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 2fyc_1_D 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 0.000 176.863 176.870 -0.011 0.000 1.165 131 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 131 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 132 T N 0.809 115.358 114.554 -0.008 0.000 2.884 132 T HA 0.680 5.029 4.350 -0.001 0.000 0.277 132 T C 0.174 174.869 174.700 -0.010 0.000 0.976 132 T CA -0.082 62.013 62.100 -0.008 0.000 0.956 132 T CB 1.621 70.488 68.868 -0.003 0.000 1.113 132 T HN 0.640 nan 8.240 nan 0.000 0.554 133 A N 0.265 123.078 122.820 -0.011 0.000 2.388 133 A HA 0.426 4.745 4.320 -0.001 0.000 0.257 133 A C 0.629 178.210 177.584 -0.005 0.000 1.095 133 A CA -0.577 51.450 52.037 -0.018 0.000 0.791 133 A CB -0.374 18.612 19.000 -0.024 0.000 1.029 133 A HN 0.958 nan 8.150 nan 0.000 0.489 134 c N 3.286 121.884 118.600 -0.003 0.000 2.727 134 c HA 0.348 4.917 4.570 -0.001 0.000 0.401 134 c C -1.325 172.779 174.090 0.023 0.000 1.294 134 c CA -0.468 55.872 56.329 0.020 0.000 2.134 134 c CB -0.540 41.993 42.510 0.039 0.000 2.724 134 c HN 0.771 nan 8.230 nan 0.000 0.677 135 P HA 0.076 nan 4.420 nan 0.000 0.270 135 P C 0.337 177.670 177.300 0.057 0.000 1.223 135 P CA 0.248 63.372 63.100 0.040 0.000 0.785 135 P CB 0.577 32.301 31.700 0.041 0.000 0.923 136 E N 0.722 120.958 120.200 0.059 0.000 2.097 136 E HA -0.202 4.148 4.350 -0.001 0.000 0.196 136 E C 0.519 177.181 176.600 0.103 0.000 1.000 136 E CA 1.496 57.946 56.400 0.082 0.000 0.804 136 E CB 0.041 29.787 29.700 0.076 0.000 0.740 136 E HN 0.599 nan 8.360 nan 0.000 0.454 137 E N -0.374 119.879 120.200 0.088 0.000 2.210 137 E HA 0.268 4.617 4.350 -0.001 0.000 0.266 137 E C -1.239 175.399 176.600 0.063 0.000 0.883 137 E CA -0.508 55.946 56.400 0.090 0.000 0.761 137 E CB 1.449 31.213 29.700 0.106 0.000 1.156 137 E HN 0.059 nan 8.360 nan 0.000 0.412 138 S N 4.012 119.738 115.700 0.043 0.000 2.562 138 S HA 0.164 4.633 4.470 -0.001 0.000 0.281 138 S C -1.514 173.090 174.600 0.006 0.000 1.333 138 S CA -1.014 57.199 58.200 0.022 0.000 1.052 138 S CB 0.805 64.006 63.200 0.001 0.000 0.884 138 S HN 0.536 nan 8.310 nan 0.000 0.506 139 P HA 0.177 nan 4.420 nan 0.000 0.261 139 P C 0.655 177.953 177.300 -0.002 0.000 1.268 139 P CA 0.184 63.293 63.100 0.014 0.000 0.833 139 P CB 0.087 31.800 31.700 0.021 0.000 1.231 140 L N -1.319 119.892 121.223 -0.019 0.000 2.554 140 L HA 0.130 4.470 4.340 -0.001 0.000 0.225 140 L C 0.722 177.553 176.870 -0.064 0.000 1.104 140 L CA -0.356 54.465 54.840 -0.031 0.000 0.866 140 L CB -0.409 41.635 42.059 -0.025 0.000 1.047 140 L HN -0.088 nan 8.230 nan 0.000 0.468 141 L N 0.691 121.849 121.223 -0.108 0.000 2.543 141 L HA -0.081 4.258 4.340 -0.001 0.000 0.285 141 L C 1.233 178.039 176.870 -0.107 0.000 1.236 141 L CA 0.751 55.474 54.840 -0.194 0.000 0.871 141 L CB 0.819 42.599 42.059 -0.464 0.000 1.121 141 L HN -0.022 nan 8.230 nan 0.000 0.501 142 V N 0.147 120.006 119.914 -0.092 0.000 3.621 142 V HA 0.676 4.795 4.120 -0.001 0.000 0.263 142 V C 1.046 177.155 176.094 0.024 0.000 1.272 142 V CA 0.670 62.954 62.300 -0.026 0.000 1.080 142 V CB -0.186 31.615 31.823 -0.037 0.000 0.816 142 V HN 1.130 nan 8.190 nan 0.000 0.451 143 G N 1.414 110.238 108.800 0.040 0.000 2.503 143 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.235 143 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.235 143 G C -2.612 172.316 174.900 0.047 0.000 1.179 143 G CA -0.170 45.020 45.100 0.149 0.000 0.944 143 G HN 0.641 nan 8.290 nan 0.000 0.580 144 P HA 0.398 nan 4.420 nan 0.000 0.268 144 P C -0.360 176.913 177.300 -0.045 0.000 1.204 144 P CA 0.612 63.694 63.100 -0.030 0.000 0.768 144 P CB 0.568 32.240 31.700 -0.047 0.000 0.842 145 M N 2.097 121.655 119.600 -0.069 0.000 2.619 145 M HA 0.376 4.855 4.480 -0.001 0.000 0.297 145 M C -0.421 175.821 176.300 -0.097 0.000 1.229 145 M CA -1.257 54.000 55.300 -0.073 0.000 0.860 145 M CB 2.197 34.746 32.600 -0.085 0.000 1.741 145 M HN 0.103 nan 8.290 nan 0.000 0.462 146 L N 3.346 124.525 121.223 -0.073 0.000 2.278 146 L HA 0.461 4.800 4.340 -0.001 0.000 0.287 146 L C -1.292 175.486 176.870 -0.154 0.000 1.072 146 L CA 0.003 54.789 54.840 -0.089 0.000 0.819 146 L CB 0.261 42.298 42.059 -0.036 0.000 1.176 146 L HN 