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 1mmk_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 YTQRIEVLD 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 0.000 174.784 174.700 0.141 0.000 1.109 117 T CA 0.000 62.165 62.100 0.108 0.000 1.349 117 T CB 0.000 68.926 68.868 0.096 0.000 0.612 118 V N 4.182 124.197 119.914 0.168 0.000 2.498 118 V HA 0.398 4.562 4.120 0.073 0.000 0.279 118 V C -1.516 174.721 176.094 0.238 0.000 1.048 118 V CA -1.238 61.199 62.300 0.227 0.000 0.967 118 V CB 0.571 32.565 31.823 0.286 0.000 0.988 118 V HN 0.722 nan 8.190 nan 0.000 0.473 119 P HA 0.023 nan 4.420 nan 0.000 0.272 119 P C -0.547 176.989 177.300 0.394 0.000 1.223 119 P CA -0.564 62.705 63.100 0.282 0.000 0.784 119 P CB 0.700 32.543 31.700 0.239 0.000 0.923 120 W N 4.409 125.826 121.300 0.196 0.000 2.193 120 W HA 0.315 5.019 4.660 0.073 0.000 0.338 120 W C -0.829 175.863 176.519 0.288 0.000 1.310 120 W CA 0.359 57.790 57.345 0.143 0.000 1.243 120 W CB 0.013 29.511 29.460 0.063 0.000 1.165 120 W HN 0.325 nan 8.180 nan 0.000 0.566 121 F N 4.763 124.086 119.950 -1.045 0.000 2.619 121 F HA 0.649 5.220 4.527 0.073 0.000 0.308 121 F C -2.577 172.371 175.800 -1.421 0.000 1.097 121 F CA -3.679 53.756 58.000 -0.942 0.000 0.953 121 F CB 0.336 39.148 39.000 -0.313 0.000 1.287 121 F HN 0.129 nan 8.300 nan 0.000 0.446 122 P HA 0.247 nan 4.420 nan 0.000 0.268 122 P C -0.614 176.707 177.300 0.034 0.000 1.205 122 P CA -0.113 62.778 63.100 -0.349 0.000 0.771 122 P CB 1.622 33.340 31.700 0.031 0.000 0.858 123 R N 0.237 120.754 120.500 0.028 0.000 2.446 123 R HA 0.160 4.544 4.340 0.073 0.000 0.254 123 R C 0.682 177.180 176.300 0.329 0.000 0.918 123 R CA 0.259 56.459 56.100 0.168 0.000 1.069 123 R CB 0.627 30.894 30.300 -0.055 0.000 1.194 123 R HN 0.630 nan 8.270 nan 0.000 0.534 124 T N -3.438 111.256 114.554 0.234 0.000 2.896 124 T HA 0.301 4.695 4.350 0.073 0.000 0.297 124 T C 0.730 175.325 174.700 -0.176 0.000 1.108 124 T CA -0.839 61.367 62.100 0.176 0.000 1.004 124 T CB 1.876 70.760 68.868 0.027 0.000 1.159 124 T HN 0.000 nan 8.240 nan 0.000 0.499 125 I N 0.804 121.281 120.570 -0.154 0.000 2.493 125 I HA -0.116 4.098 4.170 0.073 0.000 0.254 125 I C 2.062 177.966 176.117 -0.355 0.000 1.160 125 I CA 1.337 62.385 61.300 -0.421 0.000 1.445 125 I CB 0.042 38.001 38.000 -0.068 0.000 1.086 125 I HN 0.684 nan 8.210 nan 0.000 0.433 126 Q N 0.530 120.125 119.800 -0.341 0.000 2.172 126 Q HA -0.176 4.208 4.340 0.073 0.000 0.200 126 Q C 1.856 177.693 176.000 -0.272 0.000 0.964 126 Q CA 1.226 56.717 55.803 -0.521 0.000 0.855 126 Q CB -0.205 28.083 28.738 -0.750 0.000 0.918 126 Q HN 0.487 nan 8.270 nan 0.000 0.444 127 E N 0.013 120.101 120.200 -0.188 0.000 2.401 127 E HA -0.107 4.287 4.350 0.073 0.000 0.199 127 E C 1.354 177.902 176.600 -0.086 0.000 1.023 127 E CA 0.238 56.617 56.400 -0.035 0.000 0.859 127 E CB -0.067 29.698 29.700 0.109 0.000 0.780 127 E HN 0.355 nan 8.360 nan 0.000 0.523 128 L N 0.783 121.841 121.223 -0.275 0.000 2.131 128 L HA -0.187 4.197 4.340 0.073 0.000 0.210 128 L C 1.580 178.080 176.870 -0.618 0.000 1.092 128 L CA 0.712 55.261 54.840 -0.485 0.000 0.759 128 L CB -0.272 41.614 42.059 -0.288 0.000 0.903 128 L HN 0.057 nan 8.230 nan 0.000 0.435 129 D N -0.036 120.210 120.400 -0.256 0.000 2.311 129 D HA -0.141 4.543 4.640 0.073 0.000 0.212 129 D C 2.244 178.432 176.300 -0.187 0.000 0.972 129 D CA 0.591 54.507 54.000 -0.141 0.000 0.887 129 D CB -0.125 40.683 40.800 0.013 0.000 0.915 129 D HN 0.216 nan 8.370 nan 0.000 0.497 130 R N 0.242 120.598 120.500 -0.239 0.000 2.103 130 R HA -0.148 4.236 4.340 0.073 0.000 0.242 130 R C 1.789 178.042 176.300 -0.078 0.000 1.142 130 R CA 1.008 57.007 56.100 -0.168 0.000 0.960 130 R CB -0.457 29.729 30.300 -0.190 0.000 0.858 130 R HN 0.417 nan 8.270 nan 0.000 0.439 131 F N -2.691 117.312 119.950 0.090 0.000 2.661 131 F HA 0.530 5.100 4.527 0.072 0.000 0.306 131 F C 1.635 177.490 175.800 0.092 0.000 1.094 131 F CA -0.558 57.492 58.000 0.083 0.000 1.254 131 F CB -0.501 38.572 39.000 0.121 0.000 1.040 131 F HN -0.189 nan 8.300 nan 0.000 0.562 132 A N 1.327 124.181 122.820 0.056 0.000 1.986 132 A HA -0.209 4.155 4.320 0.073 0.000 0.220 132 A C 1.576 179.320 177.584 0.267 0.000 1.171 132 A CA 1.991 54.143 52.037 0.191 0.000 0.640 132 A CB -0.759 18.322 19.000 0.135 0.000 0.811 132 A HN 0.459 nan 8.150 nan 0.000 0.451 133 N N 0.160 119.007 118.700 0.246 0.000 2.268 133 N HA 0.056 4.840 4.740 0.073 0.000 0.204 133 N C -0.460 175.193 175.510 0.239 0.000 1.124 133 N CA 0.181 53.416 53.050 0.308 0.000 0.838 133 N CB 0.416 39.032 38.487 0.216 0.000 0.994 133 N HN 0.371 nan 8.380 nan 0.000 0.489 134 Q N 1.191 121.122 119.800 0.219 0.000 2.566 134 Q HA 0.251 4.635 4.340 0.073 0.000 0.221 134 Q C 0.029 176.123 176.000 0.157 0.000 1.195 134 Q CA -0.043 55.859 55.803 0.164 0.000 0.967 134 Q CB 0.741 29.576 28.738 0.162 0.000 1.337 134 Q HN 0.123 nan 8.270 nan 0.000 0.553 135 I N 2.680 123.344 120.570 0.156 0.000 2.488 135 I HA 0.447 4.661 4.170 0.073 0.000 0.299 135 I C 0.632 176.794 176.117 0.075 0.000 0.984 135 I CA -0.580 60.800 61.300 0.132 0.000 1.250 135 I CB 0.826 38.930 38.000 0.174 0.000 1.389 135 I HN 0.365 nan 8.210 nan 0.000 0.488 136 L N 2.894 124.138 121.223 0.035 0.000 2.192 136 L HA 0.759 5.143 4.340 0.073 0.000 0.250 136 L C -0.048 176.789 176.870 -0.055 0.000 1.114 136 L CA -0.592 54.239 54.840 -0.015 0.000 1.065 136 L CB 1.796 43.829 42.059 -0.044 0.000 1.609 136 L HN 0.788 nan 8.230 nan 0.000 0.495 137 S N -2.573 113.055 115.700 -0.120 0.000 2.615 137 S HA 0.373 4.887 4.470 0.073 0.000 0.268 137 S C -0.834 173.652 174.600 -0.190 0.000 1.146 137 S CA -0.692 57.415 58.200 -0.154 0.000 0.818 137 S CB 0.508 63.679 63.200 -0.049 0.000 1.111 137 S HN 0.483 nan 8.310 nan 0.000 0.465 138 Y N 1.099 121.440 120.300 0.067 0.000 2.462 138 Y HA 0.376 4.969 4.550 0.072 0.000 0.293 138 Y C 1.848 177.750 175.900 0.003 0.000 1.195 138 Y CA 0.195 58.328 58.100 0.054 0.000 1.276 138 Y CB -0.099 38.429 38.460 0.112 0.000 1.082 138 Y HN 1.227 nan 8.280 nan 0.000 0.514 139 G N 1.025 109.856 108.800 0.052 0.000 2.350 139 G HA2 -0.246 3.758 3.960 0.073 0.000 0.298 139 G HA3 -0.246 3.758 3.960 0.073 0.000 0.298 139 G C 0.602 175.471 174.900 -0.051 0.000 1.037 139 G CA 0.394 45.479 45.100 -0.026 0.000 1.074 139 G HN 0.549 nan 8.290 nan 0.000 0.511 140 A N -0.892 121.833 122.820 -0.158 0.000 2.431 140 A HA 0.561 4.925 4.320 0.073 0.000 0.239 140 A C 1.682 179.009 177.584 -0.428 0.000 1.230 140 A CA 1.170 53.132 52.037 -0.124 0.000 0.928 140 A CB 0.130 19.184 19.000 0.089 0.000 1.006 140 A HN 0.452 nan 8.150 nan 0.000 0.520 141 E N 0.490 120.253 120.200 -0.729 0.000 2.130 141 E HA -0.163 4.231 4.350 0.073 0.000 0.196 141 E C 1.069 177.537 176.600 -0.221 0.000 0.998 141 E CA 1.310 57.284 56.400 -0.709 0.000 0.806 141 E CB -0.303 29.139 29.700 -0.430 0.000 0.738 141 E HN 0.645 nan 8.360 nan 0.000 0.459 142 L N 0.794 121.938 121.223 -0.133 0.000 2.653 142 L HA 0.170 4.554 4.340 0.073 0.000 0.231 142 L C -0.166 176.701 176.870 -0.005 0.000 1.153 142 L CA -0.360 54.455 54.840 -0.043 0.000 0.933 142 L CB 0.026 42.062 42.059 -0.039 0.000 1.175 142 L HN -0.067 nan 8.230 nan 0.000 0.473 143 D N 0.545 120.959 120.400 0.024 0.000 2.312 143 D HA 0.251 4.935 4.640 0.073 0.000 0.252 143 D C 0.917 177.251 176.300 0.057 0.000 1.150 143 D CA 0.103 54.141 54.000 0.064 0.000 0.870 143 D CB 1.986 42.894 40.800 0.179 0.000 1.153 143 D HN 0.075 nan 8.370 nan 0.000 0.457 144 A N 2.743 125.564 122.820 0.003 0.000 2.167 144 A HA -0.094 4.270 4.320 0.073 0.000 0.214 144 A C 1.622 179.172 177.584 -0.056 0.000 1.151 144 A CA 0.686 52.716 52.037 -0.013 0.000 0.735 144 A CB -0.025 18.962 19.000 -0.023 0.000 0.802 144 A HN 0.557 nan 8.150 nan 0.000 0.467 145 D N -1.255 119.068 120.400 -0.129 0.000 2.348 145 D HA -0.036 4.648 4.640 0.073 0.000 0.211 145 D C 0.263 176.321 176.300 -0.402 0.000 0.998 145 D CA 0.586 54.413 54.000 -0.289 0.000 0.873 145 D CB 0.010 40.561 40.800 -0.415 0.000 0.925 145 D HN 0.431 nan 8.370 nan 0.000 0.524 146 H N -0.526 118.593 119.070 0.082 0.000 2.336 146 H HA 0.241 4.840 4.556 0.071 0.000 0.230 146 H C -1.890 173.492 175.328 0.090 0.000 1.426 146 H CA -1.541 54.577 56.048 0.116 0.000 1.359 146 H CB 1.137 31.079 29.762 0.300 0.000 1.555 146 H HN 0.153 nan 8.280 nan 0.000 0.512 147 P HA -0.119 nan 4.420 nan 0.000 0.226 147 P C 1.856 179.031 177.300 -0.208 0.000 1.146 147 P CA 0.991 64.068 63.100 -0.038 0.000 0.773 147 P CB 0.220 31.876 31.700 -0.074 0.000 0.772 148 G N -0.454 108.097 108.800 -0.416 0.000 2.553 148 G HA2 -0.308 3.696 3.960 0.073 0.000 0.218 148 G HA3 -0.308 3.696 3.960 0.073 0.000 0.218 148 G C 1.163 175.822 174.900 -0.401 0.000 1.195 148 G CA 0.753 45.298 45.100 -0.926 0.000 0.779 148 G HN 0.162 nan 8.290 nan 0.000 0.577 149 F N 1.579 121.516 119.950 -0.021 0.000 2.043 149 F HA -0.146 4.429 4.527 0.081 0.000 0.297 149 F C 2.681 178.546 175.800 0.109 0.000 1.118 149 F CA 1.847 59.921 58.000 0.123 0.000 1.202 149 F CB -0.411 38.643 39.000 0.089 0.000 0.965 149 F HN 0.073 nan 8.300 nan 0.000 0.482 150 K N 1.248 121.799 120.400 0.251 0.000 2.293 150 K HA -0.252 4.112 4.320 0.073 0.000 0.204 150 K C 0.101 176.780 176.600 0.130 0.000 1.045 150 K CA 1.298 57.676 56.287 0.151 0.000 0.933 150 K CB -1.031 31.527 32.500 0.097 0.000 0.736 150 K HN 0.216 nan 8.250 nan 0.000 0.463 151 D N 2.185 122.662 120.400 0.128 0.000 2.389 151 D HA -0.021 4.663 4.640 0.073 0.000 0.263 151 D C -1.446 174.981 176.300 0.211 0.000 1.255 151 D CA -1.602 52.502 54.000 0.175 0.000 0.914 151 D CB 1.227 42.181 40.800 0.256 0.000 1.116 151 D HN 0.129 nan 8.370 nan 0.000 0.502 152 P HA -0.160 nan 4.420 nan 0.000 0.217 152 P C 1.558 178.930 177.300 0.121 0.000 1.150 152 P CA 0.533 63.704 63.100 0.119 0.000 0.832 152 P CB 0.426 32.178 31.700 0.087 0.000 0.787 153 V N -0.959 119.041 119.914 0.143 0.000 2.379 153 V HA -0.223 3.941 4.120 0.073 0.000 0.245 153 V C 2.674 178.869 176.094 0.168 0.000 1.044 153 V CA 1.578 63.956 62.300 0.130 0.000 1.036 153 V CB -1.599 30.300 31.823 0.128 0.000 0.664 153 V HN -0.028 nan 8.190 nan 0.000 0.453 154 Y N 1.269 121.635 120.300 0.111 0.000 2.242 154 Y HA -0.168 4.402 4.550 0.034 0.000 0.291 154 Y C 2.643 178.603 175.900 0.100 0.000 1.137 154 Y CA 1.559 59.735 58.100 0.128 0.000 1.181 154 Y CB -0.212 38.382 38.460 0.223 0.000 0.989 154 Y HN 0.099 nan 8.280 nan 0.000 0.527 155 R N -0.271 120.280 120.500 0.086 0.000 2.081 155 R HA -0.141 4.243 4.340 0.073 0.000 0.235 155 R C 2.541 178.814 176.300 -0.046 0.000 1.131 155 R CA 1.296 57.395 56.100 -0.003 0.000 0.960 155 R CB -0.634 29.717 30.300 0.085 0.000 0.856 155 R HN 0.404 nan 8.270 nan 0.000 0.436 156 A N 0.948 123.764 