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 1tw5_1_B DATA FIRST_RESID 131 DATA SEQUENCE LTAcPEESPL LVGPMLIEFN IPVDLKLVEQ QNPKVKLGGR YTPMDcISPH DATA SEQUENCE KVAIIIPFRN RQEHLKYWLY YLHPILQRQQ LDYGIYVINQ AGESMFNRAK DATA SEQUENCE LLNVGFKEAL KDYDYNcFVF SDVDLIPMND HNTYRcFSQP RHISVAMDKF DATA SEQUENCE GFSLPYVQYF GGVSALSKQQ FLSINGFPNN YWGWGGEDDD IYNRLAFRGM DATA SEQUENCE SVSRPNAVIG KTRHIRHSRD KKNEPNPQRF DRIAHTKETM LSDGLNSLTY DATA SEQUENCE MVLEVQRYPL YTKITVDIGT PS 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 131 L HA 0.000 nan 4.340 nan 0.000 0.249 131 L C 0.000 176.862 176.870 -0.014 0.000 1.165 131 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 131 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 132 T N -1.570 112.978 114.554 -0.010 0.000 2.944 132 T HA 0.855 5.204 4.350 -0.001 0.000 0.284 132 T C 0.329 175.022 174.700 -0.012 0.000 1.010 132 T CA -0.212 61.882 62.100 -0.010 0.000 1.025 132 T CB 1.897 70.762 68.868 -0.005 0.000 1.079 132 T HN 0.900 nan 8.240 nan 0.000 0.516 133 A N 0.582 123.393 122.820 -0.016 0.000 2.531 133 A HA 0.389 4.709 4.320 -0.001 0.000 0.236 133 A C 0.863 178.442 177.584 -0.009 0.000 1.062 133 A CA -0.668 51.356 52.037 -0.022 0.000 0.760 133 A CB -0.804 18.179 19.000 -0.028 0.000 0.995 133 A HN 1.054 nan 8.150 nan 0.000 0.501 134 c N 3.959 122.555 118.600 -0.006 0.000 2.676 134 c HA 0.357 4.927 4.570 -0.001 0.000 0.416 134 c C -1.016 173.089 174.090 0.024 0.000 1.299 134 c CA -0.517 55.824 56.329 0.019 0.000 2.048 134 c CB -0.540 41.996 42.510 0.044 0.000 2.713 134 c HN 0.811 nan 8.230 nan 0.000 0.624 135 P HA 0.021 nan 4.420 nan 0.000 0.271 135 P C 0.388 177.715 177.300 0.046 0.000 1.244 135 P CA 0.177 63.296 63.100 0.032 0.000 0.793 135 P CB 0.541 32.258 31.700 0.028 0.000 0.984 136 E N -0.228 120.000 120.200 0.047 0.000 2.204 136 E HA -0.117 4.233 4.350 -0.001 0.000 0.194 136 E C 0.005 176.641 176.600 0.060 0.000 0.989 136 E CA 0.843 57.281 56.400 0.063 0.000 0.824 136 E CB 0.256 29.993 29.700 0.062 0.000 0.756 136 E HN 0.353 nan 8.360 nan 0.000 0.477 137 E N 1.067 121.293 120.200 0.044 0.000 2.235 137 E HA 0.090 4.439 4.350 -0.001 0.000 0.252 137 E C -1.331 175.272 176.600 0.005 0.000 0.886 137 E CA -0.263 56.151 56.400 0.024 0.000 0.767 137 E CB 1.697 31.423 29.700 0.043 0.000 1.205 137 E HN 0.028 nan 8.360 nan 0.000 0.421 138 S N 4.279 119.970 115.700 -0.015 0.000 2.593 138 S HA 0.016 4.485 4.470 -0.001 0.000 0.300 138 S C -1.185 173.401 174.600 -0.023 0.000 1.267 138 S CA -0.606 57.585 58.200 -0.014 0.000 1.065 138 S CB 0.478 63.660 63.200 -0.031 0.000 0.807 138 S HN 0.287 nan 8.310 nan 0.000 0.499 139 P HA 0.060 nan 4.420 nan 0.000 0.245 139 P C 0.884 178.180 177.300 -0.007 0.000 1.212 139 P CA 0.427 63.527 63.100 0.000 0.000 0.774 139 P CB 0.056 31.761 31.700 0.009 0.000 0.999 140 L N -1.476 119.735 121.223 -0.020 0.000 2.375 140 L HA 0.066 4.406 4.340 -0.001 0.000 0.215 140 L C 0.925 177.769 176.870 -0.043 0.000 1.108 140 L CA -0.267 54.558 54.840 -0.026 0.000 0.830 140 L CB -0.608 41.435 42.059 -0.027 0.000 0.959 140 L HN -0.087 nan 8.230 nan 0.000 0.457 141 L N 0.521 121.701 121.223 -0.073 0.000 2.573 141 L HA -0.108 4.231 4.340 -0.001 0.000 0.290 141 L C 1.107 177.974 176.870 -0.006 0.000 1.247 141 L CA 0.860 55.638 54.840 -0.103 0.000 0.876 141 L CB 0.709 42.600 42.059 -0.280 0.000 1.123 141 L HN 0.005 nan 8.230 nan 0.000 0.505 142 V N -0.107 119.821 119.914 0.023 0.000 3.548 142 V HA 0.720 4.839 4.120 -0.001 0.000 0.279 142 V C 0.990 177.139 176.094 0.091 0.000 1.446 142 V CA 0.607 62.934 62.300 0.047 0.000 1.023 142 V CB -0.090 31.737 31.823 0.008 0.000 0.820 142 V HN 1.152 nan 8.190 nan 0.000 0.438 143 G N 1.550 110.455 108.800 0.174 0.000 2.545 143 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.240 143 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.240 143 G C -2.595 172.337 174.900 0.054 0.000 1.172 143 G CA -0.126 45.069 45.100 0.158 0.000 0.949 143 G HN 0.643 nan 8.290 nan 0.000 0.574 144 P HA 0.406 nan 4.420 nan 0.000 0.268 144 P C -0.437 176.838 177.300 -0.041 0.000 1.204 144 P CA 0.608 63.682 63.100 -0.043 0.000 0.768 144 P CB 0.592 32.250 31.700 -0.069 0.000 0.842 145 M N 2.343 121.908 119.600 -0.059 0.000 2.518 145 M HA 0.349 4.828 4.480 -0.001 0.000 0.300 145 M C -0.610 175.639 176.300 -0.085 0.000 1.175 145 M CA -1.263 54.002 55.300 -0.059 0.000 0.890 145 M CB 1.847 34.411 32.600 -0.059 0.000 1.710 145 M HN 0.051 nan 8.290 nan 0.000 0.453 146 L N 3.509 124.693 121.223 -0.065 0.000 2.290 146 L HA 0.440 4.779 4.340 -0.001 0.000 0.284 146 L C -0.602 176.181 176.870 -0.145 0.000 1.078 146 L CA 0.002 54.789 54.840 -0.088 0.000 0.815 146 L CB 0.601 42.632 42.059 -0.047 0.000 1.162 146 L HN 0.482 nan 8.230 nan 0.000 0.435 147 I N 3.947 124.351 120.570 -0.277 0.000 2.382 147 I HA 0.398 4.567 4.170 -0.001 0.000 0.285 147 I C 0.013 175.725 176.117 -0.674 0.000 1.007 147 I CA -0.418 60.534 61.300 -0.580 0.000 1.142 147 I CB 1.201 38.815 38.000 -0.643 0.000 1.289 147 I HN 0.616 nan 8.210 nan 0.000 0.453 148 E N 5.242 125.061 120.200 -0.635 0.000 2.343 148 E HA 0.515 4.864 4.350 -0.001 0.000 0.270 148 E C -1.226 174.860 176.600 -0.858 0.000 0.895 148 E CA -0.564 55.438 56.400 -0.664 0.000 0.767 148 E CB 2.443 32.012 29.700 -0.218 0.000 1.248 148 E HN 0.330 nan 8.360 nan 0.000 0.440 149 F N 2.046 121.927 119.950 -0.115 0.000 2.798 149 F HA 0.224 4.750 4.527 -0.001 0.000 0.333 149 F C 0.660 176.507 175.800 0.077 0.000 1.324 149 F CA -0.693 57.156 58.000 -0.250 0.000 1.183 149 F CB 0.330 39.012 39.000 -0.529 0.000 1.132 149 F HN 0.289 nan 8.300 nan 0.000 0.521 150 N N 0.876 119.689 118.700 0.187 0.000 2.416 150 N HA 0.244 4.984 4.740 -0.001 0.000 0.267 150 N C -0.689 174.896 175.510 0.124 0.000 1.294 150 N CA 0.042 53.183 53.050 0.151 0.000 0.891 150 N CB 0.165 38.694 38.487 0.071 0.000 1.238 150 N HN 0.322 nan 8.380 nan 0.000 0.508 151 I N 1.212 121.896 120.570 0.191 0.000 2.433 151 I HA 0.364 4.533 4.170 -0.001 0.000 0.292 151 I C -2.232 173.816 176.117 -0.114 0.000 1.001 151 I CA -2.141 59.158 61.300 -0.000 0.000 1.119 151 I CB 2.558 40.468 38.000 -0.151 0.000 1.289 151 I HN -0.125 nan 8.210 nan 0.000 0.438 152 P HA 0.185 nan 4.420 nan 0.000 0.262 152 P C -0.282 176.887 177.300 -0.218 0.000 1.620 152 P CA -0.202 62.812 63.100 -0.144 0.000 1.089 152 P CB 0.518 32.175 31.700 -0.072 0.000 1.601 153 V N 3.626 123.321 119.914 -0.364 0.000 2.763 153 V HA 0.021 4.141 4.120 -0.001 0.000 0.306 153 V C 0.931 176.934 176.094 -0.152 0.000 1.059 153 V CA 0.708 62.809 62.300 -0.333 0.000 1.138 153 V CB 0.475 32.043 31.823 -0.425 0.000 0.940 153 V HN 0.595 nan 8.190 nan 0.000 0.489 154 D N 3.917 124.276 120.400 -0.067 0.000 2.402 154 D HA 0.233 4.872 4.640 -0.001 0.000 0.252 154 D C 0.747 177.062 176.300 0.026 0.000 1.294 154 D CA -0.483 53.506 54.000 -0.019 0.000 0.948 154 D CB 1.432 42.224 40.800 -0.013 0.000 1.202 154 D HN 0.374 nan 8.370 nan 0.000 0.561 155 L N 2.709 123.953 121.223 0.034 0.000 2.043 155 L HA -0.234 4.105 4.340 -0.001 0.000 0.212 155 L C 2.025 178.927 176.870 0.054 0.000 1.075 155 L CA 1.217 56.096 54.840 0.065 0.000 0.752 155 L CB -0.273 41.832 42.059 0.077 0.000 0.891 155 L HN 0.239 nan 8.230 nan 0.000 0.432 156 K N -0.045 120.378 120.400 0.039 0.000 2.063 156 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 156 K C 1.838 178.452 176.600 0.022 0.000 1.048 156 K CA 1.093 57.397 56.287 0.029 0.000 0.928 156 K CB -0.599 31.915 32.500 0.023 0.000 0.713 156 K HN 0.034 nan 8.250 nan 0.000 0.442 157 L N 0.159 121.397 121.223 0.026 0.000 2.027 157 L HA -0.119 4.220 4.340 -0.001 0.000 0.206 157 L C 1.931 178.818 176.870 0.028 0.000 1.074 157 L CA 1.403 56.259 54.840 0.026 0.000 0.745 157 L CB -0.406 41.673 42.059 0.034 0.000 0.898 157 L HN -0.037 nan 8.230 nan 0.000 0.433 158 V N -0.209 119.735 119.914 0.050 0.000 2.295 158 V HA -0.323 3.796 4.120 -0.001 0.000 0.246 158 V C 2.560 178.651 176.094 -0.006 0.000 1.049 158 V CA 1.983 64.304 62.300 0.035 0.000 1.024 158 V CB -0.619 31.259 31.823 0.092 0.000 0.648 158 V HN 0.627 nan 8.190 nan 0.000 0.447 159 E N -0.211 119.992 120.200 0.005 0.000 2.058 159 E HA -0.325 4.024 4.350 -0.001 0.000 0.194 159 E C 2.321 178.903 176.600 -0.030 0.000 0.997 159 E CA 1.869 58.255 56.400 -0.022 0.000 0.801 159 E CB -0.240 29.459 29.700 -0.003 0.000 0.746 159 E HN 0.644 nan 8.360 nan 0.000 0.450 160 Q N 0.077 119.868 119.800 -0.015 0.000 2.096 160 Q HA -0.237 4.102 4.340 -0.001 0.000 0.204 160 Q C 2.088 178.073 176.000 -0.025 0.000 0.982 160 Q CA 1.870 57.664 55.803 -0.016 0.000 0.850 160 Q CB -0.014 28.720 28.738 -0.007 0.000 0.901 160 Q HN 0.469 nan 8.270 nan 0.000 0.422 161 Q N -0.270 119.511 119.800 -0.031 0.000 2.436 161 Q HA -0.004 4.335 4.340 -0.001 0.000 0.209 161 Q C 0.025 175.990 176.000 -0.059 0.000 0.965 161 Q CA 0.442 56.218 55.803 -0.046 0.000 0.910 161 Q CB 0.311 29.012 28.738 -0.062 0.000 0.980 161 Q HN 0.264 nan 8.270 nan 0.000 0.491 162 N N 0.578 119.240 118.700 -0.062 0.000 2.757 162 N HA 0.111 4.850 4.740 -0.001 0.000 0.296 162 N C -2.162 173.316 175.510 -0.054 0.000 1.874 162 N CA -0.866 52.141 53.050 -0.071 0.000 0.885 162 N CB 1.119 39.540 38.487 -0.110 0.000 1.242 162 N HN 0.116 nan 8.380 nan 0.000 0.488 163 P HA -0.180 nan 4.420 nan 0.000 0.216 163 P C 1.081 178.381 177.300 0.000 0.000 1.150 163 P CA 1.180 64.269 63.100 -0.018 0.000 0.843 163 P CB 0.549 32.242 31.700 -0.011 0.000 0.787 164 K N -0.405 120.018 120.400 0.038 0.000 2.283 164 K HA 0.018 4.337 4.320 -0.001 0.000 0.202 164 K C 0.542 177.221 176.600 0.132 0.000 1.048 164 K CA 0.280 