156 A CA 1.574 53.571 52.037 -0.066 0.000 0.627 156 A CB -0.500 18.474 19.000 -0.044 0.000 0.815 156 A HN 0.293 nan 8.150 nan 0.000 0.443 157 R N -0.009 120.427 120.500 -0.106 0.000 2.081 157 R HA -0.047 4.322 4.340 0.048 0.000 0.235 157 R C 2.139 178.383 176.300 -0.093 0.000 1.131 157 R CA 1.534 57.557 56.100 -0.127 0.000 0.960 157 R CB -0.460 29.818 30.300 -0.037 0.000 0.856 157 R HN 0.373 nan 8.270 nan 0.000 0.436 158 R N 0.678 121.077 120.500 -0.170 0.000 2.081 158 R HA -0.080 4.289 4.340 0.048 0.000 0.235 158 R C 1.981 178.261 176.300 -0.033 0.000 1.131 158 R CA 1.089 57.115 56.100 -0.123 0.000 0.960 158 R CB -0.519 29.547 30.300 -0.390 0.000 0.856 158 R HN 0.153 nan 8.270 nan 0.000 0.436 159 K N 1.510 121.860 120.400 -0.084 0.000 2.097 159 K HA -0.171 4.178 4.320 0.048 0.000 0.206 159 K C 1.921 178.489 176.600 -0.054 0.000 1.049 159 K CA 1.394 57.641 56.287 -0.066 0.000 0.933 159 K CB -0.092 32.360 32.500 -0.079 0.000 0.717 159 K HN 0.272 nan 8.250 nan 0.000 0.442 160 Q N -0.843 118.891 119.800 -0.109 0.000 2.050 160 Q HA -0.152 4.217 4.340 0.048 0.000 0.202 160 Q C 1.945 177.852 176.000 -0.155 0.000 0.980 160 Q CA 1.691 57.385 55.803 -0.183 0.000 0.840 160 Q CB -0.162 28.381 28.738 -0.324 0.000 0.898 160 Q HN 0.206 nan 8.270 nan 0.000 0.424 161 F N 0.208 120.158 119.950 -0.001 0.000 2.186 161 F HA -0.059 4.498 4.527 0.050 0.000 0.299 161 F C 2.364 178.213 175.800 0.081 0.000 1.090 161 F CA 1.050 59.084 58.000 0.057 0.000 1.307 161 F CB -0.679 38.405 39.000 0.140 0.000 1.019 161 F HN 0.207 nan 8.300 nan 0.000 0.489 162 A N -0.222 122.736 122.820 0.230 0.000 1.930 162 A HA -0.161 4.188 4.320 0.048 0.000 0.217 162 A C 1.973 179.645 177.584 0.147 0.000 1.175 162 A CA 1.885 54.020 52.037 0.163 0.000 0.627 162 A CB -0.712 18.325 19.000 0.061 0.000 0.815 162 A HN 0.241 nan 8.150 nan 0.000 0.443 163 D N 0.017 120.471 120.400 0.089 0.000 2.144 163 D HA -0.098 4.571 4.640 0.048 0.000 0.200 163 D C 1.811 178.210 176.300 0.165 0.000 0.978 163 D CA 0.968 55.029 54.000 0.102 0.000 0.833 163 D CB -0.308 40.508 40.800 0.027 0.000 0.961 163 D HN 0.512 nan 8.370 nan 0.000 0.470 164 I N 1.154 121.808 120.570 0.140 0.000 2.179 164 I HA -0.281 3.918 4.170 0.048 0.000 0.242 164 I C 2.451 178.699 176.117 0.219 0.000 1.088 164 I CA 1.161 62.556 61.300 0.160 0.000 1.357 164 I CB -0.143 37.946 38.000 0.149 0.000 1.051 164 I HN -0.070 nan 8.210 nan 0.000 0.409 165 A N -0.153 122.804 122.820 0.228 0.000 1.902 165 A HA -0.295 4.053 4.320 0.048 0.000 0.217 165 A C 2.286 180.034 177.584 0.274 0.000 1.181 165 A CA 1.601 53.778 52.037 0.233 0.000 0.623 165 A CB -1.100 18.031 19.000 0.217 0.000 0.818 165 A HN 0.508 nan 8.150 nan 0.000 0.443 166 Y N 1.414 121.792 120.300 0.131 0.000 2.165 166 Y HA -0.196 4.384 4.550 0.049 0.000 0.286 166 Y C 1.855 177.813 175.900 0.096 0.000 1.155 166 Y CA 2.179 60.339 58.100 0.101 0.000 1.164 166 Y CB -0.074 38.422 38.460 0.060 0.000 0.978 166 Y HN 0.348 nan 8.280 nan 0.000 0.513 167 N N -1.142 117.655 118.700 0.162 0.000 2.412 167 N HA -0.110 4.659 4.740 0.048 0.000 0.184 167 N C -0.332 175.197 175.510 0.032 0.000 1.101 167 N CA 0.150 53.231 53.050 0.051 0.000 0.881 167 N CB -0.442 38.105 38.487 0.099 0.000 0.969 167 N HN 0.310 nan 8.380 nan 0.000 0.459 168 Y N 1.742 122.044 120.300 0.002 0.000 2.497 168 Y HA 0.150 4.728 4.550 0.048 0.000 0.334 168 Y C 0.257 176.139 175.900 -0.030 0.000 1.199 168 Y CA 0.038 58.137 58.100 -0.002 0.000 1.425 168 Y CB 0.377 38.853 38.460 0.027 0.000 1.291 168 Y HN -0.186 nan 8.280 nan 0.000 0.562 169 R N 3.008 122.907 120.500 -1.002 0.000 2.686 169 R HA 0.229 4.598 4.340 0.048 0.000 0.283 169 R C -1.506 174.340 176.300 -0.757 0.000 0.978 169 R CA -1.016 54.727 56.100 -0.594 0.000 0.897 169 R CB 0.697 30.783 30.300 -0.357 0.000 1.192 169 R HN 0.840 nan 8.270 nan 0.000 0.457 170 H N 1.177 120.041 119.070 -0.343 0.000 3.064 170 H HA 0.203 4.787 4.556 0.048 0.000 0.329 170 H C 1.222 176.443 175.328 -0.179 0.000 1.020 170 H CA 2.425 58.372 56.048 -0.168 0.000 1.402 170 H CB 0.530 30.229 29.762 -0.105 0.000 1.379 170 H HN 0.768 nan 8.280 nan 0.000 0.594 171 G N 3.101 111.349 108.800 -0.920 0.000 2.258 171 G HA2 -0.261 3.727 3.960 0.048 0.000 0.233 171 G HA3 -0.261 3.727 3.960 0.048 0.000 0.233 171 G C 0.144 174.878 174.900 -0.276 0.000 1.006 171 G CA 0.235 44.996 45.100 -0.565 0.000 0.620 171 G HN 0.753 nan 8.290 nan 0.000 0.511 172 Q N 2.017 121.632 119.800 -0.308 0.000 2.354 172 Q HA 0.461 4.830 4.340 0.048 0.000 0.244 172 Q C -2.130 173.905 176.000 0.059 0.000 0.969 172 Q CA -1.397 54.302 55.803 -0.174 0.000 0.885 172 Q CB 1.086 29.632 28.738 -0.321 0.000 1.241 172 Q HN 0.351 nan 8.270 nan 0.000 0.461 173 P HA 0.100 nan 4.420 nan 0.000 0.274 173 P C -0.610 176.830 177.300 0.233 0.000 1.231 173 P CA 0.019 63.191 63.100 0.121 0.000 0.790 173 P CB 0.704 32.443 31.700 0.065 0.000 0.951 174 I N 3.369 124.046 120.570 0.177 0.000 2.471 174 I HA 0.118 4.317 4.170 0.048 0.000 0.286 174 I C -1.856 174.320 176.117 0.099 0.000 1.079 174 I CA -2.090 59.277 61.300 0.111 0.000 1.398 174 I CB 0.015 37.978 38.000 -0.062 0.000 1.403 174 I HN 0.138 nan 8.210 nan 0.000 0.530 175 P HA 0.067 nan 4.420 nan 0.000 0.264 175 P C -0.593 176.739 177.300 0.053 0.000 1.183 175 P CA 0.090 63.236 63.100 0.076 0.000 0.763 175 P CB 0.409 32.155 31.700 0.077 0.000 0.807 176 R N 1.360 121.880 120.500 0.033 0.000 2.531 176 R HA 0.531 4.900 4.340 0.048 0.000 0.273 176 R C -0.599 175.688 176.300 -0.021 0.000 1.070 176 R CA -0.664 55.450 56.100 0.023 0.000 1.112 176 R CB 0.675 30.987 30.300 0.020 0.000 1.049 176 R HN 0.233 nan 8.270 nan 0.000 0.508 177 V N 1.388 121.266 119.914 -0.060 0.000 2.686 177 V HA 0.134 4.283 4.120 0.048 0.000 0.306 177 V C -0.486 175.457 176.094 -0.252 0.000 1.065 177 V CA -0.799 61.378 62.300 -0.204 0.000 0.894 177 V CB 1.875 33.513 31.823 -0.308 0.000 1.004 177 V HN 0.742 nan 8.190 nan 0.000 0.424 178 E N 3.496 123.578 120.200 -0.196 0.000 2.129 178 E HA 0.286 4.665 4.350 0.048 0.000 0.283 178 E C -1.345 175.178 176.600 -0.127 0.000 1.080 178 E CA -0.355 55.988 56.400 -0.095 0.000 0.867 178 E CB 0.445 30.111 29.700 -0.056 0.000 1.056 178 E HN 0.587 nan 8.360 nan 0.000 0.404 179 Y N 3.456 123.774 120.300 0.031 0.000 2.336 179 Y HA 0.119 4.696 4.550 0.045 0.000 0.331 179 Y C 0.965 176.893 175.900 0.046 0.000 1.211 179 Y CA -0.233 57.905 58.100 0.063 0.000 1.346 179 Y CB 0.810 39.292 38.460 0.037 0.000 1.271 179 Y HN 0.430 nan 8.280 nan 0.000 0.538 180 M N 1.890 121.619 119.600 0.215 0.000 2.202 180 M HA 0.054 4.563 4.480 0.048 0.000 0.316 180 M C 1.277 177.657 176.300 0.134 0.000 1.138 180 M CA -0.322 55.059 55.300 0.136 0.000 1.151 180 M CB 0.563 33.233 32.600 0.117 0.000 1.422 180 M HN 0.666 nan 8.290 nan 0.000 0.471 181 E N 1.120 121.375 120.200 0.092 0.000 2.118 181 E HA -0.193 4.186 4.350 0.048 0.000 0.195 181 E C 1.676 178.326 176.600 0.083 0.000 0.992 181 E CA 1.708 58.155 56.400 0.078 0.000 0.804 181 E CB -0.193 29.542 29.700 0.057 0.000 0.741 181 E HN 0.602 nan 8.360 nan 0.000 0.458 182 E N 0.930 121.181 120.200 0.085 0.000 2.085 182 E HA -0.164 4.215 4.350 0.048 0.000 0.194 182 E C 2.018 178.678 176.600 0.099 0.000 0.994 182 E CA 1.201 57.647 56.400 0.075 0.000 0.801 182 E CB -0.156 29.583 29.700 0.065 0.000 0.743 182 E HN 0.380 nan 8.360 nan 0.000 0.453 183 E N 0.370 120.660 120.200 0.149 0.000 2.072 183 E HA -0.145 4.234 4.350 0.048 0.000 0.191 183 E C 1.917 178.601 176.600 0.140 0.000 0.985 183 E CA 0.978 57.490 56.400 0.187 0.000 0.801 183 E CB -0.046 29.843 29.700 0.315 0.000 0.750 183 E HN 0.125 nan 8.360 nan 0.000 0.452 184 K N 0.968 121.438 120.400 0.116 0.000 2.148 184 K HA -0.148 4.201 4.320 0.048 0.000 0.204 184 K C 2.092 178.778 176.600 0.143 0.000 1.050 184 K CA 0.980 57.324 56.287 0.095 0.000 0.942 184 K CB 0.006 32.546 32.500 0.068 0.000 0.724 184 K HN -0.069 nan 8.250 nan 0.000 0.446 185 K N 0.449 120.912 120.400 0.105 0.000 2.026 185 K HA -0.120 4.229 4.320 0.048 0.000 0.208 185 K C 1.859 178.508 176.600 0.080 0.000 1.048 185 K CA 1.753 58.088 56.287 0.079 0.000 0.929 185 K CB -0.017 32.516 32.500 0.054 0.000 0.713 185 K HN 0.014 nan 8.250 nan 0.000 0.439 186 T N 0.854 115.466 114.554 0.097 0.000 2.720 186 T HA -0.198 4.181 4.350 0.048 0.000 0.268 186 T C 1.213 175.982 174.700 0.115 0.000 1.037 186 T CA 1.362 63.517 62.100 0.090 0.000 1.144 186 T CB -0.364 68.569 68.868 0.108 0.000 0.864 186 T HN 0.502 nan 8.240 nan 0.000 0.444 187 W N 2.155 123.438 121.300 -0.030 0.000 2.355 187 W HA -0.111 4.576 4.660 0.045 0.000 0.309 187 W C 2.233 178.747 176.519 -0.009 0.000 1.206 187 W CA 1.243 58.559 57.345 -0.048 0.000 1.284 187 W CB -0.983 28.390 29.460 -0.146 0.000 1.145 187 W HN 0.337 nan 8.180 nan 0.000 0.502 188 G N 0.889 109.709 108.800 0.034 0.000 2.491 188 G HA2 -0.338 3.651 3.960 0.048 0.000 0.218 188 G HA3 -0.338 3.651 3.960 0.048 0.000 0.218 188 G C 1.476 176.320 174.900 -0.094 0.000 1.180 188 G CA 2.270 47.331 45.100 -0.066 0.000 0.774 188 G HN 0.312 nan 8.290 nan 0.000 0.562 189 T N 0.838 115.353 114.554 -0.065 0.000 2.635 189 T HA -0.159 4.220 4.350 0.048 0.000 0.267 189 T C 2.528 177.146 174.700 -0.137 0.000 1.040 189 T CA 1.530 63.578 62.100 -0.085 0.000 1.156 189 T CB -0.449 68.385 68.868 -0.057 0.000 0.863 189 T HN 0.065 nan 8.240 nan 0.000 0.430 190 V N 0.857 120.680 119.914 -0.152 0.000 2.295 190 V HA -0.129 4.020 4.120 0.048 0.000 0.246 190 V C 1.981 177.918 176.094 -0.261 0.000 1.049 190 V CA 1.666 63.854 62.300 -0.186 0.000 1.024 190 V CB -0.791 30.939 31.823 -0.155 0.000 0.648 190 V HN 0.374 nan 8.190 nan 0.000 0.447 191 F N 1.243 120.851 119.950 -0.571 0.000 2.046 191 F HA -0.254 4.303 4.527 0.049 0.000 0.297 191 F C 2.490 178.109 175.800 -0.302 0.000 1.123 191 F CA 2.469 60.142 58.000 -0.546 0.000 1.199 191 F CB -0.303 38.256 39.000 -0.735 0.000 0.972 191 F HN -0.026 nan 8.300 nan 0.000 0.474 192 K N -0.144 120.223 120.400 -0.055 0.000 2.032 192 K HA -0.147 4.202 4.320 0.048 0.000 0.209 192 K C 2.041 178.511 176.600 -0.218 0.000 1.048 192 K CA 2.318 58.547 56.287 -0.096 0.000 0.927 192 K CB -0.924 31.547 32.500 -0.048 0.000 0.712 192 K HN 0.300 nan 8.250 nan 0.000 0.441 193 T N 0.833 115.238 114.554 -0.249 0.000 2.777 193 T HA -0.053 4.326 4.350 0.048 0.000 0.266 193 T C 1.728 176.278 174.700 -0.249 0.000 1.040 193 T CA 1.285 63.190 62.100 -0.325 0.000 1.141 193 T CB -0.138 68.464 68.868 -0.443 0.000 0.868 193 T HN 0.095 nan 8.240 nan 0.000 0.444 194 L N 0.526 121.568 121.223 -0.302 0.000 2.109 194 L HA -0.003 4.366 4.340 0.048 0.000 0.207 194 L C 2.705 179.013 176.870 -0.938 0.000 1.086 194 L CA 1.104 55.677 54.840 -0.444 0.000 0.760 194 L CB -0.401 41.419 42.059 -0.397 0.000 0.910 194 L HN 0.194 nan 8.230 nan 0.000 0.437 195 K N 0.328 120.232 120.400 -0.826 0.000 2.074 195 K HA -0.251 4.098 4.320 0.048 0.000 0.209 195 K C 2.290 178.542 176.600 -0.580 0.000 1.048 195 K CA 1.903 57.709 56.287 -0.801 0.000 0.926 195 K CB -0.083 32.072 32.500 -0.575 0.000 0.713 195 K HN 0.386 nan 8.250 nan 0.000 0.444 196 S N 0.572 116.041 115.700 -0.385 0.000 2.420 196 S HA -0.153 4.346 4.470 0.048 0.000 0.237 196 S C 1.835 176.269 174.600 -0.276 0.000 1.023 196 S CA 1.233 59.293 58.200 -0.234 0.000 0.991 196 S CB -0.444 62.687 63.200 -0.114 0.000 0.792 196 S HN 0.357 nan 8.310 nan 0.000 0.488 197 L N -1.168 119.778 121.223 -0.461 0.000 2.375 197 L HA 0.163 4.532 4.340 0.048 0.000 0.215 197 L C 2.244 178.945 176.870 -0.282 0.000 1.108 197 L CA 0.357 54.911 54.840 -0.477 0.000 0.830 197 L CB -0.594 41.024 42.059 -0.735 0.000 0.959 197 L HN 0.180 nan 8.230 nan 0.000 0.457 198 Y N 1.322 121.436 120.300 -0.309 0.000 2.128 198 Y HA -0.244 4.334 4.550 0.047 0.000 0.284 198 Y C 2.536 178.326 175.900 -0.184 0.000 1.154 198 Y CA 0.773 58.667 58.100 -0.343 0.000 1.149 198 Y CB -0.827 37.345 38.460 -0.480 0.000 0.976 198 Y HN 0.090 nan 8.280 nan 0.000 0.505 199 K N -0.659 119.760 120.400 0.032 0.000 2.113 199 K HA -0.176 4.173 4.320 0.048 0.000 0.208 199 K C 1.951 178.567 176.600 0.026 0.000 1.047 199 K CA 2.163 58.467 56.287 0.028 0.000 0.928 199 K CB -0.420 32.089 32.500 0.015 0.000 0.716 199 K HN 0.515 nan 8.250 nan 0.000 0.446 200 T N -3.118 111.464 114.554 0.047 0.000 3.015 200 T HA 0.065 4.443 4.350 0.048 0.000 0.250 200 T C 1.368 176.019 174.700 -0.082 0.000 1.057 200 T CA 0.313 62.420 62.100 0.012 0.000 1.066 200 T CB -0.014 68.882 68.868 0.048 0.000 0.959 200 T HN 0.160 nan 8.240 nan 0.000 0.488 201 H N 1.474 120.469 119.070 -0.125 0.000 2.681 201 H HA 0.703 5.288 4.556 0.049 0.000 0.268 201 H C 1.201 176.431 175.328 -0.164 0.000 0.967 201 H CA -0.046 55.908 56.048 -0.157 0.000 1.233 201 H CB 0.027 29.665 29.762 -0.206 0.000 1.445 201 H HN 0.550 nan 8.280 nan 0.000 0.494 202 A N 0.479 123.266 122.820 -0.055 0.000 2.322 202 A HA 0.346 4.695 4.320 0.048 0.000 0.269 202 A C 0.262 177.806 177.584 -0.066 0.000 1.094 202 A CA -0.479 51.447 52.037 -0.185 0.000 0.807 202 A CB 0.142 18.847 19.000 -0.491 0.000 1.047 202 A HN 0.430 nan 8.150 nan 0.000 0.487 203 c N 0.523 119.114 118.600 -0.014 0.000 2.700 203 c HA 0.120 4.719 4.570 0.048 0.000 0.397 203 c C 1.803 175.949 174.090 0.093 0.000 1.301 203 c CA 0.374 56.739 56.329 0.058 0.000 2.219 203 c CB -0.684 41.892 42.510 0.111 0.000 2.699 203 c HN 0.970 nan 8.230 nan 0.000 0.669 204 Y N 1.467 121.770 120.300 0.005 0.000 2.102 204 Y HA -0.272 4.307 4.550 0.049 0.000 0.280 204 Y C 2.140 178.093 175.900 0.088 0.000 1.178 204 Y CA 2.524 60.641 58.100 0.027 0.000 1.146 204 Y CB -0.295 38.148 38.460 -0.029 0.000 0.968 204 Y HN 0.798 nan 8.280 nan 0.000 0.504 205 E N -0.854 119.345 120.200 -0.003 0.000 2.130 205 E HA -0.255 4.124 4.350 0.048 0.000 0.196 205 E C 1.892 178.459 176.600 -0.056 0.000 0.998 205 E CA 1.673 58.060 56.400 -0.021 0.000 0.806 205 E CB -0.713 29.102 29.700 0.192 0.000 0.738 205 E HN 0.716 nan 8.360 nan 0.000 0.459 206 Y N 1.560 121.778 120.300 -0.137 0.000 2.089 206 Y HA -0.197 4.382 4.550 0.047 0.000 0.282 206 Y C 1.795 177.597 175.900 -0.164 0.000 1.139 206 Y CA 1.673 59.663 58.100 -0.184 0.000 1.123 206 Y CB -0.184 38.117 38.460 -0.265 0.000 0.980 206 Y HN 0.015 nan 8.280 nan 0.000 0.493 207 N N -0.691 118.057 118.700 0.080 0.000 2.289 207 N HA -0.221 4.548 4.740 0.048 0.000 0.184 207 N C 1.715 177.181 175.510 -0.074 0.000 1.016 207 N CA 1.607 54.675 53.050 0.030 0.000 0.872 207 N CB -0.631 37.865 38.487 0.015 0.000 0.973 207 N HN 0.595 nan 8.380 nan 0.000 0.433 208 H N 0.231 119.105 119.070 -0.326 0.000 2.389 208 H HA 0.037 4.622 4.556 0.048 0.000 0.299 208 H C 1.829 177.074 175.328 -0.139 0.000 1.081 208 H CA 1.152 57.009 56.048 -0.318 0.000 1.345 208 H CB -0.048 29.377 29.762 -0.561 0.000 1.393 208 H HN 0.078 nan 8.280 nan 0.000 0.520 209 I N -0.793 119.637 120.570 -0.233 0.000 3.228 209 I HA 0.010 4.209 4.170 0.048 0.000 0.279 209 I C 1.576 177.559 176.117 -0.223 0.000 1.221 209 I CA 0.275 61.440 61.300 -0.226 0.000 1.458 209 I CB -0.497 37.437 38.000 -0.110 0.000 1.105 209 I HN 0.236 nan 8.210 nan 0.000 0.445 210 F N 2.609 122.341 119.950 -0.363 0.000 2.091 210 F HA -0.161 4.395 4.527 0.047 0.000 0.299 210 F C -0.580 175.110 175.800 -0.183 0.000 1.103 210 F CA 2.094 59.901 58.000 -0.321 0.000 1.228 210 F CB -1.638 37.239 39.000 -0.205 0.000 0.984 210 F HN 0.112 nan 8.300 nan 0.000 0.477 211 P HA -0.200 nan 4.420 nan 0.000 0.216 211 P C 1.987 179.241 177.300 -0.078 0.000 1.153 211 P CA 1.773 64.869 63.100 -0.007 0.000 0.858 211 P CB -0.126 31.588 31.700 0.024 0.000 0.789 212 L N -1.779 119.400 121.223 -0.072 0.000 2.083 212 L HA -0.169 4.200 4.340 0.048 0.000 0.209 212 L C 2.456 179.246 176.870 -0.134 0.000 1.083 212 L CA 1.277 56.170 54.840 0.088 0.000 0.752 212 L CB -0.964 41.196 42.059 0.168 0.000 0.899 212 L HN -0.030 nan 8.230 nan 0.000 0.433 213 L N -0.579 120.291 121.223 -0.588 0.000 2.056 213 L HA -0.195 4.174 4.340 0.048 0.000 0.207 213 L C 2.550 179.024 176.870 -0.662 0.000 1.078 213 L CA 1.269 55.453 54.840 -1.093 0.000 0.749 213 L CB -0.470 40.523 42.059 -1.776 0.000 0.901 213 L HN 0.291 nan 8.230 nan 0.000 0.433 214 E N 0.009 119.935 120.200 -0.457 0.000 2.110 214 E HA -0.263 4.116 4.350 0.048 0.000 0.193 214 E C 2.142 178.674 176.600 -0.114 0.000 0.988 214 E CA 1.170 57.485 56.400 -0.141 0.000 0.804 214 E CB 0.038 29.722 29.700 -0.028 0.000 0.745 214 E HN 0.327 nan 8.360 nan 0.000 0.458 215 K N -0.215 120.090 120.400 -0.159 0.000 2.076 215 K HA -0.089 4.260 4.320 0.048 0.000 0.204 215 K C 1.199 177.527 176.600 -0.453 0.000 1.051 215 K CA 1.029 57.130 56.287 -0.310 0.000 0.949 215 K CB 0.175 32.430 32.500 -0.409 0.000 0.726 215 K HN 0.117 nan 8.250 nan 0.000 0.443 216 Y N -1.965 118.275 120.300 -0.100 0.000 2.444 216 Y HA 0.132 4.710 4.550 0.048 0.000 0.249 216 Y C 1.390 177.238 175.900 -0.086 0.000 1.134 216 Y CA -0.329 57.746 58.100 -0.041 0.000 1.261 216 Y CB 0.563 39.086 38.460 0.105 0.000 1.143 216 Y HN 0.055 nan 8.280 nan 0.000 0.523 217 C N -0.643 118.618 119.300 -0.065 0.000 3.491 217 C HA 0.545 5.033 4.460 0.048 0.000 0.298 217 C C 1.675 176.730 174.990 0.109 0.000 1.424 217 C CA 0.110 59.120 59.018 -0.013 0.000 1.772 217 C CB -0.316 27.328 27.740 -0.160 0.000 2.447 217 C HN 0.749 nan 8.230 nan 0.000 0.670 218 G N 1.271 110.108 108.800 0.062 0.000 2.246 218 G HA2 -0.264 3.725 3.960 0.048 0.000 0.273 218 G HA3 -0.264 3.725 3.960 0.048 0.000 0.273 218 G C -0.233 174.754 174.900 0.145 0.000 1.055 218 G CA -0.353 44.782 45.100 0.059 0.000 0.851 218 G HN 0.404 nan 8.290 nan 0.000 0.500 219 F N 1.322 121.222 119.950 -0.083 0.000 2.494 219 F HA 0.554 5.113 4.527 0.053 0.000 0.351 219 F C 0.813 176.592 175.800 -0.036 0.000 1.205 219 F CA -0.435 57.572 58.000 0.013 0.000 1.125 219 F CB 0.154 39.111 39.000 -0.072 0.000 1.268 219 F HN 0.438 nan 8.300 nan 0.000 0.593 220 H N 0.112 118.987 119.070 -0.324 0.000 3.037 220 H HA 0.272 4.857 4.556 0.047 0.000 0.355 220 H C 0.674 175.588 175.328 -0.690 0.000 1.263 220 H CA -0.725 55.009 56.048 -0.523 0.000 1.129 220 H CB 1.268 30.944 29.762 -0.144 0.000 1.861 220 H HN 0.426 nan 8.280 nan 0.000 0.546 221 E N 1.021 120.456 120.200 -1.274 0.000 2.160 221 E HA -0.168 4.211 4.350 0.048 0.000 0.195 221 E C 0.216 176.744 176.600 -0.119 0.000 0.991 221 E CA 1.534 57.565 56.400 -0.615 0.000 0.810 221 E CB 0.152 29.614 29.700 -0.396 0.000 0.742 221 E HN 0.546 nan 8.360 nan 0.000 0.466 222 D N 0.213 120.624 120.400 0.018 0.000 2.340 222 D HA 0.034 4.703 4.640 0.048 0.000 0.220 222 D C -0.147 176.200 176.300 0.078 0.000 1.039 222 D CA 0.312 54.392 54.000 0.134 0.000 0.866 222 D CB -0.105 40.818 40.800 0.205 0.000 0.913 222 D HN 0.068 nan 8.370 nan 0.000 0.523 223 N N 0.368 119.077 118.700 0.015 0.000 2.397 223 N