0.443 nan 8.230 nan 0.000 0.435 147 I N 5.380 125.764 120.570 -0.310 0.000 2.354 147 I HA 0.473 4.642 4.170 -0.001 0.000 0.286 147 I C -0.178 175.529 176.117 -0.682 0.000 1.007 147 I CA -0.380 60.523 61.300 -0.662 0.000 1.167 147 I CB 0.919 38.465 38.000 -0.757 0.000 1.320 147 I HN 0.565 nan 8.210 nan 0.000 0.458 148 E N 5.661 125.543 120.200 -0.530 0.000 2.312 148 E HA 0.468 4.817 4.350 -0.001 0.000 0.267 148 E C -1.024 175.208 176.600 -0.613 0.000 0.894 148 E CA -0.546 55.531 56.400 -0.539 0.000 0.773 148 E CB 2.525 32.133 29.700 -0.153 0.000 1.241 148 E HN 0.303 nan 8.360 nan 0.000 0.432 149 F N 2.078 121.955 119.950 -0.121 0.000 2.664 149 F HA 0.280 4.806 4.527 -0.002 0.000 0.322 149 F C 1.137 176.897 175.800 -0.068 0.000 1.324 149 F CA -0.497 57.281 58.000 -0.371 0.000 1.154 149 F CB 0.236 38.845 39.000 -0.653 0.000 1.236 149 F HN 0.165 nan 8.300 nan 0.000 0.532 150 N N 1.759 120.560 118.700 0.168 0.000 2.429 150 N HA 0.125 4.864 4.740 -0.001 0.000 0.220 150 N C 0.882 176.512 175.510 0.201 0.000 1.024 150 N CA -0.006 53.135 53.050 0.152 0.000 1.105 150 N CB -0.254 38.280 38.487 0.078 0.000 1.376 150 N HN 0.324 nan 8.380 nan 0.000 0.565 151 I N 2.047 122.695 120.570 0.130 0.000 3.045 151 I HA 0.059 4.228 4.170 -0.001 0.000 0.306 151 I C -2.418 173.727 176.117 0.046 0.000 1.232 151 I CA -1.055 60.275 61.300 0.050 0.000 1.415 151 I CB -0.624 37.347 38.000 -0.048 0.000 1.364 151 I HN -0.054 nan 8.210 nan 0.000 0.538 152 P HA 0.131 nan 4.420 nan 0.000 0.271 152 P C -0.151 176.990 177.300 -0.264 0.000 1.216 152 P CA -0.368 62.655 63.100 -0.128 0.000 0.776 152 P CB 1.295 32.955 31.700 -0.066 0.000 0.881 153 V N 1.105 120.754 119.914 -0.441 0.000 2.863 153 V HA 0.496 4.616 4.120 -0.001 0.000 0.307 153 V C -0.516 175.446 176.094 -0.220 0.000 1.061 153 V CA -0.337 61.730 62.300 -0.389 0.000 1.024 153 V CB 1.542 33.087 31.823 -0.464 0.000 1.049 153 V HN 0.393 nan 8.190 nan 0.000 0.471 154 D N 3.411 123.719 120.400 -0.153 0.000 2.454 154 D HA 0.341 4.980 4.640 -0.001 0.000 0.247 154 D C 0.913 177.188 176.300 -0.041 0.000 1.129 154 D CA -0.345 53.605 54.000 -0.083 0.000 0.877 154 D CB 1.183 41.944 40.800 -0.065 0.000 1.082 154 D HN 0.564 nan 8.370 nan 0.000 0.537 155 L N 2.648 123.855 121.223 -0.027 0.000 2.189 155 L HA -0.183 4.157 4.340 -0.001 0.000 0.214 155 L C 2.097 178.971 176.870 0.007 0.000 1.097 155 L CA 0.817 55.663 54.840 0.010 0.000 0.764 155 L CB -0.280 41.783 42.059 0.006 0.000 0.900 155 L HN 0.323 nan 8.230 nan 0.000 0.436 156 K N -0.091 120.304 120.400 -0.009 0.000 2.057 156 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 156 K C 2.072 178.672 176.600 0.000 0.000 1.049 156 K CA 0.997 57.280 56.287 -0.007 0.000 0.931 156 K CB -0.553 31.941 32.500 -0.011 0.000 0.714 156 K HN 0.216 nan 8.250 nan 0.000 0.440 157 L N 1.178 122.401 121.223 0.001 0.000 2.046 157 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 157 L C 2.341 179.235 176.870 0.040 0.000 1.077 157 L CA 1.268 56.116 54.840 0.014 0.000 0.747 157 L CB -0.688 41.373 42.059 0.004 0.000 0.896 157 L HN -0.106 nan 8.230 nan 0.000 0.432 158 V N -0.032 119.918 119.914 0.060 0.000 2.407 158 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 158 V C 2.415 178.522 176.094 0.022 0.000 1.055 158 V CA 1.460 63.810 62.300 0.084 0.000 1.049 158 V CB -0.485 31.418 31.823 0.133 0.000 0.662 158 V HN 0.481 nan 8.190 nan 0.000 0.455 159 E N -0.339 119.865 120.200 0.007 0.000 2.110 159 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 159 E C 2.338 178.925 176.600 -0.022 0.000 0.988 159 E CA 1.018 57.404 56.400 -0.023 0.000 0.804 159 E CB -0.180 29.508 29.700 -0.019 0.000 0.745 159 E HN 0.602 nan 8.360 nan 0.000 0.458 160 Q N 0.944 120.739 119.800 -0.008 0.000 2.030 160 Q HA -0.198 4.141 4.340 -0.001 0.000 0.204 160 Q C 2.094 178.088 176.000 -0.010 0.000 0.986 160 Q CA 1.453 57.252 55.803 -0.007 0.000 0.843 160 Q CB -0.336 28.402 28.738 0.000 0.000 0.904 160 Q HN 0.460 nan 8.270 nan 0.000 0.420 161 Q N 0.297 120.092 119.800 -0.007 0.000 2.364 161 Q HA -0.025 4.314 4.340 -0.001 0.000 0.207 161 Q C 0.202 176.180 176.000 -0.037 0.000 0.970 161 Q CA 0.527 56.319 55.803 -0.018 0.000 0.888 161 Q CB 0.207 28.935 28.738 -0.016 0.000 0.951 161 Q HN 0.302 nan 8.270 nan 0.000 0.469 