56.632 56.287 0.109 0.000 0.948 164 K CB -0.219 32.433 32.500 0.253 0.000 0.742 164 K HN 0.048 nan 8.250 nan 0.000 0.458 165 V N 3.359 123.310 119.914 0.062 0.000 2.446 165 V HA -0.011 4.108 4.120 -0.001 0.000 0.276 165 V C 0.249 176.311 176.094 -0.054 0.000 1.030 165 V CA 0.196 62.497 62.300 0.001 0.000 1.033 165 V CB 0.465 32.180 31.823 -0.180 0.000 0.993 165 V HN 0.180 nan 8.190 nan 0.000 0.477 166 K N 4.050 124.412 120.400 -0.064 0.000 2.102 166 K HA 0.395 4.715 4.320 -0.001 0.000 0.244 166 K C 0.090 176.641 176.600 -0.081 0.000 1.021 166 K CA -0.812 55.428 56.287 -0.080 0.000 0.913 166 K CB 0.538 32.976 32.500 -0.102 0.000 1.062 166 K HN 0.391 nan 8.250 nan 0.000 0.485 167 L N 1.447 122.624 121.223 -0.077 0.000 2.554 167 L HA -0.093 4.247 4.340 -0.001 0.000 0.293 167 L C 1.083 177.903 176.870 -0.083 0.000 1.252 167 L CA 2.139 56.933 54.840 -0.078 0.000 0.862 167 L CB -0.324 41.688 42.059 -0.078 0.000 1.113 167 L HN 1.015 nan 8.230 nan 0.000 0.510 168 G N 2.714 111.461 108.800 -0.089 0.000 2.184 168 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.264 168 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.264 168 G C 0.986 175.848 174.900 -0.063 0.000 0.975 168 G CA 0.532 45.569 45.100 -0.105 0.000 0.642 168 G HN 2.015 nan 8.290 nan 0.000 0.536 169 G N -1.192 107.609 108.800 0.002 0.000 2.225 169 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.264 169 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.264 169 G C 0.291 175.235 174.900 0.074 0.000 1.060 169 G CA 0.851 46.033 45.100 0.136 0.000 0.833 169 G HN 0.822 nan 8.290 nan 0.000 0.498 170 R N -0.961 119.489 120.500 -0.084 0.000 2.457 170 R HA 0.706 5.045 4.340 -0.001 0.000 0.284 170 R C -0.681 175.455 176.300 -0.272 0.000 1.024 170 R CA -0.705 55.269 56.100 -0.211 0.000 1.025 170 R CB 1.435 31.611 30.300 -0.207 0.000 1.063 170 R HN 0.467 nan 8.270 nan 0.000 0.493 171 Y N -0.488 119.439 120.300 -0.621 0.000 2.482 171 Y HA 0.321 4.870 4.550 -0.001 0.000 0.334 171 Y C -1.381 174.306 175.900 -0.354 0.000 1.091 171 Y CA -0.303 57.492 58.100 -0.507 0.000 1.027 171 Y CB 2.210 40.288 38.460 -0.637 0.000 1.306 171 Y HN 0.513 nan 8.280 nan 0.000 0.446 172 T N 7.495 121.378 114.554 -1.118 0.000 2.916 172 T HA 0.416 4.765 4.350 -0.001 0.000 0.298 172 T C -2.973 171.203 174.700 -0.873 0.000 1.031 172 T CA -1.514 60.174 62.100 -0.686 0.000 0.993 172 T CB 1.989 70.632 68.868 -0.375 0.000 1.045 172 T HN 0.348 nan 8.240 nan 0.000 0.454 173 P HA 0.178 nan 4.420 nan 0.000 0.265 173 P C 0.640 177.851 177.300 -0.148 0.000 1.193 173 P CA -0.139 62.886 63.100 -0.124 0.000 0.765 173 P CB 0.550 32.283 31.700 0.056 0.000 0.823 174 M N 2.118 121.668 119.600 -0.084 0.000 2.394 174 M HA -0.056 4.423 4.480 -0.001 0.000 0.266 174 M C 0.357 176.640 176.300 -0.029 0.000 1.098 174 M CA 1.576 56.835 55.300 -0.068 0.000 1.149 174 M CB 0.165 32.738 32.600 -0.045 0.000 1.369 174 M HN 0.174 nan 8.290 nan 0.000 0.450 175 D N 0.265 120.665 120.400 -0.000 0.000 2.271 175 D HA 0.058 4.697 4.640 -0.001 0.000 0.206 175 D C 0.739 177.041 176.300 0.003 0.000 0.967 175 D CA 0.585 54.588 54.000 0.005 0.000 0.867 175 D CB 0.173 40.984 40.800 0.019 0.000 0.960 175 D HN 0.490 nan 8.370 nan 0.000 0.509 176 c N -0.992 117.612 118.600 0.006 0.000 3.259 176 c HA 0.686 5.256 4.570 -0.001 0.000 0.328 176 c C -0.677 173.411 174.090 -0.004 0.000 1.425 176 c CA -1.161 55.171 56.329 0.004 0.000 1.465 176 c CB 1.298 43.819 42.510 0.017 0.000 1.890 176 c HN -0.070 nan 8.230 nan 0.000 0.450 177 I N 2.930 123.494 120.570 -0.010 0.000 2.328 177 I HA 0.338 4.507 4.170 -0.001 0.000 0.287 177 I C 0.564 176.665 176.117 -0.027 0.000 1.012 177 I CA 0.596 61.885 61.300 -0.020 0.000 1.195 177 I CB 1.069 39.051 38.000 -0.030 0.000 1.350 177 I HN 0.904 nan 8.210 nan 0.000 0.464 178 S N 8.966 124.659 115.700 -0.012 0.000 2.513 178 S HA 0.421 4.890 4.470 -0.001 0.000 0.276 178 S C -1.059 173.470 174.600 -0.117 0.000 1.254 178 S CA -1.087 57.094 58.200 -0.031 0.000 1.053 178 S CB 1.058 64.311 63.200 0.088 0.000 0.958 178 S HN 0.498 nan 8.310 nan 0.000 0.491 179 P HA 0.038 nan 4.420 nan 0.000 0.240 179 P C -0.475 176.657 177.300 -0.280 0.000 1.190 179 P CA 0.387 63.295 63.100 -0.319 0.000 0.781 179 P CB -0.041 31.407 31.700 -0.420 0.000 0.931 180 H N 1.488 120.570 119.070 0.021 0.000 2.820 180 H HA 0.320 4.875 4.556 -0.001 0.000 0.278 180 H C 0.111 175.494 175.328 0.092 0.000 1.142 180 H CA -0.188 55.879 56.048 0.032 0.000 1.346 180 H CB 0.388 30.162 29.762 0.019 0.000 1.438 180 H HN 0.102 nan 8.280 nan 0.000 0.473 181 K N 3.296 123.808 120.400 0.187 0.000 2.354 181 K HA 0.326 4.645 4.320 -0.001 0.000 0.257 181 K C -0.582 176.198 176.600 0.300 0.000 1.062 181 K CA -0.485 55.959 56.287 0.261 0.000 0.971 181 K CB 1.326 33.945 32.500 0.199 0.000 1.305 181 K HN 0.226 nan 8.250 nan 0.000 0.449 182 V N 2.280 122.389 119.914 0.325 0.000 2.370 182 V HA 0.419 4.538 4.120 -0.001 0.000 0.279 182 V C 0.040 176.105 176.094 -0.047 0.000 1.029 182 V CA -1.023 61.347 62.300 0.117 0.000 0.870 182 V CB 1.340 33.241 31.823 0.130 0.000 0.984 182 V HN 0.738 nan 8.190 nan 0.000 0.451 183 A N 6.556 128.995 122.820 -0.635 0.000 2.249 183 A HA 0.777 5.096 4.320 -0.001 0.000 0.314 183 A C -0.394 177.041 177.584 -0.248 0.000 1.290 183 A CA -0.415 51.172 52.037 -0.750 0.000 0.893 183 A CB 0.104 18.327 19.000 -1.295 0.000 1.165 183 A HN 0.814 nan 8.150 nan 0.000 0.530 184 I N 3.729 124.319 120.570 0.033 0.000 2.304 184 I HA 0.288 4.457 4.170 -0.001 0.000 0.291 184 I C -0.490 175.674 176.117 0.078 0.000 1.018 184 I CA -0.016 61.326 61.300 0.070 0.000 1.260 184 I CB 1.023 39.157 38.000 0.224 0.000 1.390 184 I HN 0.495 nan 8.210 nan 0.000 0.475 185 I N 7.495 128.067 120.570 0.003 0.000 2.378 185 I HA 0.422 4.591 4.170 -0.001 0.000 0.291 185 I C -0.361 175.801 176.117 0.075 0.000 0.992 185 I CA -0.441 60.904 61.300 0.075 0.000 1.154 185 I CB 1.605 39.670 38.000 0.110 0.000 1.315 185 I HN 0.397 nan 8.210 nan 0.000 0.448 186 I N 8.218 128.799 120.570 0.019 0.000 2.411 186 I HA 0.318 4.488 4.170 -0.001 0.000 0.284 186 I C -2.300 173.886 176.117 0.115 0.000 1.012 186 I CA -2.068 59.215 61.300 -0.027 0.000 1.119 186 I CB 1.743 39.560 38.000 -0.305 0.000 1.261 186 I HN 0.271 nan 8.210 nan 0.000 0.448 187 P HA 0.123 nan 4.420 nan 0.000 0.271 187 P C -1.084 176.475 177.300 0.431 0.000 1.216 187 P CA 0.279 63.554 63.100 0.291 0.000 0.771 187 P CB 0.860 32.744 31.700 0.305 0.000 0.864 188 F N 3.036 123.152 119.950 0.277 0.000 2.641 188 F HA 0.638 5.164 4.527 -0.001 0.000 0.308 188 F C -1.031 174.943 175.800 0.289 0.000 1.105 188 F CA -0.778 57.351 58.000 0.214 0.000 0.964 188 F CB 2.216 41.257 39.000 0.068 0.000 1.294 188 F HN 0.286 nan 8.300 nan 0.000 0.442 189 R N 4.759 124.848 120.500 -0.684 0.000 3.170 189 R HA 0.143 4.482 4.340 -0.001 0.000 0.257 189 R C -0.995 174.824 176.300 -0.801 0.000 1.139 189 R CA -0.238 55.552 56.100 -0.516 0.000 1.158 189 R CB 1.130 31.480 30.300 0.084 0.000 1.269 189 R HN 1.035 nan 8.270 nan 0.000 0.459 190 N N 2.857 121.148 118.700 -0.681 0.000 2.714 190 N HA -0.191 4.548 4.740 -0.001 0.000 0.252 190 N C -0.699 174.483 175.510 -0.546 0.000 1.014 190 N CA 0.506 53.292 53.050 -0.440 0.000 0.735 190 N CB 0.046 38.382 38.487 -0.250 0.000 0.924 190 N HN 0.505 nan 8.380 nan 0.000 0.540 191 R N 0.884 120.901 120.500 -0.804 0.000 2.734 191 R HA 0.067 4.406 4.340 -0.001 0.000 0.395 191 R C 0.977 177.299 176.300 0.038 0.000 1.096 191 R CA -0.327 55.502 56.100 -0.451 0.000 1.071 191 R CB 0.526 30.568 30.300 -0.431 0.000 1.348 191 R HN 0.364 nan 8.270 nan 0.000 0.600 192 Q N 1.163 121.030 119.800 0.113 0.000 2.096 192 Q HA -0.135 4.204 4.340 -0.001 0.000 0.204 192 Q C 1.360 177.405 176.000 0.075 0.000 0.982 192 Q CA 1.800 57.717 55.803 0.191 0.000 0.850 192 Q CB 0.341 29.156 28.738 0.128 0.000 0.901 192 Q HN 0.162 nan 8.270 nan 0.000 0.422 193 E N -0.625 119.566 120.200 -0.016 0.000 2.077 193 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 193 E C 1.983 178.694 176.600 0.185 0.000 0.989 193 E CA 1.236 57.646 56.400 0.016 0.000 0.800 193 E CB -0.360 29.326 29.700 -0.023 0.000 0.746 193 E HN 0.556 nan 8.360 nan 0.000 0.452 194 H N 0.644 119.785 119.070 0.119 0.000 2.357 194 H HA 0.003 4.558 4.556 -0.001 0.000 0.301 194 H C 2.286 177.762 175.328 0.247 0.000 1.082 194 H CA 0.460 56.611 56.048 0.172 0.000 1.342 194 H CB -0.630 29.163 29.762 0.052 0.000 1.389 194 H HN 0.078 nan 8.280 nan 0.000 0.511 195 L N 0.857 122.261 121.223 0.302 0.000 2.043 195 L HA -0.247 4.093 4.340 -0.001 0.000 0.212 195 L C 2.110 179.105 176.870 0.208 0.000 1.075 195 L CA 1.608 56.555 54.840 0.179 0.000 0.752 195 L CB -0.193 41.850 42.059 -0.028 0.000 0.891 195 L HN 0.279 nan 8.230 nan 0.000 0.432 196 K N -0.951 119.540 120.400 0.152 0.000 2.032 196 K HA -0.231 4.088 4.320 -0.001 0.000 0.209 196 K C 1.975 178.687 176.600 0.188 0.000 1.048 196 K CA 1.806 58.148 56.287 0.092 0.000 0.927 196 K CB -0.408 32.059 32.500 -0.055 0.000 0.712 196 K HN 0.337 nan 8.250 nan 0.000 0.441 197 Y N -0.679 119.777 120.300 0.260 0.000 2.242 197 Y HA -0.258 4.291 4.550 -0.001 0.000 0.291 197 Y C 2.393 178.560 175.900 0.444 0.000 1.137 197 Y CA 0.912 59.225 58.100 0.356 0.000 1.181 197 Y CB -0.228 38.501 38.460 0.447 0.000 0.989 197 Y HN 0.242 nan 8.280 nan 0.000 0.527 198 W N 0.739 122.271 121.300 0.387 0.000 2.335 198 W HA -0.262 4.397 4.660 -0.001 0.000 0.311 198 W C 1.818 178.438 176.519 0.168 0.000 1.213 198 W CA 1.966 59.459 57.345 0.247 0.000 1.274 198 W CB -0.439 29.100 29.460 0.131 0.000 1.148 198 W HN -0.033 nan 8.180 nan 0.000 0.498 