HA 0.239 5.008 4.740 0.048 0.000 0.291 223 N C -1.526 173.631 175.510 -0.587 0.000 1.065 223 N CA -0.486 52.464 53.050 -0.167 0.000 0.884 223 N CB 1.791 40.228 38.487 -0.083 0.000 1.551 223 N HN -0.219 nan 8.380 nan 0.000 0.487 224 I N 3.902 124.006 120.570 -0.776 0.000 2.312 224 I HA 0.316 4.515 4.170 0.048 0.000 0.291 224 I C -1.875 173.761 176.117 -0.801 0.000 1.031 224 I CA -1.915 58.580 61.300 -1.341 0.000 1.293 224 I CB 1.092 38.230 38.000 -1.436 0.000 1.403 224 I HN 0.406 nan 8.210 nan 0.000 0.484 225 P HA -0.023 nan 4.420 nan 0.000 0.266 225 P C -0.819 176.359 177.300 -0.204 0.000 1.195 225 P CA -0.132 62.753 63.100 -0.358 0.000 0.768 225 P CB 0.364 31.877 31.700 -0.312 0.000 0.838 226 Q N 2.178 121.951 119.800 -0.045 0.000 2.261 226 Q HA 0.168 4.537 4.340 0.048 0.000 0.252 226 Q C 1.425 177.453 176.000 0.045 0.000 0.915 226 Q CA -0.292 55.535 55.803 0.040 0.000 0.915 226 Q CB 0.915 29.687 28.738 0.057 0.000 1.204 226 Q HN 0.480 nan 8.270 nan 0.000 0.421 227 L N 1.238 122.494 121.223 0.056 0.000 2.127 227 L HA -0.265 4.104 4.340 0.048 0.000 0.211 227 L C 2.066 178.974 176.870 0.063 0.000 1.089 227 L CA 1.315 56.189 54.840 0.056 0.000 0.757 227 L CB -0.210 41.867 42.059 0.029 0.000 0.899 227 L HN 0.650 nan 8.230 nan 0.000 0.434 228 E N 0.712 120.946 120.200 0.057 0.000 2.077 228 E HA -0.226 4.153 4.350 0.048 0.000 0.193 228 E C 1.709 178.359 176.600 0.084 0.000 0.989 228 E CA 1.676 58.114 56.400 0.063 0.000 0.800 228 E CB -0.061 29.675 29.700 0.061 0.000 0.746 228 E HN 0.388 nan 8.360 nan 0.000 0.452 229 D N -0.426 120.026 120.400 0.087 0.000 2.117 229 D HA -0.112 4.557 4.640 0.048 0.000 0.198 229 D C 2.064 178.453 176.300 0.148 0.000 0.982 229 D CA 1.249 55.314 54.000 0.108 0.000 0.828 229 D CB -0.233 40.620 40.800 0.089 0.000 0.967 229 D HN 0.149 nan 8.370 nan 0.000 0.464 230 V N 0.820 120.819 119.914 0.142 0.000 2.343 230 V HA -0.210 3.939 4.120 0.048 0.000 0.247 230 V C 2.646 178.870 176.094 0.216 0.000 1.051 230 V CA 1.725 64.132 62.300 0.179 0.000 1.036 230 V CB -0.576 31.364 31.823 0.196 0.000 0.654 230 V HN 0.178 nan 8.190 nan 0.000 0.451 231 S N -0.899 114.899 115.700 0.164 0.000 2.359 231 S HA -0.262 4.237 4.470 0.048 0.000 0.224 231 S C 2.100 176.789 174.600 0.150 0.000 1.035 231 S CA 1.614 59.904 58.200 0.150 0.000 1.018 231 S CB -0.242 63.016 63.200 0.096 0.000 0.876 231 S HN 0.580 nan 8.310 nan 0.000 0.448 232 Q N -0.109 119.774 119.800 0.138 0.000 2.124 232 Q HA -0.082 4.287 4.340 0.048 0.000 0.202 232 Q C 1.864 177.938 176.000 0.125 0.000 0.977 232 Q CA 1.343 57.213 55.803 0.111 0.000 0.850 232 Q CB -0.768 28.031 28.738 0.101 0.000 0.901 232 Q HN 0.731 nan 8.270 nan 0.000 0.429 233 F N 1.023 120.988 119.950 0.026 0.000 2.102 233 F HA -0.166 4.391 4.527 0.049 0.000 0.298 233 F C 1.996 177.798 175.800 0.004 0.000 1.105 233 F CA 1.062 59.058 58.000 -0.007 0.000 1.239 233 F CB -0.236 38.754 39.000 -0.017 0.000 0.991 233 F HN -0.030 nan 8.300 nan 0.000 0.474 234 L N -0.006 121.378 121.223 0.268 0.000 2.046 234 L HA -0.261 4.108 4.340 0.048 0.000 0.208 234 L C 2.556 179.473 176.870 0.079 0.000 1.077 234 L CA 1.599 56.549 54.840 0.184 0.000 0.747 234 L CB -0.913 41.306 42.059 0.268 0.000 0.896 234 L HN 0.241 nan 8.230 nan 0.000 0.432 235 Q N -0.586 119.258 119.800 0.074 0.000 2.096 235 Q HA -0.230 4.138 4.340 0.048 0.000 0.204 235 Q C 2.212 178.196 176.000 -0.028 0.000 0.982 235 Q CA 2.262 58.087 55.803 0.038 0.000 0.850 235 Q CB -0.286 28.475 28.738 0.039 0.000 0.901 235 Q HN 0.643 nan 8.270 nan 0.000 0.422 236 T N -2.801 111.692 114.554 -0.102 0.000 3.035 236 T HA -0.054 4.325 4.350 0.048 0.000 0.268 236 T C 1.935 176.517 174.700 -0.196 0.000 1.109 236 T CA 0.847 62.853 62.100 -0.157 0.000 1.119 236 T CB -0.321 68.415 68.868 -0.220 0.000 0.900 236 T HN 0.259 nan 8.240 nan 0.000 0.503 237 C N 1.856 121.022 119.300 -0.223 0.000 2.544 237 C HA 0.224 4.713 4.460 0.048 0.000 0.280 237 C C 2.729 177.706 174.990 -0.022 0.000 1.295 237 C CA 1.019 59.933 59.018 -0.173 0.000 1.702 237 C CB -0.462 27.162 27.740 -0.194 0.000 2.090 237 C HN 0.836 nan 8.230 nan 0.000 0.493 238 T N -4.307 110.282 114.554 0.059 0.000 3.130 238 T HA 0.405 4.784 4.350 0.048 0.000 0.288 238 T C 1.144 175.912 174.700 0.114 0.000 0.936 238 T CA 1.080 63.259 62.100 0.132 0.000 0.897 238 T CB 0.236 69.272 68.868 0.281 0.000 1.178 238 T HN 0.898 nan 8.240 nan 0.000 0.543 239 G N 1.118 109.960 108.800 0.070 0.000 2.179 239 G HA2 -0.233 3.756 3.960 0.048 0.000 0.260 239 G HA3 -0.233 3.756 3.960 0.048 0.000 0.260 239 G C -0.135 174.766 174.900 0.002 0.000 0.977 239 G CA -0.192 44.922 45.100 0.023 0.000 0.641 239 G HN 0.551 nan 8.290 nan 0.000 0.533 240 F N 1.893 121.854 119.950 0.018 0.000 2.459 240 F HA 0.618 5.174 4.527 0.047 0.000 0.346 240 F C 1.279 177.076 175.800 -0.006 0.000 1.128 240 F CA 0.478 58.467 58.000 -0.019 0.000 1.268 240 F CB 0.714 39.689 39.000 -0.041 0.000 1.161 240 F HN 0.458 nan 8.300 nan 0.000 0.583 241 R N 3.741 124.328 120.500 0.145 0.000 2.799 241 R HA 0.773 5.142 4.340 0.048 0.000 0.270 241 R C -2.177 174.199 176.300 0.125 0.000 1.010 241 R CA -1.008 55.166 56.100 0.123 0.000 0.916 241 R CB 1.389 31.729 30.300 0.067 0.000 1.228 241 R HN 0.608 nan 8.270 nan 0.000 0.469 242 L N 0.927 122.203 121.223 0.089 0.000 2.334 242 L HA 0.663 5.031 4.340 0.048 0.000 0.270 242 L C -0.047 176.761 176.870 -0.104 0.000 1.018 242 L CA -1.148 53.716 54.840 0.042 0.000 0.811 242 L CB 1.703 43.812 42.059 0.084 0.000 1.271 242 L HN 0.664 nan 8.230 nan 0.000 0.443 243 R N 2.832 123.204 120.500 -0.215 0.000 2.538 243 R HA 0.450 4.818 4.340 0.048 0.000 0.292 243 R C -2.845 173.274 176.300 -0.303 0.000 1.008 243 R CA -1.608 54.273 56.100 -0.364 0.000 0.896 243 R CB 2.605 32.723 30.300 -0.304 0.000 1.187 243 R HN 0.273 nan 8.270 nan 0.000 0.440 244 P HA 0.019 nan 4.420 nan 0.000 0.271 244 P C -0.930 176.372 177.300 0.003 0.000 1.216 244 P CA -0.193 62.817 63.100 -0.151 0.000 0.771 244 P CB 1.614 33.225 31.700 -0.147 0.000 0.864 245 V N 2.973 122.932 119.914 0.075 0.000 2.656 245 V HA 0.481 4.630 4.120 0.048 0.000 0.307 245 V C 1.117 177.326 176.094 0.191 0.000 1.051 245 V CA -0.223 62.176 62.300 0.166 0.000 0.893 245 V CB 1.577 33.518 31.823 0.196 0.000 0.999 245 V HN 0.719 nan 8.190 nan 0.000 0.426 246 A N 4.946 127.891 122.820 0.209 0.000 1.824 246 A HA 0.380 4.729 4.320 0.048 0.000 0.215 246 A C 1.295 179.009 177.584 0.216 0.000 1.209 246 A CA 1.721 53.885 52.037 0.211 0.000 0.614 246 A CB -0.991 18.117 19.000 0.179 0.000 0.852 246 A HN 1.386 nan 8.150 nan 0.000 0.447 247 G N -2.122 106.775 108.800 0.162 0.000 3.291 247 G HA2 0.464 4.453 3.960 0.048 0.000 0.173 247 G HA3 0.464 4.453 3.960 0.048 0.000 0.173 247 G C -0.995 173.983 174.900 0.130 0.000 1.099 247 G CA -0.239 44.950 45.100 0.148 0.000 0.794 247 G HN 0.506 nan 8.290 nan 0.000 0.651 248 L N 1.437 122.717 121.223 0.095 0.000 2.369 248 L HA 0.485 4.854 4.340 0.048 0.000 0.279 248 L C -0.095 176.803 176.870 0.046 0.000 1.108 248 L CA -0.099 54.784 54.840 0.073 0.000 0.852 248 L CB 0.123 42.221 42.059 0.066 0.000 1.169 248 L HN 0.233 nan 8.230 nan 0.000 0.452 249 L N 3.757 124.999 121.223 0.032 0.000 2.379 249 L HA 0.452 4.821 4.340 0.048 0.000 0.269 249 L C 0.717 177.571 176.870 -0.026 0.000 1.084 249 L CA -0.676 54.145 54.840 -0.031 0.000 0.802 249 L CB 1.632 43.625 42.059 -0.110 0.000 1.175 249 L HN 0.780 nan 8.230 nan 0.000 0.448 250 S N 0.588 116.254 115.700 -0.057 0.000 2.576 250 S HA 0.037 4.536 4.470 0.048 0.000 0.272 250 S C 1.081 175.666 174.600 -0.025 0.000 1.352 250 S CA -0.499 57.685 58.200 -0.026 0.000 1.021 250 S CB 1.246 64.433 63.200 -0.023 0.000 0.887 250 S HN 0.620 nan 8.310 nan 0.000 0.542 251 S N 0.867 116.574 115.700 0.011 0.000 2.370 251 S HA -0.143 4.355 4.470 0.048 0.000 0.226 251 S C 1.986 176.600 174.600 0.024 0.000 1.033 251 S CA 1.284 59.503 58.200 0.031 0.000 1.011 251 S CB -0.565 62.662 63.200 0.046 0.000 0.852 251 S HN 0.775 nan 8.310 nan 0.000 0.457 252 R N 1.053 121.560 120.500 0.013 0.000 2.096 252 R HA -0.168 4.200 4.340 0.048 0.000 0.240 252 R C 1.362 177.604 176.300 -0.096 0.000 1.139 252 R CA 2.053 58.161 56.100 0.015 0.000 0.952 252 R CB -0.343 29.994 30.300 0.062 0.000 0.854 252 R HN 0.304 nan 8.270 nan 0.000 0.436 253 D N -0.499 119.716 120.400 -0.309 0.000 2.149 253 D HA -0.135 4.533 4.640 0.048 0.000 0.201 253 D C 1.567 177.400 176.300 -0.779 0.000 0.972 253 D CA 0.850 54.268 54.000 -0.971 0.000 0.835 253 D CB -0.329 39.623 40.800 -1.412 0.000 0.966 253 D HN 0.202 nan 8.370 nan 0.000 0.476 254 F N 1.054 120.728 119.950 -0.459 0.000 2.102 254 F HA -0.167 4.388 4.527 0.047 0.000 0.298 254 F C 1.968 177.728 175.800 -0.066 0.000 1.105 254 F CA 0.918 58.750 58.000 -0.281 0.000 1.239 254 F CB -0.065 38.807 39.000 -0.214 0.000 0.991 254 F HN -0.147 nan 8.300 nan 0.000 0.474 255 L N 0.556 121.799 121.223 0.034 0.000 2.093 255 L HA -0.026 4.343 4.340 0.048 0.000 0.208 255 L C 2.790 179.695 176.870 0.059 0.000 1.085 255 L CA 1.824 56.709 54.840 0.074 0.000 0.755 255 L CB -1.851 40.264 42.059 0.094 0.000 0.904 255 L HN 0.283 nan 8.230 nan 0.000 0.435 256 G N -0.917 107.927 108.800 0.072 0.000 2.440 256 G HA2 -0.245 3.744 3.960 0.048 0.000 0.218 256 G HA3 -0.245 3.744 3.960 0.048 0.000 0.218 256 G C 1.653 176.753 174.900 0.334 0.000 1.154 256 G CA 0.765 45.998 45.100 