162 N N 0.546 119.219 118.700 -0.045 0.000 2.757 162 N HA 0.118 4.858 4.740 -0.001 0.000 0.296 162 N C -2.211 173.268 175.510 -0.052 0.000 1.874 162 N CA -0.798 52.214 53.050 -0.064 0.000 0.885 162 N CB 1.178 39.597 38.487 -0.112 0.000 1.242 162 N HN 0.130 nan 8.380 nan 0.000 0.488 163 P HA -0.089 nan 4.420 nan 0.000 0.220 163 P C 0.816 178.118 177.300 0.005 0.000 1.148 163 P CA 0.998 64.090 63.100 -0.014 0.000 0.803 163 P CB 0.567 32.262 31.700 -0.007 0.000 0.782 164 K N -0.348 120.080 120.400 0.047 0.000 2.366 164 K HA 0.070 4.389 4.320 -0.001 0.000 0.198 164 K C 0.684 177.362 176.600 0.129 0.000 1.044 164 K CA 0.160 56.515 56.287 0.112 0.000 0.973 164 K CB -0.764 31.899 32.500 0.272 0.000 0.767 164 K HN 0.041 nan 8.250 nan 0.000 0.475 165 V N 2.613 122.566 119.914 0.064 0.000 2.521 165 V HA 0.023 4.142 4.120 -0.001 0.000 0.286 165 V C 0.424 176.485 176.094 -0.054 0.000 1.034 165 V CA -0.127 62.172 62.300 -0.002 0.000 1.045 165 V CB 0.703 32.419 31.823 -0.179 0.000 0.974 165 V HN 0.182 nan 8.190 nan 0.000 0.480 166 K N 3.629 123.987 120.400 -0.069 0.000 2.132 166 K HA 0.526 4.845 4.320 -0.001 0.000 0.241 166 K C -0.126 176.425 176.600 -0.080 0.000 1.000 166 K CA -0.966 55.273 56.287 -0.081 0.000 0.911 166 K CB 1.148 33.587 32.500 -0.102 0.000 1.093 166 K HN 0.475 nan 8.250 nan 0.000 0.460 167 L N 1.605 122.783 121.223 -0.075 0.000 2.678 167 L HA -0.183 4.156 4.340 -0.001 0.000 0.285 167 L C 0.863 177.682 176.870 -0.085 0.000 1.233 167 L CA 1.534 56.329 54.840 -0.075 0.000 0.920 167 L CB -0.295 41.720 42.059 -0.072 0.000 1.176 167 L HN 1.085 nan 8.230 nan 0.000 0.495 168 G N 2.538 111.284 108.800 -0.090 0.000 2.157 168 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.239 168 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.239 168 G C 0.795 175.649 174.900 -0.078 0.000 0.982 168 G CA 0.035 45.069 45.100 -0.110 0.000 0.650 168 G HN 1.739 nan 8.290 nan 0.000 0.527 169 G N -1.061 107.736 108.800 -0.004 0.000 2.225 169 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.264 169 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.264 169 G C 0.199 175.145 174.900 0.075 0.000 1.060 169 G CA 0.769 45.955 45.100 0.143 0.000 0.833 169 G HN 0.829 nan 8.290 nan 0.000 0.498 170 R N -0.803 119.654 120.500 -0.071 0.000 2.407 170 R HA 0.665 5.004 4.340 -0.001 0.000 0.303 170 R C -0.860 175.292 176.300 -0.247 0.000 0.981 170 R CA -0.734 55.253 56.100 -0.188 0.000 0.905 170 R CB 1.580 31.767 30.300 -0.189 0.000 1.099 170 R HN 0.425 nan 8.270 nan 0.000 0.459 171 Y N 0.033 119.965 120.300 -0.614 0.000 2.470 171 Y HA 0.366 4.916 4.550 -0.001 0.000 0.341 171 Y C -1.295 174.400 175.900 -0.342 0.000 1.021 171 Y CA -0.314 57.484 58.100 -0.504 0.000 1.025 171 Y CB 2.317 40.392 38.460 -0.642 0.000 1.266 171 Y HN 0.495 nan 8.280 nan 0.000 0.448 172 T N 7.630 121.530 114.554 -1.090 0.000 2.921 172 T HA 0.396 4.745 4.350 -0.001 0.000 0.297 172 T C -2.928 171.227 174.700 -0.908 0.000 1.013 172 T CA -1.413 60.271 62.100 -0.694 0.000 0.990 172 T CB 1.884 70.530 68.868 -0.370 0.000 1.023 172 T HN 0.365 nan 8.240 nan 0.000 0.447 173 P HA 0.141 nan 4.420 nan 0.000 0.267 173 P C 0.854 178.057 177.300 -0.161 0.000 1.200 173 P CA -0.175 62.826 63.100 -0.165 0.000 0.772 173 P CB 0.430 32.166 31.700 0.060 0.000 0.855 174 M N -0.078 119.469 119.600 -0.088 0.000 2.461 174 M HA 0.144 4.623 4.480 -0.001 0.000 0.255 174 M C 0.089 176.372 176.300 -0.029 0.000 1.137 174 M CA 1.069 56.328 55.300 -0.070 0.000 1.086 174 M CB 0.095 32.661 32.600 -0.055 0.000 1.356 174 M HN -0.009 nan 8.290 nan 0.000 0.487 175 D N 1.526 121.924 120.400 -0.002 0.000 2.346 175 D HA 0.131 4.771 4.640 -0.001 0.000 0.206 175 D C 0.782 177.085 176.300 0.006 0.000 1.001 175 D CA 0.594 54.599 54.000 0.007 0.000 0.871 175 D CB 0.599 41.413 40.800 0.024 0.000 0.943 175 D HN 0.595 nan 8.370 nan 0.000 0.518 176 c N -1.064 117.539 118.600 0.005 0.000 3.321 176 c HA 0.644 5.213 4.570 -0.001 0.000 0.329 176 c C -0.651 173.437 174.090 -0.004 0.000 1.394 176 c CA -1.409 54.923 56.329 0.004 0.000 1.291 176 c CB 0.734 43.255 42.510 0.017 0.000 1.606 176 c HN -0.027 nan 8.230 nan 0.000 0.463 177 I N 2.553 123.117 120.570 -0.011 0.000 2.315 177 I HA 0.402 4.571 4.170 -0.001 0.000 0.291 177 I C 0.582 