199 L N -0.996 120.519 121.223 0.488 0.000 2.056 199 L HA -0.237 4.102 4.340 -0.001 0.000 0.207 199 L C 2.418 179.406 176.870 0.196 0.000 1.078 199 L CA 1.654 56.705 54.840 0.351 0.000 0.749 199 L CB -1.433 40.861 42.059 0.391 0.000 0.901 199 L HN 0.090 nan 8.230 nan 0.000 0.433 200 Y N -0.151 120.187 120.300 0.063 0.000 2.128 200 Y HA -0.351 4.198 4.550 -0.001 0.000 0.284 200 Y C 2.397 178.181 175.900 -0.193 0.000 1.154 200 Y CA 1.815 59.861 58.100 -0.091 0.000 1.149 200 Y CB -0.445 37.903 38.460 -0.186 0.000 0.976 200 Y HN 0.033 nan 8.280 nan 0.000 0.505 201 Y N -1.277 119.054 120.300 0.052 0.000 2.206 201 Y HA -0.178 4.372 4.550 -0.001 0.000 0.292 201 Y C 2.333 178.006 175.900 -0.377 0.000 1.123 201 Y CA 0.560 58.567 58.100 -0.155 0.000 1.142 201 Y CB -0.143 38.296 38.460 -0.034 0.000 1.006 201 Y HN 0.101 nan 8.280 nan 0.000 0.518 202 L N -0.655 120.293 121.223 -0.458 0.000 2.072 202 L HA -0.216 4.123 4.340 -0.001 0.000 0.205 202 L C 2.265 178.785 176.870 -0.584 0.000 1.079 202 L CA 1.754 56.126 54.840 -0.780 0.000 0.752 202 L CB -1.440 39.651 42.059 -1.614 0.000 0.906 202 L HN 0.399 nan 8.230 nan 0.000 0.436 203 H N 0.011 118.890 119.070 -0.317 0.000 2.319 203 H HA -0.116 4.439 4.556 -0.001 0.000 0.297 203 H C -0.263 174.927 175.328 -0.230 0.000 1.097 203 H CA 1.823 57.764 56.048 -0.178 0.000 1.285 203 H CB -1.436 28.305 29.762 -0.035 0.000 1.368 203 H HN 0.263 nan 8.280 nan 0.000 0.495 204 P HA -0.107 nan 4.420 nan 0.000 0.216 204 P C 1.856 179.032 177.300 -0.207 0.000 1.153 204 P CA 1.107 64.105 63.100 -0.171 0.000 0.848 204 P CB -0.099 31.484 31.700 -0.196 0.000 0.787 205 I N -1.342 119.074 120.570 -0.257 0.000 2.142 205 I HA -0.244 3.925 4.170 -0.001 0.000 0.240 205 I C 2.303 178.226 176.117 -0.323 0.000 1.078 205 I CA 1.414 62.543 61.300 -0.285 0.000 1.343 205 I CB -0.805 36.981 38.000 -0.357 0.000 1.046 205 I HN -0.125 nan 8.210 nan 0.000 0.405 206 L N 0.035 120.991 121.223 -0.446 0.000 2.013 206 L HA -0.302 4.038 4.340 -0.001 0.000 0.212 206 L C 2.684 179.392 176.870 -0.269 0.000 1.073 206 L CA 1.670 56.209 54.840 -0.502 0.000 0.753 206 L CB -0.788 40.664 42.059 -1.010 0.000 0.890 206 L HN 0.316 nan 8.230 nan 0.000 0.432 207 Q N -0.421 119.225 119.800 -0.257 0.000 2.096 207 Q HA -0.207 4.132 4.340 -0.001 0.000 0.204 207 Q C 2.406 178.304 176.000 -0.170 0.000 0.982 207 Q CA 1.482 57.069 55.803 -0.359 0.000 0.850 207 Q CB -0.122 28.288 28.738 -0.547 0.000 0.901 207 Q HN 0.399 nan 8.270 nan 0.000 0.422 208 R N 0.404 120.812 120.500 -0.153 0.000 2.152 208 R HA -0.139 4.200 4.340 -0.001 0.000 0.232 208 R C 1.824 178.081 176.300 -0.073 0.000 1.117 208 R CA 1.046 57.087 56.100 -0.098 0.000 0.981 208 R CB -0.060 30.173 30.300 -0.111 0.000 0.870 208 R HN 0.404 nan 8.270 nan 0.000 0.451 209 Q N 0.484 120.233 119.800 -0.086 0.000 2.482 209 Q HA -0.044 4.296 4.340 -0.001 0.000 0.209 209 Q C -0.310 175.714 176.000 0.039 0.000 0.961 209 Q CA 0.109 55.882 55.803 -0.051 0.000 0.945 209 Q CB 0.272 28.961 28.738 -0.083 0.000 1.012 209 Q HN 0.242 nan 8.270 nan 0.000 0.515 210 Q N 0.246 120.100 119.800 0.090 0.000 2.452 210 Q HA -0.202 4.137 4.340 -0.001 0.000 0.318 210 Q C -1.076 175.077 176.000 0.256 0.000 1.386 210 Q CA 0.338 56.257 55.803 0.194 0.000 0.872 210 Q CB -1.720 27.098 28.738 0.134 0.000 1.151 210 Q HN 0.398 nan 8.270 nan 0.000 0.417 211 L N -0.263 121.162 121.223 0.337 0.000 2.330 211 L HA 0.496 4.835 4.340 -0.001 0.000 0.271 211 L C 0.330 177.489 176.870 0.482 0.000 1.013 211 L CA -0.989 54.076 54.840 0.375 0.000 0.816 211 L CB 1.196 43.437 42.059 0.303 0.000 1.287 211 L HN -0.022 nan 8.230 nan 0.000 0.435 212 D N 1.602 122.205 120.400 0.338 0.000 2.456 212 D HA 0.267 4.906 4.640 -0.001 0.000 0.219 212 D C -1.119 175.361 176.300 0.299 0.000 1.126 212 D CA -0.047 54.075 54.000 0.204 0.000 0.890 212 D CB 0.127 41.012 40.800 0.141 0.000 1.025 212 D HN 0.314 nan 8.370 nan 0.000 0.511 213 Y N 0.661 121.085 120.300 0.207 0.000 2.633 213 Y HA 0.866 5.416 4.550 -0.001 0.000 0.339 213 Y C -0.270 175.771 175.900 0.235 0.000 1.045 213 Y CA -1.410 56.834 58.100 0.240 0.000 1.098 213 Y CB 1.351 39.932 38.460 0.202 0.000 1.296 213 Y HN 0.194 nan 8.280 nan 0.000 0.494 214 G N 1.636 110.703 108.800 0.445 0.000 2.682 214 G HA2 0.605 4.565 3.960 -0.001 0.000 0.300 214 G HA3 0.605 4.565 3.960 -0.001 0.000 0.300 214 G C -2.087 172.970 174.900 0.261 0.000 1.391 214 G CA -0.907 44.358 45.100 0.276 0.000 0.990 214 G HN 0.514 nan 8.290 nan 0.000 0.501 215 I N 1.236 121.851 120.570 0.075 0.000 2.354 215 I HA 0.420 4.589 4.170 -0.001 0.000 0.292 215 I C -1.081 174.894 176.117 -0.238 0.000 0.989 215 I CA -1.454 59.896 61.300 0.083 0.000 1.188 215 I CB 1.033 39.187 38.000 0.257 0.000 1.342 215 I HN 0.372 nan 8.210 nan 0.000 0.457 216 Y N 4.731 125.060 120.300 0.049 0.000 2.338 216 Y HA 0.462 5.011 4.550 -0.001 0.000 0.333 216 Y C 0.042 175.932 175.900 -0.016 0.000 0.968 216 Y CA -0.908 57.223 58.100 0.052 0.000 1.123 216 Y CB 2.029 40.508 38.460 0.032 0.000 1.165 216 Y HN 0.177 nan 8.280 nan 0.000 0.452 217 V N 5.703 125.683 119.914 0.111 0.000 2.350 217 V HA 0.297 4.416 4.120 -0.001 0.000 0.276 217 V C -0.296 175.844 176.094 0.076 0.000 1.028 217 V CA -0.643 61.631 62.300 -0.043 0.000 0.860 217 V CB 0.844 32.480 31.823 -0.312 0.000 0.990 217 V HN 0.503 nan 8.190 nan 0.000 0.453 218 I N 4.596 125.241 120.570 0.125 0.000 2.282 218 I HA 0.264 4.434 4.170 -0.001 0.000 0.290 218 I C 0.318 176.573 176.117 0.231 0.000 1.090 218 I CA -0.306 61.086 61.300 0.153 0.000 1.231 218 I CB 0.344 38.409 38.000 0.109 0.000 1.434 218 I HN 0.557 nan 8.210 nan 0.000 0.487 219 N N 5.493 124.343 118.700 0.249 0.000 2.408 219 N HA 0.062 4.802 4.740 -0.001 0.000 0.257 219 N C -0.135 175.525 175.510 0.250 0.000 1.064 219 N CA -0.138 53.130 53.050 0.364 0.000 0.952 219 N CB 0.811 39.517 38.487 0.365 0.000 1.093 219 N HN 0.512 nan 8.380 nan 0.000 0.490 220 Q N 3.026 122.972 119.800 0.244 0.000 2.295 220 Q HA 0.424 4.764 4.340 -0.001 0.000 0.259 220 Q C -0.524 175.583 176.000 0.179 0.000 0.976 220 Q CA -0.746 55.152 55.803 0.158 0.000 0.923 220 Q CB 0.620 29.413 28.738 0.092 0.000 1.185 220 Q HN 0.732 nan 8.270 nan 0.000 0.410 221 A N 3.411 126.323 122.820 0.153 0.000 2.296 221 A HA 0.725 5.044 4.320 -0.001 0.000 0.264 221 A C 0.536 178.198 177.584 0.130 0.000 1.097 221 A CA 0.454 52.576 52.037 0.141 0.000 0.811 221 A CB -0.039 19.038 19.000 0.128 0.000 1.072 221 A HN 1.197 nan 8.150 nan 0.000 0.495 222 G N -0.483 108.384 108.800 0.111 0.000 2.855 222 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.352 222 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.352 222 G C -0.178 174.785 174.900 0.104 0.000 1.415 222 G CA 0.156 45.314 45.100 0.097 0.000 0.871 222 G HN 0.803 nan 8.290 nan 0.000 0.543 223 E N 0.006 120.260 120.200 0.089 0.000 2.869 223 E HA 0.306 4.655 4.350 -0.001 0.000 0.207 223 E C 1.077 177.733 176.600 0.093 0.000 0.986 223 E CA 0.568 57.022 56.400 0.090 0.000 1.131 223 E CB 0.260 29.998 29.700 0.063 0.000 1.098 223 E HN 0.788 nan 8.360 nan 0.000 0.459 224 S N -0.452 115.310 115.700 0.103 0.000 2.694 224 S HA 0.415 4.884 4.470 -0.001 0.000 0.278 224 S C 0.628 175.326 174.600 0.163 0.000 1.152 224 S CA -0.811 57.441 58.200 0.087 0.000 1.010 224 S CB 1.013 64.232 63.200 0.032 0.000 1.104 224 S HN 0.086 nan 8.310 nan 0.000 0.547 225 M N 1.381 121.075 119.600 0.158 0.000 2.255 225 M HA 0.198 4.678 4.480 -0.001 0.000 0.356 225 M C -0.559 176.010 176.300 0.448 0.000 1.338 225 M CA -0.236 55.239 55.300 0.292 0.000 0.962 225 M CB -0.786 31.980 32.600 0.276 0.000 1.877 225 M HN 0.591 nan 8.290 nan 0.000 0.463 226 F N 4.287 124.390 119.950 0.256 0.000 2.471 226 F HA 0.187 4.714 4.527 -0.001 0.000 0.353 226 F C 0.481 176.396 175.800 0.192 0.000 1.113 226 F CA 0.292 58.416 58.000 0.206 0.000 1.262 226 F CB 0.248 39.332 39.000 0.139 0.000 1.146 226 F HN 0.661 nan 8.300 nan 0.000 0.578 227 N N 4.950 123.302 118.700 -0.581 0.000 2.762 227 N HA 0.181 4.920 4.740 -0.001 0.000 0.252 227 N C 1.034 176.201 175.510 -0.571 0.000 1.269 227 N CA -0.469 52.264 53.050 -0.529 0.000 0.799 227 N CB 0.388 38.390 38.487 -0.809 0.000 1.173 227 N HN 0.758 nan 8.380 nan 0.000 0.516 228 R N 2.188 122.520 120.500 -0.280 0.000 2.112 228 R HA -0.206 4.133 4.340 -0.001 0.000 0.242 228 R C 1.728 177.961 176.300 -0.112 0.000 1.137 228 R CA 2.366 58.425 56.100 -0.069 0.000 0.944 228 R CB -0.176 30.207 30.300 0.139 0.000 0.857 228 R HN 0.549 nan 8.270 nan 0.000 0.435 229 A N 0.854 123.578 122.820 -0.161 0.000 1.902 229 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 229 A C 2.126 179.661 177.584 -0.082 0.000 1.181 229 A CA 1.669 53.638 52.037 -0.113 0.000 0.623 229 A CB -0.508 18.368 19.000 -0.205 0.000 0.818 229 A HN 0.448 nan 8.150 nan 0.000 0.443 230 K N -0.878 119.397 120.400 -0.209 0.000 2.097 230 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 230 K C 1.750 178.249 176.600 -0.168 0.000 1.049 230 K CA 1.126 57.291 56.287 -0.203 0.000 0.933 230 K CB -0.208 32.098 32.500 -0.323 0.000 0.717 230 K HN 0.290 nan 8.250 nan 0.000 0.442 231 L N 1.368 122.480 121.223 -0.185 0.000 2.046 231 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 231 L C 2.088 178.940 176.870 -0.029 0.000 1.077 231 L CA 1.502 56.266 54.840 -0.127 0.000 0.747 231 L CB -0.864 41.120 42.059 -0.124 0.000 0.896 231 L HN 0.270 nan 8.230 nan 0.000 0.432 232 L N -0.940 120.305 121.223 0.037 0.000 2.083 232 L HA -0.208 4.131 4.340 -0.001 0.000 0.209 232 L C 2.289 179.207 176.870 0.080 0.000 1.083 232 L CA 0.797 55.725 54.840 0.146 0.000 0.752 232 L CB -0.611 41.542 