0.222 0.000 0.767 256 G HN 0.511 nan 8.290 nan 0.000 0.552 257 G N 0.901 109.887 108.800 0.311 0.000 2.450 257 G HA2 -0.153 3.836 3.960 0.048 0.000 0.220 257 G HA3 -0.153 3.836 3.960 0.048 0.000 0.220 257 G C 1.776 176.771 174.900 0.157 0.000 1.130 257 G CA 0.771 46.053 45.100 0.302 0.000 0.760 257 G HN 0.452 nan 8.290 nan 0.000 0.557 258 L N 0.656 121.939 121.223 0.099 0.000 2.131 258 L HA -0.076 4.293 4.340 0.048 0.000 0.210 258 L C 3.355 180.192 176.870 -0.055 0.000 1.092 258 L CA 0.848 55.752 54.840 0.108 0.000 0.759 258 L CB -0.482 41.711 42.059 0.224 0.000 0.903 258 L HN 0.286 nan 8.230 nan 0.000 0.435 259 A N 0.097 122.875 122.820 -0.070 0.000 1.986 259 A HA -0.192 4.157 4.320 0.048 0.000 0.220 259 A C 1.708 178.815 177.584 -0.796 0.000 1.171 259 A CA 1.643 53.479 52.037 -0.334 0.000 0.640 259 A CB -0.680 18.123 19.000 -0.329 0.000 0.811 259 A HN 0.420 nan 8.150 nan 0.000 0.451 260 F N -1.414 118.172 119.950 -0.607 0.000 2.693 260 F HA 0.318 4.875 4.527 0.049 0.000 0.303 260 F C 0.940 176.292 175.800 -0.746 0.000 1.097 260 F CA -0.092 57.354 58.000 -0.923 0.000 1.330 260 F CB -0.030 38.664 39.000 -0.510 0.000 1.067 260 F HN 0.091 nan 8.300 nan 0.000 0.565 261 R N 0.255 120.363 120.500 -0.652 0.000 3.422 261 R HA -0.135 4.234 4.340 0.048 0.000 0.267 261 R C -1.168 174.532 176.300 -1.001 0.000 1.074 261 R CA 0.140 55.433 56.100 -1.344 0.000 0.718 261 R CB -2.142 27.414 30.300 -1.240 0.000 1.157 261 R HN 0.059 nan 8.270 nan 0.000 0.440 262 V N 1.456 121.138 119.914 -0.387 0.000 2.417 262 V HA 0.425 4.574 4.120 0.048 0.000 0.291 262 V C -0.227 175.873 176.094 0.011 0.000 1.024 262 V CA -0.609 61.602 62.300 -0.148 0.000 0.861 262 V CB 1.534 33.259 31.823 -0.162 0.000 0.985 262 V HN 0.184 nan 8.190 nan 0.000 0.436 263 F N 4.747 124.625 119.950 -0.120 0.000 2.375 263 F HA 0.497 5.053 4.527 0.048 0.000 0.361 263 F C 0.455 176.179 175.800 -0.128 0.000 1.117 263 F CA -0.619 57.295 58.000 -0.145 0.000 1.037 263 F CB 0.546 39.378 39.000 -0.280 0.000 1.192 263 F HN 0.543 nan 8.300 nan 0.000 0.452 264 H N 5.555 124.269 119.070 -0.593 0.000 2.899 264 H HA 0.165 4.749 4.556 0.047 0.000 0.303 264 H C -0.374 174.577 175.328 -0.628 0.000 1.042 264 H CA 0.195 56.006 56.048 -0.395 0.000 1.479 264 H CB 1.056 30.696 29.762 -0.203 0.000 1.493 264 H HN 0.636 nan 8.280 nan 0.000 0.534 265 C N 4.727 123.853 119.300 -0.291 0.000 2.408 265 C HA 0.296 4.785 4.460 0.048 0.000 0.321 265 C C 0.783 175.727 174.990 -0.078 0.000 1.245 265 C CA -0.532 58.364 59.018 -0.203 0.000 1.523 265 C CB 0.350 28.082 27.740 -0.013 0.000 2.178 265 C HN 0.964 nan 8.230 nan 0.000 0.488 266 T N 2.354 116.858 114.554 -0.083 0.000 2.899 266 T HA 0.234 4.613 4.350 0.048 0.000 0.295 266 T C 0.366 174.899 174.700 -0.278 0.000 1.033 266 T CA 0.004 61.967 62.100 -0.229 0.000 1.084 266 T CB 1.327 69.875 68.868 -0.534 0.000 0.979 266 T HN 0.892 nan 8.240 nan 0.000 0.532 267 Q N 0.299 119.883 119.800 -0.360 0.000 2.280 267 Q HA 0.163 4.532 4.340 0.048 0.000 0.244 267 Q C -0.357 175.155 176.000 -0.813 0.000 0.847 267 Q CA -0.524 55.068 55.803 -0.352 0.000 0.945 267 Q CB 0.349 29.030 28.738 -0.095 0.000 1.115 267 Q HN 0.864 nan 8.270 nan 0.000 0.513 268 Y N -0.431 119.363 120.300 -0.844 0.000 2.299 268 Y HA 0.469 5.046 4.550 0.044 0.000 0.335 268 Y C -0.324 175.425 175.900 -0.251 0.000 1.287 268 Y CA -1.332 56.184 58.100 -0.973 0.000 1.424 268 Y CB 0.361 38.567 38.460 -0.424 0.000 1.326 268 Y HN 0.006 nan 8.280 nan 0.000 0.567 269 I N 2.644 123.343 120.570 0.215 0.000 2.648 269 I HA 0.415 4.613 4.170 0.048 0.000 0.304 269 I C 0.024 176.457 176.117 0.527 0.000 1.009 269 I CA -1.510 59.965 61.300 0.293 0.000 1.114 269 I CB 1.363 39.500 38.000 0.229 0.000 1.293 269 I HN 0.950 nan 8.210 nan 0.000 0.449 270 R N 4.825 125.573 120.500 0.413 0.000 2.861 270 R HA 0.044 4.413 4.340 0.048 0.000 0.268 270 R C -0.106 176.399 176.300 0.343 0.000 1.027 270 R CA -0.313 56.028 56.100 0.402 0.000 1.163 270 R CB 0.034 30.467 30.300 0.220 0.000 1.060 270 R HN 0.649 nan 8.270 nan 0.000 0.483 271 H N 0.051 119.137 119.070 0.028 0.000 2.848 271 H HA -0.001 4.579 4.556 0.040 0.000 0.341 271 H C 1.088 176.394 175.328 -0.036 0.000 1.060 271 H CA 0.898 56.781 56.048 -0.275 0.000 1.444 271 H CB 1.288 30.725 29.762 -0.541 0.000 1.446 271 H HN 0.858 nan 8.280 nan 0.000 0.583 272 G N 2.473 111.000 108.800 -0.456 0.000 2.498 272 G HA2 -0.269 3.720 3.960 0.048 0.000 0.219 272 G HA3 -0.269 3.720 3.960 0.048 0.000 0.219 272 G C 1.648 176.500 174.900 -0.079 0.000 1.119 272 G CA 0.733 45.715 45.100 -0.198 0.000 0.766 272 G HN 0.652 nan 8.290 nan 0.000 0.552 273 S N -0.384 115.327 115.700 0.018 0.000 2.423 273 S HA 0.064 4.563 4.470 0.048 0.000 0.231 273 S C 1.099 175.765 174.600 0.109 0.000 1.014 273 S CA 0.740 59.025 58.200 0.141 0.000 0.965 273 S CB 0.082 63.452 63.200 0.284 0.000 0.785 273 S HN 0.306 nan 8.310 nan 0.000 0.495 274 K N 1.726 122.205 120.400 0.131 0.000 2.827 274 K HA 0.311 4.660 4.320 0.048 0.000 0.186 274 K C -2.418 174.258 176.600 0.126 0.000 1.093 274 K CA -1.745 54.617 56.287 0.125 0.000 0.993 274 K CB 1.920 34.525 32.500 0.175 0.000 1.199 274 K HN 0.100 nan 8.250 nan 0.000 0.598 275 P HA -0.160 nan 4.420 nan 0.000 0.219 275 P C 0.637 177.972 177.300 0.058 0.000 1.146 275 P CA 1.125 64.260 63.100 0.058 0.000 0.808 275 P CB 0.214 31.927 31.700 0.021 0.000 0.779 276 M N -2.023 117.620 119.600 0.071 0.000 2.493 276 M HA 0.190 4.699 4.480 0.048 0.000 0.244 276 M C 0.007 176.414 176.300 0.178 0.000 1.182 276 M CA -0.356 54.990 55.300 0.078 0.000 0.981 276 M CB -0.832 31.787 32.600 0.032 0.000 1.551 276 M HN -0.063 nan 8.290 nan 0.000 0.476 277 Y N -0.629 119.694 120.300 0.038 0.000 2.470 277 Y HA 0.545 5.122 4.550 0.046 0.000 0.341 277 Y C -1.128 174.802 175.900 0.050 0.000 1.021 277 Y CA -0.843 57.284 58.100 0.044 0.000 1.025 277 Y CB 1.802 40.273 38.460 0.018 0.000 1.266 277 Y HN -0.049 nan 8.280 nan 0.000 0.448 278 T N 7.704 121.722 114.554 -0.892 0.000 3.172 278 T HA 0.366 4.745 4.350 0.048 0.000 0.320 278 T C -2.727 171.487 174.700 -0.811 0.000 1.085 278 T CA -1.476 60.200 62.100 -0.707 0.000 1.052 278 T CB 1.579 70.343 68.868 -0.174 0.000 1.107 278 T HN 0.558 nan 8.240 nan 0.000 0.458 279 P HA 0.219 nan 4.420 nan 0.000 0.255 279 P C -0.207 177.087 177.300 -0.010 0.000 1.357 279 P CA 0.151 63.126 63.100 -0.209 0.000 0.839 279 P CB -0.062 31.631 31.700 -0.010 0.000 1.356 280 E N -0.807 119.391 120.200 -0.002 0.000 2.422 280 E HA 0.439 4.818 4.350 0.048 0.000 0.280 280 E C -3.303 173.341 176.600 0.074 0.000 1.091 280 E CA -2.251 54.209 56.400 0.100 0.000 0.849 280 E CB 0.557 30.389 29.700 0.220 0.000 1.353 280 E HN -0.229 nan 8.360 nan 0.000 0.449 281 P HA 0.199 nan 4.420 nan 0.000 0.274 281 P C -1.111 176.278 177.300 0.148 0.000 1.237 281 P CA 0.223 63.360 63.100 0.061 0.000 0.793 281 P CB 0.816 32.625 31.700 0.182 0.000 0.977 282 D N 0.239 120.704 120.400 0.109 0.000 2.677 282 D HA 0.090 4.759 4.640 0.048 0.000 0.298 282 D C 0.887 177.169 176.300 -0.031 0.000 1.250 282 D CA -0.756 53.180 54.000 -0.107 0.000 0.888 282 D CB 0.562 41.458 40.800 0.160 0.000 1.397 282 D HN 0.226 nan 8.370 nan 0.000 0.461 283 I N 0.394 120.890 120.570 -0.123 0.000 2.264 283 I HA -0.264 3.934 4.170 0.048 0.000 0.248 283 I C 1.959 178.189 176.117 0.188 0.000 1.111 283 I CA 1.429 62.718 61.300 -0.017 0.000 1.382 283 I CB 0.043 37.964 38.000 -0.133 0.000 1.060 283 I HN 0.451 nan 8.210 nan 0.000 0.418 284 C N -0.084 119.381 119.300 0.275 0.000 2.432 284 C HA -0.218 4.271 4.460 0.048 0.000 0.277 284 C C 2.695 177.847 174.990 0.269 0.000 1.249 284 C CA 1.386 60.612 59.018 0.348 0.000 1.725 284 C CB -1.699 26.163 27.740 0.204 0.000 2.028 284 C HN 0.661 nan 8.230 nan 0.000 0.477 285 H N 1.535 120.698 119.070 0.154 0.000 2.321 285 H HA -0.112 4.472 4.556 0.047 0.000 0.300 285 H C 2.175 177.649 175.328 0.243 0.000 1.087 285 H CA 2.083 58.219 56.048 0.146 0.000 1.319 285 H CB -0.153 29.692 29.762 0.137 0.000 1.379 285 H HN 0.412 nan 8.280 nan 0.000 0.501 286 E N 0.633 120.988 120.200 0.258 0.000 2.031 286 E HA -0.148 4.231 4.350 0.048 0.000 0.193 286 E C 2.612 179.386 176.600 0.289 0.000 0.994 286 E CA 1.298 57.913 56.400 0.359 0.000 0.800 286 E CB -0.406 29.528 29.700 0.390 0.000 0.752 286 E HN 0.547 nan 8.360 nan 0.000 0.447 287 L N 0.196 121.582 121.223 0.271 0.000 2.109 287 L HA -0.067 4.302 4.340 0.048 0.000 0.207 287 L C 2.572 179.682 176.870 0.400 0.000 1.086 287 L CA 0.754 55.788 54.840 0.323 0.000 0.760 287 L CB -0.348 41.812 42.059 0.169 0.000 0.910 287 L HN 0.057 nan 8.230 nan 0.000 0.437 288 L N -1.052 120.359 121.223 0.313 0.000 2.307 288 L HA 0.097 4.465 4.340 0.048 0.000 0.211 288 L C 2.403 179.391 176.870 0.197 0.000 1.099 288 L CA 0.710 55.762 54.840 0.354 0.000 0.816 288 L CB -0.557 41.668 42.059 0.276 0.000 0.952 288 L HN 0.226 nan 8.230 nan 0.000 0.455 289 G N -1.422 107.362 108.800 -0.027 0.000 2.524 289 G HA2 -0.088 3.901 3.960 0.048 0.000 0.210 289 G HA3 -0.088 3.901 3.960 0.048 0.000 0.210 289 G C 1.392 176.034 174.900 -0.430 0.000 1.187 289 G CA -0.022 44.896 45.100 -0.305 0.000 0.825 289 G HN 0.198 nan 8.290 nan 0.000 0.558 290 H N 0.100 118.981 119.070 -0.315 0.000 2.329 290 H HA 0.054 4.638 4.556 0.047 0.000 0.306 290 H C 2.948 178.033 175.328 -0.405 0.000 1.062 290 H CA 1.164 56.943 56.048 -0.450 0.000 1.364 290 