176.684 176.117 -0.026 0.000 1.006 177 I CA 0.409 61.697 61.300 -0.020 0.000 1.265 177 I CB 1.515 39.498 38.000 -0.028 0.000 1.387 177 I HN 0.795 nan 8.210 nan 0.000 0.475 178 S N 7.836 123.527 115.700 -0.014 0.000 2.525 178 S HA 0.407 4.876 4.470 -0.001 0.000 0.278 178 S C -1.230 173.302 174.600 -0.112 0.000 1.234 178 S CA -1.338 56.841 58.200 -0.036 0.000 1.058 178 S CB 1.025 64.265 63.200 0.067 0.000 0.983 178 S HN 0.504 nan 8.310 nan 0.000 0.495 179 P HA 0.102 nan 4.420 nan 0.000 0.251 179 P C -0.585 176.539 177.300 -0.292 0.000 1.223 179 P CA 0.227 63.143 63.100 -0.307 0.000 0.796 179 P CB 0.017 31.485 31.700 -0.386 0.000 1.068 180 H N 1.325 120.416 119.070 0.035 0.000 2.741 180 H HA 0.336 4.892 4.556 -0.001 0.000 0.282 180 H C 0.057 175.452 175.328 0.112 0.000 1.122 180 H CA -0.351 55.725 56.048 0.047 0.000 1.293 180 H CB 0.522 30.307 29.762 0.038 0.000 1.415 180 H HN 0.069 nan 8.280 nan 0.000 0.472 181 K N 3.118 123.639 120.400 0.202 0.000 2.299 181 K HA 0.350 4.669 4.320 -0.001 0.000 0.268 181 K C -0.547 176.249 176.600 0.327 0.000 1.075 181 K CA -0.447 56.011 56.287 0.286 0.000 0.936 181 K CB 1.271 33.865 32.500 0.158 0.000 1.228 181 K HN 0.200 nan 8.250 nan 0.000 0.454 182 V N 2.287 122.415 119.914 0.357 0.000 2.417 182 V HA 0.453 4.572 4.120 -0.001 0.000 0.291 182 V C -0.066 175.980 176.094 -0.080 0.000 1.024 182 V CA -1.062 61.300 62.300 0.103 0.000 0.861 182 V CB 1.461 33.358 31.823 0.123 0.000 0.985 182 V HN 0.759 nan 8.190 nan 0.000 0.436 183 A N 6.415 128.815 122.820 -0.700 0.000 2.260 183 A HA 0.805 5.124 4.320 -0.001 0.000 0.308 183 A C -0.443 176.969 177.584 -0.287 0.000 1.254 183 A CA -0.408 51.148 52.037 -0.801 0.000 0.874 183 A CB 0.204 18.410 19.000 -1.322 0.000 1.153 183 A HN 0.805 nan 8.150 nan 0.000 0.527 184 I N 4.364 124.943 120.570 0.015 0.000 2.330 184 I HA 0.249 4.418 4.170 -0.001 0.000 0.289 184 I C -0.718 175.440 176.117 0.068 0.000 1.001 184 I CA -0.502 60.831 61.300 0.054 0.000 1.193 184 I CB 1.105 39.242 38.000 0.228 0.000 1.345 184 I HN 0.401 nan 8.210 nan 0.000 0.461 185 I N 7.688 128.245 120.570 -0.022 0.000 2.336 185 I HA 0.427 4.597 4.170 -0.001 0.000 0.292 185 I C 0.031 176.189 176.117 0.068 0.000 0.991 185 I CA -0.637 60.699 61.300 0.060 0.000 1.227 185 I CB 1.254 39.311 38.000 0.095 0.000 1.366 185 I HN 0.415 nan 8.210 nan 0.000 0.466 186 I N 8.118 128.697 120.570 0.015 0.000 2.410 186 I HA 0.302 4.471 4.170 -0.001 0.000 0.286 186 I C -2.291 173.896 176.117 0.118 0.000 1.009 186 I CA -1.854 59.432 61.300 -0.024 0.000 1.111 186 I CB 2.355 40.188 38.000 -0.279 0.000 1.262 186 I HN 0.282 nan 8.210 nan 0.000 0.443 187 P HA 0.206 nan 4.420 nan 0.000 0.275 187 P C -1.167 176.396 177.300 0.439 0.000 1.227 187 P CA 0.064 63.339 63.100 0.293 0.000 0.781 187 P CB 1.133 33.014 31.700 0.302 0.000 0.906 188 F N 2.823 122.948 119.950 0.292 0.000 2.619 188 F HA 0.618 5.145 4.527 -0.001 0.000 0.308 188 F C -0.913 175.080 175.800 0.321 0.000 1.097 188 F CA -0.826 57.310 58.000 0.226 0.000 0.953 188 F CB 2.291 41.335 39.000 0.074 0.000 1.287 188 F HN 0.318 nan 8.300 nan 0.000 0.446 189 R N 4.511 124.777 120.500 -0.390 0.000 2.792 189 R HA 0.244 4.583 4.340 -0.001 0.000 0.285 189 R C -1.046 174.881 176.300 -0.622 0.000 1.207 189 R CA -0.349 55.602 56.100 -0.249 0.000 1.091 189 R CB 0.692 31.103 30.300 0.184 0.000 1.263 189 R HN 0.905 nan 8.270 nan 0.000 0.403 190 N N 1.866 120.228 118.700 -0.563 0.000 2.758 190 N HA -0.161 4.578 4.740 -0.001 0.000 0.248 190 N C -0.722 174.444 175.510 -0.573 0.000 1.076 190 N CA 0.760 53.565 53.050 -0.408 0.000 0.696 190 N CB -0.120 38.217 38.487 -0.248 0.000 0.979 190 N HN 0.544 nan 8.380 nan 0.000 0.550 191 R N 0.119 120.061 120.500 -0.930 0.000 2.734 191 R HA 0.141 4.481 4.340 -0.001 0.000 0.395 191 R C 0.985 177.246 176.300 -0.065 0.000 1.096 191 R CA -0.266 55.479 56.100 -0.592 0.000 1.071 191 R CB 0.652 30.578 30.300 -0.623 0.000 1.348 191 R HN 0.321 nan 8.270 nan 0.000 0.600 192 Q N 1.170 121.033 119.800 0.105 0.000 2.096 192 Q HA -0.141 4.199 4.340 -0.001 0.000 0.204 192 Q C 1.356 177.420 176.000 0.107 0.000 0.982 192 Q CA 1.825 57.763 55.803 0.226 0.000 0.850 192 Q CB 0.325 29.160 28.738 0.162 0.000 0.901 192 Q HN 0.147 nan 8.270 nan 0.000 0.422 193 E N -0.709 