42.059 0.156 0.000 0.899 232 L HN 0.338 nan 8.230 nan 0.000 0.433 233 N N 0.059 118.761 118.700 0.003 0.000 2.084 233 N HA -0.138 4.602 4.740 -0.001 0.000 0.190 233 N C 1.963 177.474 175.510 0.001 0.000 1.030 233 N CA 1.227 54.290 53.050 0.020 0.000 0.849 233 N CB -0.480 38.002 38.487 -0.007 0.000 1.012 233 N HN 0.067 nan 8.380 nan 0.000 0.423 234 V N 1.153 120.971 119.914 -0.159 0.000 2.282 234 V HA -0.233 3.886 4.120 -0.001 0.000 0.249 234 V C 2.455 178.467 176.094 -0.137 0.000 1.057 234 V CA 2.160 64.242 62.300 -0.364 0.000 1.032 234 V CB -1.351 30.142 31.823 -0.551 0.000 0.645 234 V HN 0.379 nan 8.190 nan 0.000 0.447 235 G N -0.999 107.775 108.800 -0.042 0.000 2.469 235 G HA2 -0.347 3.613 3.960 -0.001 0.000 0.219 235 G HA3 -0.347 3.613 3.960 -0.001 0.000 0.219 235 G C 1.547 176.405 174.900 -0.069 0.000 1.150 235 G CA 1.148 46.240 45.100 -0.014 0.000 0.763 235 G HN 0.528 nan 8.290 nan 0.000 0.561 236 F N 1.417 121.221 119.950 -0.242 0.000 2.075 236 F HA 0.020 4.546 4.527 -0.001 0.000 0.297 236 F C 2.685 178.289 175.800 -0.327 0.000 1.113 236 F CA 1.995 59.675 58.000 -0.534 0.000 1.218 236 F CB -0.073 38.377 39.000 -0.918 0.000 0.984 236 F HN 0.003 nan 8.300 nan 0.000 0.472 237 K N -0.086 120.294 120.400 -0.033 0.000 2.057 237 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 237 K C 1.978 178.539 176.600 -0.065 0.000 1.050 237 K CA 1.415 57.673 56.287 -0.048 0.000 0.935 237 K CB -0.242 32.380 32.500 0.203 0.000 0.715 237 K HN 0.299 nan 8.250 nan 0.000 0.439 238 E N 0.488 120.666 120.200 -0.036 0.000 2.107 238 E HA -0.108 4.242 4.350 -0.001 0.000 0.191 238 E C 1.928 178.457 176.600 -0.119 0.000 0.982 238 E CA 0.836 57.228 56.400 -0.013 0.000 0.809 238 E CB -0.082 29.638 29.700 0.034 0.000 0.756 238 E HN 0.264 nan 8.360 nan 0.000 0.459 239 A N 0.998 123.625 122.820 -0.322 0.000 1.969 239 A HA -0.078 4.242 4.320 -0.001 0.000 0.218 239 A C 2.292 179.912 177.584 0.059 0.000 1.169 239 A CA 0.726 52.488 52.037 -0.458 0.000 0.635 239 A CB -0.552 17.966 19.000 -0.802 0.000 0.810 239 A HN 0.171 nan 8.150 nan 0.000 0.445 240 L N -0.863 120.353 121.223 -0.012 0.000 2.275 240 L HA -0.118 4.222 4.340 -0.001 0.000 0.215 240 L C 2.073 178.964 176.870 0.035 0.000 1.119 240 L CA 1.102 55.960 54.840 0.031 0.000 0.790 240 L CB -0.241 41.713 42.059 -0.175 0.000 0.919 240 L HN 0.335 nan 8.230 nan 0.000 0.443 241 K N -0.622 119.800 120.400 0.036 0.000 2.486 241 K HA -0.072 4.247 4.320 -0.001 0.000 0.194 241 K C 0.895 177.548 176.600 0.089 0.000 1.033 241 K CA 0.473 56.792 56.287 0.052 0.000 1.004 241 K CB 0.136 32.671 32.500 0.058 0.000 0.798 241 K HN 0.173 nan 8.250 nan 0.000 0.495 242 D N -0.990 119.499 120.400 0.148 0.000 2.338 242 D HA 0.047 4.686 4.640 -0.001 0.000 0.224 242 D C -0.495 175.924 176.300 0.197 0.000 0.967 242 D CA 0.796 54.922 54.000 0.210 0.000 0.896 242 D CB 0.441 41.472 40.800 0.384 0.000 1.028 242 D HN 0.002 nan 8.370 nan 0.000 0.493 243 Y N -0.046 120.203 120.300 -0.086 0.000 2.713 243 Y HA 0.142 4.691 4.550 -0.001 0.000 0.335 243 Y C -1.408 174.283 175.900 -0.349 0.000 1.222 243 Y CA -1.173 56.741 58.100 -0.310 0.000 1.061 243 Y CB 1.158 39.261 38.460 -0.594 0.000 1.314 243 Y HN -0.176 nan 8.280 nan 0.000 0.453 244 D N 2.068 121.985 120.400 -0.804 0.000 2.934 244 D HA 0.035 4.674 4.640 -0.001 0.000 0.237 244 D C -0.666 175.396 176.300 -0.397 0.000 1.158 244 D CA 0.071 53.762 54.000 -0.516 0.000 0.971 244 D CB -1.136 39.373 40.800 -0.486 0.000 1.123 244 D HN 0.372 nan 8.370 nan 0.000 0.467 245 Y N 1.326 121.574 120.300 -0.086 0.000 2.578 245 Y HA -0.026 4.523 4.550 -0.001 0.000 0.339 245 Y C 1.723 177.521 175.900 -0.170 0.000 1.231 245 Y CA 0.020 58.035 58.100 -0.141 0.000 1.461 245 Y CB 0.535 38.766 38.460 -0.381 0.000 1.323 245 Y HN 0.237 nan 8.280 nan 0.000 0.590 246 N N -0.417 118.277 118.700 -0.010 0.000 2.159 246 N HA 0.132 4.871 4.740 -0.001 0.000 0.217 246 N C -0.937 174.599 175.510 0.044 0.000 1.223 246 N CA -0.182 52.906 53.050 0.063 0.000 0.896 246 N CB 0.496 39.018 38.487 0.059 0.000 1.064 246 N HN 0.386 nan 8.380 nan 0.000 0.518 247 c N 0.436 118.902 118.600 -0.224 0.000 2.609 247 c HA 0.766 5.335 4.570 -0.001 0.000 0.313 247 c C -1.918 171.773 174.090 -0.666 0.000 1.175 247 c CA -0.945 55.272 56.329 -0.187 0.000 1.434 247 c CB -0.207 42.285 42.510 -0.030 0.000 2.005 247 c HN 0.268 nan 8.230 nan 0.000 0.471 248 F N 4.495 124.388 119.950 -0.096 0.000 2.507 248 F HA 0.566 5.093 4.527 -0.001 0.000 0.328 248 F C -0.012 175.460 175.800 -0.546 0.000 1.136 248 F CA -0.731 57.035 58.000 -0.391 0.000 0.930 248 F CB 1.939 40.624 39.000 -0.524 0.000 1.166 248 F HN 0.306 nan 8.300 nan 0.000 0.436 249 V N 4.365 124.035 119.914 -0.406 0.000 2.370 249 V HA 0.359 4.479 4.120 -0.001 0.000 0.283 249 V C -0.643 175.213 176.094 -0.397 0.000 1.023 249 V CA -0.795 61.325 62.300 -0.299 0.000 0.857 249 V CB 0.988 32.764 31.823 -0.078 0.000 0.985 249 V HN 0.483 nan 8.190 nan 0.000 0.443 250 F N 3.283 123.305 119.950 0.120 0.000 2.385 250 F HA 0.592 5.118 4.527 -0.001 0.000 0.360 250 F C 0.580 176.428 175.800 0.079 0.000 1.122 250 F CA -0.137 57.941 58.000 0.131 0.000 1.090 250 F CB 1.739 40.875 39.000 0.227 0.000 1.150 250 F HN 0.430 nan 8.300 nan 0.000 0.472 251 S N 2.582 118.416 115.700 0.224 0.000 2.557 251 S HA 0.387 4.857 4.470 -0.001 0.000 0.291 251 S C -0.883 173.810 174.600 0.156 0.000 1.116 251 S CA -0.944 57.379 58.200 0.205 0.000 0.992 251 S CB 0.763 64.162 63.200 0.332 0.000 1.028 251 S HN 0.477 nan 8.310 nan 0.000 0.484 252 D N 2.523 123.035 120.400 0.188 0.000 2.382 252 D HA 0.047 4.686 4.640 -0.001 0.000 0.240 252 D C 1.307 177.685 176.300 0.129 0.000 1.146 252 D CA -0.142 53.961 54.000 0.171 0.000 0.897 252 D CB 1.295 42.226 40.800 0.220 0.000 1.197 252 D HN 0.306 nan 8.370 nan 0.000 0.432 253 V N 1.280 121.243 119.914 0.082 0.000 3.078 253 V HA -0.173 3.946 4.120 -0.001 0.000 0.265 253 V C 0.602 176.807 176.094 0.184 0.000 1.122 253 V CA 1.590 63.917 62.300 0.046 0.000 1.141 253 V CB -0.347 31.556 31.823 0.132 0.000 0.735 253 V HN 0.515 nan 8.190 nan 0.000 0.498 254 D N -1.121 119.347 120.400 0.113 0.000 2.559 254 D HA 0.193 4.832 4.640 -0.001 0.000 0.234 254 D C -0.268 176.000 176.300 -0.052 0.000 1.226 254 D CA -0.239 53.688 54.000 -0.122 0.000 0.830 254 D CB 0.122 40.653 40.800 -0.447 0.000 1.028 254 D HN 0.221 nan 8.370 nan 0.000 0.492 255 L N 1.198 122.549 121.223 0.213 0.000 2.362 255 L HA 0.509 4.849 4.340 -0.001 0.000 0.275 255 L C -0.645 176.361 176.870 0.226 0.000 0.998 255 L CA -0.991 53.979 54.840 0.216 0.000 0.820 255 L CB 1.768 43.987 42.059 0.266 0.000 1.270 255 L HN 0.056 nan 8.230 nan 0.000 0.415 256 I N 4.934 125.573 120.570 0.114 0.000 2.466 256 I HA 0.395 4.564 4.170 -0.001 0.000 0.289 256 I C -2.380 173.729 176.117 -0.014 0.000 1.026 256 I CA -2.007 59.287 61.300 -0.010 0.000 1.078 256 I CB 2.143 40.078 38.000 -0.108 0.000 1.249 256 I HN 0.284 nan 8.210 nan 0.000 0.429 257 P HA 0.325 nan 4.420 nan 0.000 0.280 257 P C 0.088 177.347 177.300 -0.068 0.000 1.244 257 P CA -0.414 62.693 63.100 0.011 0.000 0.784 257 P CB 1.264 33.007 31.700 0.072 0.000 0.913 258 M N 0.797 120.377 119.600 -0.034 0.000 2.561 258 M HA 0.093 4.572 4.480 -0.001 0.000 0.238 258 M C 0.715 176.980 176.300 -0.057 0.000 1.131 258 M CA 0.649 55.907 55.300 -0.070 0.000 1.046 258 M CB -0.084 32.480 32.600 -0.059 0.000 1.532 258 M HN 0.334 nan 8.290 nan 0.000 0.497 259 N N 0.839 119.526 118.700 -0.022 0.000 2.454 259 N HA 0.049 4.789 4.740 -0.001 0.000 0.291 259 N C -0.771 174.767 175.510 0.048 0.000 1.079 259 N CA -0.086 52.975 53.050 0.019 0.000 0.893 259 N CB 1.388 39.889 38.487 0.024 0.000 1.512 259 N HN 0.058 nan 8.380 nan 0.000 0.497 260 D N 1.613 122.036 120.400 0.039 0.000 2.403 260 D HA -0.121 4.519 4.640 -0.001 0.000 0.227 260 D C 0.653 176.942 176.300 -0.018 0.000 0.995 260 D CA 1.111 55.093 54.000 -0.029 0.000 0.928 260 D CB -0.156 40.593 40.800 -0.085 0.000 0.887 260 D HN 0.546 nan 8.370 nan 0.000 0.529 261 H N -0.650 118.416 119.070 -0.007 0.000 2.555 261 H HA 0.125 4.680 4.556 -0.001 0.000 0.269 261 H C 0.363 175.721 175.328 0.049 0.000 0.988 261 H CA 0.359 56.419 56.048 0.020 0.000 1.178 261 H CB -0.179 29.591 29.762 0.013 0.000 1.373 261 H HN 0.014 nan 8.280 nan 0.000 0.588 262 N N 1.523 120.314 118.700 0.152 0.000 3.124 262 N HA -0.031 4.708 4.740 -0.001 0.000 0.284 262 N C -0.808 174.838 175.510 0.227 0.000 1.209 262 N CA -0.046 53.095 53.050 0.152 0.000 1.149 262 N CB -0.343 38.226 38.487 0.137 0.000 1.434 262 N HN 0.065 nan 8.380 nan 0.000 0.529 263 T N 2.848 117.524 114.554 0.203 0.000 2.866 263 T HA -0.096 4.254 4.350 -0.001 0.000 0.293 263 T C 0.225 175.107 174.700 0.304 0.000 1.005 263 T CA 0.440 62.665 62.100 0.208 0.000 1.162 263 T CB 0.012 68.964 68.868 0.140 0.000 0.968 263 T HN 0.200 nan 8.240 nan 0.000 0.530 264 Y N 5.053 125.339 120.300 -0.023 0.000 2.667 264 Y HA 0.275 4.825 4.550 -0.001 0.000 0.340 264 Y C 1.187 177.067 175.900 -0.033 0.000 1.303 264 Y CA -0.833 57.259 58.100 -0.015 0.000 1.769 264 Y CB -0.585 37.837 38.460 -0.064 0.000 1.804 264 Y HN 0.595 nan 8.280 nan 0.000 0.451 265 R N -1.144 119.402 120.500 0.077 0.000 2.870 265 R HA 0.792 5.132 4.340 -0.001 0.000 0.262 265 R C -1.504 174.789 176.300 -0.011 0.000 1.112 265 R CA -0.775 55.278 56.100 -0.078 0.000 0.976 265 R CB 0.516 30.555 30.300 -0.436 0.000 1.261 265 R HN 0.191 nan 8.270 nan 0.000 0.453 266 c N 0.483 119.016 118.600 -0.112 0.000 2.364 266 c HA 0.727 5.296 4.570 -0.001 0.000 0.356 266 c C -0.600 173.342 174.090 -0.248 0.000 1.201 266 c CA -0.282 56.067 56.329 0.034 0.000 