H CB -0.442 29.069 29.762 -0.419 0.000 1.409 290 H HN 0.075 nan 8.280 nan 0.000 0.519 291 V N 1.812 121.754 119.914 0.047 0.000 2.277 291 V HA -0.231 3.917 4.120 0.048 0.000 0.253 291 V C -0.550 175.499 176.094 -0.075 0.000 1.067 291 V CA 2.327 64.685 62.300 0.096 0.000 1.047 291 V CB -1.480 30.482 31.823 0.232 0.000 0.649 291 V HN 0.358 nan 8.190 nan 0.000 0.447 292 P HA -0.105 nan 4.420 nan 0.000 0.218 292 P C 1.823 178.903 177.300 -0.367 0.000 1.149 292 P CA 1.100 63.972 63.100 -0.379 0.000 0.817 292 P CB -0.019 31.182 31.700 -0.831 0.000 0.785 293 L N -2.378 118.519 121.223 -0.544 0.000 2.179 293 L HA -0.013 4.356 4.340 0.048 0.000 0.208 293 L C 1.942 178.442 176.870 -0.617 0.000 1.096 293 L CA 1.589 55.909 54.840 -0.868 0.000 0.779 293 L CB -1.568 39.455 42.059 -1.727 0.000 0.922 293 L HN -0.023 nan 8.230 nan 0.000 0.443 294 F N 0.366 120.085 119.950 -0.384 0.000 2.641 294 F HA -0.103 4.452 4.527 0.047 0.000 0.298 294 F C 2.610 178.352 175.800 -0.096 0.000 1.146 294 F CA 0.883 58.694 58.000 -0.314 0.000 1.464 294 F CB -0.803 37.817 39.000 -0.633 0.000 1.101 294 F HN 0.182 nan 8.300 nan 0.000 0.585 295 S N -1.841 113.914 115.700 0.092 0.000 2.593 295 S HA -0.012 4.487 4.470 0.048 0.000 0.217 295 S C 0.339 175.003 174.600 0.107 0.000 0.966 295 S CA -0.280 57.992 58.200 0.119 0.000 0.914 295 S CB -0.477 62.812 63.200 0.148 0.000 0.776 295 S HN 0.284 nan 8.310 nan 0.000 0.523 296 D N 0.824 121.290 120.400 0.109 0.000 2.198 296 D HA 0.428 5.097 4.640 0.048 0.000 0.245 296 D C 1.116 177.543 176.300 0.211 0.000 1.079 296 D CA -0.742 53.349 54.000 0.153 0.000 0.854 296 D CB 1.461 42.363 40.800 0.170 0.000 1.148 296 D HN 0.015 nan 8.370 nan 0.000 0.456 297 R N 2.398 123.004 120.500 0.177 0.000 2.132 297 R HA -0.194 4.175 4.340 0.048 0.000 0.233 297 R C 1.578 178.001 176.300 0.204 0.000 1.125 297 R CA 2.398 58.601 56.100 0.171 0.000 0.914 297 R CB -1.015 29.357 30.300 0.120 0.000 0.845 297 R HN 0.451 nan 8.270 nan 0.000 0.431 298 S N -0.220 115.613 115.700 0.222 0.000 2.370 298 S HA -0.141 4.358 4.470 0.048 0.000 0.226 298 S C 1.634 176.397 174.600 0.272 0.000 1.033 298 S CA 1.395 59.746 58.200 0.252 0.000 1.011 298 S CB -0.565 62.812 63.200 0.295 0.000 0.852 298 S HN 0.427 nan 8.310 nan 0.000 0.457 299 F N 2.395 122.397 119.950 0.085 0.000 2.102 299 F HA -0.098 4.458 4.527 0.048 0.000 0.298 299 F C 2.345 178.177 175.800 0.054 0.000 1.105 299 F CA 0.988 58.868 58.000 -0.199 0.000 1.239 299 F CB -0.758 37.893 39.000 -0.582 0.000 0.991 299 F HN 0.173 nan 8.300 nan 0.000 0.474 300 A N 0.051 123.036 122.820 0.275 0.000 1.883 300 A HA -0.284 4.065 4.320 0.048 0.000 0.217 300 A C 2.131 179.887 177.584 0.288 0.000 1.186 300 A CA 2.092 54.386 52.037 0.430 0.000 0.624 300 A CB -0.983 18.335 19.000 0.529 0.000 0.822 300 A HN 0.608 nan 8.150 nan 0.000 0.444 301 Q N -1.843 118.071 119.800 0.190 0.000 2.050 301 Q HA -0.174 4.195 4.340 0.048 0.000 0.202 301 Q C 1.981 178.033 176.000 0.086 0.000 0.980 301 Q CA 1.639 57.521 55.803 0.132 0.000 0.840 301 Q CB -0.383 28.434 28.738 0.132 0.000 0.898 301 Q HN 0.761 nan 8.270 nan 0.000 0.424 302 F N 1.330 121.234 119.950 -0.077 0.000 2.095 302 F HA -0.234 4.322 4.527 0.048 0.000 0.298 302 F C 2.269 177.971 175.800 -0.162 0.000 1.104 302 F CA 1.682 59.596 58.000 -0.143 0.000 1.232 302 F CB -0.568 38.275 39.000 -0.262 0.000 0.987 302 F HN -0.119 nan 8.300 nan 0.000 0.475 303 S N -0.045 115.243 115.700 -0.687 0.000 2.359 303 S HA -0.307 4.192 4.470 0.048 0.000 0.224 303 S C 2.048 176.570 174.600 -0.130 0.000 1.035 303 S CA 1.555 59.454 58.200 -0.501 0.000 1.018 303 S CB -0.565 62.620 63.200 -0.026 0.000 0.876 303 S HN 0.645 nan 8.310 nan 0.000 0.448 304 Q N 0.425 120.229 119.800 0.006 0.000 2.124 304 Q HA -0.198 4.171 4.340 0.048 0.000 0.202 304 Q C 2.031 177.993 176.000 -0.064 0.000 0.977 304 Q CA 1.542 57.337 55.803 -0.013 0.000 0.850 304 Q CB -0.124 28.596 28.738 -0.029 0.000 0.901 304 Q HN 0.375 nan 8.270 nan 0.000 0.429 305 E N 0.528 120.682 120.200 -0.077 0.000 2.118 305 E HA -0.173 4.206 4.350 0.048 0.000 0.195 305 E C 1.693 178.265 176.600 -0.046 0.000 0.992 305 E CA 1.386 57.761 56.400 -0.041 0.000 0.804 305 E CB -0.221 29.485 29.700 0.010 0.000 0.741 305 E HN 0.498 nan 8.360 nan 0.000 0.458 306 I N -0.386 120.113 120.570 -0.119 0.000 2.179 306 I HA -0.191 4.008 4.170 0.048 0.000 0.242 306 I C 2.377 178.510 176.117 0.027 0.000 1.088 306 I CA 1.210 62.490 61.300 -0.033 0.000 1.357 306 I CB -0.678 37.292 38.000 -0.050 0.000 1.051 306 I HN 0.247 nan 8.210 nan 0.000 0.409 307 G N 1.179 109.990 108.800 0.019 0.000 2.446 307 G HA2 -0.219 3.770 3.960 0.048 0.000 0.217 307 G HA3 -0.219 3.770 3.960 0.048 0.000 0.217 307 G C 1.723 176.607 174.900 -0.027 0.000 1.168 307 G CA 0.635 45.750 45.100 0.025 0.000 0.771 307 G HN 0.264 nan 8.290 nan 0.000 0.551 308 L N 0.756 121.941 121.223 -0.063 0.000 2.079 308 L HA -0.081 4.288 4.340 0.048 0.000 0.210 308 L C 3.353 180.183 176.870 -0.067 0.000 1.081 308 L CA 1.041 55.827 54.840 -0.089 0.000 0.752 308 L CB -0.333 41.681 42.059 -0.074 0.000 0.896 308 L HN 0.306 nan 8.230 nan 0.000 0.433 309 A N -0.503 122.307 122.820 -0.015 0.000 2.070 309 A HA -0.173 4.176 4.320 0.048 0.000 0.220 309 A C 2.438 180.029 177.584 0.010 0.000 1.159 309 A CA 1.709 53.755 52.037 0.014 0.000 0.656 309 A CB -0.479 18.581 19.000 0.100 0.000 0.800 309 A HN 0.522 nan 8.150 nan 0.000 0.453 310 S N -0.768 114.937 115.700 0.008 0.000 2.524 310 S HA 0.240 4.739 4.470 0.048 0.000 0.216 310 S C 0.548 175.118 174.600 -0.050 0.000 0.987 310 S CA -0.368 57.846 58.200 0.023 0.000 0.909 310 S CB -0.544 62.692 63.200 0.060 0.000 0.781 310 S HN 0.357 nan 8.310 nan 0.000 0.521 311 L N 2.566 123.686 121.223 -0.171 0.000 2.562 311 L HA 0.335 4.704 4.340 0.048 0.000 0.271 311 L C 1.554 178.126 176.870 -0.497 0.000 1.167 311 L CA 0.568 55.135 54.840 -0.455 0.000 0.917 311 L CB -0.325 41.294 42.059 -0.732 0.000 1.187 311 L HN 0.545 nan 8.230 nan 0.000 0.482 312 G N 2.190 110.839 108.800 -0.252 0.000 2.166 312 G HA2 -0.277 3.711 3.960 0.048 0.000 0.260 312 G HA3 -0.277 3.711 3.960 0.048 0.000 0.260 312 G C 0.438 175.434 174.900 0.161 0.000 0.986 312 G CA 0.388 45.618 45.100 0.218 0.000 0.683 312 G HN 0.556 nan 8.290 nan 0.000 0.527 313 T N 2.146 116.725 114.554 0.042 0.000 2.913 313 T HA 0.468 4.847 4.350 0.048 0.000 0.297 313 T C -1.907 172.856 174.700 0.106 0.000 1.029 313 T CA -0.481 61.632 62.100 0.022 0.000 1.104 313 T CB 1.396 70.281 68.868 0.028 0.000 0.964 313 T HN 0.075 nan 8.240 nan 0.000 0.532 314 P HA 0.134 nan 4.420 nan 0.000 0.271 314 P C 0.561 177.983 177.300 0.205 0.000 1.216 314 P CA -0.285 62.920 63.100 0.174 0.000 0.776 314 P CB 0.478 32.303 31.700 0.209 0.000 0.881 315 D N 2.296 122.791 120.400 0.157 0.000 2.157 315 D HA -0.229 4.440 4.640 0.048 0.000 0.191 315 D C 1.670 178.041 176.300 0.118 0.000 1.004 315 D CA 1.487 55.564 54.000 0.129 0.000 0.854 315 D CB -0.183 40.676 40.800 0.099 0.000 0.936 315 D HN 0.594 nan 8.370 nan 0.000 0.446 316 E N 0.121 120.383 120.200 0.104 0.000 2.209 316 E HA -0.217 4.162 4.350 0.048 0.000 0.196 316 E C 1.809 178.369 176.600 -0.067 0.000 0.993 316 E CA 0.997 57.398 56.400 0.002 0.000 0.819 316 E CB -0.768 28.895 29.700 -0.061 0.000 0.745 316 E HN 0.485 nan 8.360 nan 0.000 0.477 317 Y N 0.499 120.854 120.300 0.091 0.000 2.490 317 Y HA 0.090 4.669 4.550 0.048 0.000 0.285 317 Y C 2.405 178.396 175.900 0.152 0.000 1.117 317 Y CA 0.077 58.254 58.100 0.129 0.000 1.262 317 Y CB 0.183 38.695 38.460 0.086 0.000 1.043 317 Y HN -0.048 nan 8.280 nan 0.000 0.553 318 I N 0.224 120.938 120.570 0.240 0.000 2.226 318 I HA -0.253 3.946 4.170 0.048 0.000 0.245 318 I C 2.428 178.641 176.117 0.160 0.000 1.100 318 I CA 1.485 62.894 61.300 0.182 0.000 1.374 318 I CB -0.780 37.302 38.000 0.138 0.000 1.057 318 I HN 0.314 nan 8.210 nan 0.000 0.413 319 E N 1.482 121.758 120.200 0.127 0.000 2.153 319 E HA -0.220 4.159 4.350 0.048 0.000 0.194 319 E C 2.077 178.761 176.600 0.140 0.000 0.988 319 E CA 1.221 57.687 56.400 0.110 0.000 0.811 319 E CB 0.143 29.880 29.700 0.062 0.000 0.746 319 E HN 0.445 nan 8.360 nan 0.000 0.466 320 K N -0.060 120.429 120.400 0.148 0.000 2.057 320 K HA -0.023 4.326 4.320 0.048 0.000 0.206 320 K C 2.336 179.033 176.600 0.162 0.000 1.050 320 K CA 0.861 57.249 56.287 0.169 0.000 0.935 320 K CB -0.059 32.602 32.500 0.269 0.000 0.715 320 K HN 0.115 nan 8.250 nan 0.000 0.439 321 L N 0.250 121.600 121.223 0.212 0.000 2.201 321 L HA -0.109 4.260 4.340 0.048 0.000 0.212 321 L C 2.433 179.439 176.870 0.227 0.000 1.105 321 L CA 0.752 55.706 54.840 0.190 0.000 0.775 321 L CB -0.447 41.742 42.059 0.217 0.000 0.913 321 L HN 0.200 nan 8.230 nan 0.000 0.440 322 A N -0.367 122.584 122.820 0.220 0.000 1.930 322 A HA -0.155 4.194 4.320 0.048 0.000 0.217 322 A C 2.372 180.174 177.584 0.363 0.000 1.175 322 A CA 2.097 54.283 52.037 0.248 0.000 0.627 322 A CB -0.728 18.383 19.000 0.183 0.000 0.815 322 A HN 0.330 nan 8.150 nan 0.000 0.443 323 T N 0.269 115.022 114.554 0.331 0.000 2.777 323 T HA -0.046 4.333 4.350 0.048 0.000 0.266 323 T C 1.782 176.738 174.700 0.425 0.000 1.040 323 T CA 1.401 63.742 62.100 0.401 0.000 1.141 323 T CB -0.359 68.748 68.868 0.397 0.000 0.868 323 T HN 0.411 nan 8.240 nan 0.000 0.444 324 I N -0.009 120.739 120.570 0.298 0.000 2.226 324 I HA -0.176 4.023 4.170 