119.511 120.200 0.033 0.000 2.110 193 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 193 E C 1.984 178.729 176.600 0.242 0.000 0.988 193 E CA 1.108 57.546 56.400 0.062 0.000 0.804 193 E CB -0.327 29.406 29.700 0.054 0.000 0.745 193 E HN 0.530 nan 8.360 nan 0.000 0.458 194 H N 0.683 119.814 119.070 0.102 0.000 2.353 194 H HA -0.021 4.534 4.556 -0.002 0.000 0.300 194 H C 2.229 177.696 175.328 0.231 0.000 1.090 194 H CA 0.624 56.755 56.048 0.138 0.000 1.327 194 H CB -0.583 29.169 29.762 -0.016 0.000 1.383 194 H HN 0.083 nan 8.280 nan 0.000 0.508 195 L N 0.573 121.985 121.223 0.315 0.000 2.079 195 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 195 L C 2.076 179.080 176.870 0.223 0.000 1.081 195 L CA 1.516 56.489 54.840 0.223 0.000 0.752 195 L CB -0.166 41.927 42.059 0.056 0.000 0.896 195 L HN 0.271 nan 8.230 nan 0.000 0.433 196 K N -1.033 119.450 120.400 0.138 0.000 2.057 196 K HA -0.218 4.101 4.320 -0.001 0.000 0.207 196 K C 1.955 178.646 176.600 0.151 0.000 1.049 196 K CA 1.736 58.059 56.287 0.061 0.000 0.931 196 K CB -0.330 32.098 32.500 -0.120 0.000 0.714 196 K HN 0.309 nan 8.250 nan 0.000 0.440 197 Y N -0.877 119.575 120.300 0.253 0.000 2.181 197 Y HA -0.266 4.283 4.550 -0.001 0.000 0.288 197 Y C 2.340 178.509 175.900 0.449 0.000 1.146 197 Y CA 0.911 59.227 58.100 0.359 0.000 1.164 197 Y CB -0.208 38.487 38.460 0.392 0.000 0.982 197 Y HN 0.240 nan 8.280 nan 0.000 0.515 198 W N 0.727 122.251 121.300 0.373 0.000 2.335 198 W HA -0.240 4.419 4.660 -0.002 0.000 0.311 198 W C 1.759 178.382 176.519 0.173 0.000 1.213 198 W CA 1.945 59.441 57.345 0.251 0.000 1.274 198 W CB -0.383 29.162 29.460 0.141 0.000 1.148 198 W HN -0.031 nan 8.180 nan 0.000 0.498 199 L N -1.098 120.400 121.223 0.457 0.000 2.109 199 L HA -0.214 4.125 4.340 -0.001 0.000 0.207 199 L C 2.360 179.345 176.870 0.192 0.000 1.086 199 L CA 1.387 56.427 54.840 0.333 0.000 0.760 199 L CB -1.481 40.833 42.059 0.426 0.000 0.910 199 L HN 0.036 nan 8.230 nan 0.000 0.437 200 Y N 0.073 120.404 120.300 0.052 0.000 2.114 200 Y HA -0.342 4.207 4.550 -0.001 0.000 0.282 200 Y C 2.317 178.091 175.900 -0.211 0.000 1.165 200 Y CA 1.641 59.673 58.100 -0.115 0.000 1.148 200 Y CB -0.498 37.822 38.460 -0.233 0.000 0.972 200 Y HN 0.064 nan 8.280 nan 0.000 0.504 201 Y N -1.632 118.593 120.300 -0.124 0.000 2.231 201 Y HA -0.135 4.414 4.550 -0.001 0.000 0.294 201 Y C 2.370 178.008 175.900 -0.436 0.000 1.120 201 Y CA 0.453 58.365 58.100 -0.313 0.000 1.141 201 Y CB -0.240 38.119 38.460 -0.167 0.000 1.022 201 Y HN 0.064 nan 8.280 nan 0.000 0.523 202 L N -0.479 120.465 121.223 -0.465 0.000 2.093 202 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 202 L C 2.271 178.809 176.870 -0.553 0.000 1.085 202 L CA 1.796 56.181 54.840 -0.760 0.000 0.755 202 L CB -1.359 39.770 42.059 -1.550 0.000 0.904 202 L HN 0.396 nan 8.230 nan 0.000 0.435 203 H N -0.037 118.857 119.070 -0.293 0.000 2.319 203 H HA -0.113 4.442 4.556 -0.001 0.000 0.297 203 H C -0.316 174.885 175.328 -0.212 0.000 1.097 203 H CA 1.792 57.748 56.048 -0.154 0.000 1.285 203 H CB -1.382 28.371 29.762 -0.016 0.000 1.368 203 H HN 0.265 nan 8.280 nan 0.000 0.495 204 P HA -0.078 nan 4.420 nan 0.000 0.217 204 P C 1.826 179.000 177.300 -0.209 0.000 1.151 204 P CA 1.001 64.002 63.100 -0.166 0.000 0.828 204 P CB -0.067 31.516 31.700 -0.195 0.000 0.788 205 I N -1.275 119.135 120.570 -0.266 0.000 2.179 205 I HA -0.225 3.944 4.170 -0.001 0.000 0.242 205 I C 2.181 178.100 176.117 -0.329 0.000 1.088 205 I CA 1.378 62.498 61.300 -0.300 0.000 1.357 205 I CB -0.632 37.139 38.000 -0.382 0.000 1.051 205 I HN -0.128 nan 8.210 nan 0.000 0.409 206 L N -0.180 120.784 121.223 -0.432 0.000 2.141 206 L HA -0.225 4.114 4.340 -0.001 0.000 0.209 206 L C 2.549 179.268 176.870 -0.251 0.000 1.094 206 L CA 1.297 55.844 54.840 -0.489 0.000 0.763 206 L CB -0.591 40.850 42.059 -1.030 0.000 0.908 206 L HN 0.311 nan 8.230 nan 0.000 0.437 207 Q N -0.313 119.339 119.800 -0.246 0.000 2.083 207 Q HA -0.146 4.194 4.340 -0.001 0.000 0.198 207 Q C 2.345 178.263 176.000 -0.137 0.000 0.969 207 Q CA 1.114 56.712 55.803 -0.342 0.000 0.838 207 Q CB -0.046 28.351 28.738 -0.569 0.000 0.900 207 Q HN 0.406 nan 8.270 nan 0.000 0.436 208 R N 0.560 120.977 120.500 -0.138 0.000 2.120 