2.227 266 c CB 0.097 42.671 42.510 0.107 0.000 2.387 266 c HN 0.553 nan 8.230 nan 0.000 0.546 267 F N 0.061 120.070 119.950 0.099 0.000 2.740 267 F HA 0.381 4.907 4.527 -0.001 0.000 0.357 267 F C 1.614 177.476 175.800 0.104 0.000 1.141 267 F CA -0.611 57.447 58.000 0.096 0.000 1.044 267 F CB 0.502 39.550 39.000 0.079 0.000 1.430 267 F HN 0.550 nan 8.300 nan 0.000 0.518 268 S N -0.958 114.913 115.700 0.285 0.000 2.500 268 S HA 0.009 4.479 4.470 -0.001 0.000 0.239 268 S C 0.268 174.969 174.600 0.169 0.000 0.989 268 S CA 0.753 59.062 58.200 0.183 0.000 0.951 268 S CB -0.305 62.985 63.200 0.150 0.000 0.759 268 S HN 0.525 nan 8.310 nan 0.000 0.523 269 Q N 0.436 120.360 119.800 0.206 0.000 2.495 269 Q HA 0.525 4.865 4.340 -0.001 0.000 0.287 269 Q C -3.161 172.958 176.000 0.199 0.000 1.078 269 Q CA -2.390 53.505 55.803 0.153 0.000 0.793 269 Q CB 1.428 30.226 28.738 0.100 0.000 1.459 269 Q HN 0.017 nan 8.270 nan 0.000 0.422 270 P HA 0.003 nan 4.420 nan 0.000 0.263 270 P C -0.578 176.906 177.300 0.306 0.000 1.175 270 P CA 0.343 63.596 63.100 0.255 0.000 0.761 270 P CB 0.457 32.232 31.700 0.125 0.000 0.794 271 R N 2.569 123.289 120.500 0.367 0.000 2.387 271 R HA 0.328 4.667 4.340 -0.001 0.000 0.314 271 R C -0.846 175.571 176.300 0.195 0.000 0.958 271 R CA -0.461 55.781 56.100 0.237 0.000 0.846 271 R CB 0.391 30.824 30.300 0.221 0.000 1.147 271 R HN 0.539 nan 8.270 nan 0.000 0.447 272 H N 5.385 124.463 119.070 0.014 0.000 2.476 272 H HA 0.304 4.859 4.556 -0.001 0.000 0.328 272 H C 0.197 175.421 175.328 -0.175 0.000 1.073 272 H CA -0.429 55.504 56.048 -0.191 0.000 1.229 272 H CB 1.130 30.858 29.762 -0.057 0.000 1.432 272 H HN 0.669 nan 8.280 nan 0.000 0.477 273 I N 2.606 122.855 120.570 -0.535 0.000 2.947 273 I HA -0.096 4.073 4.170 -0.001 0.000 0.263 273 I C 1.171 177.042 176.117 -0.409 0.000 1.130 273 I CA 0.265 61.308 61.300 -0.428 0.000 1.448 273 I CB 0.227 37.980 38.000 -0.412 0.000 1.222 273 I HN 0.465 nan 8.210 nan 0.000 0.453 274 S N 2.105 117.530 115.700 -0.458 0.000 4.183 274 S HA 0.122 4.591 4.470 -0.001 0.000 0.195 274 S C 1.205 175.697 174.600 -0.180 0.000 1.421 274 S CA -0.331 57.761 58.200 -0.179 0.000 0.920 274 S CB -0.385 62.816 63.200 0.002 0.000 1.525 274 S HN 0.303 nan 8.310 nan 0.000 0.447 275 V N -1.428 118.360 119.914 -0.211 0.000 2.719 275 V HA 0.422 4.541 4.120 -0.001 0.000 0.252 275 V C 0.968 177.134 176.094 0.121 0.000 1.065 275 V CA 0.885 63.156 62.300 -0.049 0.000 1.086 275 V CB -0.797 30.990 31.823 -0.061 0.000 0.700 275 V HN 0.843 nan 8.190 nan 0.000 0.467 276 A N 0.824 123.722 122.820 0.130 0.000 3.030 276 A HA 0.753 5.072 4.320 -0.001 0.000 0.335 276 A C -0.220 177.505 177.584 0.234 0.000 1.089 276 A CA -0.499 51.661 52.037 0.205 0.000 0.807 276 A CB 0.076 19.207 19.000 0.218 0.000 1.099 276 A HN 0.435 nan 8.150 nan 0.000 0.474 277 M N 1.265 120.935 119.600 0.117 0.000 2.235 277 M HA 0.171 4.651 4.480 -0.001 0.000 0.351 277 M C 1.045 177.079 176.300 -0.445 0.000 1.178 277 M CA -0.449 54.805 55.300 -0.077 0.000 1.143 277 M CB 0.993 33.486 32.600 -0.179 0.000 1.530 277 M HN 0.721 nan 8.290 nan 0.000 0.461 278 D N 1.578 121.592 120.400 -0.645 0.000 2.158 278 D HA -0.246 4.394 4.640 -0.001 0.000 0.197 278 D C 1.521 177.404 176.300 -0.694 0.000 0.995 278 D CA 1.616 54.909 54.000 -1.179 0.000 0.846 278 D CB -0.368 40.096 40.800 -0.560 0.000 0.941 278 D HN 0.644 nan 8.370 nan 0.000 0.456 279 K N -0.153 119.915 120.400 -0.554 0.000 2.211 279 K HA -0.111 4.208 4.320 -0.001 0.000 0.204 279 K C 0.760 177.036 176.600 -0.540 0.000 1.047 279 K CA 0.931 56.859 56.287 -0.598 0.000 0.935 279 K CB -0.291 31.690 32.500 -0.865 0.000 0.728 279 K HN 0.290 nan 8.250 nan 0.000 0.452 280 F N 0.262 120.054 119.950 -0.264 0.000 2.750 280 F HA 0.279 4.805 4.527 -0.001 0.000 0.297 280 F C 0.793 176.476 175.800 -0.194 0.000 1.138 280 F CA -0.289 57.586 58.000 -0.210 0.000 1.346 280 F CB 1.137 40.014 39.000 -0.204 0.000 0.965 280 F HN 0.178 nan 8.300 nan 0.000 0.514 281 G N 0.342 109.044 108.800 -0.163 0.000 2.314 281 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.292 281 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.292 281 G C 0.207 175.072 174.900 -0.059 0.000 1.059 281 G CA -0.195 44.816 45.100 -0.149 0.000 0.982 281 G HN 0.523 nan 8.290 nan 0.000 0.505 282 F N -1.753 118.222 119.950 0.043 0.000 2.943 282 F HA -0.170 4.357 4.527 -0.001 0.000 0.258 282 F C 1.034 176.866 175.800 0.053 0.000 0.995 282 F CA 1.433 59.456 58.000 0.038 0.000 0.896 282 F CB -1.604 37.405 39.000 0.014 0.000 0.821 282 F HN 0.731 nan 8.300 nan 0.000 0.828 283 S N -0.579 115.222 115.700 0.168 0.000 2.672 283 S HA 0.800 5.269 4.470 -0.001 0.000 0.271 283 S C -0.842 173.836 174.600 0.129 0.000 1.171 283 S CA -0.940 57.340 58.200 0.133 0.000 0.817 283 S CB 1.107 64.362 63.200 0.092 0.000 1.150 283 S HN 0.220 nan 8.310 nan 0.000 0.478 284 L N 2.857 124.120 121.223 0.067 0.000 2.334 284 L HA 0.453 4.792 4.340 -0.001 0.000 0.277 284 L C -1.181 175.574 176.870 -0.192 0.000 1.075 284 L CA -1.785 53.053 54.840 -0.003 0.000 0.804 284 L CB 1.450 43.532 42.059 0.039 0.000 1.174 284 L HN 0.623 nan 8.230 nan 0.000 0.438 285 P HA -0.086 nan 4.420 nan 0.000 0.220 285 P C -0.792 176.415 177.300 -0.154 0.000 1.152 285 P CA 1.258 64.030 63.100 -0.546 0.000 0.812 285 P CB 0.198 31.192 31.700 -1.176 0.000 0.792 286 Y N -5.987 114.167 120.300 -0.244 0.000 2.592 286 Y HA 0.448 4.997 4.550 -0.001 0.000 0.334 286 Y C 0.860 176.708 175.900 -0.088 0.000 1.136 286 Y CA -1.204 56.808 58.100 -0.148 0.000 1.042 286 Y CB 0.469 38.832 38.460 -0.162 0.000 1.325 286 Y HN -0.370 nan 8.280 nan 0.000 0.457 287 V N 1.355 121.298 119.914 0.049 0.000 2.594 287 V HA -0.225 3.894 4.120 -0.001 0.000 0.253 287 V C 1.145 177.163 176.094 -0.127 0.000 1.069 287 V CA 2.362 64.654 62.300 -0.014 0.000 1.082 287 V CB -0.346 31.487 31.823 0.017 0.000 0.680 287 V HN 0.952 nan 8.190 nan 0.000 0.469 288 Q N -1.119 118.553 119.800 -0.213 0.000 2.365 288 Q HA 0.092 4.431 4.340 -0.001 0.000 0.203 288 Q C 0.215 175.831 176.000 -0.640 0.000 0.929 288 Q CA -0.151 55.154 55.803 -0.831 0.000 0.948 288 Q CB -0.138 28.032 28.738 -0.947 0.000 1.043 288 Q HN 0.749 nan 8.270 nan 0.000 0.505 289 Y N 0.277 120.089 120.300 -0.813 0.000 2.677 289 Y HA 0.007 4.557 4.550 -0.001 0.000 0.335 289 Y C -0.243 175.279 175.900 -0.630 0.000 1.162 289 Y CA -0.425 57.118 58.100 -0.929 0.000 1.483 289 Y CB 0.019 37.825 38.460 -1.091 0.000 1.209 289 Y HN 0.117 nan 8.280 nan 0.000 0.528 290 F N 5.244 124.508 119.950 -1.144 0.000 2.814 290 F HA 0.485 5.011 4.527 -0.001 0.000 0.326 290 F C 0.701 175.972 175.800 -0.882 0.000 1.159 290 F CA -0.477 56.851 58.000 -1.119 0.000 1.234 290 F CB -0.054 38.660 39.000 -0.478 0.000 1.016 290 F HN 0.606 nan 8.300 nan 0.000 0.510 291 G N -0.486 107.548 108.800 -1.275 0.000 2.535 291 G HA2 0.470 4.429 3.960 -0.001 0.000 0.303 291 G HA3 0.470 4.429 3.960 -0.001 0.000 0.303 291 G C 0.740 175.502 174.900 -0.229 0.000 1.237 291 G CA 0.122 44.923 45.100 -0.498 0.000 0.986 291 G HN 0.787 nan 8.290 nan 0.000 0.494 292 G N -1.789 107.058 108.800 0.078 0.000 3.487 292 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.295 292 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.295 292 G C -0.030 174.917 174.900 0.078 0.000 1.454 292 G CA 0.645 45.838 45.100 0.155 0.000 1.039 292 G HN 1.697 nan 8.290 nan 0.000 0.624 293 V N 1.680 121.585 119.914 -0.014 0.000 2.577 293 V HA 0.766 4.885 4.120 -0.001 0.000 0.303 293 V C 0.185 176.158 176.094 -0.202 0.000 1.042 293 V CA 0.330 62.582 62.300 -0.080 0.000 0.872 293 V CB 1.466 33.207 31.823 -0.136 0.000 0.998 293 V HN 1.757 nan 8.190 nan 0.000 0.423 294 S N 2.870 118.485 115.700 -0.143 0.000 2.638 294 S HA 0.993 5.462 4.470 -0.001 0.000 0.274 294 S C -0.828 173.810 174.600 0.063 0.000 1.157 294 S CA -0.351 57.732 58.200 -0.195 0.000 0.826 294 S CB 2.389 65.175 63.200 -0.690 0.000 1.139 294 S HN 1.769 nan 8.310 nan 0.000 0.474 295 A N 0.550 123.470 122.820 0.167 0.000 2.459 295 A HA 0.785 5.104 4.320 -0.001 0.000 0.296 295 A C -1.847 175.974 177.584 0.395 0.000 1.039 295 A CA -0.531 51.650 52.037 0.240 0.000 0.698 295 A CB 1.086 20.168 19.000 0.136 0.000 1.261 295 A HN 0.743 nan 8.150 nan 0.000 0.405 296 L N 1.666 123.164 121.223 0.457 0.000 2.408 296 L HA 0.616 4.956 4.340 -0.001 0.000 0.268 296 L C 0.852 177.979 176.870 0.427 0.000 0.986 296 L CA -0.079 55.050 54.840 0.482 0.000 0.820 296 L CB 2.188 44.631 42.059 0.640 0.000 1.303 296 L HN 0.889 nan 8.230 nan 0.000 0.411 297 S N 1.518 117.431 115.700 0.355 0.000 2.608 297 S HA 0.221 4.690 4.470 -0.001 0.000 0.261 297 S C 1.150 176.022 174.600 0.453 0.000 1.314 297 S CA -0.179 58.223 58.200 0.337 0.000 0.992 297 S CB 0.758 64.101 63.200 0.239 0.000 0.935 297 S HN 0.698 nan 8.310 nan 0.000 0.564 298 K N 0.795 121.491 120.400 0.493 0.000 2.044 298 K HA -0.279 4.041 4.320 -0.001 0.000 0.210 298 K C 2.467 179.299 176.600 0.387 0.000 1.049 298 K CA 2.127 58.754 56.287 0.565 0.000 0.927 298 K CB -0.508 32.287 32.500 0.491 0.000 0.713 298 K HN 0.879 nan 8.250 nan 0.000 0.443 299 Q N 0.094 120.057 119.800 0.273 0.000 2.084 299 Q HA -0.212 4.127 4.340 -0.001 0.000 0.202 299 Q C 2.017 178.122 176.000 0.175 0.000 0.978 299 Q CA 1.582 57.503 55.803 0.195 0.000 0.844 299 Q CB -0.290 28.534 28.738 0.143 0.000 0.898 299 Q HN 0.387 nan 8.270 nan 0.000 0.426 300 Q N -0.120 119.802 119.800 0.202 0.000 2.084 300 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 300 Q C 1.790 177.882 176.000 0.153 0.000 0.978 300 Q CA 1.619 57.523 55.803 0.169 0.000 0.844 300 Q CB -0.222 