0.048 0.000 0.245 324 I C 2.242 178.572 176.117 0.355 0.000 1.100 324 I CA 1.414 62.861 61.300 0.246 0.000 1.374 324 I CB -0.347 37.685 38.000 0.054 0.000 1.057 324 I HN 0.240 nan 8.210 nan 0.000 0.413 325 Y N 0.898 121.338 120.300 0.234 0.000 2.181 325 Y HA -0.323 4.255 4.550 0.047 0.000 0.288 325 Y C 2.449 178.492 175.900 0.237 0.000 1.146 325 Y CA 1.681 59.926 58.100 0.242 0.000 1.164 325 Y CB -0.457 38.149 38.460 0.244 0.000 0.982 325 Y HN 0.283 nan 8.280 nan 0.000 0.515 326 W N 0.328 121.751 121.300 0.206 0.000 2.335 326 W HA -0.298 4.390 4.660 0.046 0.000 0.311 326 W C 0.914 177.321 176.519 -0.186 0.000 1.213 326 W CA 1.868 59.148 57.345 -0.107 0.000 1.274 326 W CB -0.817 28.247 29.460 -0.659 0.000 1.148 326 W HN 0.163 nan 8.180 nan 0.000 0.498 327 F N 1.071 121.149 119.950 0.213 0.000 2.804 327 F HA -0.028 4.528 4.527 0.050 0.000 0.303 327 F C 1.962 177.839 175.800 0.127 0.000 1.154 327 F CA 1.546 59.668 58.000 0.203 0.000 1.401 327 F CB -0.489 38.705 39.000 0.322 0.000 1.106 327 F HN -0.158 nan 8.300 nan 0.000 0.568 328 T N -5.848 108.810 114.554 0.173 0.000 3.413 328 T HA 0.066 4.445 4.350 0.048 0.000 0.187 328 T C 1.692 176.381 174.700 -0.019 0.000 0.961 328 T CA 0.552 62.784 62.100 0.220 0.000 1.085 328 T CB -0.652 68.542 68.868 0.543 0.000 1.345 328 T HN -0.218 nan 8.240 nan 0.000 0.326 329 V N 2.610 122.535 119.914 0.018 0.000 2.317 329 V HA -0.160 3.989 4.120 0.048 0.000 0.251 329 V C 2.828 178.643 176.094 -0.465 0.000 1.065 329 V CA 2.322 64.517 62.300 -0.175 0.000 1.049 329 V CB -0.760 30.681 31.823 -0.637 0.000 0.651 329 V HN 0.525 nan 8.190 nan 0.000 0.450 330 E N -1.356 118.490 120.200 -0.590 0.000 2.099 330 E HA 0.076 4.455 4.350 0.048 0.000 0.191 330 E C 1.163 176.988 176.600 -1.292 0.000 0.962 330 E CA 0.889 56.800 56.400 -0.814 0.000 0.826 330 E CB 0.123 29.378 29.700 -0.741 0.000 0.788 330 E HN 0.662 nan 8.360 nan 0.000 0.461 331 F N 0.235 119.793 119.950 -0.653 0.000 2.835 331 F HA 0.348 4.903 4.527 0.047 0.000 0.342 331 F C 0.839 176.449 175.800 -0.318 0.000 1.202 331 F CA -0.502 57.222 58.000 -0.460 0.000 1.240 331 F CB 1.000 39.742 39.000 -0.431 0.000 1.005 331 F HN -0.176 nan 8.300 nan 0.000 0.507 332 G N 0.957 109.425 108.800 -0.553 0.000 2.467 332 G HA2 0.473 4.462 3.960 0.048 0.000 0.257 332 G HA3 0.473 4.462 3.960 0.048 0.000 0.257 332 G C -0.983 173.509 174.900 -0.681 0.000 1.227 332 G CA -0.118 44.569 45.100 -0.688 0.000 0.835 332 G HN -0.001 nan 8.290 nan 0.000 0.556 333 L N 0.869 122.017 121.223 -0.125 0.000 2.346 333 L HA 0.542 4.911 4.340 0.048 0.000 0.274 333 L C 0.543 177.596 176.870 0.305 0.000 1.007 333 L CA -1.100 53.747 54.840 0.012 0.000 0.818 333 L CB 1.497 43.515 42.059 -0.068 0.000 1.284 333 L HN 0.807 nan 8.230 nan 0.000 0.424 334 c N 0.842 119.592 118.600 0.250 0.000 2.435 334 c HA 0.654 5.253 4.570 0.048 0.000 0.333 334 c C 0.059 174.124 174.090 -0.041 0.000 1.202 334 c CA -1.414 54.957 56.329 0.070 0.000 1.830 334 c CB 1.184 43.629 42.510 -0.107 0.000 2.326 334 c HN 0.810 nan 8.230 nan 0.000 0.507 335 K N 1.501 121.845 120.400 -0.093 0.000 2.276 335 K HA 0.314 4.663 4.320 0.048 0.000 0.283 335 K C -0.445 176.081 176.600 -0.125 0.000 1.044 335 K CA 0.304 56.537 56.287 -0.091 0.000 0.944 335 K CB 0.743 33.192 32.500 -0.085 0.000 1.012 335 K HN 0.869 nan 8.250 nan 0.000 0.472 336 Q N 2.751 122.489 119.800 -0.103 0.000 2.786 336 Q HA 0.249 4.618 4.340 0.048 0.000 0.240 336 Q C -0.103 175.841 176.000 -0.094 0.000 0.928 336 Q CA 0.016 55.755 55.803 -0.107 0.000 0.721 336 Q CB 0.999 29.688 28.738 -0.081 0.000 1.318 336 Q HN 0.928 nan 8.270 nan 0.000 0.474 337 G N 3.024 111.763 108.800 -0.102 0.000 2.536 337 G HA2 -0.308 3.681 3.960 0.048 0.000 0.280 337 G HA3 -0.308 3.681 3.960 0.048 0.000 0.280 337 G C 0.075 174.930 174.900 -0.074 0.000 1.152 337 G CA 0.304 45.352 45.100 -0.087 0.000 0.970 337 G HN 0.677 nan 8.290 nan 0.000 0.549 338 D N 0.918 121.279 120.400 -0.066 0.000 2.349 338 D HA 0.335 5.004 4.640 0.048 0.000 0.214 338 D C 1.071 177.333 176.300 -0.062 0.000 1.063 338 D CA 1.007 54.972 54.000 -0.058 0.000 0.847 338 D CB 0.746 41.516 40.800 -0.051 0.000 0.933 338 D HN 0.366 nan 8.370 nan 0.000 0.513 339 S N -0.081 115.578 115.700 -0.069 0.000 2.745 339 S HA 0.658 5.157 4.470 0.048 0.000 0.292 339 S C -0.403 174.149 174.600 -0.080 0.000 1.133 339 S CA -0.568 57.586 58.200 -0.077 0.000 0.998 339 S CB 1.114 64.266 63.200 -0.080 0.000 1.087 339 S HN -0.056 nan 8.310 nan 0.000 0.551 340 I N 1.964 122.479 120.570 -0.091 0.000 2.608 340 I HA 0.550 4.748 4.170 0.048 0.000 0.295 340 I C -0.549 175.503 176.117 -0.109 0.000 1.049 340 I CA -0.823 60.424 61.300 -0.089 0.000 1.063 340 I CB 1.998 39.945 38.000 -0.088 0.000 1.248 340 I HN 0.449 nan 8.210 nan 0.000 0.424 341 K N 3.200 123.549 120.400 -0.084 0.000 2.495 341 K HA 0.785 5.134 4.320 0.048 0.000 0.268 341 K C -1.129 175.430 176.600 -0.069 0.000 1.008 341 K CA -0.875 55.356 56.287 -0.093 0.000 0.882 341 K CB 2.216 34.681 32.500 -0.059 0.000 1.443 341 K HN 0.614 nan 8.250 nan 0.000 0.447 342 A N 0.764 123.518 122.820 -0.110 0.000 2.306 342 A HA 0.540 4.888 4.320 0.048 0.000 0.314 342 A C -0.259 177.283 177.584 -0.070 0.000 1.164 342 A CA -0.236 51.706 52.037 -0.158 0.000 0.822 342 A CB -0.014 18.830 19.000 -0.260 0.000 1.130 342 A HN 0.843 nan 8.150 nan 0.000 0.496 343 Y N 0.559 120.767 120.300 -0.154 0.000 2.540 343 Y HA 0.476 5.055 4.550 0.048 0.000 0.257 343 Y C 0.858 176.585 175.900 -0.288 0.000 1.090 343 Y CA -0.357 57.653 58.100 -0.151 0.000 1.242 343 Y CB -0.429 38.087 38.460 0.094 0.000 1.325 343 Y HN 0.635 nan 8.280 nan 0.000 0.544 344 G N 1.340 109.684 108.800 -0.760 0.000 2.365 344 G HA2 0.358 4.347 3.960 0.048 0.000 0.249 344 G HA3 0.358 4.347 3.960 0.048 0.000 0.249 344 G C 0.878 175.353 174.900 -0.708 0.000 1.288 344 G CA 0.113 44.736 45.100 -0.795 0.000 0.887 344 G HN 0.609 nan 8.290 nan 0.000 0.524 345 A N 2.591 124.951 122.820 -0.766 0.000 1.933 345 A HA 0.026 4.375 4.320 0.048 0.000 0.218 345 A C 2.603 179.831 177.584 -0.594 0.000 1.175 345 A CA 2.167 53.715 52.037 -0.815 0.000 0.628 345 A CB -0.653 17.427 19.000 -1.533 0.000 0.814 345 A HN 0.965 nan 8.150 nan 0.000 0.444 346 G N -0.501 107.835 108.800 -0.773 0.000 2.422 346 G HA2 -0.079 3.910 3.960 0.048 0.000 0.218 346 G HA3 -0.079 3.910 3.960 0.048 0.000 0.218 346 G C 1.518 176.081 174.900 -0.562 0.000 1.140 346 G CA 0.963 45.607 45.100 -0.760 0.000 0.775 346 G HN 0.441 nan 8.290 nan 0.000 0.545 347 L N -0.329 120.492 121.223 -0.670 0.000 2.068 347 L HA 0.163 4.532 4.340 0.048 0.000 0.204 347 L C 2.684 179.402 176.870 -0.253 0.000 1.076 347 L CA 0.347 54.991 54.840 -0.327 0.000 0.753 347 L CB -0.317 41.524 42.059 -0.363 0.000 0.910 347 L HN 0.128 nan 8.230 nan 0.000 0.439 348 L N -0.282 120.755 121.223 -0.310 0.000 2.456 348 L HA -0.114 4.255 4.340 0.048 0.000 0.224 348 L C 1.960 178.793 176.870 -0.060 0.000 1.148 348 L CA 0.992 55.695 54.840 -0.229 0.000 0.825 348 L CB -0.333 41.491 42.059 -0.392 0.000 0.937 348 L HN 0.354 nan 8.230 nan 0.000 0.450 349 S N -3.484 112.181 115.700 -0.059 0.000 2.593 349 S HA 0.125 4.624 4.470 0.048 0.000 0.236 349 S C 0.542 175.175 174.600 0.056 0.000 0.991 349 S CA -0.523 57.705 58.200 0.047 0.000 0.963 349 S CB 0.528 63.819 63.200 0.152 0.000 0.865 349 S HN 0.113 nan 8.310 nan 0.000 0.488 350 S N 0.878 116.585 115.700 0.011 0.000 2.667 350 S HA 0.464 4.963 4.470 0.048 0.000 0.304 350 S C 0.214 174.822 174.600 0.015 0.000 1.135 350 S CA -0.823 57.411 58.200 0.056 0.000 1.125 350 S CB -0.129 63.121 63.200 0.084 0.000 0.996 350 S HN 0.371 nan 8.310 nan 0.000 0.474 351 F N 4.984 124.885 119.950 -0.082 0.000 2.065 351 F HA -0.022 4.535 4.527 0.049 0.000 0.298 351 F C 2.047 177.782 175.800 -0.108 0.000 1.112 351 F CA 2.584 60.503 58.000 -0.135 0.000 1.212 351 F CB -0.624 38.308 39.000 -0.114 0.000 0.975 351 F HN 0.663 nan 8.300 nan 0.000 0.476 352 G N -1.033 107.841 108.800 0.123 0.000 2.404 352 G HA2 -0.262 3.727 3.960 0.048 0.000 0.215 352 G HA3 -0.262 3.727 3.960 0.048 0.000 0.215 352 G C 1.545 176.237 174.900 -0.347 0.000 1.174 352 G CA 0.720 45.864 45.100 0.073 0.000 0.780 352 G HN 0.456 nan 8.290 nan 0.000 0.537 353 E N -0.454 119.427 120.200 -0.531 0.000 2.204 353 E HA -0.050 4.329 4.350 0.048 0.000 0.194 353 E C 2.364 178.768 176.600 -0.327 0.000 0.989 353 E CA 0.262 56.168 56.400 -0.824 0.000 0.824 353 E CB -0.091 29.329 29.700 -0.468 0.000 0.756 353 E HN 0.305 nan 8.360 nan 0.000 0.477 354 L N 1.141 122.192 121.223 -0.287 0.000 2.046 354 L HA -0.219 4.150 4.340 0.048 0.000 0.208 354 L C 2.005 178.737 176.870 -0.229 0.000 1.077 354 L CA 1.814 56.493 54.840 -0.269 0.000 0.747 354 L CB -0.285 41.576 42.059 -0.329 0.000 0.896 354 L HN 0.118 nan 8.230 nan 0.000 0.432 355 Q N -2.005 117.586 119.800 -0.348 0.000 2.083 355 Q HA -0.227 4.142 4.340 0.048 0.000 0.198 355 Q C 2.161 178.124 176.000 -0.061 0.000 0.969 355 Q CA 1.801 57.469 55.803 -0.224 0.000 0.838 355 Q CB -0.431 28.089 28.738 -0.365 0.000 0.900 355 Q HN 0.681 nan 8.270 nan 0.000 0.436 356 Y N 1.152 121.308 120.300 -0.239 0.000 2.181 356 Y HA -0.287 4.292 4.550 0.049 0.000 0.288 356 Y C 2.485 178.340 175.900 -0.074 0.000 1.146 356 Y CA 1.505 59.513 58.100 -0.153 0.000 1.164 356 Y CB -0.563 37.716 38.460 -0.302 0.000 0.982 356 Y HN 0.370 nan 8.280 nan 0.000 0.515 357 C N 0.285 