208 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 208 R C 1.866 178.131 176.300 -0.060 0.000 1.123 208 R CA 1.075 57.120 56.100 -0.091 0.000 0.975 208 R CB 0.000 30.228 30.300 -0.121 0.000 0.866 208 R HN 0.342 nan 8.270 nan 0.000 0.446 209 Q N 0.384 120.141 119.800 -0.071 0.000 2.482 209 Q HA -0.050 4.289 4.340 -0.001 0.000 0.209 209 Q C -0.249 175.795 176.000 0.074 0.000 0.961 209 Q CA 0.190 55.979 55.803 -0.023 0.000 0.945 209 Q CB 0.354 29.057 28.738 -0.057 0.000 1.012 209 Q HN 0.262 nan 8.270 nan 0.000 0.515 210 Q N 0.058 119.930 119.800 0.120 0.000 2.468 210 Q HA -0.196 4.143 4.340 -0.001 0.000 0.289 210 Q C -0.971 175.197 176.000 0.280 0.000 1.299 210 Q CA 0.255 56.188 55.803 0.216 0.000 0.838 210 Q CB -1.897 26.931 28.738 0.151 0.000 1.195 210 Q HN 0.403 nan 8.270 nan 0.000 0.456 211 L N -0.083 121.351 121.223 0.351 0.000 2.379 211 L HA 0.421 4.761 4.340 -0.001 0.000 0.269 211 L C 0.547 177.722 176.870 0.509 0.000 1.084 211 L CA -0.746 54.337 54.840 0.405 0.000 0.802 211 L CB 0.733 42.998 42.059 0.343 0.000 1.175 211 L HN -0.027 nan 8.230 nan 0.000 0.448 212 D N 1.630 122.253 120.400 0.371 0.000 2.499 212 D HA 0.241 4.880 4.640 -0.001 0.000 0.225 212 D C -1.015 175.488 176.300 0.339 0.000 1.124 212 D CA -0.156 53.990 54.000 0.244 0.000 0.938 212 D CB 0.053 40.966 40.800 0.187 0.000 1.014 212 D HN 0.308 nan 8.370 nan 0.000 0.517 213 Y N 0.458 120.910 120.300 0.253 0.000 2.630 213 Y HA 0.873 5.423 4.550 -0.001 0.000 0.337 213 Y C -0.198 175.865 175.900 0.273 0.000 1.051 213 Y CA -1.417 56.851 58.100 0.281 0.000 1.121 213 Y CB 1.425 40.023 38.460 0.231 0.000 1.299 213 Y HN 0.163 nan 8.280 nan 0.000 0.498 214 G N 1.894 110.970 108.800 0.460 0.000 2.682 214 G HA2 0.588 4.547 3.960 -0.001 0.000 0.300 214 G HA3 0.588 4.547 3.960 -0.001 0.000 0.300 214 G C -1.949 173.121 174.900 0.282 0.000 1.391 214 G CA -0.940 44.338 45.100 0.297 0.000 0.990 214 G HN 0.553 nan 8.290 nan 0.000 0.501 215 I N 1.530 122.167 120.570 0.112 0.000 2.336 215 I HA 0.376 4.545 4.170 -0.001 0.000 0.292 215 I C -1.042 174.939 176.117 -0.227 0.000 0.991 215 I CA -1.192 60.170 61.300 0.104 0.000 1.227 215 I CB 0.784 38.947 38.000 0.272 0.000 1.366 215 I HN 0.357 nan 8.210 nan 0.000 0.466 216 Y N 4.770 125.101 120.300 0.051 0.000 2.338 216 Y HA 0.451 5.000 4.550 -0.001 0.000 0.333 216 Y C 0.045 175.927 175.900 -0.029 0.000 0.968 216 Y CA -0.916 57.208 58.100 0.039 0.000 1.123 216 Y CB 2.073 40.544 38.460 0.018 0.000 1.165 216 Y HN 0.191 nan 8.280 nan 0.000 0.452 217 V N 5.738 125.699 119.914 0.079 0.000 2.311 217 V HA 0.286 4.406 4.120 -0.001 0.000 0.275 217 V C -0.303 175.819 176.094 0.048 0.000 1.022 217 V CA -0.689 61.577 62.300 -0.057 0.000 0.830 217 V CB 0.662 32.286 31.823 -0.330 0.000 1.012 217 V HN 0.504 nan 8.190 nan 0.000 0.452 218 I N 4.322 124.959 120.570 0.112 0.000 2.294 218 I HA 0.245 4.414 4.170 -0.001 0.000 0.295 218 I C 0.382 176.616 176.117 0.195 0.000 1.098 218 I CA -0.191 61.185 61.300 0.127 0.000 1.277 218 I CB 0.186 38.238 38.000 0.087 0.000 1.434 218 I HN 0.552 nan 8.210 nan 0.000 0.498 219 N N 5.760 124.581 118.700 0.200 0.000 2.420 219 N HA 0.065 4.804 4.740 -0.001 0.000 0.249 219 N C -0.147 175.504 175.510 0.235 0.000 1.033 219 N CA -0.220 53.023 53.050 0.322 0.000 0.944 219 N CB 0.769 39.426 38.487 0.282 0.000 1.113 219 N HN 0.526 nan 8.380 nan 0.000 0.502 220 Q N 3.068 123.011 119.800 0.239 0.000 2.296 220 Q HA 0.391 4.730 4.340 -0.001 0.000 0.263 220 Q C -0.553 175.556 176.000 0.182 0.000 1.026 220 Q CA -0.680 55.213 55.803 0.150 0.000 0.912 220 Q CB 0.512 29.293 28.738 0.072 0.000 1.198 220 Q HN 0.719 nan 8.270 nan 0.000 0.407 221 A N 3.610 126.522 122.820 0.155 0.000 2.332 221 A HA 0.713 5.032 4.320 -0.001 0.000 0.258 221 A C 0.606 178.271 177.584 0.136 0.000 1.087 221 A CA 0.508 52.632 52.037 0.144 0.000 0.802 221 A CB 0.109 19.186 19.000 0.127 0.000 1.042 221 A HN 1.209 nan 8.150 nan 0.000 0.489 222 G N 0.222 109.093 108.800 0.119 0.000 2.725 222 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.220 222 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.220 222 G C -0.225 174.744 174.900 0.114 0.000 1.357 222 G CA 0.127 45.290 45.100 0.106 0.000 0.866 222 G HN 1.278 nan 8.290 nan 0.000 0.548 223 E N -0.643 