122.820 -0.007 0.000 1.933 156 A HA -0.196 4.168 4.320 0.073 0.000 0.218 156 A C 2.093 179.641 177.584 -0.059 0.000 1.175 156 A CA 1.496 53.522 52.037 -0.020 0.000 0.628 156 A CB -0.365 18.636 19.000 0.001 0.000 0.814 156 A HN 0.098 nan 8.150 nan 0.000 0.444 157 R N -0.088 120.372 120.500 -0.066 0.000 2.081 157 R HA -0.052 4.332 4.340 0.073 0.000 0.235 157 R C 2.167 178.435 176.300 -0.052 0.000 1.131 157 R CA 1.552 57.609 56.100 -0.071 0.000 0.960 157 R CB -0.468 29.836 30.300 0.007 0.000 0.856 157 R HN 0.393 nan 8.270 nan 0.000 0.436 158 R N 0.616 121.026 120.500 -0.151 0.000 2.096 158 R HA -0.120 4.264 4.340 0.073 0.000 0.235 158 R C 2.045 178.326 176.300 -0.031 0.000 1.127 158 R CA 1.618 57.644 56.100 -0.124 0.000 0.968 158 R CB -0.566 29.503 30.300 -0.387 0.000 0.861 158 R HN 0.168 nan 8.270 nan 0.000 0.440 159 K N 1.527 121.895 120.400 -0.054 0.000 2.103 159 K HA -0.166 4.198 4.320 0.073 0.000 0.207 159 K C 1.961 178.536 176.600 -0.043 0.000 1.048 159 K CA 1.589 57.865 56.287 -0.018 0.000 0.930 159 K CB -0.119 32.377 32.500 -0.007 0.000 0.716 159 K HN 0.232 nan 8.250 nan 0.000 0.444 160 Q N -0.943 118.783 119.800 -0.123 0.000 2.050 160 Q HA -0.116 4.268 4.340 0.073 0.000 0.202 160 Q C 2.050 177.902 176.000 -0.248 0.000 0.980 160 Q CA 1.943 57.607 55.803 -0.232 0.000 0.840 160 Q CB -0.226 28.269 28.738 -0.405 0.000 0.898 160 Q HN 0.352 nan 8.270 nan 0.000 0.424 161 F N 0.330 120.237 119.950 -0.073 0.000 2.186 161 F HA -0.157 4.404 4.527 0.057 0.000 0.299 161 F C 2.396 178.128 175.800 -0.114 0.000 1.090 161 F CA 0.713 58.679 58.000 -0.055 0.000 1.307 161 F CB -0.299 38.724 39.000 0.037 0.000 1.019 161 F HN 0.084 nan 8.300 nan 0.000 0.489 162 A N 0.061 122.880 122.820 -0.002 0.000 1.902 162 A HA -0.189 4.175 4.320 0.073 0.000 0.217 162 A C 1.920 179.225 177.584 -0.465 0.000 1.181 162 A CA 1.996 53.845 52.037 -0.313 0.000 0.623 162 A CB -0.738 18.134 19.000 -0.213 0.000 0.818 162 A HN 0.251 nan 8.150 nan 0.000 0.443 163 D N -0.009 120.334 120.400 -0.096 0.000 2.178 163 D HA -0.102 4.582 4.640 0.073 0.000 0.201 163 D C 1.822 178.145 176.300 0.038 0.000 0.980 163 D CA 1.014 55.058 54.000 0.074 0.000 0.842 163 D CB -0.298 40.546 40.800 0.073 0.000 0.948 163 D HN 0.544 nan 8.370 nan 0.000 0.472 164 I N 1.108 121.668 120.570 -0.017 0.000 2.252 164 I HA -0.228 3.986 4.170 0.073 0.000 0.245 164 I C 2.470 178.622 176.117 0.059 0.000 1.102 164 I CA 0.960 62.276 61.300 0.027 0.000 1.385 164 I CB -0.135 37.877 38.000 0.019 0.000 1.064 164 I HN -0.079 nan 8.210 nan 0.000 0.414 165 A N 0.073 122.872 122.820 -0.036 0.000 1.930 165 A HA -0.194 4.170 4.320 0.073 0.000 0.217 165 A C 2.099 179.738 177.584 0.093 0.000 1.175 165 A CA 1.334 53.357 52.037 -0.023 0.000 0.627 165 A CB -0.763 18.159 19.000 -0.131 0.000 0.815 165 A HN 0.360 nan 8.150 nan 0.000 0.443 166 Y N 0.840 121.208 120.300 0.113 0.000 2.200 166 Y HA -0.117 4.478 4.550 0.074 0.000 0.290 166 Y C 2.158 178.106 175.900 0.079 0.000 1.137 166 Y CA 1.136 59.289 58.100 0.089 0.000 1.163 166 Y CB -0.552 37.944 38.460 0.060 0.000 0.988 166 Y HN 0.336 nan 8.280 nan 0.000 0.518 167 N N -1.151 117.689 118.700 0.234 0.000 2.463 167 N HA -0.125 4.659 4.740 0.073 0.000 0.181 167 N C 0.139 175.709 175.510 0.100 0.000 1.078 167 N CA 0.174 53.303 53.050 0.131 0.000 0.902 167 N CB -0.455 38.085 38.487 0.089 0.000 0.970 167 N HN 0.302 nan 8.380 nan 0.000 0.451 168 Y N 2.260 122.581 120.300 0.036 0.000 2.497 168 Y HA 0.086 4.680 4.550 0.073 0.000 0.334 168 Y C 0.286 176.180 175.900 -0.009 0.000 1.199 168 Y CA 0.103 58.206 58.100 0.005 0.000 1.425 168 Y CB 0.469 38.935 38.460 0.011 0.000 1.291 168 Y HN -0.194 nan 8.280 nan 0.000 0.562 169 R N 3.198 123.209 120.500 -0.814 0.000 2.795 169 R HA 0.160 4.544 4.340 0.073 0.000 0.275 169 R C -1.020 174.822 176.300 -0.763 0.000 0.981 169 R CA -1.182 54.582 56.100 -0.561 0.000 0.917 169 R CB 0.876 30.905 30.300 -0.452 0.000 1.202 169 R HN 1.003 nan 8.270 nan 0.000 0.469 170 H N -0.798 118.137 119.070 -0.225 0.000 3.152 170 H HA 0.117 4.717 4.556 0.074 0.000 0.319 170 H C 1.246 176.491 175.328 -0.138 0.000 0.994 170 H CA 1.066 57.051 56.048 -0.105 0.000 1.370 170 H CB 0.170 29.891 29.762 -0.069 0.000 1.322 170 H HN 0.890 nan 8.280 nan 0.000 0.590 171 G N 1.790 110.629 108.800 0.065 0.000 2.347 171 G HA2 -0.346 3.658 3.960 0.073 0.000 0.247 171 G HA3 -0.346 3.658 3.960 0.073 0.000 0.247 171 G C 0.274 175.153 174.900 -0.034 0.000 1.037 171 G CA 0.394 45.518 45.100 0.040 0.000 0.622 171 G HN 0.898 nan 8.290 nan 0.000 0.521 172 Q N 1.990 121.661 119.800 -0.216 0.000 2.421 172 Q HA 0.406 4.790 4.340 0.073 0.000 0.255 172 Q C -2.146 173.907 176.000 0.088 0.000 1.013 172 Q CA -1.031 54.662 55.803 -0.182 0.000 0.895 172 Q CB 0.628 29.101 28.738 -0.442 0.000 1.271 172 Q HN 0.376 nan 8.270 nan 0.000 0.460 173 P HA 0.098 nan 4.420 nan 0.000 0.276 173 P C -0.575 176.875 177.300 0.250 0.000 1.230 173 P CA 0.074 63.267 63.100 0.155 0.000 0.776 173 P CB 0.541 32.290 31.700 0.082 0.000 0.888 174 I N 5.220 125.917 120.570 0.211 0.000 2.581 174 I HA 0.037 4.251 4.170 0.073 0.000 0.285 174 I C -1.768 174.403 176.117 0.090 0.000 1.129 174 I CA -1.699 59.672 61.300 0.119 0.000 1.397 174 I CB -0.419 37.559 38.000 -0.037 0.000 1.399 174 I HN 0.139 nan 8.210 nan 0.000 0.537 175 P HA 0.050 nan 4.420 nan 0.000 0.262 175 P C -0.564 176.752 177.300 0.028 0.000 1.182 175 P CA 0.145 63.279 63.100 0.057 0.000 0.761 175 P CB 0.409 32.142 31.700 0.055 0.000 0.795 176 R N 1.601 122.109 120.500 0.013 0.000 2.490 176 R HA 0.483 4.867 4.340 0.073 0.000 0.278 176 R C -0.458 175.818 176.300 -0.040 0.000 1.069 176 R CA -0.604 55.497 56.100 0.002 0.000 1.080 176 R CB 0.652 30.954 30.300 0.004 0.000 1.030 176 R HN 0.243 nan 8.270 nan 0.000 0.491 177 V N 1.412 121.283 119.914 -0.071 0.000 2.823 177 V HA 0.224 4.388 4.120 0.073 0.000 0.312 177 V C -0.471 175.482 176.094 -0.234 0.000 1.072 177 V CA -0.856 61.326 62.300 -0.196 0.000 0.937 177 V CB 1.981 33.629 31.823 -0.291 0.000 1.013 177 V HN 0.740 nan 8.190 nan 0.000 0.430 178 E N 2.209 122.273 120.200 -0.228 0.000 2.081 178 E HA 0.397 4.791 4.350 0.073 0.000 0.276 178 E C -1.515 174.989 176.600 -0.160 0.000 0.950 178 E CA -0.450 55.875 56.400 -0.124 0.000 0.776 178 E CB 0.686 30.344 29.700 -0.071 0.000 1.094 178 E HN 0.593 nan 8.360 nan 0.000 0.402 179 Y N 3.164 123.486 120.300 0.035 0.000 2.301 179 Y HA 0.163 4.751 4.550 0.064 0.000 0.328 179 Y C 0.930 176.862 175.900 0.052 0.000 1.242 179 Y CA -0.307 57.837 58.100 0.075 0.000 1.323 179 Y CB 0.819 39.309 38.460 0.050 0.000 1.266 179 Y HN 0.416 nan 8.280 nan 0.000 0.527 180 M N 1.683 121.426 119.600 0.238 0.000 2.227 180 M HA 0.082 4.606 4.480 0.073 0.000 0.316 180 M C 1.226 177.610 176.300 0.139 0.000 1.144 180 M CA -0.393 54.996 55.300 0.147 0.000 1.121 180 M CB 0.638 33.317 32.600 0.132 0.000 1.440 180 M HN 0.671 nan 8.290 nan 0.000 0.473 181 E N 1.065 121.321 120.200 0.093 0.000 2.085 181 E HA -0.203 4.191 4.350 0.073 0.000 0.194 181 E C 1.637 178.284 176.600 0.080 0.000 0.994 181 E CA 1.738 58.184 56.400 0.076 0.000 0.801 181 E CB -0.192 29.541 29.700 0.055 0.000 0.743 181 E HN 0.614 nan 8.360 nan 0.000 0.453 182 E N 0.949 121.197 120.200 0.079 0.000 2.077 182 E HA -0.156 4.238 4.350 0.073 0.000 0.193 182 E C 2.005 178.657 176.600 0.087 0.000 0.989 182 E CA 1.164 57.602 56.400 0.064 0.000 0.800 182 E CB -0.095 29.630 29.700 0.042 0.000 0.746 182 E HN 0.387 nan 8.360 nan 0.000 0.452 183 E N 0.372 120.654 120.200 0.137 0.000 2.047 183 E HA -0.143 4.251 4.350 0.073 0.000 0.191 183 E C 1.961 178.633 176.600 0.119 0.000 0.987 183 E CA 0.967 57.466 56.400 0.165 0.000 0.799 183 E CB -0.090 29.787 29.700 0.294 0.000 0.752 183 E HN 0.142 nan 8.360 nan 0.000 0.449 184 K N 1.048 121.512 120.400 0.106 0.000 2.147 184 K HA -0.154 4.210 4.320 0.073 0.000 0.205 184 K C 2.178 178.855 176.600 0.129 0.000 1.049 184 K CA 0.946 57.282 56.287 0.081 0.000 0.936 184 K CB -0.052 32.485 32.500 0.061 0.000 0.722 184 K HN -0.035 nan 8.250 nan 0.000 0.446 185 K N 0.672 121.135 120.400 0.105 0.000 2.057 185 K HA -0.109 4.255 4.320 0.073 0.000 0.206 185 K C 1.858 178.523 176.600 0.108 0.000 1.050 185 K CA 1.577 57.919 56.287 0.093 0.000 0.935 185 K CB 0.043 32.583 32.500 0.067 0.000 0.715 185 K HN -0.006 nan 8.250 nan 0.000 0.439 186 T N 0.817 115.440 114.554 0.115 0.000 2.708 186 T HA -0.185 4.209 4.350 0.073 0.000 0.266 186 T C 1.214 176.004 174.700 0.150 0.000 1.037 186 T CA 1.268 63.439 62.100 0.118 0.000 1.146 186 T CB -0.367 68.562 68.868 0.103 0.000 0.865 186 T HN 0.484 nan 8.240 nan 0.000 0.435 187 W N 2.111 123.409 121.300 -0.005 0.000 2.338 187 W HA -0.121 4.580 4.660 0.068 0.000 0.304 187 W C 2.260 178.812 176.519 0.056 0.000 1.212 187 W CA 1.332 58.671 57.345 -0.010 0.000 1.264 187 W CB -0.916 28.467 29.460 -0.128 0.000 1.142 187 W HN 0.347 nan 8.180 nan 0.000 0.512 188 G N 0.467 109.381 108.800 0.191 0.000 2.446 188 G HA2 -0.301 3.703 3.960 0.073 0.000 0.217 188 G HA3 -0.301 3.703 3.960 0.073 0.000 0.217 188 G C 1.479 176.401 174.900 0.037 0.000 1.168 188 G CA 1.902 47.071 45.100 0.115 0.000 0.771 188 G HN 0.301 nan 8.290 nan 0.000 0.551 189 T N 0.657 115.233 114.554 0.036 0.000 2.737 189 T HA -0.087 4.307 4.350 0.073 0.000 0.265 189 T C 2.563 177.253 174.700 -0.017 0.000 1.038 189 T CA 1.203 63.307 62.100 0.008 0.000 1.144 189 T CB -0.270 68.641 68.868 0.071 0.000 0.866 189 T HN 0.056 nan 8.240 nan 0.000 0.434 190 V N 1.005 120.945 119.914 0.043 0.000 2.261 190 V HA -0.131 4.033 4.120 0.073 0.000 0.246 190 V C 1.979 177.982 176.094 -0.153 0.000 1.047 190 V CA 1.735 64.072 62.300 0.062 0.000 1.015 190 V CB -0.732 31.068 31.823 -0.038 0.000 0.642 190 V HN 0.409 nan 8.190 nan 0.000 0.446 191 F N 0.946 120.606 119.950 -0.484 0.000 2.069 191 F HA -0.221 4.350 4.527 0.073 0.000 0.298 191 F C 2.482 178.113 175.800 -0.282 0.000 1.113 191 F CA 2.082 59.798 58.000 -0.473 0.000 1.214 191 F CB -0.241 38.389 39.000 -0.616 0.000 0.978 191 F HN -0.013 nan 8.300 nan 0.000 0.474 192 K N -0.724 119.657 120.400 -0.031 0.000 2.057 192 K HA -0.141 4.223 4.320 0.073 0.000 0.207 192 K C 1.932 178.353 176.600 -0.299 0.000 1.049 192 K CA 1.950 58.176 56.287 -0.102 0.000 0.931 192 K CB -0.490 31.997 32.500 -0.022 0.000 0.714 192 K HN 0.295 nan 8.250 nan 0.000 0.440 193 T N 1.807 116.129 114.554 -0.387 0.000 2.812 193 T HA -0.053 4.341 4.350 0.073 0.000 0.264 193 T C 1.902 176.265 174.700 -0.560 0.000 1.042 193 T CA 0.857 62.631 62.100 -0.543 0.000 1.140 193 T CB -0.114 68.163 68.868 -0.984 0.000 0.870 193 T HN 0.087 nan 8.240 nan 0.000 0.445 194 L N 0.684 121.549 121.223 -0.597 0.000 2.056 194 L HA -0.049 4.335 4.340 0.073 0.000 0.207 194 L C 2.714 178.749 176.870 -1.391 0.000 1.078 194 L CA 1.271 