119.480 119.300 -0.176 0.000 2.419 357 C HA -0.050 4.439 4.460 0.048 0.000 0.283 357 C C 1.870 176.656 174.990 -0.340 0.000 1.373 357 C CA 0.633 59.458 59.018 -0.322 0.000 1.781 357 C CB -1.719 25.675 27.740 -0.576 0.000 1.886 357 C HN 0.594 nan 8.230 nan 0.000 0.520 358 L N 2.146 123.220 121.223 -0.248 0.000 2.818 358 L HA 0.218 4.586 4.340 0.048 0.000 0.243 358 L C 1.200 177.957 176.870 -0.188 0.000 1.185 358 L CA 0.079 54.787 54.840 -0.220 0.000 0.988 358 L CB -0.378 41.531 42.059 -0.249 0.000 1.292 358 L HN 0.547 nan 8.230 nan 0.000 0.519 359 S N -1.428 114.147 115.700 -0.208 0.000 2.745 359 S HA 0.173 4.672 4.470 0.048 0.000 0.292 359 S C 0.943 175.450 174.600 -0.155 0.000 1.127 359 S CA -0.551 57.555 58.200 -0.156 0.000 1.007 359 S CB 1.176 64.299 63.200 -0.128 0.000 1.165 359 S HN 0.366 nan 8.310 nan 0.000 0.544 360 E N -0.070 120.069 120.200 -0.102 0.000 2.511 360 E HA 0.041 4.419 4.350 0.048 0.000 0.196 360 E C 1.314 177.869 176.600 -0.075 0.000 1.066 360 E CA 0.282 56.636 56.400 -0.077 0.000 0.871 360 E CB -0.218 29.456 29.700 -0.043 0.000 0.863 360 E HN 0.587 nan 8.360 nan 0.000 0.520 361 K N 1.275 121.606 120.400 -0.114 0.000 2.044 361 K HA 0.062 4.411 4.320 0.048 0.000 0.204 361 K C -1.211 175.351 176.600 -0.063 0.000 1.049 361 K CA 0.510 56.763 56.287 -0.057 0.000 0.945 361 K CB -0.934 31.602 32.500 0.060 0.000 0.724 361 K HN 0.302 nan 8.250 nan 0.000 0.440 362 P HA 0.015 nan 4.420 nan 0.000 0.274 362 P C -1.026 176.256 177.300 -0.030 0.000 1.246 362 P CA -0.081 62.982 63.100 -0.061 0.000 0.795 362 P CB 0.819 32.505 31.700 -0.022 0.000 1.006 363 K N 1.434 121.811 120.400 -0.038 0.000 2.201 363 K HA 0.444 4.793 4.320 0.048 0.000 0.278 363 K C -1.163 175.400 176.600 -0.061 0.000 1.027 363 K CA -0.371 55.884 56.287 -0.052 0.000 0.909 363 K CB 0.089 32.549 32.500 -0.067 0.000 1.062 363 K HN 0.212 nan 8.250 nan 0.000 0.465 364 L N 5.149 126.343 121.223 -0.048 0.000 2.329 364 L HA 0.565 4.934 4.340 0.048 0.000 0.279 364 L C -0.957 175.860 176.870 -0.089 0.000 1.014 364 L CA -0.364 54.448 54.840 -0.045 0.000 0.814 364 L CB 1.485 43.543 42.059 -0.003 0.000 1.257 364 L HN 0.659 nan 8.230 nan 0.000 0.424 365 L N 3.765 124.900 121.223 -0.147 0.000 2.371 365 L HA 0.627 4.995 4.340 0.048 0.000 0.262 365 L C -2.387 174.514 176.870 0.052 0.000 1.006 365 L CA -1.963 52.823 54.840 -0.089 0.000 0.818 365 L CB 2.559 44.510 42.059 -0.180 0.000 1.354 365 L HN 0.362 nan 8.230 nan 0.000 0.415 366 P HA 0.066 nan 4.420 nan 0.000 0.271 366 P C -0.559 176.885 177.300 0.239 0.000 1.216 366 P CA -0.444 62.736 63.100 0.132 0.000 0.771 366 P CB 0.515 32.263 31.700 0.079 0.000 0.864 367 L N 3.028 124.375 121.223 0.207 0.000 2.584 367 L HA 0.051 4.419 4.340 0.048 0.000 0.272 367 L C 0.384 177.283 176.870 0.048 0.000 1.195 367 L CA 1.012 55.934 54.840 0.137 0.000 0.920 367 L CB -0.771 41.345 42.059 0.096 0.000 1.173 367 L HN 0.449 nan 8.230 nan 0.000 0.489 368 E N 4.218 124.393 120.200 -0.042 0.000 2.528 368 E HA 0.134 4.513 4.350 0.048 0.000 0.277 368 E C 0.252 176.795 176.600 -0.094 0.000 0.980 368 E CA -0.621 55.769 56.400 -0.018 0.000 0.796 368 E CB 0.739 30.460 29.700 0.036 0.000 1.427 368 E HN 0.617 nan 8.360 nan 0.000 0.394 369 L N 3.272 124.456 121.223 -0.065 0.000 2.081 369 L HA -0.199 4.170 4.340 0.048 0.000 0.212 369 L C 2.121 178.949 176.870 -0.070 0.000 1.080 369 L CA 1.936 56.693 54.840 -0.139 0.000 0.754 369 L CB -0.529 41.449 42.059 -0.136 0.000 0.893 369 L HN 0.693 nan 8.230 nan 0.000 0.433 370 E N -0.798 119.462 120.200 0.100 0.000 2.204 370 E HA -0.256 4.123 4.350 0.048 0.000 0.195 370 E C 2.207 178.852 176.600 0.074 0.000 0.990 370 E CA 1.117 57.620 56.400 0.172 0.000 0.821 370 E CB 0.132 29.925 29.700 0.156 0.000 0.750 370 E HN 0.417 nan 8.360 nan 0.000 0.477 371 K N -0.553 119.848 120.400 0.001 0.000 2.141 371 K HA -0.023 4.325 4.320 0.048 0.000 0.202 371 K C 2.031 178.560 176.600 -0.119 0.000 1.045 371 K CA 1.195 57.475 56.287 -0.011 0.000 0.971 371 K CB 0.078 32.597 32.500 0.031 0.000 0.795 371 K HN -0.005 nan 8.250 nan 0.000 0.459 372 T N 1.380 115.721 114.554 -0.356 0.000 2.684 372 T HA -0.155 4.224 4.350 0.048 0.000 0.267 372 T C 1.869 176.447 174.700 -0.203 0.000 1.036 372 T CA 1.554 63.267 62.100 -0.645 0.000 1.148 372 T CB -0.337 68.012 68.868 -0.865 0.000 0.863 372 T HN 0.393 nan 8.240 nan 0.000 0.436 373 A N 0.347 123.085 122.820 -0.137 0.000 2.076 373 A HA 0.066 4.415 4.320 0.048 0.000 0.220 373 A C 2.170 179.805 177.584 0.086 0.000 1.160 373 A CA 1.000 53.019 52.037 -0.030 0.000 0.653 373 A CB -0.580 18.344 19.000 -0.127 0.000 0.801 373 A HN 0.607 nan 8.150 nan 0.000 0.455 374 I N -1.714 118.901 120.570 0.075 0.000 3.941 374 I HA 0.085 4.284 4.170 0.048 0.000 0.321 374 I C 0.604 176.796 176.117 0.124 0.000 1.284 374 I CA -0.009 61.346 61.300 0.092 0.000 1.226 374 I CB 0.076 38.118 38.000 0.070 0.000 1.045 374 I HN 0.306 nan 8.210 nan 0.000 0.420 375 Q N 2.440 122.331 119.800 0.152 0.000 2.274 375 Q HA 0.047 4.416 4.340 0.048 0.000 0.280 375 Q C -0.439 175.790 176.000 0.382 0.000 1.047 375 Q CA 0.500 56.434 55.803 0.218 0.000 0.907 375 Q CB 0.328 29.143 28.738 0.128 0.000 1.171 375 Q HN 0.279 nan 8.270 nan 0.000 0.381 376 N N 2.762 121.615 118.700 0.255 0.000 2.467 376 N HA 0.307 5.076 4.740 0.048 0.000 0.262 376 N C -0.928 174.781 175.510 0.331 0.000 1.234 376 N CA 0.111 53.269 53.050 0.180 0.000 0.952 376 N CB 0.651 39.159 38.487 0.035 0.000 1.158 376 N HN 0.636 nan 8.380 nan 0.000 0.463 377 Y N -3.158 117.136 120.300 -0.011 0.000 2.677 377 Y HA 0.509 5.087 4.550 0.047 0.000 0.334 377 Y C -0.746 175.013 175.900 -0.235 0.000 1.196 377 Y CA -1.274 56.770 58.100 -0.094 0.000 1.059 377 Y CB 0.643 38.953 38.460 -0.250 0.000 1.315 377 Y HN 0.444 nan 8.280 nan 0.000 0.455 378 T N -1.624 112.881 114.554 -0.082 0.000 2.907 378 T HA 0.484 4.862 4.350 0.048 0.000 0.292 378 T C -0.679 173.994 174.700 -0.046 0.000 1.043 378 T CA -0.436 61.562 62.100 -0.169 0.000 1.003 378 T CB 1.676 70.489 68.868 -0.091 0.000 1.084 378 T HN 1.239 nan 8.240 nan 0.000 0.483 379 V N 2.070 121.944 119.914 -0.066 0.000 3.514 379 V HA 0.184 4.333 4.120 0.048 0.000 0.301 379 V C 1.302 177.485 176.094 0.149 0.000 1.346 379 V CA 0.877 63.247 62.300 0.118 0.000 1.156 379 V CB -0.977 30.919 31.823 0.122 0.000 1.029 379 V HN 1.127 nan 8.190 nan 0.000 0.428 380 T N -0.008 114.590 114.554 0.073 0.000 3.039 380 T HA 0.157 4.536 4.350 0.048 0.000 0.250 380 T C 0.650 175.381 174.700 0.053 0.000 1.052 380 T CA 0.516 62.657 62.100 0.068 0.000 1.125 380 T CB 0.521 69.400 68.868 0.018 0.000 0.908 380 T HN 0.536 nan 8.240 nan 0.000 0.473 381 E N -0.333 119.884 120.200 0.028 0.000 2.370 381 E HA 0.470 4.849 4.350 0.048 0.000 0.259 381 E C -1.064 175.578 176.600 0.071 0.000 0.947 381 E CA -1.296 55.082 56.400 -0.036 0.000 0.809 381 E CB 0.443 30.087 29.700 -0.094 0.000 1.300 381 E HN -0.114 nan 8.360 nan 0.000 0.419 382 F N 1.592 121.455 119.950 -0.145 0.000 2.553 382 F HA 0.119 4.675 4.527 0.047 0.000 0.356 382 F C 0.936 176.643 175.800 -0.155 0.000 1.142 382 F CA -0.096 57.771 58.000 -0.222 0.000 1.322 382 F CB 0.103 38.685 39.000 -0.697 0.000 1.126 382 F HN 0.257 nan 8.300 nan 0.000 0.599 383 Q N 4.925 124.770 119.800 0.074 0.000 2.311 383 Q HA 0.093 4.461 4.340 0.048 0.000 0.272 383 Q C -1.429 174.498 176.000 -0.120 0.000 1.012 383 Q CA -1.467 54.264 55.803 -0.120 0.000 0.891 383 Q CB 0.547 29.042 28.738 -0.404 0.000 1.201 383 Q HN 0.312 nan 8.270 nan 0.000 0.391 384 P HA -0.009 nan 4.420 nan 0.000 0.231 384 P C 0.005 177.229 177.300 -0.127 0.000 1.168 384 P CA 0.481 63.584 63.100 0.006 0.000 0.779 384 P CB 0.570 32.286 31.700 0.026 0.000 0.844 385 L N -0.908 120.155 121.223 -0.268 0.000 2.445 385 L HA 0.605 4.974 4.340 0.048 0.000 0.262 385 L C -1.755 174.864 176.870 -0.417 0.000 0.974 385 L CA -1.146 53.510 54.840 -0.307 0.000 0.822 385 L CB 1.846 43.780 42.059 -0.209 0.000 1.339 385 L HN -0.297 nan 8.230 nan 0.000 0.409 386 Y N 2.560 122.807 120.300 -0.087 0.000 2.512 386 Y HA 0.606 5.184 4.550 0.047 0.000 0.348 386 Y C -1.203 174.548 175.900 -0.249 0.000 0.990 386 Y CA -0.631 57.466 58.100 -0.005 0.000 1.033 386 Y CB 1.922 40.407 38.460 0.042 0.000 1.259 386 Y HN 0.432 nan 8.280 nan 0.000 0.461 387 Y N 0.599 121.058 120.300 0.264 0.000 2.342 387 Y HA 0.593 5.172 4.550 0.048 0.000 0.334 387 Y C -0.344 175.645 175.900 0.148 0.000 1.067 387 Y CA -1.089 57.087 58.100 0.126 0.000 1.128 387 Y CB 1.468 39.967 38.460 0.064 0.000 1.200 387 Y HN 0.229 nan 8.280 nan 0.000 0.464 388 V N 3.624 123.677 119.914 0.232 0.000 2.370 388 V HA 0.599 4.748 4.120 0.048 0.000 0.279 388 V C 0.085 176.268 176.094 0.147 0.000 1.029 388 V CA -0.997 61.400 62.300 0.162 0.000 0.870 388 V CB 0.871 32.740 31.823 0.077 0.000 0.984 388 V HN 0.894 nan 8.190 nan 0.000 0.451 389 A N 3.817 126.735 122.820 0.163 0.000 2.363 389 A HA 0.484 4.833 4.320 0.048 0.000 0.270 389 A C 1.063 178.611 177.584 -0.060 0.000 1.121 389 A CA -0.365 51.700 52.037 0.047 0.000 0.800 389 A CB 0.395 19.405 19.000 0.018 0.000 1.052 389 A HN 0.817 nan 8.150 nan 0.000 0.493 390 E N 0.656 120.807 120.200 -0.082 0.000 2.150 390 E HA -0.019 4.360 4.350 0.048 0.000 0.193 390 E C 0.529 177.013 176.600 -0.192 0.000 0.985 390 E CA 1.497 57.833 56.400 -0.106 0.000 0.814 390 E CB -0.103 29.553 29.700 -0.074 0.000 0.752 390 E HN 0.892 nan 