119.617 120.200 0.100 0.000 3.105 223 E HA 0.393 4.743 4.350 -0.001 0.000 0.198 223 E C 0.707 177.370 176.600 0.105 0.000 0.976 223 E CA 0.241 56.703 56.400 0.102 0.000 1.219 223 E CB 0.710 30.453 29.700 0.072 0.000 1.081 223 E HN 0.884 nan 8.360 nan 0.000 0.464 224 S N 0.615 116.387 115.700 0.120 0.000 2.669 224 S HA 0.369 4.838 4.470 -0.001 0.000 0.270 224 S C 0.811 175.529 174.600 0.197 0.000 1.225 224 S CA -0.732 57.532 58.200 0.105 0.000 0.991 224 S CB 0.726 63.960 63.200 0.058 0.000 0.987 224 S HN 0.104 nan 8.310 nan 0.000 0.552 225 M N 1.981 121.703 119.600 0.203 0.000 2.226 225 M HA 0.040 4.519 4.480 -0.001 0.000 0.352 225 M C -0.169 176.421 176.300 0.484 0.000 1.226 225 M CA 0.406 55.907 55.300 0.335 0.000 0.943 225 M CB -1.024 31.784 32.600 0.347 0.000 1.805 225 M HN 0.773 nan 8.290 nan 0.000 0.465 226 F N 3.930 124.036 119.950 0.260 0.000 2.429 226 F HA 0.159 4.685 4.527 -0.001 0.000 0.348 226 F C 0.694 176.571 175.800 0.129 0.000 1.109 226 F CA 0.108 58.218 58.000 0.184 0.000 1.232 226 F CB 0.412 39.488 39.000 0.127 0.000 1.157 226 F HN 0.523 nan 8.300 nan 0.000 0.564 227 N N 5.750 124.080 118.700 -0.618 0.000 2.716 227 N HA 0.140 4.879 4.740 -0.001 0.000 0.253 227 N C 0.872 175.995 175.510 -0.645 0.000 1.170 227 N CA -0.296 52.403 53.050 -0.586 0.000 0.807 227 N CB 0.497 38.414 38.487 -0.950 0.000 1.183 227 N HN 0.871 nan 8.380 nan 0.000 0.524 228 R N 2.256 122.569 120.500 -0.312 0.000 2.094 228 R HA -0.157 4.182 4.340 -0.001 0.000 0.239 228 R C 1.439 177.661 176.300 -0.131 0.000 1.137 228 R CA 2.160 58.202 56.100 -0.096 0.000 0.943 228 R CB -0.101 30.296 30.300 0.160 0.000 0.850 228 R HN 0.460 nan 8.270 nan 0.000 0.433 229 A N 0.964 123.687 122.820 -0.162 0.000 1.972 229 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 229 A C 2.116 179.652 177.584 -0.080 0.000 1.169 229 A CA 1.612 53.583 52.037 -0.110 0.000 0.635 229 A CB -0.424 18.464 19.000 -0.186 0.000 0.810 229 A HN 0.437 nan 8.150 nan 0.000 0.446 230 K N -0.316 119.956 120.400 -0.213 0.000 2.097 230 K HA 0.001 4.320 4.320 -0.001 0.000 0.205 230 K C 1.759 178.249 176.600 -0.183 0.000 1.050 230 K CA 1.097 57.255 56.287 -0.215 0.000 0.938 230 K CB -0.269 32.021 32.500 -0.350 0.000 0.718 230 K HN 0.485 nan 8.250 nan 0.000 0.442 231 L N 0.879 121.981 121.223 -0.202 0.000 2.141 231 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 231 L C 2.201 179.055 176.870 -0.027 0.000 1.094 231 L CA 0.756 55.511 54.840 -0.141 0.000 0.763 231 L CB -0.304 41.665 42.059 -0.151 0.000 0.908 231 L HN 0.210 nan 8.230 nan 0.000 0.437 232 L N -0.487 120.765 121.223 0.049 0.000 2.093 232 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 232 L C 2.310 179.262 176.870 0.137 0.000 1.085 232 L CA 0.849 55.809 54.840 0.200 0.000 0.755 232 L CB -0.610 41.611 42.059 0.270 0.000 0.904 232 L HN 0.351 nan 8.230 nan 0.000 0.435 233 N N -0.071 118.653 118.700 0.039 0.000 2.120 233 N HA -0.134 4.605 4.740 -0.001 0.000 0.188 233 N C 1.912 177.413 175.510 -0.016 0.000 1.024 233 N CA 1.095 54.162 53.050 0.028 0.000 0.852 233 N CB -0.360 38.114 38.487 -0.022 0.000 1.003 233 N HN 0.081 nan 8.380 nan 0.000 0.424 234 V N 0.805 120.613 119.914 -0.176 0.000 2.332 234 V HA -0.175 3.944 4.120 -0.001 0.000 0.248 234 V C 2.383 178.383 176.094 -0.158 0.000 1.055 234 V CA 2.053 64.124 62.300 -0.382 0.000 1.038 234 V CB -1.176 30.316 31.823 -0.552 0.000 0.651 234 V HN 0.355 nan 8.190 nan 0.000 0.450 235 G N -1.007 107.761 108.800 -0.053 0.000 2.408 235 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.217 235 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.217 235 G C 1.549 176.376 174.900 -0.121 0.000 1.150 235 G CA 0.932 46.004 45.100 -0.047 0.000 0.776 235 G HN 0.517 nan 8.290 nan 0.000 0.542 236 F N 1.444 121.224 119.950 -0.283 0.000 2.102 236 F HA 0.028 4.554 4.527 -0.001 0.000 0.298 236 F C 2.645 178.245 175.800 -0.334 0.000 1.105 236 F CA 1.916 59.562 58.000 -0.590 0.000 1.239 236 F CB -0.033 38.378 39.000 -0.980 0.000 0.991 236 F HN 0.008 nan 8.300 nan 0.000 0.474 237 K N -0.069 120.306 120.400 -0.041 0.000 2.057 237 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 237 K C 2.024 178.583 176.600 -0.069 0.000 1.050 237 K CA 1.433 57.692 56.287 -0.046 0.000 0.935 237 K CB -0.229 32.382 