28.640 28.738 0.208 0.000 0.898 300 Q HN 0.421 nan 8.270 nan 0.000 0.426 301 F N 0.751 120.716 119.950 0.024 0.000 2.146 301 F HA -0.145 4.382 4.527 -0.001 0.000 0.298 301 F C 1.672 177.321 175.800 -0.252 0.000 1.096 301 F CA 1.139 59.031 58.000 -0.179 0.000 1.275 301 F CB 0.065 38.839 39.000 -0.377 0.000 1.008 301 F HN -0.029 nan 8.300 nan 0.000 0.480 302 L N -1.139 120.102 121.223 0.029 0.000 2.093 302 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 302 L C 2.656 179.479 176.870 -0.078 0.000 1.085 302 L CA 1.306 56.125 54.840 -0.036 0.000 0.755 302 L CB -0.971 41.151 42.059 0.105 0.000 0.904 302 L HN 0.131 nan 8.230 nan 0.000 0.435 303 S N 0.697 116.377 115.700 -0.033 0.000 2.419 303 S HA -0.148 4.321 4.470 -0.001 0.000 0.235 303 S C 1.649 176.202 174.600 -0.078 0.000 1.019 303 S CA 1.305 59.486 58.200 -0.033 0.000 0.982 303 S CB -0.289 62.912 63.200 0.001 0.000 0.789 303 S HN 0.547 nan 8.310 nan 0.000 0.490 304 I N -1.909 118.569 120.570 -0.153 0.000 3.976 304 I HA 0.438 4.607 4.170 -0.001 0.000 0.337 304 I C 0.360 176.342 176.117 -0.224 0.000 1.359 304 I CA 0.065 61.265 61.300 -0.167 0.000 1.098 304 I CB -0.385 37.508 38.000 -0.179 0.000 1.027 304 I HN 0.191 nan 8.210 nan 0.000 0.394 305 N N 2.311 120.856 118.700 -0.259 0.000 2.758 305 N HA -0.143 4.597 4.740 -0.001 0.000 0.248 305 N C 0.583 175.829 175.510 -0.440 0.000 1.076 305 N CA 1.011 53.905 53.050 -0.260 0.000 0.696 305 N CB -1.236 37.166 38.487 -0.141 0.000 0.979 305 N HN 1.045 nan 8.380 nan 0.000 0.550 306 G N -1.414 106.859 108.800 -0.878 0.000 2.552 306 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.265 306 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.265 306 G C -0.196 174.273 174.900 -0.717 0.000 1.234 306 G CA 0.279 44.463 45.100 -1.526 0.000 0.944 306 G HN 0.425 nan 8.290 nan 0.000 0.568 307 F N 2.329 121.900 119.950 -0.632 0.000 2.557 307 F HA 0.664 5.190 4.527 -0.001 0.000 0.336 307 F C -1.520 174.116 175.800 -0.273 0.000 1.058 307 F CA -2.338 55.419 58.000 -0.406 0.000 0.988 307 F CB 1.192 39.980 39.000 -0.352 0.000 1.275 307 F HN 0.332 nan 8.300 nan 0.000 0.488 308 P HA 0.160 nan 4.420 nan 0.000 0.275 308 P C -0.372 176.907 177.300 -0.034 0.000 1.228 308 P CA -0.098 62.997 63.100 -0.009 0.000 0.786 308 P CB 1.163 32.901 31.700 0.063 0.000 0.927 309 N N 1.503 120.183 118.700 -0.034 0.000 2.254 309 N HA 0.013 4.752 4.740 -0.001 0.000 0.190 309 N C 0.468 175.855 175.510 -0.206 0.000 1.107 309 N CA 0.256 53.231 53.050 -0.125 0.000 0.869 309 N CB -0.059 38.398 38.487 -0.050 0.000 0.983 309 N HN 0.382 nan 8.380 nan 0.000 0.487 310 N N 0.254 118.926 118.700 -0.047 0.000 2.322 310 N HA 0.011 4.750 4.740 -0.001 0.000 0.194 310 N C -0.752 174.685 175.510 -0.121 0.000 1.126 310 N CA 0.113 53.144 53.050 -0.031 0.000 0.845 310 N CB 0.040 38.554 38.487 0.044 0.000 0.976 310 N HN 0.196 nan 8.380 nan 0.000 0.475 311 Y N -0.171 119.935 120.300 -0.323 0.000 2.404 311 Y HA 0.269 4.818 4.550 -0.001 0.000 0.344 311 Y C -0.368 175.321 175.900 -0.352 0.000 0.970 311 Y CA -0.968 56.999 58.100 -0.220 0.000 1.180 311 Y CB 0.219 38.558 38.460 -0.202 0.000 1.138 311 Y HN -0.064 nan 8.280 nan 0.000 0.510 312 W N 2.446 123.792 121.300 0.077 0.000 2.529 312 W HA 0.625 5.284 4.660 -0.001 0.000 0.321 312 W C 0.403 176.990 176.519 0.112 0.000 1.047 312 W CA -0.347 57.044 57.345 0.077 0.000 1.216 312 W CB 1.665 31.152 29.460 0.045 0.000 1.357 312 W HN 0.870 nan 8.180 nan 0.000 0.489 313 G N 1.657 110.687 108.800 0.384 0.000 2.728 313 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.294 313 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.294 313 G C -1.422 173.675 174.900 0.329 0.000 1.342 313 G CA -1.062 44.249 45.100 0.353 0.000 0.866 313 G HN 0.722 nan 8.290 nan 0.000 0.534 314 W N 1.092 122.490 121.300 0.163 0.000 2.202 314 W HA 0.550 5.209 4.660 -0.001 0.000 0.332 314 W C 0.816 177.389 176.519 0.089 0.000 1.263 314 W CA 1.817 59.241 57.345 0.131 0.000 1.223 314 W CB 0.823 30.348 29.460 0.110 0.000 1.128 314 W HN 2.421 nan 8.180 nan 0.000 0.573 315 G N 2.698 110.832 108.800 -1.109 0.000 2.721 315 G HA2 0.376 4.335 3.960 -0.001 0.000 0.686 315 G HA3 0.376 4.335 3.960 -0.001 0.000 0.686 315 G C 0.555 175.157 174.900 -0.496 0.000 1.236 315 G CA 0.101 44.510 45.100 -1.152 0.000 0.786 315 G HN 2.135 nan 8.290 nan 0.000 0.616 316 G N 0.699 109.217 108.800 -0.470 0.000 2.347 316 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.247 316 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.247 316 G C 1.469 176.084 174.900 -0.475 0.000 1.037 316 G CA 1.517 46.449 45.100 -0.281 0.000 0.622 316 G HN 2.269 nan 8.290 nan 0.000 0.521 317 E N 2.140 121.931 120.200 -0.682 0.000 2.118 317 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 317 E C 1.804 177.992 176.600 -0.687 0.000 0.992 317 E CA 2.284 58.060 56.400 -1.039 0.000 0.804 317 E CB -0.654 28.627 29.700 -0.698 0.000 0.741 317 E HN 0.585 nan 8.360 nan 0.000 0.458 318 D N 1.162 121.287 120.400 -0.458 0.000 2.149 318 D HA -0.165 4.474 4.640 -0.001 0.000 0.201 318 D C 1.381 177.539 176.300 -0.237 0.000 0.972 318 D CA 1.094 54.897 54.000 -0.329 0.000 0.835 318 D CB -0.615 40.049 40.800 -0.227 0.000 0.966 318 D HN 0.146 nan 8.370 nan 0.000 0.476 319 D N 0.616 120.894 120.400 -0.203 0.000 2.178 319 D HA -0.152 4.488 4.640 -0.001 0.000 0.202 319 D C 1.617 177.825 176.300 -0.153 0.000 0.974 319 D CA 0.877 54.810 54.000 -0.111 0.000 0.841 319 D CB -0.211 40.546 40.800 -0.072 0.000 0.953 319 D HN 0.356 nan 8.370 nan 0.000 0.478 320 D N 0.862 121.093 120.400 -0.282 0.000 2.117 320 D HA -0.108 4.531 4.640 -0.001 0.000 0.198 320 D C 2.286 178.416 176.300 -0.282 0.000 0.982 320 D CA 0.495 54.341 54.000 -0.257 0.000 0.828 320 D CB 0.106 40.635 40.800 -0.451 0.000 0.967 320 D HN 0.186 nan 8.370 nan 0.000 0.464 321 I N 0.077 120.413 120.570 -0.390 0.000 2.226 321 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 321 I C 2.454 178.306 176.117 -0.443 0.000 1.100 321 I CA 0.822 61.860 61.300 -0.437 0.000 1.374 321 I CB -0.478 37.135 38.000 -0.645 0.000 1.057 321 I HN 0.082 nan 8.210 nan 0.000 0.413 322 Y N 2.319 122.298 120.300 -0.535 0.000 2.128 322 Y HA -0.335 4.214 4.550 -0.001 0.000 0.284 322 Y C 2.496 178.089 175.900 -0.513 0.000 1.154 322 Y CA 1.885 59.631 58.100 -0.589 0.000 1.149 322 Y CB -0.319 37.894 38.460 -0.410 0.000 0.976 322 Y HN 0.194 nan 8.280 nan 0.000 0.505 323 N N 0.420 118.936 118.700 -0.306 0.000 2.069 323 N HA -0.193 4.546 4.740 -0.001 0.000 0.191 323 N C 1.882 176.886 175.510 -0.844 0.000 1.031 323 N CA 1.808 54.477 53.050 -0.636 0.000 0.852 323 N CB -0.426 37.795 38.487 -0.443 0.000 1.018 323 N HN 0.462 nan 8.380 nan 0.000 0.423 324 R N 0.680 120.914 120.500 -0.444 0.000 2.091 324 R HA -0.045 4.294 4.340 -0.001 0.000 0.238 324 R C 2.369 178.490 176.300 -0.297 0.000 1.136 324 R CA 0.879 56.828 56.100 -0.251 0.000 0.959 324 R CB -0.464 29.733 30.300 -0.173 0.000 0.856 324 R HN 0.248 nan 8.270 nan 0.000 0.437 325 L N 0.071 121.033 121.223 -0.435 0.000 2.017 325 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 325 L C 2.750 179.383 176.870 -0.395 0.000 1.073 325 L CA 1.358 55.949 54.840 -0.415 0.000 0.745 325 L CB -0.688 41.013 42.059 -0.598 0.000 0.894 325 L HN 0.232 nan 8.230 nan 0.000 0.432 326 A N 0.005 122.487 122.820 -0.564 0.000 1.898 326 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 326 A C 2.169 179.645 177.584 -0.179 0.000 1.181 326 A CA 1.302 53.085 52.037 -0.424 0.000 0.620 326 A CB -0.929 17.762 19.000 -0.515 0.000 0.819 326 A HN 0.345 nan 8.150 nan 0.000 0.442 327 F N -0.401 119.468 119.950 -0.135 0.000 2.202 327 F HA -0.154 4.373 4.527 -0.001 0.000 0.301 327 F C 2.202 177.953 175.800 -0.082 0.000 1.082 327 F CA 0.536 58.482 58.000 -0.090 0.000 1.313 327 F CB 0.019 38.972 39.000 -0.078 0.000 1.024 327 F HN 0.069 nan 8.300 nan 0.000 0.495 328 R N 0.732 121.272 120.500 0.068 0.000 2.363 328 R HA 0.120 4.459 4.340 -0.001 0.000 0.236 328 R C 1.339 177.634 176.300 -0.008 0.000 0.966 328 R CA 0.630 56.741 56.100 0.018 0.000 1.100 328 R CB -0.776 29.513 30.300 -0.019 0.000 1.125 328 R HN 0.391 nan 8.270 nan 0.000 0.514 329 G N 1.161 109.954 108.800 -0.013 0.000 2.155 329 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.257 329 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.257 329 G C 0.211 175.082 174.900 -0.048 0.000 0.983 329 G CA 0.552 45.639 45.100 -0.023 0.000 0.676 329 G HN 0.275 nan 8.290 nan 0.000 0.528 330 M N 0.661 120.208 119.600 -0.089 0.000 2.444 330 M HA 0.601 5.081 4.480 -0.001 0.000 0.319 330 M C 0.765 176.979 176.300 -0.143 0.000 1.183 330 M CA -0.186 55.061 55.300 -0.088 0.000 1.032 330 M CB 1.906 34.457 32.600 -0.082 0.000 1.569 330 M HN 0.462 nan 8.290 nan 0.000 0.468 331 S N 0.307 115.949 115.700 -0.097 0.000 2.689 331 S HA 0.767 5.237 4.470 -0.001 0.000 0.306 331 S C -0.757 173.796 174.600 -0.077 0.000 1.104 331 S CA -0.928 57.206 58.200 -0.109 0.000 0.973 331 S CB 1.582 64.757 63.200 -0.043 0.000 1.121 331 S HN 0.453 nan 8.310 nan 0.000 0.523 332 V N 2.040 121.926 119.914 -0.048 0.000 2.407 332 V HA 0.560 4.680 4.120 -0.001 0.000 0.278 332 V C 0.407 176.546 176.094 0.075 0.000 1.037 332 V CA -0.496 61.831 62.300 0.046 0.000 0.900 332 V CB 1.299 33.197 31.823 0.125 0.000 0.983 332 V HN 0.976 nan 8.190 nan 0.000 0.459 333 S N 6.261 122.004 115.700 0.071 0.000 2.525 333 S HA 0.685 5.154 4.470 -0.001 0.000 0.278 333 S C -0.318 174.246 174.600 -0.060 0.000 1.234 333 S CA -0.611 57.578 58.200 -0.018 0.000 1.058 333 S CB 0.377 63.529 63.200 -0.079 0.000 0.983 333 S HN 0.746 nan 8.310 nan 0.000 