55.554 54.840 -0.929 0.000 0.749 194 L CB -0.430 41.095 42.059 -0.891 0.000 0.901 194 L HN 0.196 nan 8.230 nan 0.000 0.433 195 K N -0.443 119.307 120.400 -1.083 0.000 2.103 195 K HA -0.226 4.138 4.320 0.073 0.000 0.207 195 K C 2.374 178.684 176.600 -0.484 0.000 1.048 195 K CA 1.666 57.466 56.287 -0.811 0.000 0.930 195 K CB -0.053 32.111 32.500 -0.560 0.000 0.716 195 K HN 0.132 nan 8.250 nan 0.000 0.444 196 S N 0.399 115.845 115.700 -0.423 0.000 2.357 196 S HA -0.047 4.467 4.470 0.073 0.000 0.221 196 S C 1.882 176.330 174.600 -0.254 0.000 1.031 196 S CA 0.856 58.896 58.200 -0.268 0.000 0.982 196 S CB -0.181 62.874 63.200 -0.241 0.000 0.853 196 S HN 0.347 nan 8.310 nan 0.000 0.458 197 L N 0.166 121.155 121.223 -0.389 0.000 2.093 197 L HA -0.079 4.305 4.340 0.073 0.000 0.208 197 L C 2.396 179.182 176.870 -0.139 0.000 1.085 197 L CA 1.148 55.769 54.840 -0.365 0.000 0.755 197 L CB -0.752 40.958 42.059 -0.581 0.000 0.904 197 L HN 0.346 nan 8.230 nan 0.000 0.435 198 Y N 0.841 120.999 120.300 -0.236 0.000 2.193 198 Y HA -0.290 4.304 4.550 0.073 0.000 0.285 198 Y C 2.523 178.363 175.900 -0.099 0.000 1.166 198 Y CA 0.801 58.776 58.100 -0.208 0.000 1.181 198 Y CB -0.918 37.353 38.460 -0.315 0.000 0.976 198 Y HN 0.150 nan 8.280 nan 0.000 0.520 199 K N -0.722 119.722 120.400 0.073 0.000 2.113 199 K HA -0.182 4.183 4.320 0.073 0.000 0.208 199 K C 1.780 178.413 176.600 0.055 0.000 1.047 199 K CA 2.157 58.472 56.287 0.047 0.000 0.928 199 K CB -0.388 32.121 32.500 0.014 0.000 0.716 199 K HN 0.506 nan 8.250 nan 0.000 0.446 200 T N -3.781 110.832 114.554 0.098 0.000 2.985 200 T HA 0.127 4.521 4.350 0.073 0.000 0.254 200 T C 1.355 176.035 174.700 -0.034 0.000 1.021 200 T CA -0.156 61.969 62.100 0.042 0.000 0.957 200 T CB 0.050 68.935 68.868 0.029 0.000 1.047 200 T HN 0.231 nan 8.240 nan 0.000 0.511 201 H N 0.675 119.718 119.070 -0.044 0.000 2.681 201 H HA 0.585 5.186 4.556 0.075 0.000 0.268 201 H C 1.176 176.452 175.328 -0.086 0.000 0.967 201 H CA 0.043 56.052 56.048 -0.065 0.000 1.233 201 H CB 0.634 30.351 29.762 -0.076 0.000 1.445 201 H HN 0.447 nan 8.280 nan 0.000 0.494 202 A N 1.765 124.606 122.820 0.036 0.000 2.302 202 A HA 0.322 4.686 4.320 0.073 0.000 0.285 202 A C 0.804 178.345 177.584 -0.072 0.000 1.105 202 A CA -0.473 51.489 52.037 -0.124 0.000 0.816 202 A CB 0.220 19.027 19.000 -0.322 0.000 1.067 202 A HN 0.534 nan 8.150 nan 0.000 0.489 203 C N 1.102 120.351 119.300 -0.085 0.000 2.656 203 C HA 0.340 4.844 4.460 0.073 0.000 0.391 203 C C 1.494 176.451 174.990 -0.055 0.000 1.300 203 C CA -0.218 58.775 59.018 -0.043 0.000 2.302 203 C CB -0.888 26.821 27.740 -0.051 0.000 2.655 203 C HN 0.940 nan 8.230 nan 0.000 0.656 204 Y N 1.828 122.047 120.300 -0.137 0.000 2.102 204 Y HA -0.188 4.406 4.550 0.074 0.000 0.280 204 Y C 2.255 178.059 175.900 -0.160 0.000 1.178 204 Y CA 2.767 60.791 58.100 -0.127 0.000 1.146 204 Y CB -0.415 37.964 38.460 -0.134 0.000 0.968 204 Y HN 0.845 nan 8.280 nan 0.000 0.504 205 E N -0.756 119.237 120.200 -0.344 0.000 2.070 205 E HA -0.276 4.118 4.350 0.073 0.000 0.197 205 E C 2.000 178.362 176.600 -0.397 0.000 1.004 205 E CA 1.914 58.026 56.400 -0.480 0.000 0.805 205 E CB -0.841 28.356 29.700 -0.838 0.000 0.744 205 E HN 0.725 nan 8.360 nan 0.000 0.451 206 Y N 1.443 121.466 120.300 -0.463 0.000 2.114 206 Y HA -0.224 4.370 4.550 0.072 0.000 0.284 206 Y C 1.772 177.480 175.900 -0.320 0.000 1.143 206 Y CA 1.657 59.523 58.100 -0.390 0.000 1.135 206 Y CB -0.107 38.099 38.460 -0.423 0.000 0.980 206 Y HN 0.018 nan 8.280 nan 0.000 0.499 207 N N -0.748 117.870 118.700 -0.138 0.000 2.289 207 N HA -0.202 4.582 4.740 0.073 0.000 0.184 207 N C 1.572 176.970 175.510 -0.185 0.000 1.016 207 N CA 1.546 54.513 53.050 -0.139 0.000 0.872 207 N CB -0.569 37.873 38.487 -0.076 0.000 0.973 207 N HN 0.536 nan 8.380 nan 0.000 0.433 208 H N 0.176 118.986 119.070 -0.433 0.000 2.470 208 H HA 0.206 4.806 4.556 0.074 0.000 0.289 208 H C 1.853 177.023 175.328 -0.263 0.000 1.033 208 H CA 0.983 56.793 56.048 -0.397 0.000 1.331 208 H CB 0.057 29.454 29.762 -0.608 0.000 1.414 208 H HN 0.147 nan 8.280 nan 0.000 0.545 209 I N -1.294 119.062 120.570 -0.356 0.000 2.585 209 I HA -0.115 4.099 4.170 0.073 0.000 0.254 209 I C 1.752 177.662 176.117 -0.344 0.000 1.129 209 I CA 0.332 61.416 61.300 -0.362 0.000 1.455 209 I CB -0.271 37.526 38.000 -0.338 0.000 1.111 209 I HN 0.158 nan 8.210 nan 0.000 0.433 210 F N 2.963 122.594 119.950 -0.530 0.000 2.115 210 F HA -0.207 4.363 4.527 0.072 0.000 0.300 210 F C -0.626 175.011 175.800 -0.272 0.000 1.092 210 F CA 2.147 59.869 58.000 -0.463 0.000 1.245 210 F CB -1.268 37.459 39.000 -0.455 0.000 0.995 210 F HN 0.035 nan 8.300 nan 0.000 0.481 211 P HA -0.175 nan 4.420 nan 0.000 0.218 211 P C 1.844 179.045 177.300 -0.165 0.000 1.149 211 P CA 1.563 64.605 63.100 -0.098 0.000 0.817 211 P CB -0.109 31.564 31.700 -0.046 0.000 0.785 212 L N -1.703 119.414 121.223 -0.176 0.000 2.093 212 L HA -0.141 4.243 4.340 0.073 0.000 0.208 212 L C 2.385 179.146 176.870 -0.182 0.000 1.085 212 L CA 1.250 56.072 54.840 -0.031 0.000 0.755 212 L CB -1.025 41.013 42.059 -0.036 0.000 0.904 212 L HN -0.015 nan 8.230 nan 0.000 0.435 213 L N -0.348 120.557 121.223 -0.529 0.000 2.093 213 L HA -0.183 4.201 4.340 0.073 0.000 0.208 213 L C 2.544 178.982 176.870 -0.720 0.000 1.085 213 L CA 1.253 55.526 54.840 -0.946 0.000 0.755 213 L CB -0.466 40.683 42.059 -1.517 0.000 0.904 213 L HN 0.291 nan 8.230 nan 0.000 0.435 214 E N 0.023 119.878 120.200 -0.576 0.000 2.106 214 E HA -0.251 4.143 4.350 0.073 0.000 0.192 214 E C 2.099 178.505 176.600 -0.323 0.000 0.984 214 E CA 1.083 57.223 56.400 -0.433 0.000 0.806 214 E CB 0.045 29.582 29.700 -0.272 0.000 0.750 214 E HN 0.348 nan 8.360 nan 0.000 0.458 215 K N -0.173 120.072 120.400 -0.259 0.000 2.166 215 K HA -0.046 4.318 4.320 0.073 0.000 0.201 215 K C 0.908 177.200 176.600 -0.514 0.000 1.052 215 K CA 0.761 56.843 56.287 -0.341 0.000 0.969 215 K CB 0.282 32.521 32.500 -0.435 0.000 0.761 215 K HN 0.100 nan 8.250 nan 0.000 0.459 216 Y N -1.825 118.361 120.300 -0.191 0.000 2.481 216 Y HA 0.190 4.783 4.550 0.073 0.000 0.247 216 Y C 1.212 176.898 175.900 -0.357 0.000 1.151 216 Y CA -0.520 57.484 58.100 -0.159 0.000 1.238 216 Y CB 0.715 39.184 38.460 0.014 0.000 1.179 216 Y HN 0.101 nan 8.280 nan 0.000 0.524 217 C N -0.129 118.933 119.300 -0.397 0.000 3.512 217 C HA 0.527 5.031 4.460 0.073 0.000 0.276 217 C C 1.690 176.670 174.990 -0.017 0.000 1.592 217 C CA 0.505 59.280 59.018 -0.405 0.000 1.803 217 C CB -0.787 26.377 27.740 -0.959 0.000 2.996 217 C HN 0.771 nan 8.230 nan 0.000 0.590 218 G N 1.480 110.285 108.800 0.007 0.000 2.225 218 G HA2 -0.272 3.732 3.960 0.073 0.000 0.267 218 G HA3 -0.272 3.732 3.960 0.073 0.000 0.267 218 G C -0.160 174.779 174.900 0.065 0.000 1.024 218 G CA -0.005 45.186 45.100 0.152 0.000 0.784 218 G HN 0.468 nan 8.290 nan 0.000 0.507 219 F N 1.691 121.362 119.950 -0.466 0.000 2.494 219 F HA 0.510 5.084 4.527 0.079 0.000 0.351 219 F C 1.022 176.371 175.800 -0.753 0.000 1.205 219 F CA -0.433 57.344 58.000 -0.372 0.000 1.125 219 F CB 0.087 38.940 39.000 -0.246 0.000 1.268 219 F HN 0.293 nan 8.300 nan 0.000 0.593 220 H N 0.088 118.937 119.070 -0.368 0.000 2.980 220 H HA 0.226 4.825 4.556 0.072 0.000 0.367 220 H C 0.953 175.812 175.328 -0.783 0.000 1.206 220 H CA -0.836 54.890 56.048 -0.537 0.000 1.126 220 H CB 1.156 30.811 29.762 -0.177 0.000 1.838 220 H HN 0.333 nan 8.280 nan 0.000 0.552 221 E N 0.961 120.893 120.200 -0.448 0.000 2.268 221 E HA -0.142 4.252 4.350 0.073 0.000 0.195 221 E C 0.042 176.703 176.600 0.102 0.000 0.995 221 E CA 1.240 57.579 56.400 -0.102 0.000 0.836 221 E CB -0.084 29.727 29.700 0.184 0.000 0.763 221 E HN 0.754 nan 8.360 nan 0.000 0.491 222 D N 0.466 120.892 120.400 0.044 0.000 2.561 222 D HA 0.138 4.822 4.640 0.073 0.000 0.232 222 D C -0.573 175.705 176.300 -0.038 0.000 1.198 222 D CA -0.556 53.458 54.000 0.023 0.000 0.826 222 D CB -0.704 40.095 40.800 -0.002 0.000 0.992 222 D HN 0.092 nan 8.370 nan 0.000 0.490 223 N N 0.145 118.789 118.700 -0.094 0.000 2.999 223 N HA 0.141 4.925 4.740 0.073 0.000 0.244 223 N C -1.774 173.373 175.510 -0.605 0.000 1.106 223 N CA -0.410 52.497 53.050 -0.238 0.000 1.018 223 N CB 0.856 39.259 38.487 -0.140 0.000 1.600 223 N HN -0.008 nan 8.380 nan 0.000 0.621 224 I N 3.724 123.803 120.570 -0.819 0.000 2.379 224 I HA 0.281 4.495 4.170 0.073 0.000 0.290 224 I C -1.758 173.864 176.117 -0.825 0.000 1.063 224 I CA -1.658 58.810 61.300 -1.388 0.000 1.351 224 I CB 0.686 37.863 38.000 -1.371 0.000 1.410 224 I HN 0.399 nan 8.210 nan 0.000 0.505 225 P HA -0.021 nan 4.420 nan 0.000 0.265 225 P C -0.768 176.388 177.300 -0.240 0.000 1.193 225 P CA -0.112 62.734 63.100 -0.422 0.000 0.765 225 P CB 0.357 31.784 31.700 -0.454 0.000 0.823 226 Q N 2.455 122.205 119.800 -0.083 0.000 2.286 226 Q HA 0.149 4.533 4.340 0.073 0.000 0.257 226 Q C 1.425 177.439 176.000 0.024 0.000 0.941 226 Q CA -0.181 55.624 55.803 0.003 0.000 0.912 226 Q CB 0.906 29.659 28.738 0.025 0.000 1.192 226 Q HN 0.487 nan 8.270 nan 0.000 0.410 227 L N 1.351 122.593 121.223 0.032 0.000 2.081 227 L HA -0.273 4.111 4.340 0.073 0.000 0.212 227 L C 2.069 178.977 176.870 0.064 0.000 1.080 227 L CA 1.363 56.229 54.840 0.043 0.000 0.754 227 L CB -0.267 41.792 42.059 0.000 0.000 0.893 227 L HN 0.627 nan 8.230 nan 0.000 0.433 228 E N 0.710 120.943 120.200 0.055 0.000 2.085 228 E HA -0.228 4.166 4.350 0.073 0.000 0.194 228 E C 1.722 178.380 176.600 0.096 0.000 0.994 228 E CA 1.691 58.133 56.400 0.071 0.000 0.801 228 E CB -0.088 29.651 29.700 0.065 0.000 0.743 228 E HN 0.404 nan 8.360 nan 0.000 0.453 229 D N -0.530 119.927 120.400 0.094 0.000 2.117 229 D HA -0.100 4.584 4.640 0.073 0.000 0.198 229 D C 2.065 178.473 176.300 0.180 0.000 0.982 229 D CA 1.211 55.282 54.000 0.119 0.000 0.828 229 D CB -0.193 40.660 40.800 0.088 0.000 0.967 229 D HN 0.143 nan 8.370 nan 0.000 0.464 230 V N 0.940 120.965 119.914 0.186 0.000 2.343 230 V HA -0.217 3.947 4.120 0.073 0.000 0.247 230 V C 2.647 178.922 176.094 0.301 0.000 1.051 230 V CA 1.805 64.271 62.300 0.276 0.000 1.036 230 V CB -0.575 31.420 31.823 0.287 0.000 0.654 230 V HN 0.182 nan 8.190 nan 0.000 0.451 231 S N -0.955 114.874 115.700 0.214 0.000 2.368 231 S HA -0.243 4.271 4.470 0.073 0.000 0.225 231 S C 2.085 176.789 174.600 0.174 0.000 1.030 231 S CA 1.470 59.782 58.200 0.186 0.000 0.999 231 S CB -0.229 63.044 63.200 0.121 0.000 0.844 231 S HN 0.583 nan 8.310 nan 0.000 0.459 232 Q N -0.025 119.876 119.800 0.168 0.000 2.084 232 Q HA -0.085 4.299 4.340 0.073 0.000 0.202 232 Q C 1.844 177.940 176.000 0.159 0.000 0.978 232 Q CA 1.326 57.214 55.803 0.143 0.000 0.844 232 Q CB -0.777 28.042 28.738 0.136 0.000 0.898 232 Q HN 0.719 