8.360 nan 0.000 0.466 391 S N -2.051 113.493 115.700 -0.260 0.000 2.686 391 S HA 0.177 4.676 4.470 0.048 0.000 0.273 391 S C 0.103 174.487 174.600 -0.360 0.000 1.060 391 S CA -0.725 57.230 58.200 -0.408 0.000 0.845 391 S CB -0.407 62.637 63.200 -0.261 0.000 1.086 391 S HN -0.126 nan 8.310 nan 0.000 0.461 392 F N 1.821 121.614 119.950 -0.262 0.000 2.234 392 F HA 0.095 4.652 4.527 0.049 0.000 0.299 392 F C 2.371 178.061 175.800 -0.184 0.000 1.087 392 F CA 0.896 58.699 58.000 -0.328 0.000 1.340 392 F CB -1.182 37.724 39.000 -0.156 0.000 1.031 392 F HN 0.559 nan 8.300 nan 0.000 0.500 393 N N 0.427 119.159 118.700 0.054 0.000 2.120 393 N HA -0.197 4.572 4.740 0.048 0.000 0.188 393 N C 1.642 177.168 175.510 0.026 0.000 1.024 393 N CA 1.626 54.710 53.050 0.057 0.000 0.852 393 N CB -0.639 37.866 38.487 0.030 0.000 1.003 393 N HN 0.330 nan 8.380 nan 0.000 0.424 394 D N 0.430 120.813 120.400 -0.028 0.000 2.117 394 D HA 0.001 4.670 4.640 0.048 0.000 0.198 394 D C 1.803 178.095 176.300 -0.014 0.000 0.982 394 D CA 1.239 55.225 54.000 -0.023 0.000 0.828 394 D CB -0.041 40.730 40.800 -0.049 0.000 0.967 394 D HN 0.221 nan 8.370 nan 0.000 0.464 395 A N 0.451 123.212 122.820 -0.099 0.000 1.933 395 A HA -0.202 4.147 4.320 0.048 0.000 0.218 395 A C 2.104 179.767 177.584 0.131 0.000 1.175 395 A CA 1.673 53.622 52.037 -0.147 0.000 0.628 395 A CB -0.645 17.922 19.000 -0.721 0.000 0.814 395 A HN 0.251 nan 8.150 nan 0.000 0.444 396 K N -0.525 119.997 120.400 0.204 0.000 2.057 396 K HA -0.169 4.180 4.320 0.048 0.000 0.206 396 K C 1.792 178.517 176.600 0.208 0.000 1.050 396 K CA 1.450 57.952 56.287 0.359 0.000 0.935 396 K CB -0.112 32.550 32.500 0.270 0.000 0.715 396 K HN 0.352 nan 8.250 nan 0.000 0.439 397 E N 1.114 121.393 120.200 0.133 0.000 2.077 397 E HA -0.173 4.206 4.350 0.048 0.000 0.193 397 E C 1.911 178.581 176.600 0.116 0.000 0.989 397 E CA 1.276 57.737 56.400 0.102 0.000 0.800 397 E CB -0.024 29.716 29.700 0.067 0.000 0.746 397 E HN 0.344 nan 8.360 nan 0.000 0.452 398 K N 0.369 120.842 120.400 0.122 0.000 2.097 398 K HA -0.078 4.271 4.320 0.048 0.000 0.206 398 K C 2.241 178.956 176.600 0.191 0.000 1.049 398 K CA 0.997 57.365 56.287 0.135 0.000 0.933 398 K CB -0.067 32.495 32.500 0.103 0.000 0.717 398 K HN -0.056 nan 8.250 nan 0.000 0.442 399 V N 1.184 121.230 119.914 0.220 0.000 2.307 399 V HA -0.246 3.903 4.120 0.048 0.000 0.245 399 V C 2.385 178.612 176.094 0.223 0.000 1.045 399 V CA 1.684 64.127 62.300 0.237 0.000 1.024 399 V CB -0.473 31.488 31.823 0.229 0.000 0.651 399 V HN 0.309 nan 8.190 nan 0.000 0.449 400 R N 0.450 121.048 120.500 0.163 0.000 2.096 400 R HA -0.218 4.151 4.340 0.048 0.000 0.240 400 R C 2.251 178.617 176.300 0.110 0.000 1.139 400 R CA 2.231 58.400 56.100 0.115 0.000 0.952 400 R CB -0.326 30.027 30.300 0.089 0.000 0.854 400 R HN 0.563 nan 8.270 nan 0.000 0.436 401 N N 0.016 118.790 118.700 0.124 0.000 2.120 401 N HA -0.204 4.565 4.740 0.048 0.000 0.188 401 N C 1.558 177.144 175.510 0.126 0.000 1.024 401 N CA 1.344 54.456 53.050 0.103 0.000 0.852 401 N CB -0.503 38.046 38.487 0.104 0.000 1.003 401 N HN 0.228 nan 8.380 nan 0.000 0.424 402 F N 1.802 121.783 119.950 0.052 0.000 2.134 402 F HA -0.053 4.503 4.527 0.048 0.000 0.299 402 F C 2.241 178.066 175.800 0.041 0.000 1.097 402 F CA 1.201 59.237 58.000 0.061 0.000 1.264 402 F CB -0.234 38.819 39.000 0.087 0.000 1.001 402 F HN 0.028 nan 8.300 nan 0.000 0.479 403 A N 0.551 123.476 122.820 0.175 0.000 1.940 403 A HA -0.121 4.228 4.320 0.048 0.000 0.219 403 A C 2.411 179.928 177.584 -0.113 0.000 1.176 403 A CA 1.691 53.749 52.037 0.035 0.000 0.631 403 A CB -1.574 17.466 19.000 0.066 0.000 0.814 403 A HN 0.516 nan 8.150 nan 0.000 0.446 404 A N -0.293 122.482 122.820 -0.076 0.000 1.948 404 A HA -0.172 4.177 4.320 0.048 0.000 0.220 404 A C 2.365 179.846 177.584 -0.171 0.000 1.177 404 A CA 2.562 54.538 52.037 -0.102 0.000 0.636 404 A CB -1.356 17.613 19.000 -0.052 0.000 0.815 404 A HN 0.908 nan 8.150 nan 0.000 0.449 405 T N -2.262 112.149 114.554 -0.238 0.000 3.148 405 T HA 0.282 4.660 4.350 0.048 0.000 0.253 405 T C 0.551 175.016 174.700 -0.392 0.000 1.134 405 T CA -0.069 61.863 62.100 -0.279 0.000 1.051 405 T CB -0.627 68.065 68.868 -0.293 0.000 0.959 405 T HN 0.297 nan 8.240 nan 0.000 0.525 406 I N 4.013 124.303 120.570 -0.467 0.000 2.452 406 I HA 0.234 4.433 4.170 0.048 0.000 0.287 406 I C -1.891 173.884 176.117 -0.571 0.000 1.079 406 I CA -2.491 58.389 61.300 -0.698 0.000 1.387 406 I CB 0.832 38.508 38.000 -0.541 0.000 1.404 406 I HN 0.037 nan 8.210 nan 0.000 0.522 407 P HA 0.123 nan 4.420 nan 0.000 0.266 407 P C -0.704 176.379 177.300 -0.363 0.000 1.419 407 P CA 0.146 63.016 63.100 -0.383 0.000 1.112 407 P CB 0.119 31.652 31.700 -0.278 0.000 1.438 408 R N 4.561 124.822 120.500 -0.399 0.000 2.532 408 R HA 0.297 4.666 4.340 0.048 0.000 0.297 408 R C -1.615 174.376 176.300 -0.515 0.000 0.984 408 R CA -1.679 54.074 56.100 -0.578 0.000 0.884 408 R CB 2.250 32.048 30.300 -0.837 0.000 1.182 408 R HN 0.248 nan 8.270 nan 0.000 0.442 409 P HA -0.011 nan 4.420 nan 0.000 0.252 409 P C -0.815 176.488 177.300 0.006 0.000 1.265 409 P CA 0.576 63.611 63.100 -0.108 0.000 0.775 409 P CB -0.024 31.715 31.700 0.065 0.000 1.128 410 F N -3.271 116.673 119.950 -0.009 0.000 2.711 410 F HA 0.727 5.282 4.527 0.048 0.000 0.313 410 F C -0.842 174.944 175.800 -0.022 0.000 1.141 410 F CA -1.706 56.294 58.000 0.001 0.000 0.941 410 F CB 0.672 39.695 39.000 0.039 0.000 1.349 410 F HN -0.340 nan 8.300 nan 0.000 0.464 411 S N 0.657 116.515 115.700 0.263 0.000 2.532 411 S HA 0.883 5.382 4.470 0.048 0.000 0.301 411 S C -1.135 173.592 174.600 0.211 0.000 1.083 411 S CA -0.327 57.956 58.200 0.139 0.000 1.025 411 S CB 1.475 64.715 63.200 0.066 0.000 1.056 411 S HN 1.367 nan 8.310 nan 0.000 0.494 412 V N 2.093 122.080 119.914 0.121 0.000 2.864 412 V HA 0.843 4.992 4.120 0.048 0.000 0.314 412 V C -0.595 175.520 176.094 0.034 0.000 1.073 412 V CA -1.039 61.311 62.300 0.084 0.000 0.956 412 V CB 1.701 33.536 31.823 0.019 0.000 1.023 412 V HN 1.010 nan 8.190 nan 0.000 0.435 413 R N 1.895 122.413 120.500 0.030 0.000 2.584 413 R HA 0.465 4.834 4.340 0.048 0.000 0.276 413 R C -2.390 173.931 176.300 0.035 0.000 1.046 413 R CA -0.646 55.468 56.100 0.024 0.000 0.906 413 R CB 2.291 32.603 30.300 0.020 0.000 1.215 413 R HN 0.923 nan 8.270 nan 0.000 0.449 414 Y N 2.656 122.878 120.300 -0.129 0.000 2.320 414 Y HA 0.287 4.866 4.550 0.049 0.000 0.334 414 Y C -0.793 175.048 175.900 -0.097 0.000 1.055 414 Y CA -0.712 57.280 58.100 -0.179 0.000 1.143 414 Y CB 1.365 39.663 38.460 -0.270 0.000 1.193 414 Y HN 0.576 nan 8.280 nan 0.000 0.477 415 D N 8.780 128.782 120.400 -0.664 0.000 2.454 415 D HA 0.284 4.953 4.640 0.048 0.000 0.225 415 D C -1.969 173.860 176.300 -0.784 0.000 1.081 415 D CA -2.668 51.050 54.000 -0.471 0.000 0.864 415 D CB 1.572 42.246 40.800 -0.209 0.000 1.040 415 D HN 0.346 nan 8.370 nan 0.000 0.517 416 P HA -0.181 nan 4.420 nan 0.000 0.221 416 P C 0.940 178.044 177.300 -0.326 0.000 1.145 416 P CA 0.850 63.655 63.100 -0.492 0.000 0.795 416 P CB 0.157 31.682 31.700 -0.291 0.000 0.775 417 Y N 1.297 121.483 120.300 -0.190 0.000 2.242 417 Y HA -0.115 4.464 4.550 0.048 0.000 0.291 417 Y C 2.637 178.476 175.900 -0.102 0.000 1.137 417 Y CA 2.233 60.267 58.100 -0.111 0.000 1.181 417 Y CB -1.273 37.132 38.460 -0.091 0.000 0.989 417 Y HN 0.137 nan 8.280 nan 0.000 0.527 418 T N -4.247 110.313 114.554 0.009 0.000 3.010 418 T HA 0.112 4.491 4.350 0.048 0.000 0.257 418 T C 0.504 175.179 174.700 -0.042 0.000 1.020 418 T CA 0.098 62.191 62.100 -0.011 0.000 0.938 418 T CB 0.048 68.905 68.868 -0.019 0.000 1.049 418 T HN 0.312 nan 8.240 nan 0.000 0.522 419 Q N 0.693 120.396 119.800 -0.161 0.000 2.478 419 Q HA -0.150 4.219 4.340 0.048 0.000 0.286 419 Q C -0.571 175.513 176.000 0.139 0.000 1.299 419 Q CA 0.453 56.237 55.803 -0.033 0.000 0.826 419 Q CB -1.338 27.489 28.738 0.149 0.000 1.199 419 Q HN 0.631 nan 8.270 nan 0.000 0.451 420 R N 0.054 120.521 120.500 -0.054 0.000 2.795 420 R HA 0.580 4.949 4.340 0.048 0.000 0.275 420 R C -0.376 175.949 176.300 0.041 0.000 0.981 420 R CA -1.124 55.032 56.100 0.094 0.000 0.917 420 R CB 1.399 31.718 30.300 0.031 0.000 1.202 420 R HN 0.010 nan 8.270 nan 0.000 0.469 421 I N 2.476 123.122 120.570 0.127 0.000 2.342 421 I HA 0.157 4.356 4.170 0.048 0.000 0.291 421 I C 0.205 176.355 176.117 0.056 0.000 1.010 421 I CA -0.289 61.058 61.300 0.078 0.000 1.308 421 I CB 1.336 39.399 38.000 0.104 0.000 1.400 421 I HN 0.387 nan 8.210 nan 0.000 0.488 422 E N 5.867 126.084 120.200 0.029 0.000 2.200 422 E HA 0.323 4.702 4.350 0.048 0.000 0.283 422 E C -0.734 175.895 176.600 0.048 0.000 1.015 422 E CA -0.555 55.858 56.400 0.022 0.000 0.819 422 E CB 2.232 31.935 29.700 0.005 0.000 1.081 422 E HN 0.194 nan 8.360 nan 0.000 0.397 423 V N 5.215 125.153 119.914 0.039 0.000 2.370 423 V HA 0.323 4.472 4.120 0.048 0.000 0.279 423 V C 0.522 176.647 176.094 0.052 0.000 1.029 423 V CA -0.528 61.801 62.300 0.049 0.000 0.870 423 V CB 0.718 32.518 31.823 -0.039 0.000 0.984 423 V HN 0.472 nan 8.190 nan 0.000 0.451 424 L N 0.000 121.284 121.223 0.102 0.000 2.949 424 L HA 0.000 4.369 4.340 0.048 0.000 0.249 424 L CA 0.000 54.892 54.840 0.087 0.000 0.813 424 L CB 0.000 42.104 42.059 0.075 0.000 0.961 424 L HN 0.000 nan 8.230 nan 0.000 0.502