0.495 334 R N 2.923 123.370 120.500 -0.088 0.000 2.740 334 R HA 0.547 4.886 4.340 -0.001 0.000 0.273 334 R C -2.666 173.555 176.300 -0.132 0.000 0.998 334 R CA -1.817 54.227 56.100 -0.094 0.000 0.900 334 R CB 1.798 32.105 30.300 0.012 0.000 1.223 334 R HN 0.517 nan 8.270 nan 0.000 0.466 335 P HA 0.080 nan 4.420 nan 0.000 0.279 335 P C -0.980 176.295 177.300 -0.043 0.000 1.252 335 P CA -0.594 62.450 63.100 -0.094 0.000 0.811 335 P CB 0.650 32.304 31.700 -0.076 0.000 1.035 336 N N 0.001 118.687 118.700 -0.023 0.000 2.371 336 N HA 0.015 4.754 4.740 -0.001 0.000 0.243 336 N C 0.997 176.506 175.510 -0.002 0.000 1.287 336 N CA -0.390 52.655 53.050 -0.008 0.000 0.911 336 N CB 0.527 39.009 38.487 -0.008 0.000 1.142 336 N HN 0.375 nan 8.380 nan 0.000 0.451 337 A N 0.978 123.805 122.820 0.011 0.000 2.070 337 A HA -0.053 4.266 4.320 -0.001 0.000 0.220 337 A C 2.158 179.744 177.584 0.003 0.000 1.159 337 A CA 0.930 52.983 52.037 0.027 0.000 0.656 337 A CB -0.593 18.435 19.000 0.047 0.000 0.800 337 A HN 0.532 nan 8.150 nan 0.000 0.453 338 V N 0.781 120.681 119.914 -0.023 0.000 2.270 338 V HA -0.220 3.900 4.120 -0.001 0.000 0.245 338 V C 2.378 178.437 176.094 -0.058 0.000 1.043 338 V CA 1.917 64.183 62.300 -0.057 0.000 1.014 338 V CB -0.729 31.055 31.823 -0.065 0.000 0.645 338 V HN 0.797 nan 8.190 nan 0.000 0.447 339 I N -0.972 119.576 120.570 -0.038 0.000 3.578 339 I HA 0.223 4.393 4.170 -0.001 0.000 0.295 339 I C 1.797 177.921 176.117 0.013 0.000 1.280 339 I CA 1.170 62.460 61.300 -0.016 0.000 1.347 339 I CB -0.520 37.484 38.000 0.007 0.000 1.051 339 I HN 0.236 nan 8.210 nan 0.000 0.460 340 G N 1.598 110.404 108.800 0.010 0.000 3.233 340 G HA2 0.114 4.074 3.960 -0.001 0.000 0.227 340 G HA3 0.114 4.074 3.960 -0.001 0.000 0.227 340 G C 0.434 175.369 174.900 0.059 0.000 1.175 340 G CA -0.437 44.675 45.100 0.020 0.000 0.781 340 G HN 0.275 nan 8.290 nan 0.000 0.542 341 K N 1.200 121.635 120.400 0.059 0.000 2.448 341 K HA 0.332 4.651 4.320 -0.001 0.000 0.278 341 K C 0.074 176.758 176.600 0.140 0.000 1.009 341 K CA 0.464 56.828 56.287 0.129 0.000 0.995 341 K CB 0.689 33.161 32.500 -0.046 0.000 0.917 341 K HN 0.223 nan 8.250 nan 0.000 0.481 342 T N 1.577 116.263 114.554 0.220 0.000 2.894 342 T HA 0.363 4.712 4.350 -0.001 0.000 0.309 342 T C -0.924 173.870 174.700 0.156 0.000 1.208 342 T CA -1.083 61.105 62.100 0.147 0.000 1.016 342 T CB 1.287 70.226 68.868 0.118 0.000 1.192 342 T HN 0.493 nan 8.240 nan 0.000 0.491 343 R N 1.947 122.516 120.500 0.115 0.000 2.540 343 R HA 0.396 4.735 4.340 -0.001 0.000 0.287 343 R C -0.516 175.847 176.300 0.104 0.000 0.980 343 R CA -0.909 55.263 56.100 0.120 0.000 0.966 343 R CB 1.116 31.517 30.300 0.167 0.000 1.106 343 R HN 0.717 nan 8.270 nan 0.000 0.480 344 H N 3.839 122.862 119.070 -0.079 0.000 2.481 344 H HA 0.264 4.819 4.556 -0.001 0.000 0.333 344 H C -0.442 174.724 175.328 -0.270 0.000 1.066 344 H CA -0.676 55.277 56.048 -0.159 0.000 1.209 344 H CB 0.969 30.601 29.762 -0.217 0.000 1.445 344 H HN 0.503 nan 8.280 nan 0.000 0.488 345 I N 5.794 125.832 120.570 -0.887 0.000 2.494 345 I HA 0.031 4.200 4.170 -0.001 0.000 0.289 345 I C 1.181 176.870 176.117 -0.713 0.000 1.106 345 I CA 0.167 60.867 61.300 -1.000 0.000 1.369 345 I CB 0.063 37.300 38.000 -1.272 0.000 1.410 345 I HN 0.352 nan 8.210 nan 0.000 0.523 346 R N 6.180 126.458 120.500 -0.370 0.000 2.585 346 R HA 0.067 4.406 4.340 -0.001 0.000 0.275 346 R C -0.594 175.639 176.300 -0.111 0.000 1.018 346 R CA 0.332 56.309 56.100 -0.204 0.000 1.072 346 R CB 0.329 30.561 30.300 -0.113 0.000 0.953 346 R HN 0.756 nan 8.270 nan 0.000 0.419 347 H N -0.857 118.193 119.070 -0.034 0.000 2.990 347 H HA 0.418 4.973 4.556 -0.001 0.000 0.336 347 H C -1.167 174.162 175.328 0.002 0.000 1.306 347 H CA -0.858 55.197 56.048 0.011 0.000 1.118 347 H CB 0.820 30.641 29.762 0.097 0.000 1.856 347 H HN 0.574 nan 8.280 nan 0.000 0.538 348 S N 0.055 115.871 115.700 0.195 0.000 2.707 348 S HA 0.507 4.976 4.470 -0.001 0.000 0.276 348 S C -0.061 174.628 174.600 0.150 0.000 1.179 348 S CA -1.273 56.983 58.200 0.093 0.000 0.992 348 S CB 0.977 64.198 63.200 0.035 0.000 1.030 348 S HN 0.701 nan 8.310 nan 0.000 0.554 349 R N 1.101 121.625 120.500 0.040 0.000 2.491 349 R HA 0.251 4.590 4.340 -0.001 0.000 0.283 349 R C -0.491 175.799 176.300 -0.016 0.000 1.072 349 R CA -0.199 55.905 56.100 0.006 0.000 1.048 349 R CB 0.063 30.330 30.300 -0.055 0.000 0.983 349 R HN 0.653 nan 8.270 nan 0.000 0.450 350 D N 2.474 122.845 120.400 -0.048 0.000 2.313 350 D HA 0.100 4.739 4.640 -0.001 0.000 0.247 350 D C 0.103 176.378 176.300 -0.041 0.000 1.094 350 D CA -0.195 53.755 54.000 -0.085 0.000 0.925 350 D CB 1.160 41.853 40.800 -0.178 0.000 1.188 350 D HN 0.088 nan 8.370 nan 0.000 0.430 351 K N 1.357 121.738 120.400 -0.031 0.000 2.295 351 K HA 0.030 4.350 4.320 -0.001 0.000 0.270 351 K C 0.354 176.975 176.600 0.034 0.000 1.011 351 K CA -0.240 56.050 56.287 0.004 0.000 0.953 351 K CB 0.675 33.178 32.500 0.004 0.000 0.956 351 K HN 0.338 nan 8.250 nan 0.000 0.477 352 K N 0.763 121.204 120.400 0.068 0.000 3.291 352 K HA -0.197 4.123 4.320 -0.001 0.000 0.290 352 K C -0.267 176.446 176.600 0.189 0.000 1.235 352 K CA 0.716 57.075 56.287 0.121 0.000 0.848 352 K CB -1.870 30.706 32.500 0.127 0.000 1.295 352 K HN 0.754 nan 8.250 nan 0.000 0.497 353 N N 0.751 119.548 118.700 0.162 0.000 2.595 353 N HA 0.083 4.822 4.740 -0.001 0.000 0.291 353 N C -0.915 174.728 175.510 0.222 0.000 1.706 353 N CA -0.179 53.014 53.050 0.238 0.000 0.867 353 N CB 0.659 39.252 38.487 0.176 0.000 1.414 353 N HN 0.080 nan 8.380 nan 0.000 0.492 354 E N 0.438 120.747 120.200 0.182 0.000 2.392 354 E HA 0.276 4.625 4.350 -0.001 0.000 0.259 354 E C -2.287 174.463 176.600 0.250 0.000 1.108 354 E CA -1.488 55.002 56.400 0.151 0.000 0.916 354 E CB 0.165 29.931 29.700 0.111 0.000 0.989 354 E HN 0.237 nan 8.360 nan 0.000 0.432 355 P HA -0.069 nan 4.420 nan 0.000 0.262 355 P C -0.682 176.782 177.300 0.272 0.000 1.182 355 P CA 0.156 63.492 63.100 0.395 0.000 0.761 355 P CB 0.322 32.214 31.700 0.320 0.000 0.795 356 N N 5.728 124.574 118.700 0.244 0.000 2.401 356 N HA 0.068 4.807 4.740 -0.001 0.000 0.255 356 N C -1.455 174.114 175.510 0.097 0.000 1.110 356 N CA -2.254 50.887 53.050 0.152 0.000 0.949 356 N CB 0.293 38.854 38.487 0.123 0.000 1.110 356 N HN 0.231 nan 8.380 nan 0.000 0.490 357 P HA -0.091 nan 4.420 nan 0.000 0.230 357 P C 0.158 177.533 177.300 0.124 0.000 1.158 357 P CA 1.110 64.296 63.100 0.145 0.000 0.769 357 P CB 0.430 32.207 31.700 0.128 0.000 0.807 358 Q N -0.205 119.624 119.800 0.050 0.000 2.392 358 Q HA 0.046 4.385 4.340 -0.001 0.000 0.203 358 Q C 2.331 178.299 176.000 -0.053 0.000 0.917 358 Q CA -0.038 55.773 55.803 0.014 0.000 0.939 358 Q CB -0.227 28.492 28.738 -0.032 0.000 1.063 358 Q HN 0.378 nan 8.270 nan 0.000 0.516 359 R N 0.474 120.899 120.500 -0.125 0.000 2.103 359 R HA -0.164 4.176 4.340 -0.001 0.000 0.242 359 R C 1.414 177.617 176.300 -0.162 0.000 1.142 359 R CA 1.733 57.711 56.100 -0.203 0.000 0.960 359 R CB -0.817 29.290 30.300 -0.322 0.000 0.858 359 R HN 0.149 nan 8.270 nan 0.000 0.439 360 F N 1.576 121.556 119.950 0.051 0.000 2.171 360 F HA -0.137 4.390 4.527 -0.001 0.000 0.300 360 F C 2.283 178.107 175.800 0.040 0.000 1.090 360 F CA 1.532 59.553 58.000 0.035 0.000 1.293 360 F CB -0.372 38.643 39.000 0.024 0.000 1.013 360 F HN 0.181 nan 8.300 nan 0.000 0.486 361 D N 0.041 120.573 120.400 0.219 0.000 2.137 361 D HA -0.087 4.552 4.640 -0.001 0.000 0.202 361 D C 2.215 178.638 176.300 0.205 0.000 0.970 361 D CA 1.057 55.175 54.000 0.196 0.000 0.837 361 D CB -0.008 40.889 40.800 0.162 0.000 0.981 361 D HN 0.042 nan 8.370 nan 0.000 0.475 362 R N -0.056 120.495 120.500 0.086 0.000 2.081 362 R HA -0.021 4.318 4.340 -0.001 0.000 0.235 362 R C 2.487 178.890 176.300 0.172 0.000 1.131 362 R CA 1.038 57.170 56.100 0.052 0.000 0.960 362 R CB -0.301 29.814 30.300 -0.308 0.000 0.856 362 R HN 0.320 nan 8.270 nan 0.000 0.436 363 I N 0.550 121.222 120.570 0.169 0.000 2.454 363 I HA -0.246 3.923 4.170 -0.001 0.000 0.254 363 I C 2.339 178.502 176.117 0.076 0.000 1.156 363 I CA 1.059 62.443 61.300 0.141 0.000 1.433 363 I CB -0.300 37.752 38.000 0.086 0.000 1.082 363 I HN 0.213 nan 8.210 nan 0.000 0.432 364 A N -0.387 122.439 122.820 0.009 0.000 2.119 364 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 364 A C 1.357 178.704 177.584 -0.395 0.000 1.153 364 A CA 1.144 53.067 52.037 -0.189 0.000 0.692 364 A CB -0.699 18.130 19.000 -0.285 0.000 0.799 364 A HN 0.527 nan 8.150 nan 0.000 0.458 365 H N -1.756 117.367 119.070 0.088 0.000 2.512 365 H HA 0.189 4.744 4.556 -0.001 0.000 0.276 365 H C 1.417 176.802 175.328 0.094 0.000 1.126 365 H CA 0.454 56.543 56.048 0.067 0.000 1.060 365 H CB 0.234 30.017 29.762 0.034 0.000 1.646 365 H HN 0.271 nan 8.280 nan 0.000 0.571 366 T N 0.171 114.856 114.554 0.217 0.000 2.737 366 T HA -0.219 4.131 4.350 -0.001 0.000 0.269 366 T C 2.005 176.849 174.700 0.240 0.000 1.040 366 T CA 1.365 63.611 62.100 0.244 0.000 1.142 366 T CB 0.102 69.126 68.868 0.262 0.000 0.861 366 T HN 0.407 nan 8.240 nan 0.000 0.456 367 K N 0.673 121.181 120.400 0.181 0.000 2.147 367 K HA -0.142 4.178 4.320 -0.001 0.000 0.205 367 K C 2.013 178.565 176.600 -0.080 0.000 1.049 367 K CA 1.397 57.584 56.287 -0.165 0.000 0.936 367 K CB 0.011 32.102 32.500 -0.683 0.000 0.722 367 K HN 0.421 nan 8.250 nan 0.000 0.446 368 E N -1.030 119.171 120.200 0.002 0.000 2.230 368 E HA -0.069 4.280 4.350 -0.001 0.000 0.192 368 E C 1.651 178.266 176.600 0.026 0.000 0.987 368 E CA 1.429 57.835 56.400 0.011 0.000 0.841 