nan 8.270 nan 0.000 0.426 233 F N 1.069 121.069 119.950 0.083 0.000 2.075 233 F HA -0.166 4.405 4.527 0.074 0.000 0.297 233 F C 2.066 177.907 175.800 0.069 0.000 1.113 233 F CA 1.081 59.122 58.000 0.069 0.000 1.218 233 F CB -0.387 38.654 39.000 0.069 0.000 0.984 233 F HN -0.026 nan 8.300 nan 0.000 0.472 234 L N 0.066 121.346 121.223 0.095 0.000 2.042 234 L HA -0.292 4.092 4.340 0.073 0.000 0.210 234 L C 2.561 179.428 176.870 -0.005 0.000 1.076 234 L CA 1.704 56.566 54.840 0.037 0.000 0.749 234 L CB -0.791 41.413 42.059 0.241 0.000 0.893 234 L HN 0.276 nan 8.230 nan 0.000 0.432 235 Q N -0.832 118.987 119.800 0.032 0.000 2.135 235 Q HA -0.224 4.160 4.340 0.073 0.000 0.204 235 Q C 2.206 178.181 176.000 -0.041 0.000 0.981 235 Q CA 2.219 58.035 55.803 0.021 0.000 0.856 235 Q CB -0.274 28.486 28.738 0.038 0.000 0.902 235 Q HN 0.666 nan 8.270 nan 0.000 0.425 236 T N -2.634 111.851 114.554 -0.114 0.000 2.951 236 T HA -0.081 4.313 4.350 0.073 0.000 0.268 236 T C 2.051 176.631 174.700 -0.200 0.000 1.073 236 T CA 0.997 63.008 62.100 -0.147 0.000 1.134 236 T CB -0.458 68.311 68.868 -0.165 0.000 0.884 236 T HN 0.269 nan 8.240 nan 0.000 0.479 237 C N 2.017 121.140 119.300 -0.295 0.000 2.518 237 C HA 0.187 4.691 4.460 0.073 0.000 0.279 237 C C 2.743 177.691 174.990 -0.069 0.000 1.279 237 C CA 1.099 59.968 59.018 -0.249 0.000 1.703 237 C CB -0.685 26.837 27.740 -0.363 0.000 2.072 237 C HN 0.843 nan 8.230 nan 0.000 0.487 238 T N -4.482 110.082 114.554 0.016 0.000 3.186 238 T HA 0.415 4.810 4.350 0.073 0.000 0.292 238 T C 1.122 175.901 174.700 0.132 0.000 0.915 238 T CA 1.056 63.228 62.100 0.121 0.000 0.902 238 T CB 0.192 69.213 68.868 0.254 0.000 1.192 238 T HN 0.918 nan 8.240 nan 0.000 0.563 239 G N 1.108 109.953 108.800 0.075 0.000 2.176 239 G HA2 -0.220 3.784 3.960 0.073 0.000 0.253 239 G HA3 -0.220 3.784 3.960 0.073 0.000 0.253 239 G C -0.139 174.766 174.900 0.007 0.000 0.979 239 G CA -0.286 44.829 45.100 0.025 0.000 0.641 239 G HN 0.543 nan 8.290 nan 0.000 0.530 240 F N 2.007 121.954 119.950 -0.005 0.000 2.459 240 F HA 0.599 5.170 4.527 0.073 0.000 0.346 240 F C 1.357 177.159 175.800 0.004 0.000 1.128 240 F CA 0.399 58.383 58.000 -0.027 0.000 1.268 240 F CB 0.730 39.696 39.000 -0.056 0.000 1.161 240 F HN 0.408 nan 8.300 nan 0.000 0.583 241 R N 3.588 124.168 120.500 0.133 0.000 2.837 241 R HA 0.753 5.137 4.340 0.073 0.000 0.271 241 R C -1.986 174.378 176.300 0.106 0.000 0.993 241 R CA -1.011 55.155 56.100 0.110 0.000 0.931 241 R CB 1.391 31.717 30.300 0.044 0.000 1.206 241 R HN 0.577 nan 8.270 nan 0.000 0.474 242 L N 1.181 122.445 121.223 0.069 0.000 2.360 242 L HA 0.579 4.963 4.340 0.073 0.000 0.271 242 L C 0.151 176.932 176.870 -0.147 0.000 1.057 242 L CA -1.164 53.659 54.840 -0.028 0.000 0.803 242 L CB 1.261 43.314 42.059 -0.009 0.000 1.207 242 L HN 0.529 nan 8.230 nan 0.000 0.445 243 R N 3.522 123.858 120.500 -0.272 0.000 2.507 243 R HA 0.348 4.732 4.340 0.073 0.000 0.298 243 R C -2.775 173.334 176.300 -0.319 0.000 1.087 243 R CA -2.079 53.824 56.100 -0.327 0.000 0.917 243 R CB 1.898 31.977 30.300 -0.369 0.000 1.173 243 R HN 0.232 nan 8.270 nan 0.000 0.472 244 P HA 0.033 nan 4.420 nan 0.000 0.267 244 P C -0.266 176.964 177.300 -0.116 0.000 1.205 244 P CA 0.024 62.955 63.100 -0.283 0.000 0.765 244 P CB 0.985 32.468 31.700 -0.361 0.000 0.828 245 V N -0.440 119.462 119.914 -0.021 0.000 2.914 245 V HA 0.680 4.844 4.120 0.073 0.000 0.314 245 V C 1.317 177.439 176.094 0.046 0.000 1.084 245 V CA -0.551 61.790 62.300 0.067 0.000 0.963 245 V CB 1.209 33.135 31.823 0.172 0.000 1.025 245 V HN 0.456 nan 8.190 nan 0.000 0.432 246 A N 1.833 124.648 122.820 -0.008 0.000 2.070 246 A HA 0.563 4.927 4.320 0.073 0.000 0.220 246 A C 1.342 179.004 177.584 0.129 0.000 1.159 246 A CA 1.702 53.700 52.037 -0.065 0.000 0.656 246 A CB -0.694 18.118 19.000 -0.313 0.000 0.800 246 A HN 2.266 nan 8.150 nan 0.000 0.453 247 G N -2.291 106.616 108.800 0.179 0.000 2.335 247 G HA2 0.402 4.406 3.960 0.073 0.000 0.291 247 G HA3 0.402 4.406 3.960 0.073 0.000 0.291 247 G C -1.060 173.946 174.900 0.177 0.000 1.261 247 G CA -0.349 44.897 45.100 0.244 0.000 0.871 247 G HN 0.663 nan 8.290 nan 0.000 0.491 248 L N 0.858 122.160 121.223 0.132 0.000 2.601 248 L HA 0.438 4.822 4.340 0.073 0.000 0.277 248 L C 0.117 177.019 176.870 0.052 0.000 1.219 248 L CA 0.381 55.250 54.840 0.049 0.000 0.915 248 L CB -0.289 41.698 42.059 -0.120 0.000 1.160 248 L HN 0.420 nan 8.230 nan 0.000 0.494 249 L N 3.810 125.080 121.223 0.078 0.000 2.331 249 L HA 0.542 4.926 4.340 0.073 0.000 0.268 249 L C 0.595 177.492 176.870 0.044 0.000 1.015 249 L CA -0.862 54.025 54.840 0.079 0.000 0.807 249 L CB 1.757 43.883 42.059 0.112 0.000 1.293 249 L HN 0.809 nan 8.230 nan 0.000 0.451 250 S N -0.646 115.064 115.700 0.018 0.000 2.584 250 S HA 0.083 4.597 4.470 0.073 0.000 0.270 250 S C 0.979 175.609 174.600 0.051 0.000 1.346 250 S CA -0.492 57.720 58.200 0.019 0.000 1.018 250 S CB 1.332 64.529 63.200 -0.004 0.000 0.899 250 S HN 0.580 nan 8.310 nan 0.000 0.542 251 S N 0.971 116.716 115.700 0.076 0.000 2.370 251 S HA -0.144 4.370 4.470 0.073 0.000 0.226 251 S C 1.947 176.596 174.600 0.082 0.000 1.033 251 S CA 1.294 59.558 58.200 0.107 0.000 1.011 251 S CB -0.548 62.720 63.200 0.115 0.000 0.852 251 S HN 0.782 nan 8.310 nan 0.000 0.457 252 R N 1.178 121.696 120.500 0.030 0.000 2.083 252 R HA -0.153 4.231 4.340 0.073 0.000 0.237 252 R C 1.414 177.649 176.300 -0.109 0.000 1.137 252 R CA 1.954 58.048 56.100 -0.010 0.000 0.951 252 R CB -0.361 29.937 30.300 -0.002 0.000 0.851 252 R HN 0.287 nan 8.270 nan 0.000 0.434 253 D N -0.172 120.071 120.400 -0.262 0.000 2.117 253 D HA -0.171 4.513 4.640 0.073 0.000 0.198 253 D C 1.598 177.734 176.300 -0.274 0.000 0.982 253 D CA 1.004 54.604 54.000 -0.667 0.000 0.828 253 D CB -0.406 39.790 40.800 -1.007 0.000 0.967 253 D HN 0.198 nan 8.370 nan 0.000 0.464 254 F N 1.440 121.291 119.950 -0.164 0.000 2.075 254 F HA -0.122 4.449 4.527 0.073 0.000 0.297 254 F C 2.164 178.018 175.800 0.090 0.000 1.113 254 F CA 1.179 59.192 58.000 0.021 0.000 1.218 254 F CB -0.325 38.715 39.000 0.067 0.000 0.984 254 F HN -0.132 nan 8.300 nan 0.000 0.472 255 L N -0.246 121.032 121.223 0.093 0.000 2.046 255 L HA -0.149 4.235 4.340 0.073 0.000 0.208 255 L C 2.792 179.658 176.870 -0.007 0.000 1.077 255 L CA 1.312 56.151 54.840 -0.003 0.000 0.747 255 L CB -1.632 40.440 42.059 0.021 0.000 0.896 255 L HN 0.342 nan 8.230 nan 0.000 0.432 256 G N -0.247 108.571 108.800 0.030 0.000 2.450 256 G HA2 -0.201 3.803 3.960 0.073 0.000 0.220 256 G HA3 -0.201 3.803 3.960 0.073 0.000 0.220 256 G C 1.578 176.639 174.900 0.268 0.000 1.130 256 G CA 0.768 45.945 45.100 0.129 0.000 0.760 256 G HN 0.497 nan 8.290 nan 0.000 0.557 257 G N 1.001 109.952 108.800 0.251 0.000 2.402 257 G HA2 -0.128 3.876 3.960 0.073 0.000 0.216 257 G HA3 -0.128 3.876 3.960 0.073 0.000 0.216 257 G C 1.753 176.741 174.900 0.145 0.000 1.162 257 G CA 0.645 45.955 45.100 0.350 0.000 0.777 257 G HN 0.433 nan 8.290 nan 0.000 0.539 258 L N 0.794 122.016 121.223 -0.001 0.000 2.187 258 L HA -0.087 4.297 4.340 0.073 0.000 0.213 258 L C 3.296 180.082 176.870 -0.139 0.000 1.100 258 L CA 0.769 55.588 54.840 -0.036 0.000 0.765 258 L CB -0.433 41.633 42.059 0.011 0.000 0.904 258 L HN 0.302 nan 8.230 nan 0.000 0.437 259 A N -0.071 122.671 122.820 -0.130 0.000 2.019 259 A HA -0.143 4.221 4.320 0.073 0.000 0.219 259 A C 1.623 178.707 177.584 -0.833 0.000 1.164 259 A CA 1.382 53.176 52.037 -0.406 0.000 0.644 259 A CB -0.540 18.227 19.000 -0.388 0.000 0.805 259 A HN 0.406 nan 8.150 nan 0.000 0.449 260 F N -1.109 118.520 119.950 -0.535 0.000 2.641 260 F HA 0.327 4.899 4.527 0.074 0.000 0.302 260 F C 0.821 176.290 175.800 -0.552 0.000 1.098 260 F CA -0.243 57.388 58.000 -0.615 0.000 1.318 260 F CB 0.023 38.869 39.000 -0.257 0.000 1.035 260 F HN 0.083 nan 8.300 nan 0.000 0.551 261 R N 0.244 120.381 120.500 -0.606 0.000 3.422 261 R HA -0.131 4.254 4.340 0.073 0.000 0.267 261 R C -1.181 174.501 176.300 -1.029 0.000 1.074 261 R CA 0.152 55.428 56.100 -1.372 0.000 0.718 261 R CB -2.225 27.377 30.300 -1.163 0.000 1.157 261 R HN 0.076 nan 8.270 nan 0.000 0.440 262 V N 1.725 121.373 119.914 -0.443 0.000 2.448 262 V HA 0.418 4.582 4.120 0.073 0.000 0.295 262 V C -0.251 175.821 176.094 -0.037 0.000 1.025 262 V CA -0.693 61.496 62.300 -0.186 0.000 0.859 262 V CB 1.611 33.330 31.823 -0.174 0.000 0.988 262 V HN 0.208 nan 8.190 nan 0.000 0.431 263 F N 5.099 124.962 119.950 -0.146 0.000 2.332 263 F HA 0.575 5.147 4.527 0.075 0.000 0.368 263 F C 0.161 175.917 175.800 -0.074 0.000 1.110 263 F CA -1.218 56.702 58.000 -0.134 0.000 1.087 263 F CB 0.427 39.321 39.000 -0.177 0.000 1.235 263 F HN 0.595 nan 8.300 nan 0.000 0.470 264 H N 5.254 124.289 119.070 -0.059 0.000 3.017 264 H HA 0.276 4.875 4.556 0.072 0.000 0.276 264 H C -0.076 174.990 175.328 -0.438 0.000 1.062 264 H CA 0.365 56.345 56.048 -0.114 0.000 1.486 264 H CB 0.387 30.244 29.762 0.159 0.000 1.507 264 H HN 0.726 nan 8.280 nan 0.000 0.508 265 C N 4.418 123.424 119.300 -0.490 0.000 2.456 265 C HA 0.572 5.076 4.460 0.073 0.000 0.325 265 C C 0.679 175.542 174.990 -0.211 0.000 1.217 265 C CA -0.453 58.232 59.018 -0.554 0.000 1.687 265 C CB 0.059 27.414 27.740 -0.642 0.000 2.270 265 C HN 0.999 nan 8.230 nan 0.000 0.499 266 T N 2.131 116.595 114.554 -0.150 0.000 2.874 266 T HA 0.304 4.698 4.350 0.073 0.000 0.281 266 T C 0.298 174.866 174.700 -0.220 0.000 0.994 266 T CA -0.153 61.847 62.100 -0.167 0.000 1.015 266 T CB 1.406 70.062 68.868 -0.354 0.000 1.028 266 T HN 0.873 nan 8.240 nan 0.000 0.523 267 Q N -0.428 119.237 119.800 -0.225 0.000 2.280 267 Q HA 0.185 4.569 4.340 0.073 0.000 0.244 267 Q C -0.435 175.237 176.000 -0.547 0.000 0.847 267 Q CA -0.510 55.168 55.803 -0.208 0.000 0.945 267 Q CB 0.370 29.116 28.738 0.013 0.000 1.115 267 Q HN 0.837 nan 8.270 nan 0.000 0.513 268 Y N -0.758 119.130 120.300 -0.686 0.000 2.298 268 Y HA 0.532 5.124 4.550 0.070 0.000 0.329 268 Y C -0.452 175.263 175.900 -0.309 0.000 1.293 268 Y CA -1.268 56.254 58.100 -0.963 0.000 1.388 268 Y CB 0.509 38.609 38.460 -0.600 0.000 1.309 268 Y HN -0.031 nan 8.280 nan 0.000 0.544 269 I N 2.740 123.345 120.570 0.058 0.000 2.693 269 I HA 0.406 4.620 4.170 0.073 0.000 0.303 269 I C -0.194 176.143 176.117 0.367 0.000 1.025 269 I CA -1.577 59.808 61.300 0.142 0.000 1.086 269 I CB 1.464 39.529 38.000 0.108 0.000 1.268 269 I HN 0.960 nan 8.210 nan 0.000 0.440 270 R N 5.233 125.881 120.500 0.248 0.000 2.758 270 R HA 0.021 4.405 4.340 0.073 0.000 0.263 270 R C -0.105 176.251 176.300 0.094 0.000 1.010 270 R CA -0.269 55.949 56.100 0.195 0.000 1.114 270 R CB 0.103 30.443 30.300 0.067 0.000 0.985 270 R HN 0.640 nan 8.270 nan 0.000 0.439 271 H N 1.130 120.034 119.070 -0.277 0.000 3.034 271 H HA -0.038 4.565 4.556 0.078 0.000 0.324 271 H C 1.114 176.327 175.328 -0.191 0.000 1.015 271 H CA 1.188 56.916 56.048 -0.533 0.000 1.429 271 H CB 1.056 30.351 29.762 -0.779 0.000 1.429 271 H HN 0.889 nan 8.280 nan 0.000 0.585 272 G N 2.733 111.294 108.800 -0.399 0.000 2.535 272 G HA2 -0.255 3.749 3.960 0.073 0.000 0.218 272 G HA3 -0.255 3.749 3.960 0.073 0.000 0.218 272 G C 1.577 176.462 174.900 -0.024 0.000 1.122 272 G CA 0.730 45.740 45.100 -0.150 0.000 0.769 272 G HN 0.637 nan 8.290 nan 0.000 0.549 273 S N -1.104 114.661 115.700 0.109 0.000 2.489 273 S HA 0.117 4.631 4.470 0.073 0.000 0.228 273 S C 1.124 175.793 174.600 0.115 0.000 0.995 273 S CA 0.749 59.047 58.200 0.163 0.000 0.934 273 S CB 0.157 63.512 63.200 0.259 0.000 0.771 273 S HN 0.293 nan 8.310 nan 0.000 0.522 274 K N 1.718 122.180 120.400 0.103 0.000 2.992 274 K HA 0.315 4.679 4.320 0.073 0.000 0.178 274 K C -2.424 174.192 176.600 0.027 0.000 1.122 274 K CA -1.588 54.742 56.287 0.073 0.000 0.926 274 K CB 1.299 33.856 32.500 0.094 0.000 1.121 274 K HN 0.032 nan 8.250 nan 0.000 0.610 275 P HA -0.181 nan 4.420 nan 0.000 0.221 275 P C 1.187 178.292 177.300 -0.324 0.000 1.150 275 P CA 0.946 64.036 63.100 -0.017 0.000 0.800 275 P CB 0.044 31.835 31.700 0.152 0.000 0.787 276 M N -2.291 117.003 119.600 -0.510 0.000 2.279 276 M HA -0.006 4.518 4.480 0.073 0.000 0.264 276 M C 0.502 176.571 176.300 -0.385 0.000 1.062 276 M CA 1.436 56.080 55.300 -1.093 0.000 1.099 276 M CB -0.865 31.440 32.600 -0.492 0.000 1.394 276 M HN -0.054 nan 8.290 nan 0.000 0.426 277 Y N -1.530 118.642 120.300 -0.213 0.000 2.573 277 Y HA 0.497 5.092 4.550 0.075 0.000 0.328 277 Y C -1.753 174.159 175.900 0.019 0.000 1.170 277 Y CA -0.816 57.273 58.100 -0.018 0.000 1.078 277 Y CB 1.154 39.730 38.460 0.193 0.000 1.341 277 Y HN 0.073 nan 8.280 nan 0.000 0.459 278 T N 6.254 120.249 114.554 -0.931 0.000 3.041 278 T HA 0.424 4.818 4.350 0.073 0.000 0.321 278 T C -3.028 171.172 174.700 -0.833 0.000 1.184 278 T CA -1.612 60.100 62.100 -0.646 0.000 1.050 278 T CB 1.886 70.602 68.868 -0.253 0.000 1.159 278 T HN 0.473 nan 8.240 nan 0.000 0.469 279 P HA 0.404 nan 4.420 nan 0.000 0.228 279 P C -0.632 176.802 177.300 0.224 0.000 1.764 279 P CA -0.080 62.966 63.100 -0.089 0.000 0.929 279 P CB 0.148 31.848 31.700 0.001 0.000 1.675 280 E N 1.106 121.395 120.200 0.149 0.000 2.392 280 E HA 0.282 4.676 4.350 0.073 0.000 0.279 280 E C -2.930 173.783 176.600 0.188 0.000 0.964 280 E CA -1.900 54.685 56.400 0.309 0.000 0.777 280 E CB 2.501 32.413 29.700 0.355 0.000 1.249 280 E HN 0.043 nan 8.360 nan 0.000 0.449 281 P HA 0.095 nan 4.420 nan 0.000 0.247 281 P C -0.555 176.810 177.300 0.108 0.000 1.756 281 P CA -0.219 63.005 63.100 0.207 0.000 1.117 281 P CB 0.064 31.956 31.700 0.319 0.000 1.869 282 D N 1.895 122.310 120.400 0.024 0.000 2.433 282 D HA 0.022 4.706 4.640 0.073 0.000 0.255 282 D C 1.355 177.568 176.300 -0.144 0.000 1.226 282 D CA -0.826 52.995 54.000 -0.298 0.000 1.015 282 D CB 0.876 41.622 40.800 -0.090 0.000 1.091 282 D HN 0.123 nan 8.370 nan 0.000 0.527 283 I N -0.272 120.158 120.570 -0.233 0.000 2.335 283 I HA -0.287 3.928 4.170 0.073 0.000 0.251 283 I C 1.920 178.147 176.117 0.184 0.000 1.129 283 I CA 1.097 62.370 61.300 -0.045 0.000 1.402 283 I CB 0.034 37.965 38.000 -0.115 0.000 1.069 283 I HN 0.385 nan 8.210 nan 0.000 0.424 284 C N -0.035 119.392 119.300 0.213 0.000 2.432 284 C HA -0.205 4.299 4.460 0.073 0.000 0.277 284 C C 2.687 177.812 174.990 0.225 0.000 1.249 284 C CA 1.370 60.534 59.018 0.243 0.000 1.725 284 C CB -1.541 26.260 27.740 0.103 0.000 2.028 284 C HN 0.650 nan 8.230 nan 0.000 0.477 285 H N 1.471 120.611 119.070 0.116 0.000 2.321 285 H HA -0.100 4.500 4.556 0.072 0.000 0.300 285 H C 2.181 177.685 175.328 0.293 0.000 1.087 285 H CA 1.997 58.126 56.048 0.134 0.000 1.319 285 H CB -0.161 29.666 29.762 0.108 0.000 1.379 285 H HN 0.418 nan 8.280 nan 0.000 0.501 286 E N 0.456 120.819 120.200 0.272 0.000 2.051 286 E HA -0.144 4.250 4.350 0.073 0.000 0.192 286 E C 2.611 179.497 176.600 0.475 0.000 0.991 286 E CA 1.190 57.866 56.400 0.460 0.000 0.799 286 E CB -0.364 29.565 29.700 0.382 0.000 0.748 286 E HN 0.522 nan 8.360 nan 0.000 0.449 287 L N 0.148 121.610 121.223 0.399 0.000 2.095 287 L HA -0.055 4.329 4.340 0.073 0.000 0.204 287 L C 2.528 179.733 176.870 0.557 0.000 1.080 287 L CA 0.680 55.812 54.840 0.488 0.000 0.759 287 L CB -0.236 42.056 42.059 0.387 0.000 0.914 287 L HN 0.059 nan 8.230 nan 0.000 0.439 288 L N -1.315 120.165 121.223 0.428 0.000 2.354 288 L HA 0.109 4.493 4.340 0.073 0.000 0.212 288 L C 2.420 179.455 176.870 0.276 0.000 1.091 288 L CA 0.704 55.820 54.840 0.460 0.000 0.828 288 L CB -0.568 41.701 42.059 0.349 0.000 0.973 288 L HN 0.213 nan 8.230 nan 0.000 0.461 289 G N -1.443 107.385 108.800 0.048 0.000 2.486 289 G HA2 -0.094 3.910 3.960 0.073 0.000 0.210 289 G HA3 -0.094 3.910 3.960 0.073 0.000 0.210 289 G C 1.412 176.081 174.900 -0.385 0.000 1.168 289 G CA 0.050 45.001 45.100 -0.248 0.000 0.820 289 G HN 0.235 nan 8.290 nan 0.000 0.544 290 H N -0.256 118.681 119.070 -0.222 0.000 2.337 290 H HA 0.117 4.717 4.556 0.072 0.000 0.311 290 H C 2.918 178.066 175.328 -0.299 0.000 1.054 290 H CA 0.882 56.702 56.048 -0.381 0.000 1.385 290 H CB -0.263 29.243 29.762 -0.427 0.000 1.437 290 H HN 0.067 nan 8.280 nan 0.000 0.553 291 V N 2.036 122.072 119.914 0.203 0.000 2.250 291 V HA -0.245 3.919 4.120 0.073 0.000 0.253 291 V C -0.537 175.605 176.094 0.080 0.000 1.065 291 V CA 2.396 64.864 62.300 0.280 0.000 1.039 291 V CB -1.474 30.612 31.823 0.438 0.000 0.647 291 V HN 0.330 nan 8.190 nan 0.000 0.446 292 P HA -0.181 nan 4.420 nan 0.000 0.215 292 P C 1.895 179.049 177.300 -0.242 0.000 1.163 292 P CA 1.632 64.605 63.100 -0.212 0.000 0.894 292 P CB -0.102 31.365 31.700 -0.388 0.000 0.791 293 L N -3.171 117.833 121.223 -0.363 0.000 2.217 293 L HA -0.097 4.287 4.340 0.073 0.000 0.211 293 L C 2.141 178.862 176.870 -0.248 0.000 1.107 293 L CA 0.892 55.410 54.840 -0.537 0.000 0.783 293 L CB -0.778 40.525 42.059 -1.260 0.000 0.919 293 L HN -0.088 nan 8.230 nan 0.000 0.442 294 F N 0.263 120.118 119.950 -0.158 0.000 2.451 294 F HA -0.139 4.431 4.527 0.072 0.000 0.299 294 F C 2.703 178.436 175.800 -0.112 0.000 1.101 294 F CA 1.010 58.873 58.000 -0.229 0.000 1.436 294 F CB -0.688 38.005 39.000 -0.511 0.000 1.074 294 F HN 0.143 nan 8.300 nan 0.000 0.553 295 S N -1.809 113.956 115.700 0.109 0.000 2.593 295 S HA -0.011 4.503 4.470 0.073 0.000 0.217 295 S C 0.362 174.990 174.600 0.046 0.000 0.966 295 S CA -0.291 57.948 58.200 0.066 0.000 0.914 295 S CB -0.541 62.702 63.200 0.070 0.000 0.776 295 S HN 0.287 nan 8.310 nan 0.000 0.523 296 D N 1.227 121.679 120.400 0.086 0.000 2.249 296 D HA 0.306 4.990 4.640 0.073 0.000 0.246 296 D C 1.145 177.558 176.300 0.188 0.000 1.114 296 D CA -0.676 53.389 54.000 0.109 0.000 0.854 296 D CB 1.100 41.970 40.800 0.117 0.000 1.132 296 D HN 0.079 nan 8.370 nan 0.000 0.461 297 R N 2.576 123.160 120.500 0.140 0.000 2.094 297 R HA -0.195 4.189 4.340 0.073 0.000 0.239 297 R C 1.803 178.217 176.300 0.191 0.000 1.137 297 R CA 1.922 58.111 56.100 0.148 0.000 0.943 297 R CB -0.406 29.952 30.300 0.097 0.000 0.850 297 R HN 0.501 nan 8.270 nan 0.000 0.433 298 S N -0.600 115.215 115.700 0.192 0.000 2.368 298 S HA -0.169 4.345 4.470 0.073 0.000 0.225 298 S C 1.697 176.463 174.600 0.276 0.000 1.030 298 S CA 1.276 59.597 58.200 0.202 0.000 0.999 298 S CB -0.400 62.906 63.200 0.178 0.000 0.844 298 S HN 0.470 nan 8.310 nan 0.000 0.459 299 F N 2.072 122.147 119.950 0.208 0.000 2.186 299 F HA 0.107 4.678 4.527 0.073 0.000 0.299 299 F C 2.255 178.266 175.800 0.352 0.000 1.090 299 F CA 1.018 59.185 58.000 0.278 0.000 1.307 299 F CB -0.667 38.461 39.000 0.214 0.000 1.019 299 F HN 0.277 nan 8.300 nan 0.000 0.489 300 A N -0.247 122.830 122.820 0.430 0.000 1.902 300 A HA -0.264 4.100 4.320 0.073 0.000 0.217 300 A C 2.207 180.015 177.584 0.373 0.000 1.181 300 A CA 1.803 54.121 52.037 0.469 0.000 0.623 300 A CB -1.008 18.283 19.000 0.486 0.000 0.818 300 A HN 0.561 nan 8.150 nan 0.000 0.443 301 Q N -1.658 118.292 119.800 0.251 0.000 2.119 301 Q HA -0.181 4.204 4.340 0.073 0.000 0.201 301 Q C 1.851 177.923 176.000 0.120 0.000 0.972 301 Q CA 1.780 57.677 55.803 0.158 0.000 0.847 301 Q CB -0.279 28.538 28.738 0.131 0.000 0.903 301 Q HN 0.689 nan 8.270 nan 0.000 0.433 302 F N 0.737 120.667 119.950 -0.032 0.000 2.095 302 F HA -0.196 4.375 4.527 0.073 0.000 0.298 302 F C 2.141 177.877 175.800 -0.106 0.000 1.104 302 F CA 1.944 59.872 58.000 -0.120 0.000 1.232 302 F CB -0.667 38.174 39.000 -0.265 0.000 0.987 302 F HN -0.018 nan 8.300 nan 0.000 0.475 303 S N 0.153 115.607 115.700 -0.410 0.000 2.359 303 S HA -0.318 4.196 4.470 0.073 0.000 0.224 303 S C 2.012 176.553 174.600 -0.100 0.000 1.035 303 S CA 1.537 59.562 58.200 -0.292 0.000 1.018 303 S CB -0.701 62.642 63.200 0.239 0.000 0.876 303 S HN 0.660 nan 8.310 nan 0.000 0.448 304 Q N 0.947 120.758 119.800 0.018 0.000 2.124 304 Q HA -0.185 4.199 4.340 0.073 0.000 0.202 304 Q C 2.150 178.061 176.000 -0.148 0.000 0.977 304 Q CA 1.556 57.307 55.803 -0.086 0.000 0.850 304 Q CB -0.142 28.527 28.738 -0.115 0.000 0.901 304 Q HN 0.685 nan 8.270 nan 0.000 0.429 305 E N 0.530 120.648 120.200 -0.136 0.000 2.077 305 E HA -0.205 4.189 4.350 0.073 0.000 0.193 305 E C 2.109 178.617 176.600 -0.153 0.000 0.989 305 E CA 1.569 57.894 56.400 -0.126 0.000 0.800 305 E CB -0.347 29.310 29.700 -0.072 0.000 0.746 305 E HN 0.682 nan 8.360 nan 0.000 0.452 306 I N -2.193 118.243 120.570 -0.224 0.000 2.394 306 I HA 0.024 4.239 4.170 0.073 0.000 0.251 306 I C 2.289 178.343 176.117 -0.106 0.000 1.136 306 I CA 1.429 62.635 61.300 -0.157 0.000 1.425 306 I CB -0.657 37.225 38.000 -0.196 0.000 1.079 306 I HN 0.063 nan 8.210 nan 0.000 0.425 307 G N 2.125 110.854 108.800 -0.118 0.000 2.402 307 G HA2 -0.118 3.886 3.960 0.073 0.000 0.216 307 G HA3 -0.118 3.886 3.960 0.073 0.000 0.216 307 G C 1.717 176.544 174.900 -0.122 0.000 1.162 307 G CA 0.771 45.815 45.100 -0.094 0.000 0.777 307 G HN 0.410 nan 8.290 nan 0.000 0.539 308 L N 0.671 121.795 121.223 -0.165 0.000 2.083 308 L HA -0.056 4.328 4.340 0.073 0.000 0.209 308 L C 3.318 180.091 176.870 -0.160 0.000 1.083 308 L CA 0.993 55.727 54.840 -0.177 0.000 0.752 308 L CB -0.282 41.672 42.059 -0.174 0.000 0.899 308 L HN 0.312 nan 8.230 nan 0.000 0.433 309 A N -0.475 122.256 122.820 -0.148 0.000 2.066 309 A HA -0.144 4.220 4.320 0.073 0.000 0.218 309 A C 2.451 179.930 177.584 -0.174 0.000 1.157 309 A CA 1.516 53.450 52.037 -0.171 0.000 0.670 309 A CB -0.415 18.498 19.000 -0.146 0.000 0.804 309 A HN 0.507 nan 8.150 nan 0.000 0.453 310 S N -0.473 115.154 115.700 -0.122 0.000 2.478 