368 E CB 0.372 30.099 29.700 0.045 0.000 0.783 368 E HN 0.436 nan 8.360 nan 0.000 0.481 369 T N -1.296 113.293 114.554 0.058 0.000 3.023 369 T HA 0.023 4.372 4.350 -0.001 0.000 0.249 369 T C 2.046 176.774 174.700 0.046 0.000 1.050 369 T CA 0.279 62.410 62.100 0.052 0.000 1.088 369 T CB -0.178 68.733 68.868 0.072 0.000 0.946 369 T HN 0.157 nan 8.240 nan 0.000 0.480 370 M N 1.452 121.087 119.600 0.058 0.000 2.108 370 M HA -0.001 4.478 4.480 -0.001 0.000 0.257 370 M C 1.901 178.200 176.300 -0.001 0.000 1.071 370 M CA 1.865 57.186 55.300 0.034 0.000 1.093 370 M CB -1.155 31.480 32.600 0.058 0.000 1.345 370 M HN 0.147 nan 8.290 nan 0.000 0.403 371 L N 0.303 121.526 121.223 -0.001 0.000 2.465 371 L HA -0.017 4.323 4.340 -0.001 0.000 0.224 371 L C 1.899 178.762 176.870 -0.011 0.000 1.145 371 L CA 0.512 55.343 54.840 -0.015 0.000 0.834 371 L CB -0.503 41.547 42.059 -0.015 0.000 0.944 371 L HN 0.448 nan 8.230 nan 0.000 0.451 372 S N -1.990 113.709 115.700 -0.001 0.000 2.497 372 S HA 0.017 4.487 4.470 -0.001 0.000 0.221 372 S C 0.402 175.007 174.600 0.009 0.000 1.037 372 S CA -0.168 58.034 58.200 0.004 0.000 0.920 372 S CB 0.220 63.425 63.200 0.008 0.000 0.800 372 S HN 0.280 nan 8.310 nan 0.000 0.505 373 D N 0.658 121.065 120.400 0.011 0.000 2.461 373 D HA 0.600 5.239 4.640 -0.001 0.000 0.240 373 D C 0.192 176.486 176.300 -0.010 0.000 1.094 373 D CA -0.007 54.002 54.000 0.015 0.000 0.868 373 D CB 0.527 41.350 40.800 0.038 0.000 1.062 373 D HN 0.251 nan 8.370 nan 0.000 0.530 374 G N 2.002 110.787 108.800 -0.024 0.000 2.552 374 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.137 374 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.137 374 G C 0.120 174.986 174.900 -0.058 0.000 1.135 374 G CA -0.369 44.688 45.100 -0.072 0.000 1.047 374 G HN 0.326 nan 8.290 nan 0.000 0.501 375 L N 2.086 123.245 121.223 -0.107 0.000 2.042 375 L HA -0.015 4.324 4.340 -0.001 0.000 0.210 375 L C 2.763 179.645 176.870 0.020 0.000 1.076 375 L CA 2.757 57.575 54.840 -0.037 0.000 0.749 375 L CB -0.967 41.046 42.059 -0.077 0.000 0.893 375 L HN 0.709 nan 8.230 nan 0.000 0.432 376 N N -1.383 117.317 118.700 -0.000 0.000 2.443 376 N HA -0.121 4.618 4.740 -0.001 0.000 0.184 376 N C 1.051 176.578 175.510 0.030 0.000 1.037 376 N CA 1.252 54.313 53.050 0.018 0.000 0.896 376 N CB -0.601 37.889 38.487 0.004 0.000 0.959 376 N HN 0.459 nan 8.380 nan 0.000 0.442 377 S N -1.171 114.548 115.700 0.032 0.000 2.754 377 S HA 0.286 4.756 4.470 -0.001 0.000 0.247 377 S C -0.060 174.583 174.600 0.070 0.000 1.031 377 S CA -0.904 57.323 58.200 0.046 0.000 1.014 377 S CB -0.331 62.892 63.200 0.038 0.000 0.918 377 S HN 0.161 nan 8.310 nan 0.000 0.519 378 L N 3.878 125.156 121.223 0.091 0.000 2.313 378 L HA 0.604 4.943 4.340 -0.001 0.000 0.282 378 L C -0.205 176.782 176.870 0.195 0.000 1.092 378 L CA 0.788 55.718 54.840 0.150 0.000 0.831 378 L CB 0.620 42.786 42.059 0.178 0.000 1.159 378 L HN 0.445 nan 8.230 nan 0.000 0.442 379 T N 2.640 117.326 114.554 0.219 0.000 2.886 379 T HA 0.780 5.129 4.350 -0.001 0.000 0.292 379 T C -0.799 174.069 174.700 0.280 0.000 1.012 379 T CA -0.537 61.657 62.100 0.156 0.000 0.982 379 T CB 1.457 70.379 68.868 0.091 0.000 1.018 379 T HN 0.699 nan 8.240 nan 0.000 0.451 380 Y N -0.398 119.938 120.300 0.060 0.000 2.814 380 Y HA 0.728 5.277 4.550 -0.001 0.000 0.348 380 Y C -1.977 173.959 175.900 0.060 0.000 1.245 380 Y CA -1.704 56.435 58.100 0.065 0.000 1.086 380 Y CB 1.329 39.827 38.460 0.064 0.000 1.373 380 Y HN 0.666 nan 8.280 nan 0.000 0.451 381 M N 2.847 122.575 119.600 0.213 0.000 2.142 381 M HA 0.412 4.891 4.480 -0.001 0.000 0.299 381 M C -1.543 174.888 176.300 0.219 0.000 0.960 381 M CA -0.793 54.572 55.300 0.109 0.000 0.920 381 M CB 1.993 34.644 32.600 0.084 0.000 1.541 381 M HN 0.665 nan 8.290 nan 0.000 0.429 382 V N 5.862 125.888 119.914 0.188 0.000 2.470 382 V HA 0.105 4.224 4.120 -0.001 0.000 0.276 382 V C 1.228 177.399 176.094 0.130 0.000 1.040 382 V CA 0.260 62.681 62.300 0.202 0.000 1.008 382 V CB 0.783 32.716 31.823 0.183 0.000 0.990 382 V HN 0.821 nan 8.190 nan 0.000 0.477 383 L N 3.392 124.692 121.223 0.129 0.000 2.408 383 L HA 0.422 4.761 4.340 -0.001 0.000 0.215 383 L C 0.870 177.793 176.870 0.088 0.000 1.081 383 L CA 0.591 55.491 54.840 0.100 0.000 0.840 383 L CB 0.332 42.452 42.059 0.103 0.000 1.002 383 L HN 0.662 nan 8.230 nan 0.000 0.468 384 E N -0.320 119.939 120.200 0.099 0.000 2.400 384 E HA 0.380 4.729 4.350 -0.001 0.000 0.285 384 E C -1.862 174.792 176.600 0.091 0.000 1.005 384 E CA -0.303 56.147 56.400 0.084 0.000 0.816 384 E CB 3.031 32.782 29.700 0.085 0.000 1.220 384 E HN -0.275 nan 8.360 nan 0.000 0.426 385 V N 3.083 123.036 119.914 0.065 0.000 2.531 385 V HA 0.423 4.542 4.120 -0.001 0.000 0.301 385 V C -0.979 175.117 176.094 0.003 0.000 1.034 385 V CA -0.673 61.664 62.300 0.062 0.000 0.865 385 V CB 1.827 33.691 31.823 0.068 0.000 0.995 385 V HN 0.616 nan 8.190 nan 0.000 0.424 386 Q N 3.840 123.626 119.800 -0.024 0.000 2.290 386 Q HA 0.525 4.864 4.340 -0.001 0.000 0.269 386 Q C -0.810 175.020 176.000 -0.283 0.000 1.016 386 Q CA -0.541 55.150 55.803 -0.187 0.000 0.754 386 Q CB 2.856 31.458 28.738 -0.226 0.000 1.247 386 Q HN 0.561 nan 8.270 nan 0.000 0.451 387 R N 2.441 122.750 120.500 -0.319 0.000 2.207 387 R HA 0.335 4.675 4.340 -0.001 0.000 0.334 387 R C -0.943 175.087 176.300 -0.450 0.000 1.013 387 R CA -0.215 55.711 56.100 -0.289 0.000 0.858 387 R CB 0.630 30.830 30.300 -0.166 0.000 1.094 387 R HN 0.546 nan 8.270 nan 0.000 0.457 388 Y N 3.422 123.502 120.300 -0.366 0.000 2.458 388 Y HA 0.234 4.784 4.550 -0.001 0.000 0.322 388 Y C -1.050 174.697 175.900 -0.255 0.000 1.259 388 Y CA -2.207 55.674 58.100 -0.366 0.000 1.302 388 Y CB 0.543 38.611 38.460 -0.653 0.000 1.314 388 Y HN 0.444 nan 8.280 nan 0.000 0.509 389 P HA -0.095 nan 4.420 nan 0.000 0.221 389 P C 0.748 178.042 177.300 -0.010 0.000 1.150 389 P CA 1.630 64.718 63.100 -0.020 0.000 0.800 389 P CB 0.467 32.163 31.700 -0.007 0.000 0.787 390 L N -2.382 118.885 121.223 0.074 0.000 2.616 390 L HA 0.203 4.542 4.340 -0.001 0.000 0.229 390 L C 0.487 177.666 176.870 0.515 0.000 1.110 390 L CA -0.198 54.779 54.840 0.230 0.000 0.884 390 L CB -0.154 42.112 42.059 0.345 0.000 1.115 390 L HN 0.054 nan 8.230 nan 0.000 0.481 391 Y N -4.367 116.024 120.300 0.153 0.000 2.765 391 Y HA 0.394 4.943 4.550 -0.001 0.000 0.350 391 Y C -1.032 174.892 175.900 0.041 0.000 1.196 391 Y CA -1.354 56.789 58.100 0.071 0.000 1.119 391 Y CB 0.477 38.964 38.460 0.044 0.000 1.368 391 Y HN -0.324 nan 8.280 nan 0.000 0.463 392 T N 2.923 117.467 114.554 -0.016 0.000 2.767 392 T HA 0.370 4.719 4.350 -0.001 0.000 0.284 392 T C -0.957 173.841 174.700 0.164 0.000 0.973 392 T CA -0.797 61.274 62.100 -0.047 0.000 0.996 392 T CB 0.969 69.732 68.868 -0.175 0.000 0.927 392 T HN 0.610 nan 8.240 nan 0.000 0.456 393 K N 4.187 124.700 120.400 0.188 0.000 2.265 393 K HA 0.527 4.846 4.320 -0.001 0.000 0.267 393 K C -1.035 175.678 176.600 0.188 0.000 0.994 393 K CA -0.606 55.831 56.287 0.249 0.000 0.860 393 K CB 0.619 33.328 32.500 0.349 0.000 1.099 393 K HN 0.571 nan 8.250 nan 0.000 0.448 394 I N 3.819 124.502 120.570 0.188 0.000 2.382 394 I HA 0.149 4.318 4.170 -0.001 0.000 0.286 394 I C -0.256 175.960 176.117 0.164 0.000 1.002 394 I CA -0.671 60.733 61.300 0.173 0.000 1.135 394 I CB 2.043 40.154 38.000 0.186 0.000 1.288 394 I HN 0.526 nan 8.210 nan 0.000 0.448 395 T N 6.406 121.056 114.554 0.160 0.000 2.806 395 T HA 0.543 4.892 4.350 -0.001 0.000 0.290 395 T C -0.157 174.637 174.700 0.156 0.000 0.966 395 T CA -0.428 61.770 62.100 0.163 0.000 1.060 395 T CB 1.320 70.282 68.868 0.156 0.000 0.927 395 T HN 0.448 nan 8.240 nan 0.000 0.485 396 V N 0.263 120.268 119.914 0.153 0.000 3.049 396 V HA 0.680 4.799 4.120 -0.001 0.000 0.309 396 V C -1.267 174.919 176.094 0.154 0.000 1.148 396 V CA -1.239 61.159 62.300 0.163 0.000 0.990 396 V CB 2.388 34.300 31.823 0.148 0.000 1.039 396 V HN 0.673 nan 8.190 nan 0.000 0.430 397 D N 2.892 123.397 120.400 0.175 0.000 2.412 397 D HA 0.416 5.056 4.640 -0.001 0.000 0.224 397 D C 0.545 176.963 176.300 0.196 0.000 1.093 397 D CA -0.502 53.594 54.000 0.160 0.000 0.850 397 D CB 1.270 42.151 40.800 0.136 0.000 1.046 397 D HN 0.806 nan 8.370 nan 0.000 0.507 398 I N 1.266 121.948 120.570 0.186 0.000 3.856 398 I HA 0.513 4.683 4.170 -0.001 0.000 0.333 398 I C 0.950 177.249 176.117 0.302 0.000 1.525 398 I CA -0.478 60.948 61.300 0.210 0.000 1.173 398 I CB -0.063 37.997 38.000 0.100 0.000 1.175 398 I HN 0.418 nan 8.210 nan 0.000 0.424 399 G N 2.125 111.070 108.800 0.242 0.000 2.645 399 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.246 399 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.246 399 G C -0.105 174.889 174.900 0.156 0.000 1.322 399 G CA 0.039 45.261 45.100 0.204 0.000 0.898 399 G HN 0.809 nan 8.290 nan 0.000 0.573 400 T N -1.090 113.417 114.554 -0.078 0.000 2.916 400 T HA 0.809 5.158 4.350 -0.001 0.000 0.292 400 T C -2.346 171.757 174.700 -0.996 0.000 1.064 400 T CA -0.647 61.140 62.100 -0.522 0.000 1.011 400 T CB 2.544 71.235 68.868 -0.295 0.000 1.152 400 T HN 0.790 nan 8.240 nan 0.000 0.510 401 P HA 0.305 nan 4.420 nan 0.000 0.271 401 P C -0.224 176.730 177.300 -0.576 0.000 1.238 401 P CA 0.155 62.276 63.100 -1.631 0.000 0.794 401 P CB 0.017 30.903 31.700 -1.356 0.000 0.959 402 S N 0.000 115.515 115.700 -0.309 0.000 2.498 402 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 402 S CA 0.000 58.136 58.200 -0.107 0.000 1.107 402 S CB 0.000 63.128 63.200 -0.120 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517