310 S HA 0.187 4.701 4.470 0.073 0.000 0.222 310 S C 0.641 175.165 174.600 -0.126 0.000 1.008 310 S CA -0.305 57.843 58.200 -0.086 0.000 0.928 310 S CB -0.678 62.507 63.200 -0.024 0.000 0.781 310 S HN 0.368 nan 8.310 nan 0.000 0.518 311 L N 2.606 123.718 121.223 -0.186 0.000 2.660 311 L HA 0.245 4.629 4.340 0.073 0.000 0.272 311 L C 1.596 178.134 176.870 -0.554 0.000 1.194 311 L CA 0.702 55.348 54.840 -0.322 0.000 0.945 311 L CB -0.549 41.306 42.059 -0.341 0.000 1.212 311 L HN 0.568 nan 8.230 nan 0.000 0.490 312 G N 2.465 111.007 108.800 -0.431 0.000 2.166 312 G HA2 -0.286 3.718 3.960 0.073 0.000 0.260 312 G HA3 -0.286 3.718 3.960 0.073 0.000 0.260 312 G C 0.444 175.340 174.900 -0.006 0.000 0.986 312 G CA 0.195 45.179 45.100 -0.192 0.000 0.683 312 G HN 0.957 nan 8.290 nan 0.000 0.527 313 A N 0.147 122.928 122.820 -0.065 0.000 2.351 313 A HA 0.731 5.095 4.320 0.073 0.000 0.257 313 A C -1.369 176.266 177.584 0.085 0.000 1.087 313 A CA -0.959 51.054 52.037 -0.039 0.000 0.798 313 A CB 0.456 19.411 19.000 -0.076 0.000 1.033 313 A HN 0.187 nan 8.150 nan 0.000 0.488 314 P HA 0.051 nan 4.420 nan 0.000 0.267 314 P C 0.083 177.495 177.300 0.188 0.000 1.200 314 P CA 0.138 63.356 63.100 0.196 0.000 0.772 314 P CB 0.543 32.412 31.700 0.283 0.000 0.855 315 D N 1.870 122.346 120.400 0.127 0.000 2.178 315 D HA -0.200 4.484 4.640 0.073 0.000 0.201 315 D C 1.580 177.924 176.300 0.073 0.000 0.980 315 D CA 1.108 55.168 54.000 0.099 0.000 0.842 315 D CB -0.024 40.822 40.800 0.076 0.000 0.948 315 D HN 0.462 nan 8.370 nan 0.000 0.472 316 E N -0.583 119.627 120.200 0.015 0.000 2.204 316 E HA -0.233 4.161 4.350 0.073 0.000 0.195 316 E C 1.536 178.051 176.600 -0.143 0.000 0.990 316 E CA 0.982 57.322 56.400 -0.099 0.000 0.821 316 E CB -0.804 28.770 29.700 -0.210 0.000 0.750 316 E HN 0.518 nan 8.360 nan 0.000 0.477 317 Y N 0.567 120.921 120.300 0.089 0.000 2.397 317 Y HA 0.042 4.636 4.550 0.073 0.000 0.292 317 Y C 2.506 178.497 175.900 0.152 0.000 1.115 317 Y CA 0.217 58.392 58.100 0.124 0.000 1.208 317 Y CB 0.107 38.594 38.460 0.046 0.000 1.046 317 Y HN -0.053 nan 8.280 nan 0.000 0.552 318 I N 0.289 121.002 120.570 0.239 0.000 2.179 318 I HA -0.228 3.986 4.170 0.073 0.000 0.242 318 I C 2.014 178.235 176.117 0.173 0.000 1.088 318 I CA 1.482 62.891 61.300 0.181 0.000 1.357 318 I CB -0.927 37.149 38.000 0.126 0.000 1.051 318 I HN 0.269 nan 8.210 nan 0.000 0.409 319 E N 0.686 120.970 120.200 0.139 0.000 2.106 319 E HA -0.221 4.173 4.350 0.073 0.000 0.192 319 E C 2.095 178.788 176.600 0.155 0.000 0.984 319 E CA 0.905 57.383 56.400 0.129 0.000 0.806 319 E CB -0.293 29.456 29.700 0.082 0.000 0.750 319 E HN 0.478 nan 8.360 nan 0.000 0.458 320 K N 0.573 121.069 120.400 0.161 0.000 2.057 320 K HA -0.115 4.249 4.320 0.073 0.000 0.206 320 K C 2.159 178.860 176.600 0.169 0.000 1.050 320 K CA 0.648 57.029 56.287 0.156 0.000 0.935 320 K CB -0.111 32.511 32.500 0.204 0.000 0.715 320 K HN 0.026 nan 8.250 nan 0.000 0.439 321 L N 1.107 122.513 121.223 0.306 0.000 2.083 321 L HA -0.068 4.316 4.340 0.073 0.000 0.209 321 L C 2.154 179.191 176.870 0.278 0.000 1.083 321 L CA 2.036 57.079 54.840 0.338 0.000 0.752 321 L CB -0.725 41.565 42.059 0.386 0.000 0.899 321 L HN 0.229 nan 8.230 nan 0.000 0.433 322 A N -1.634 121.335 122.820 0.248 0.000 1.933 322 A HA -0.194 4.170 4.320 0.073 0.000 0.218 322 A C 2.268 180.050 177.584 0.330 0.000 1.175 322 A CA 2.246 54.447 52.037 0.273 0.000 0.628 322 A CB -1.160 17.973 19.000 0.222 0.000 0.814 322 A HN 0.507 nan 8.150 nan 0.000 0.444 323 T N 0.154 114.878 114.554 0.283 0.000 2.777 323 T HA -0.044 4.350 4.350 0.073 0.000 0.266 323 T C 1.779 176.679 174.700 0.333 0.000 1.040 323 T CA 1.403 63.690 62.100 0.311 0.000 1.141 323 T CB -0.354 68.720 68.868 0.345 0.000 0.868 323 T HN 0.425 nan 8.240 nan 0.000 0.444 324 I N -0.159 120.555 120.570 0.240 0.000 2.252 324 I HA -0.162 4.052 4.170 0.073 0.000 0.245 324 I C 2.214 178.511 176.117 0.300 0.000 1.102 324 I CA 1.365 62.779 61.300 0.190 0.000 1.385 324 I CB -0.338 37.640 38.000 -0.037 0.000 1.064 324 I HN 0.224 nan 8.210 nan 0.000 0.414 325 Y N 0.667 121.097 120.300 0.217 0.000 2.165 325 Y HA -0.320 4.273 4.550 0.072 0.000 0.286 325 Y C 2.445 178.473 175.900 0.213 0.000 1.155 325 Y CA 1.719 59.966 58.100 0.245 0.000 1.164 325 Y CB -0.299 38.323 38.460 0.271 0.000 0.978 325 Y HN 0.258 nan 8.280 nan 0.000 0.513 326 W N -0.041 121.331 121.300 0.120 0.000 2.358 326 W HA -0.273 4.430 4.660 0.072 0.000 0.303 326 W C 1.023 177.443 176.519 -0.166 0.000 1.208 326 W CA 1.718 58.966 57.345 -0.162 0.000 1.274 326 W CB -0.694 28.335 29.460 -0.719 0.000 1.138 326 W HN 0.143 nan 8.180 nan 0.000 0.515 327 F N 0.703 120.812 119.950 0.264 0.000 2.811 327 F HA -0.050 4.522 4.527 0.075 0.000 0.301 327 F C 2.110 177.984 175.800 0.124 0.000 1.151 327 F CA 1.583 59.732 58.000 0.248 0.000 1.412 327 F CB -0.554 38.628 39.000 0.305 0.000 1.113 327 F HN -0.193 nan 8.300 nan 0.000 0.579 328 T N -5.193 109.457 114.554 0.159 0.000 3.409 328 T HA 0.075 4.469 4.350 0.073 0.000 0.188 328 T C 1.768 176.400 174.700 -0.114 0.000 0.929 328 T CA 0.576 62.742 62.100 0.110 0.000 1.184 328 T CB -0.716 68.283 68.868 0.219 0.000 1.570 328 T HN -0.195 nan 8.240 nan 0.000 0.367 329 V N 2.642 122.469 119.914 -0.146 0.000 2.380 329 V HA -0.144 4.020 4.120 0.073 0.000 0.251 329 V C 2.863 178.674 176.094 -0.472 0.000 1.063 329 V CA 2.167 64.303 62.300 -0.272 0.000 1.055 329 V CB -0.788 30.637 31.823 -0.663 0.000 0.657 329 V HN 0.520 nan 8.190 nan 0.000 0.455 330 E N -1.049 118.815 120.200 -0.561 0.000 2.075 330 E HA 0.043 4.437 4.350 0.073 0.000 0.190 330 E C 1.203 177.133 176.600 -1.116 0.000 0.969 330 E CA 1.059 56.983 56.400 -0.793 0.000 0.815 330 E CB 0.032 29.186 29.700 -0.910 0.000 0.776 330 E HN 0.672 nan 8.360 nan 0.000 0.457 331 F N 0.240 119.888 119.950 -0.504 0.000 2.815 331 F HA 0.346 4.916 4.527 0.072 0.000 0.335 331 F C 0.865 176.547 175.800 -0.197 0.000 1.179 331 F CA -0.531 57.291 58.000 -0.298 0.000 1.204 331 F CB 1.041 39.950 39.000 -0.152 0.000 1.050 331 F HN -0.157 nan 8.300 nan 0.000 0.510 332 G N 1.210 109.764 108.800 -0.410 0.000 2.503 332 G HA2 0.553 4.557 3.960 0.073 0.000 0.257 332 G HA3 0.553 4.557 3.960 0.073 0.000 0.257 332 G C -0.651 173.881 174.900 -0.612 0.000 1.214 332 G CA -0.195 44.597 45.100 -0.512 0.000 0.839 332 G HN 0.142 nan 8.290 nan 0.000 0.559 333 L N -0.040 121.124 121.223 -0.098 0.000 2.341 333 L HA 0.672 5.056 4.340 0.073 0.000 0.267 333 L C -0.010 177.047 176.870 0.312 0.000 1.009 333 L CA -0.924 53.935 54.840 0.031 0.000 0.819 333 L CB 2.356 44.395 42.059 -0.033 0.000 1.323 333 L HN 0.824 nan 8.230 nan 0.000 0.425 334 C N -0.131 119.338 119.300 0.283 0.000 2.985 334 C HA 0.600 5.104 4.460 0.073 0.000 0.314 334 C C -0.896 174.158 174.990 0.107 0.000 1.215 334 C CA -1.230 57.919 59.018 0.219 0.000 1.414 334 C CB 1.706 29.570 27.740 0.208 0.000 1.842 334 C HN 0.878 nan 8.230 nan 0.000 0.477 335 K N 2.268 122.707 120.400 0.064 0.000 2.156 335 K HA 0.638 5.002 4.320 0.073 0.000 0.271 335 K C -0.768 175.842 176.600 0.016 0.000 0.995 335 K CA -0.201 56.103 56.287 0.028 0.000 0.890 335 K CB 1.295 33.804 32.500 0.014 0.000 1.073 335 K HN 0.927 nan 8.250 nan 0.000 0.454 336 Q N 2.055 121.856 119.800 0.000 0.000 2.320 336 Q HA 0.464 4.848 4.340 0.073 0.000 0.268 336 Q C 0.064 176.044 176.000 -0.034 0.000 1.023 336 Q CA -0.609 55.184 55.803 -0.017 0.000 0.744 336 Q CB 1.581 30.311 28.738 -0.014 0.000 1.246 336 Q HN 0.962 nan 8.270 nan 0.000 0.462 337 G N 3.170 111.946 108.800 -0.040 0.000 2.528 337 G HA2 -0.293 3.711 3.960 0.073 0.000 0.262 337 G HA3 -0.293 3.711 3.960 0.073 0.000 0.262 337 G C -0.136 174.746 174.900 -0.032 0.000 1.200 337 G CA 0.192 45.267 45.100 -0.042 0.000 0.951 337 G HN 0.724 nan 8.290 nan 0.000 0.566 338 D N 1.319 121.700 120.400 -0.032 0.000 2.325 338 D HA 0.286 4.970 4.640 0.073 0.000 0.225 338 D C 1.433 177.714 176.300 -0.032 0.000 1.096 338 D CA 1.117 55.100 54.000 -0.029 0.000 0.844 338 D CB 0.209 40.992 40.800 -0.029 0.000 0.925 338 D HN 0.711 nan 8.370 nan 0.000 0.513 339 S N -0.228 115.452 115.700 -0.034 0.000 2.739 339 S HA 0.624 5.138 4.470 0.073 0.000 0.306 339 S C -0.339 174.240 174.600 -0.034 0.000 1.115 339 S CA -0.837 57.339 58.200 -0.041 0.000 0.985 339 S CB 2.177 65.348 63.200 -0.050 0.000 1.133 339 S HN -0.130 nan 8.310 nan 0.000 0.541 340 I N 1.491 122.032 120.570 -0.048 0.000 2.433 340 I HA 0.575 4.789 4.170 0.073 0.000 0.292 340 I C -0.333 175.752 176.117 -0.053 0.000 1.001 340 I CA -0.642 60.635 61.300 -0.038 0.000 1.119 340 I CB 1.704 39.674 38.000 -0.050 0.000 1.289 340 I HN 0.664 nan 8.210 nan 0.000 0.438 341 K N 3.601 123.991 120.400 -0.016 0.000 2.400 341 K HA 0.820 5.184 4.320 0.073 0.000 0.246 341 K C -0.774 175.824 176.600 -0.003 0.000 0.995 341 K CA -0.788 55.486 56.287 -0.020 0.000 0.840 341 K CB 2.791 35.294 32.500 0.005 0.000 1.293 341 K HN 0.650 nan 8.250 nan 0.000 0.445 342 A N 1.052 123.840 122.820 -0.055 0.000 2.312 342 A HA 0.545 4.909 4.320 0.073 0.000 0.326 342 A C -0.370 177.163 177.584 -0.085 0.000 1.172 342 A CA -0.341 51.623 52.037 -0.123 0.000 0.821 342 A CB 0.100 18.983 19.000 -0.195 0.000 1.166 342 A HN 0.861 nan 8.150 nan 0.000 0.493 343 Y N 0.458 120.668 120.300 -0.150 0.000 2.540 343 Y HA 0.479 5.074 4.550 0.074 0.000 0.257 343 Y C 0.773 176.543 175.900 -0.217 0.000 1.090 343 Y CA -0.394 57.622 58.100 -0.140 0.000 1.242 343 Y CB -0.417 38.118 38.460 0.125 0.000 1.325 343 Y HN 0.640 nan 8.280 nan 0.000 0.544 344 G N 1.330 109.730 108.800 -0.667 0.000 2.378 344 G HA2 0.388 4.392 3.960 0.073 0.000 0.255 344 G HA3 0.388 4.392 3.960 0.073 0.000 0.255 344 G C 0.910 175.443 174.900 -0.612 0.000 1.270 344 G CA 0.062 44.759 45.100 -0.671 0.000 0.876 344 G HN 0.601 nan 8.290 nan 0.000 0.521 345 A N 2.679 125.114 122.820 -0.641 0.000 1.917 345 A HA -0.045 4.319 4.320 0.073 0.000 0.219 345 A C 2.631 179.932 177.584 -0.471 0.000 1.182 345 A CA 2.369 54.006 52.037 -0.665 0.000 0.633 345 A CB -0.790 17.517 19.000 -1.154 0.000 0.819 345 A HN 1.030 nan 8.150 nan 0.000 0.448 346 G N -0.682 107.695 108.800 -0.705 0.000 2.448 346 G HA2 -0.068 3.936 3.960 0.073 0.000 0.219 346 G HA3 -0.068 3.936 3.960 0.073 0.000 0.219 346 G C 1.488 176.091 174.900 -0.495 0.000 1.127 346 G CA 0.988 45.589 45.100 -0.832 0.000 0.766 346 G HN 0.462 nan 8.290 nan 0.000 0.552 347 L N -0.359 120.567 121.223 -0.495 0.000 2.162 347 L HA 0.202 4.586 4.340 0.073 0.000 0.205 347 L C 2.495 179.247 176.870 -0.196 0.000 1.086 347 L CA 0.233 54.938 54.840 -0.226 0.000 0.778 347 L CB -0.233 41.681 42.059 -0.243 0.000 0.928 347 L HN 0.124 nan 8.230 nan 0.000 0.446 348 L N -0.312 120.747 121.223 -0.273 0.000 2.622 348 L HA -0.060 4.324 4.340 0.073 0.000 0.233 348 L C 1.940 178.790 176.870 -0.034 0.000 1.156 348 L CA 0.738 55.447 54.840 -0.218 0.000 0.866 348 L CB -0.334 41.397 42.059 -0.547 0.000 0.980 348 L HN 0.336 nan 8.230 nan 0.000 0.448 349 S N -3.797 111.882 115.700 -0.034 0.000 2.603 349 S HA 0.095 4.610 4.470 0.073 0.000 0.232 349 S C 0.716 175.311 174.600 -0.007 0.000 1.016 349 S CA -0.445 57.775 58.200 0.034 0.000 0.976 349 S CB 0.537 63.817 63.200 0.134 0.000 0.921 349 S HN 0.129 nan 8.310 nan 0.000 0.516 350 S N 1.696 117.376 115.700 -0.033 0.000 2.601 350 S HA 0.459 4.973 4.470 0.073 0.000 0.312 350 S C 0.534 175.084 174.600 -0.084 0.000 1.107 350 S CA -0.970 57.192 58.200 -0.064 0.000 1.129 350 S CB -0.385 62.856 63.200 0.067 0.000 0.982 350 S HN 0.400 nan 8.310 nan 0.000 0.469 351 F N 3.492 123.395 119.950 -0.079 0.000 2.365 351 F HA 0.257 4.826 4.527 0.071 0.000 0.300 351 F C 1.754 177.501 175.800 -0.088 0.000 1.090 351 F CA 0.869 58.779 58.000 -0.150 0.000 1.408 351 F CB -1.019 37.866 39.000 -0.192 0.000 1.060 351 F HN 0.554 nan 8.300 nan 0.000 0.534 352 G N 0.221 108.956 108.800 -0.108 0.000 2.414 352 G HA2 -0.228 3.776 3.960 0.073 0.000 0.215 352 G HA3 -0.228 3.776 3.960 0.073 0.000 0.215 352 G C 1.570 176.353 174.900 -0.196 0.000 1.188 352 G CA 0.705 45.855 45.100 0.083 0.000 0.783 352 G HN 0.493 nan 8.290 nan 0.000 0.537 353 E N -0.483 119.376 120.200 -0.568 0.000 2.285 353 E HA 0.012 4.406 4.350 0.073 0.000 0.194 353 E C 2.302 178.735 176.600 -0.279 0.000 0.997 353 E CA -0.011 55.810 56.400 -0.965 0.000 0.845 353 E CB -0.049 29.163 29.700 -0.813 0.000 0.782 353 E HN 0.287 nan 8.360 nan 0.000 0.491 354 L N 1.125 122.249 121.223 -0.164 0.000 2.093 354 L HA -0.177 4.207 4.340 0.073 0.000 0.208 354 L C 1.960 178.794 176.870 -0.059 0.000 1.085 354 L CA 1.760 56.531 54.840 -0.116 0.000 0.755 354 L CB -0.301 41.668 42.059 -0.150 0.000 0.904 354 L HN 0.113 nan 8.230 nan 0.000 0.435 355 Q N -1.883 117.884 119.800 -0.055 0.000 2.046 355 Q HA -0.257 4.127 4.340 0.073 0.000 0.200 355 Q C 2.169 178.240 176.000 0.119 0.000 0.975 355 Q CA 2.132 57.961 55.803 0.043 0.000 0.836 355 Q CB -0.497 28.282 28.738 0.069 0.000 0.896 355 Q HN 0.651 nan 8.270 nan 0.000 0.428 356 Y N 1.070 121.339 120.300 -0.052 0.000 2.181 356 Y HA -0.299 4.295 4.550 0.075 0.000 0.288 356 Y C 2.479 178.381 175.900 0.004 0.000 1.146 356 Y CA 1.472 59.567 58.100 -0.008 0.000 1.164 356 Y CB -0.621 37.813 38.460 -0.043 0.000 0.982 356 Y HN 0.418 nan 8.280 nan 0.000 0.515 357 C N 0.111 119.407 119.300 -0.007 0.000 2.410 357 C HA -0.099 4.405 4.460 0.073 0.000 0.281 357 C C 1.948 176.751 174.990 -0.312 0.000 1.318 357 C CA 0.823 59.650 59.018 -0.318 0.000 1.776 357 C CB -1.748 25.619 27.740 -0.622 0.000 1.942 357 C HN 0.584 nan 8.230 nan 0.000 0.508 358 L N 2.031 123.153 121.223 -0.168 0.000 2.818 358 L HA 0.217 4.601 4.340 0.073 0.000 0.243 358 L C 1.195 177.993 176.870 -0.121 0.000 1.185 358 L CA 0.091 54.842 54.840 -0.148 0.000 0.988 358 L CB -0.335 41.634 42.059 -0.150 0.000 1.292 358 L HN 0.543 nan 8.230 nan 0.000 0.519 359 S N -1.237 114.377 115.700 -0.144 0.000 2.738 359 S HA 0.172 4.686 4.470 0.073 0.000 0.284 359 S C 1.129 175.649 174.600 -0.134 0.000 1.146 359 S CA -0.602 57.533 58.200 -0.109 0.000 0.997 359 S CB 1.233 64.392 63.200 -0.069 0.000 1.081 359 S HN 0.272 nan 8.310 nan 0.000 0.553 360 E N 0.616 120.765 120.200 -0.085 0.000 2.482 360 E HA -0.044 4.350 4.350 0.073 0.000 0.196 360 E C 1.067 177.619 176.600 -0.081 0.000 1.047 360 E CA 0.548 56.906 56.400 -0.071 0.000 0.869 360 E CB -0.360 29.318 29.700 -0.036 0.000 0.836 360 E HN 0.716 nan 8.360 nan 0.000 0.520 361 K N 1.355 121.683 120.400 -0.120 0.000 2.001 361 K HA 0.045 4.409 4.320 0.073 0.000 0.208 361 K C -1.042 175.486 176.600 -0.121 0.000 1.048 361 K CA 0.801 57.040 56.287 -0.080 0.000 0.932 361 K CB -1.291 31.232 32.500 0.039 0.000 0.715 361 K HN 0.310 nan 8.250 nan 0.000 0.437 362 P HA 0.025 nan 4.420 nan 0.000 0.274 362 P C -0.889 176.371 177.300 -0.066 0.000 1.237 362 P CA -0.105 62.897 63.100 -0.164 0.000 0.793 362 P CB 0.829 32.412 31.700 -0.195 0.000 0.977 363 K N 1.623 121.994 120.400 -0.049 0.000 2.172 363 K HA 0.469 4.833 4.320 0.073 0.000 0.276 363 K C -0.951 175.611 176.600 -0.063 0.000 1.013 363 K CA -0.399 55.851 56.287 -0.061 0.000 0.913 363 K CB 0.079 32.531 32.500 -0.080 0.000 1.055 363 K HN 0.400 nan 8.250 nan 0.000 0.461 364 L N 5.365 126.552 121.223 -0.060 0.000 2.365 364 L HA 0.579 4.963 4.340 0.073 0.000 0.273 364 L C -0.739 176.072 176.870 -0.098 0.000 1.000 364 L CA -0.975 53.831 54.840 -0.056 0.000 0.819 364 L CB 1.332 43.384 42.059 -0.011 0.000 1.284 364 L HN 0.492 nan 8.230 nan 0.000 0.418 365 L N 2.969 124.100 121.223 -0.153 0.000 2.393 365 L HA 0.578 4.962 4.340 0.073 0.000 0.260 365 L C -2.519 174.385 176.870 0.057 0.000 1.002 365 L CA -1.932 52.853 54.840 -0.090 0.000 0.818 365 L CB 3.099 45.046 42.059 -0.187 0.000 1.369 365 L HN 0.276 nan 8.230 nan 0.000 0.412 366 P HA 0.055 nan 4.420 nan 0.000 0.269 366 P C -0.731 176.708 177.300 0.232 0.000 1.209 366 P CA -0.398 62.783 63.100 0.135 0.000 0.776 366 P CB 0.532 32.281 31.700 0.080 0.000 0.876 367 L N 3.676 125.011 121.223 0.187 0.000 2.477 367 L HA 0.113 4.497 4.340 0.073 0.000 0.272 367 L C -0.085 176.791 176.870 0.011 0.000 1.157 367 L CA 1.065 55.972 54.840 0.112 0.000 0.889 367 L CB -0.644 41.474 42.059 0.098 0.000 1.158 367 L HN 0.363 nan 8.230 nan 0.000 0.473 368 E N 5.412 125.553 120.200 -0.099 0.000 2.528 368 E HA 0.136 4.530 4.350 0.073 0.000 0.277 368 E C 0.677 177.177 176.600 -0.166 0.000 0.980 368 E CA -0.298 56.054 56.400 -0.080 0.000 0.796 368 E CB 1.099 30.784 29.700 -0.025 0.000 1.427 368 E HN 0.677 nan 8.360 nan 0.000 0.394 369 L N 2.207 123.353 121.223 -0.128 0.000 2.034 369 L HA -0.318 4.066 4.340 0.073 0.000 0.217 369 L C 2.550 179.336 176.870 -0.140 0.000 1.077 369 L CA 1.597 56.342 54.840 -0.158 0.000 0.769 369 L CB -0.643 41.361 42.059 -0.091 0.000 0.890 369 L HN 0.597 nan 8.230 nan 0.000 0.435 370 E N 1.149 121.312 120.200 -0.062 0.000 2.130 370 E HA -0.266 4.128 4.350 0.073 0.000 0.196 370 E C 1.787 178.357 176.600 -0.050 0.000 0.998 370 E CA 1.640 58.024 56.400 -0.027 0.000 0.806 370 E CB -0.348 29.356 29.700 0.007 0.000 0.738 370 E HN 0.588 nan 8.360 nan 0.000 0.459 371 K N 0.106 120.456 120.400 -0.083 0.000 2.202 371 K HA 0.104 4.468 4.320 0.073 0.000 0.201 371 K C 2.377 178.876 176.600 -0.168 0.000 1.051 371 K CA 1.054 57.298 56.287 -0.072 0.000 0.977 371 K CB 0.003 32.494 32.500 -0.014 0.000 0.792 371 K HN 0.032 nan 8.250 nan 0.000 0.469 372 T N 1.692 115.996 114.554 -0.416 0.000 2.720 372 T HA -0.165 4.229 4.350 0.073 0.000 0.268 372 T C 2.062 176.624 174.700 -0.231 0.000 1.037 372 T CA 1.516 63.176 62.100 -0.734 0.000 1.144 372 T CB -0.282 68.022 68.868 -0.939 0.000 0.864 372 T HN 0.302 nan 8.240 nan 0.000 0.444 373 A N 1.637 124.365 122.820 -0.153 0.000 1.978 373 A HA -0.015 4.349 4.320 0.073 0.000 0.220 373 A C 2.148 179.756 177.584 0.039 0.000 1.170 373 A CA 1.415 53.419 52.037 -0.055 0.000 0.636 373 A CB -0.803 18.105 19.000 -0.152 0.000 0.810 373 A HN 0.772 nan 8.150 nan 0.000 0.448 374 I N -3.353 117.231 120.570 0.023 0.000 3.928 374 I HA 0.269 4.483 4.170 0.073 0.000 0.335 374 I C 0.473 176.641 176.117 0.086 0.000 1.325 374 I CA -0.348 60.982 61.300 0.050 0.000 1.107 374 I CB -0.040 37.975 38.000 0.025 0.000 1.014 374 I HN 0.122 nan 8.210 nan 0.000 0.400 375 Q N 2.663 122.544 119.800 0.135 0.000 2.293 375 Q HA 0.321 4.705 4.340 0.073 0.000 0.251 375 Q C -0.852 175.355 176.000 0.345 0.000 0.930 375 Q CA 0.191 56.113 55.803 0.198 0.000 0.893 375 Q CB 0.949 29.763 28.738 0.126 0.000 1.215 375 Q HN 0.500 nan 8.270 nan 0.000 0.425 376 N N 1.705 120.545 118.700 0.234 0.000 2.493 376 N HA 0.483 5.267 4.740 0.073 0.000 0.275 376 N C -1.325 174.354 175.510 0.282 0.000 1.186 376 N CA -0.345 52.778 53.050 0.121 0.000 0.978 376 N CB 0.705 39.186 38.487 -0.009 0.000 1.184 376 N HN 0.580 nan 8.380 nan 0.000 0.487 377 Y N -2.758 117.552 120.300 0.017 0.000 2.625 377 Y HA 0.604 5.197 4.550 0.073 0.000 0.338 377 Y C -0.562 175.216 175.900 -0.204 0.000 1.123 377 Y CA -1.256 56.797 58.100 -0.078 0.000 1.046 377 Y CB 0.836 39.077 38.460 -0.364 0.000 1.299 377 Y HN 0.311 nan 8.280 nan 0.000 0.464 378 T N 0.434 115.013 114.554 0.042 0.000 2.929 378 T HA 0.515 4.909 4.350 0.073 0.000 0.284 378 T C 0.231 174.944 174.700 0.023 0.000 1.014 378 T CA -0.042 62.034 62.100 -0.041 0.000 1.051 378 T CB 1.121 69.971 68.868 -0.029 0.000 1.028 378 T HN 1.254 nan 8.240 nan 0.000 0.485 379 V N 0.972 120.851 119.914 -0.058 0.000 3.432 379 V HA 0.337 4.502 4.120 0.073 0.000 0.298 379 V C 1.201 177.291 176.094 -0.008 0.000 1.464 379 V CA 0.574 62.791 62.300 -0.138 0.000 1.046 379 V CB -0.224 31.328 31.823 -0.452 0.000 0.887 379 V HN 0.963 nan 8.190 nan 0.000 0.441 380 T N -3.120 111.498 114.554 0.107 0.000 3.058 380 T HA 0.479 4.873 4.350 0.073 0.000 0.278 380 T C 0.194 175.056 174.700 0.270 0.000 0.974 380 T CA -0.014 62.230 62.100 0.241 0.000 0.893 380 T CB 0.306 69.304 68.868 0.216 0.000 1.138 380 T HN 0.590 nan 8.240 nan 0.000 0.529 381 E N 0.033 120.290 120.200 0.095 0.000 2.456 381 E HA 0.505 4.899 4.350 0.073 0.000 0.276 381 E C -1.173 175.325 176.600 -0.170 0.000 0.981 381 E CA -1.186 55.106 56.400 -0.179 0.000 0.814 381 E CB 1.582 31.174 29.700 -0.181 0.000 1.382 381 E HN 0.205 nan 8.360 nan 0.000 0.459 382 F N 1.559 121.191 119.950 -0.531 0.000 2.553 382 F HA -0.004 4.566 4.527 0.072 0.000 0.356 382 F C 1.153 176.731 175.800 -0.369 0.000 1.142 382 F CA -0.527 57.161 58.000 -0.519 0.000 1.322 382 F CB 0.547 39.010 39.000 -0.895 0.000 1.126 382 F HN 0.109 nan 8.300 nan 0.000 0.599 383 Q N 4.542 124.256 119.800 -0.143 0.000 2.311 383 Q HA 0.049 4.433 4.340 0.073 0.000 0.272 383 Q C -1.505 174.396 176.000 -0.165 0.000 1.012 383 Q CA -1.565 54.080 55.803 -0.265 0.000 0.891 383 Q CB 0.630 29.012 28.738 -0.594 0.000 1.201 383 Q HN 0.339 nan 8.270 nan 0.000 0.391 384 P HA 0.006 nan 4.420 nan 0.000 0.235 384 P C -0.054 177.181 177.300 -0.107 0.000 1.177 384 P CA 0.408 63.508 63.100 -0.000 0.000 0.785 384 P CB 0.581 32.280 31.700 -0.002 0.000 0.885 385 L N -0.685 120.387 121.223 -0.251 0.000 2.455 385 L HA 0.540 4.925 4.340 0.073 0.000 0.264 385 L C -1.665 174.963 176.870 -0.404 0.000 0.968 385 L CA -1.332 53.334 54.840 -0.290 0.000 0.827 385 L CB 1.754 43.685 42.059 -0.214 0.000 1.317 385 L HN -0.255 nan 8.230 nan 0.000 0.407 386 Y N 2.862 123.110 120.300 -0.087 0.000 2.536 386 Y HA 0.605 5.199 4.550 0.073 0.000 0.347 386 Y C -1.191 174.564 175.900 -0.242 0.000 1.000 386 Y CA -0.512 57.582 58.100 -0.010 0.000 1.051 386 Y CB 2.077 40.564 38.460 0.044 0.000 1.259 386 Y HN 0.449 nan 8.280 nan 0.000 0.468 387 Y N 0.796 121.237 120.300 0.235 0.000 2.341 387 Y HA 0.533 5.127 4.550 0.073 0.000 0.337 387 Y C -0.489 175.490 175.900 0.131 0.000 1.014 387 Y CA -1.065 57.094 58.100 0.098 0.000 1.111 387 Y CB 1.492 39.964 38.460 0.021 0.000 1.194 387 Y HN 0.202 nan 8.280 nan 0.000 0.462 388 V N 4.107 124.153 119.914 0.219 0.000 2.383 388 V HA 0.602 4.766 4.120 0.073 0.000 0.275 388 V C 0.250 176.444 176.094 0.165 0.000 1.036 388 V CA -0.902 61.499 62.300 0.167 0.000 0.889 388 V CB 0.729 32.608 31.823 0.094 0.000 0.985 388 V HN 0.887 nan 8.190 nan 0.000 0.459 389 A N 3.724 126.654 122.820 0.183 0.000 2.302 389 A HA 0.503 4.867 4.320 0.073 0.000 0.285 389 A C 1.138 178.763 177.584 0.069 0.000 1.105 389 A CA -0.424 51.684 52.037 0.120 0.000 0.816 389 A CB 0.388 19.454 19.000 0.109 0.000 1.067 389 A HN 0.802 nan 8.150 nan 0.000 0.489 390 E N 0.323 120.543 120.200 0.033 0.000 2.209 390 E HA -0.079 4.315 4.350 0.073 0.000 0.196 390 E C 0.651 177.256 176.600 0.008 0.000 0.993 390 E CA 1.557 57.968 56.400 0.017 0.000 0.819 390 E CB -0.238 29.465 29.700 0.005 0.000 0.745 390 E HN 0.812 nan 8.360 nan 0.000 0.477 391 S N -2.189 113.507 115.700 -0.006 0.000 2.611 391 S HA 0.187 4.701 4.470 0.073 0.000 0.270 391 S C 0.235 174.797 174.600 -0.062 0.000 1.131 391 S CA -0.638 57.558 58.200 -0.006 0.000 0.826 391 S CB -0.053 63.144 63.200 -0.006 0.000 1.095 391 S HN -0.017 nan 8.310 nan 0.000 0.461 392 F N 2.281 122.095 119.950 -0.225 0.000 2.134 392 F HA -0.036 4.534 4.527 0.073 0.000 0.299 392 F C 1.962 177.568 175.800 -0.325 0.000 1.097 392 F CA 2.186 59.941 58.000 -0.408 0.000 1.264 392 F CB -0.351 38.457 39.000 -0.319 0.000 1.001 392 F HN 0.649 nan 8.300 nan 0.000 0.479 393 N N 0.527 119.182 118.700 -0.075 0.000 2.166 393 N HA -0.202 4.582 4.740 0.073 0.000 0.186 393 N C 1.503 176.880 175.510 -0.222 0.000 1.019 393 N CA 1.669 54.627 53.050 -0.153 0.000 0.856 393 N CB -0.721 37.752 38.487 -0.023 0.000 0.993 393 N HN 0.400 nan 8.380 nan 0.000 0.426 394 D N 0.465 120.770 120.400 -0.159 0.000 2.178 394 D HA 0.027 4.711 4.640 0.073 0.000 0.202 394 D C 1.746 177.945 176.300 -0.167 0.000 0.974 394 D CA 0.926 54.852 54.000 -0.124 0.000 0.841 394 D CB 0.001 40.761 40.800 -0.067 0.000 0.953 394 D HN 0.227 nan 8.370 nan 0.000 0.478 395 A N 0.528 123.190 122.820 -0.264 0.000 1.877 395 A HA -0.199 4.165 4.320 0.073 0.000 0.216 395 A C 2.109 179.488 177.584 -0.343 0.000 1.186 395 A CA 1.659 53.541 52.037 -0.259 0.000 0.620 395 A CB -0.466 18.308 19.000 -0.377 0.000 0.822 395 A HN 0.180 nan 8.150 nan 0.000 0.443 396 K N -0.662 119.359 120.400 -0.632 0.000 2.063 396 K HA -0.191 4.173 4.320 0.073 0.000 0.208 396 K C 2.130 178.501 176.600 -0.381 0.000 1.048 396 K CA 1.641 57.379 56.287 -0.915 0.000 0.928 396 K CB -0.127 31.713 32.500 -1.101 0.000 0.713 396 K HN 0.464 nan 8.250 nan 0.000 0.442 397 E N 1.317 121.382 120.200 -0.225 0.000 2.077 397 E HA -0.146 4.248 4.350 0.073 0.000 0.193 397 E C 1.562 178.167 176.600 0.009 0.000 0.989 397 E CA 1.550 57.910 56.400 -0.068 0.000 0.800 397 E CB 0.131 29.795 29.700 -0.060 0.000 0.746 397 E HN 0.142 nan 8.360 nan 0.000 0.452 398 K N -0.528 119.870 120.400 -0.004 0.000 2.026 398 K HA -0.100 4.264 4.320 0.073 0.000 0.208 398 K C 2.104 178.789 176.600 0.142 0.000 1.048 398 K CA 1.480 57.801 56.287 0.056 0.000 0.929 398 K CB -0.189 32.328 32.500 0.027 0.000 0.713 398 K HN 0.029 nan 8.250 nan 0.000 0.439 399 V N 1.273 121.288 119.914 0.169 0.000 2.343 399 V HA -0.228 3.936 4.120 0.073 0.000 0.247 399 V C 2.382 178.694 176.094 0.365 0.000 1.051 399 V CA 1.580 64.066 62.300 0.310 0.000 1.036 399 V CB -0.495 31.584 31.823 0.425 0.000 0.654 399 V HN 0.315 nan 8.190 nan 0.000 0.451 400 R N 0.346 121.060 120.500 0.356 0.000 2.073 400 R HA -0.175 4.209 4.340 0.073 0.000 0.234 400 R C 2.234 178.627 176.300 0.155 0.000 1.134 400 R CA 1.861 58.123 56.100 0.270 0.000 0.952 400 R CB -0.262 30.189 30.300 0.253 0.000 0.850 400 R HN 0.534 nan 8.270 nan 0.000 0.433 401 N N 0.140 118.924 118.700 0.140 0.000 2.166 401 N HA -0.188 4.596 4.740 0.073 0.000 0.186 401 N C 1.488 177.060 175.510 0.103 0.000 1.019 401 N CA 1.150 54.257 53.050 0.094 0.000 0.856 401 N CB -0.402 38.135 38.487 0.084 0.000 0.993 401 N HN 0.230 nan 8.380 nan 0.000 0.426 402 F N 1.732 121.714 119.950 0.055 0.000 2.146 402 F HA 0.013 4.584 4.527 0.073 0.000 0.298 402 F C 2.211 178.037 175.800 0.043 0.000 1.096 402 F CA 1.208 59.242 58.000 0.057 0.000 1.275 402 F CB -0.299 38.751 39.000 0.083 0.000 1.008 402 F HN 0.006 nan 8.300 nan 0.000 0.480 403 A N 0.722 123.559 122.820 0.030 0.000 1.940 403 A HA -0.114 4.250 4.320 0.073 0.000 0.219 403 A C 2.325 179.776 177.584 -0.223 0.000 1.176 403 A CA 1.670 53.647 52.037 -0.099 0.000 0.631 403 A CB -1.583 17.445 19.000 0.047 0.000 0.814 403 A HN 0.537 nan 8.150 nan 0.000 0.446 404 A N -0.445 122.281 122.820 -0.156 0.000 2.121 404 A HA 0.000 4.364 4.320 0.073 0.000 0.218 404 A C 2.173 179.620 177.584 -0.228 0.000 1.154 404 A CA 2.028 53.968 52.037 -0.161 0.000 0.679 404 A CB -1.006 17.940 19.000 -0.090 0.000 0.795 404 A HN 0.789 nan 8.150 nan 0.000 0.458 405 T N -2.485 111.877 114.554 -0.320 0.000 3.081 405 T HA 0.295 4.689 4.350 0.073 0.000 0.250 405 T C 0.599 175.030 174.700 -0.448 0.000 1.100 405 T CA -0.224 61.677 62.100 -0.332 0.000 1.038 405 T CB -0.567 68.123 68.868 -0.296 0.000 0.962 405 T HN 0.289 nan 8.240 nan 0.000 0.516 406 I N 4.813 125.064 120.570 -0.532 0.000 2.671 406 I HA 0.140 4.354 4.170 0.073 0.000 0.285 406 I C -1.795 173.952 176.117 -0.616 0.000 1.148 406 I CA -1.608 59.306 61.300 -0.645 0.000 1.386 406 I CB 0.298 38.027 38.000 -0.452 0.000 1.406 406 I HN 0.166 nan 8.210 nan 0.000 0.540 407 P HA 0.294 nan 4.420 nan 0.000 0.279 407 P C -1.154 175.874 177.300 -0.454 0.000 1.239 407 P CA -0.408 62.382 63.100 -0.517 0.000 0.789 407 P CB 0.931 32.375 31.700 -0.427 0.000 0.933 408 R N 2.066 122.324 120.500 -0.403 0.000 2.634 408 R HA 0.378 4.762 4.340 0.073 0.000 0.263 408 R C -2.654 173.428 176.300 -0.363 0.000 1.060 408 R CA -1.672 54.165 56.100 -0.438 0.000 0.898 408 R CB 0.290 30.104 30.300 -0.811 0.000 1.253 408 R HN 0.142 nan 8.270 nan 0.000 0.461 409 P HA 0.038 nan 4.420 nan 0.000 0.279 409 P C -1.067 176.370 177.300 0.227 0.000 1.451 409 P CA 0.423 63.569 63.100 0.077 0.000 0.783 409 P CB -0.451 31.355 31.700 0.176 0.000 1.490 410 F N -3.175 116.747 119.950 -0.046 0.000 2.900 410 F HA 0.577 5.147 4.527 0.073 0.000 0.321 410 F C -1.258 174.504 175.800 -0.063 0.000 1.160 410 F CA -1.425 56.555 58.000 -0.035 0.000 0.890 410 F CB 0.237 39.236 39.000 -0.003 0.000 1.334 410 F HN -0.159 nan 8.300 nan 0.000 0.459 411 S N 0.582 116.361 115.700 0.130 0.000 2.599 411 S HA 0.923 5.437 4.470 0.073 0.000 0.294 411 S C -0.979 173.720 174.600 0.166 0.000 1.094 411 S CA -0.212 57.995 58.200 0.012 0.000 0.931 411 S CB 1.672 64.868 63.200 -0.005 0.000 1.093 411 S HN 1.837 nan 8.310 nan 0.000 0.488 412 V N -0.902 119.056 119.914 0.073 0.000 2.769 412 V HA 0.837 5.001 4.120 0.073 0.000 0.312 412 V C -0.526 175.595 176.094 0.045 0.000 1.061 412 V CA -1.034 61.327 62.300 0.103 0.000 0.931 412 V CB 1.629 33.500 31.823 0.080 0.000 1.010 412 V HN 1.160 nan 8.190 nan 0.000 0.433 413 R N 2.317 122.851 120.500 0.057 0.000 2.514 413 R HA 0.465 4.849 4.340 0.073 0.000 0.296 413 R C -2.236 174.100 176.300 0.061 0.000 1.012 413 R CA -0.628 55.497 56.100 0.041 0.000 0.897 413 R CB 1.882 32.198 30.300 0.027 0.000 1.184 413 R HN 0.932 nan 8.270 nan 0.000 0.440 414 Y N 3.236 123.476 120.300 -0.101 0.000 2.326 414 Y HA 0.257 4.851 4.550 0.074 0.000 0.337 414 Y C -0.698 175.143 175.900 -0.099 0.000 1.023 414 Y CA -0.706 57.306 58.100 -0.147 0.000 1.143 414 Y CB 1.287 39.605 38.460 -0.236 0.000 1.183 414 Y HN 0.538 nan 8.280 nan 0.000 0.485 415 D N 8.869 128.888 120.400 -0.637 0.000 2.443 415 D HA 0.241 4.925 4.640 0.073 0.000 0.221 415 D C -1.899 173.918 176.300 -0.804 0.000 1.097 415 D CA -2.529 51.182 54.000 -0.481 0.000 0.865 415 D CB 1.631 42.296 40.800 -0.225 0.000 1.034 415 D HN 0.373 nan 8.370 nan 0.000 0.511 416 P HA -0.153 nan 4.420 nan 0.000 0.222 416 P C 0.915 177.949 177.300 -0.445 0.000 1.147 416 P CA 0.891 63.653 63.100 -0.564 0.000 0.790 416 P CB 0.130 31.573 31.700 -0.427 0.000 0.780 417 Y N 0.776 120.971 120.300 -0.174 0.000 2.337 417 Y HA -0.061 4.534 4.550 0.074 0.000 0.293 417 Y C 2.657 178.499 175.900 -0.097 0.000 1.123 417 Y CA 1.745 59.784 58.100 -0.102 0.000 1.201 417 Y CB -0.778 37.635 38.460 -0.080 0.000 1.011 417 Y HN 0.095 nan 8.280 nan 0.000 0.545 418 T N -3.776 110.770 114.554 -0.013 0.000 3.001 418 T HA 0.079 4.473 4.350 0.073 0.000 0.251 418 T C 0.549 175.216 174.700 -0.055 0.000 1.040 418 T CA 0.018 62.103 62.100 -0.025 0.000 0.985 418 T CB -0.030 68.822 68.868 -0.026 0.000 1.011 418 T HN 0.290 nan 8.240 nan 0.000 0.509 419 Q N 0.783 120.475 119.800 -0.180 0.000 2.463 419 Q HA -0.152 4.232 4.340 0.073 0.000 0.299 419 Q C -0.582 175.501 176.000 0.138 0.000 1.353 419 Q CA 0.416 56.186 55.803 -0.055 0.000 0.828 419 Q CB -1.285 27.551 28.738 0.165 0.000 1.157 419 Q HN 0.624 nan 8.270 nan 0.000 0.436 420 R N 0.083 120.535 120.500 -0.079 0.000 2.744 420 R HA 0.566 4.950 4.340 0.073 0.000 0.279 420 R C -0.368 175.969 176.300 0.061 0.000 0.977 420 R CA -1.118 55.044 56.100 0.103 0.000 0.906 420 R CB 1.413 31.737 30.300 0.040 0.000 1.197 420 R HN 0.033 nan 8.270 nan 0.000 0.463 421 I N 1.771 122.440 120.570 0.165 0.000 2.396 421 I HA 0.178 4.392 4.170 0.073 0.000 0.292 421 I C 0.283 176.450 176.117 0.083 0.000 0.999 421 I CA -0.077 61.300 61.300 0.129 0.000 1.310 421 I CB 1.373 39.472 38.000 0.165 0.000 1.404 421 I HN 0.623 nan 8.210 nan 0.000 0.496 422 E N 5.635 125.876 120.200 0.069 0.000 2.129 422 E HA 0.405 4.799 4.350 0.073 0.000 0.268 422 E C -1.428 175.222 176.600 0.083 0.000 0.900 422 E CA -0.558 55.873 56.400 0.052 0.000 0.755 422 E CB 1.466 31.182 29.700 0.027 0.000 1.117 422 E HN 0.356 nan 8.360 nan 0.000 0.410 423 V N 6.622 126.582 119.914 0.076 0.000 2.408 423 V HA 0.247 4.411 4.120 0.073 0.000 0.267 423 V C 0.312 176.457 176.094 0.086 0.000 1.047 423 V CA -0.255 62.105 62.300 0.101 0.000 0.937 423 V CB 0.346 32.172 31.823 0.004 0.000 0.999 423 V HN 0.655 nan 8.190 nan 0.000 0.472 424 L N 3.019 124.321 121.223 0.131 0.000 2.335 424 L HA 0.714 5.098 4.340 0.073 0.000 0.268 424 L C 0.246 177.192 176.870 0.127 0.000 1.016 424 L CA -0.699 54.199 54.840 0.097 0.000 0.805 424 L CB 1.090 43.192 42.059 0.070 0.000 1.311 424 L HN 0.687 nan 8.230 nan 0.000 0.456 425 D N 0.000 120.451 120.400 0.085 0.000 6.856 425 D HA 0.000 4.684 4.640 0.073 0.000 0.175 425 D CA 0.000 54.051 54.000 0.085 0.000 0.868 425 D CB 0.000 40.851 40.800 0.086 0.000 0.688 425 D HN 0.000 nan 8.370 nan 0.000 0.683