32.500 0.184 0.000 0.715 237 K HN 0.287 nan 8.250 nan 0.000 0.439 238 E N 0.626 120.803 120.200 -0.040 0.000 2.072 238 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 238 E C 2.030 178.575 176.600 -0.093 0.000 0.985 238 E CA 1.006 57.404 56.400 -0.002 0.000 0.801 238 E CB -0.167 29.562 29.700 0.049 0.000 0.750 238 E HN 0.271 nan 8.360 nan 0.000 0.452 239 A N 1.627 124.243 122.820 -0.339 0.000 1.933 239 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 239 A C 2.150 179.750 177.584 0.026 0.000 1.175 239 A CA 0.927 52.655 52.037 -0.514 0.000 0.628 239 A CB -0.452 17.958 19.000 -0.983 0.000 0.814 239 A HN 0.147 nan 8.150 nan 0.000 0.444 240 L N -0.240 120.958 121.223 -0.041 0.000 2.265 240 L HA -0.129 4.210 4.340 -0.001 0.000 0.215 240 L C 1.994 178.889 176.870 0.041 0.000 1.117 240 L CA 1.728 56.579 54.840 0.019 0.000 0.782 240 L CB -1.101 40.849 42.059 -0.182 0.000 0.914 240 L HN 0.486 nan 8.230 nan 0.000 0.441 241 K N -0.598 119.830 120.400 0.047 0.000 2.365 241 K HA -0.103 4.216 4.320 -0.001 0.000 0.199 241 K C 1.211 177.871 176.600 0.100 0.000 1.045 241 K CA 0.713 57.038 56.287 0.064 0.000 0.962 241 K CB 0.190 32.732 32.500 0.071 0.000 0.759 241 K HN 0.280 nan 8.250 nan 0.000 0.469 242 D N -1.177 119.324 120.400 0.169 0.000 2.324 242 D HA 0.019 4.658 4.640 -0.001 0.000 0.212 242 D C -0.240 176.167 176.300 0.178 0.000 0.984 242 D CA 0.791 54.910 54.000 0.199 0.000 0.885 242 D CB 0.363 41.367 40.800 0.341 0.000 0.996 242 D HN 0.004 nan 8.370 nan 0.000 0.505 243 Y N 0.379 120.608 120.300 -0.118 0.000 2.677 243 Y HA 0.119 4.669 4.550 -0.001 0.000 0.334 243 Y C -1.383 174.299 175.900 -0.363 0.000 1.196 243 Y CA -1.414 56.475 58.100 -0.352 0.000 1.059 243 Y CB 1.188 39.225 38.460 -0.706 0.000 1.315 243 Y HN -0.224 nan 8.280 nan 0.000 0.455 244 D N 2.323 122.282 120.400 -0.736 0.000 2.713 244 D HA 0.065 4.704 4.640 -0.001 0.000 0.229 244 D C -0.746 175.300 176.300 -0.423 0.000 1.136 244 D CA 0.033 53.751 54.000 -0.469 0.000 1.010 244 D CB -0.975 39.581 40.800 -0.408 0.000 1.084 244 D HN 0.364 nan 8.370 nan 0.000 0.495 245 Y N 1.480 121.682 120.300 -0.163 0.000 2.497 245 Y HA -0.020 4.530 4.550 -0.001 0.000 0.334 245 Y C 1.799 177.579 175.900 -0.200 0.000 1.199 245 Y CA -0.195 57.784 58.100 -0.202 0.000 1.425 245 Y CB 0.608 38.813 38.460 -0.425 0.000 1.291 245 Y HN 0.283 nan 8.280 nan 0.000 0.562 246 N N 0.406 119.103 118.700 -0.005 0.000 2.177 246 N HA 0.119 4.859 4.740 -0.001 0.000 0.218 246 N C -0.996 174.541 175.510 0.044 0.000 1.182 246 N CA -0.184 52.898 53.050 0.053 0.000 0.882 246 N CB 0.438 38.954 38.487 0.048 0.000 1.052 246 N HN 0.393 nan 8.380 nan 0.000 0.519 247 c N 0.275 118.760 118.600 -0.191 0.000 2.782 247 c HA 0.742 5.311 4.570 -0.001 0.000 0.328 247 c C -2.064 171.680 174.090 -0.576 0.000 1.145 247 c CA -0.962 55.279 56.329 -0.147 0.000 1.358 247 c CB -0.155 42.344 42.510 -0.019 0.000 1.841 247 c HN 0.231 nan 8.230 nan 0.000 0.477 248 F N 4.577 124.468 119.950 -0.099 0.000 2.507 248 F HA 0.599 5.125 4.527 -0.001 0.000 0.328 248 F C 0.068 175.548 175.800 -0.534 0.000 1.136 248 F CA -0.680 57.071 58.000 -0.415 0.000 0.930 248 F CB 1.992 40.641 39.000 -0.585 0.000 1.166 248 F HN 0.350 nan 8.300 nan 0.000 0.436 249 V N 4.282 123.960 119.914 -0.393 0.000 2.435 249 V HA 0.404 4.523 4.120 -0.001 0.000 0.290 249 V C -0.670 175.198 176.094 -0.378 0.000 1.030 249 V CA -0.837 61.312 62.300 -0.252 0.000 0.881 249 V CB 1.406 33.174 31.823 -0.091 0.000 0.983 249 V HN 0.475 nan 8.190 nan 0.000 0.445 250 F N 3.076 123.095 119.950 0.116 0.000 2.426 250 F HA 0.651 5.178 4.527 -0.001 0.000 0.348 250 F C 0.433 176.271 175.800 0.064 0.000 1.124 250 F CA -0.195 57.882 58.000 0.127 0.000 1.008 250 F CB 1.977 41.109 39.000 0.220 0.000 1.139 250 F HN 0.438 nan 8.300 nan 0.000 0.452 251 S N 2.242 118.067 115.700 0.209 0.000 2.541 251 S HA 0.426 4.896 4.470 -0.001 0.000 0.280 251 S C -1.104 173.577 174.600 0.135 0.000 1.112 251 S CA -0.945 57.366 58.200 0.185 0.000 0.925 251 S CB 0.990 64.382 63.200 0.320 0.000 1.067 251 S HN 0.493 nan 8.310 nan 0.000 0.479 252 D N 2.189 122.688 120.400 0.165 0.000 2.382 252 D HA 0.054 4.694 4.640 -0.001 0.000 0.240 252 D C 1.198 177.559 176.300 0.101 0.000 1.146 252 D CA -0.071 54.017 54.000 0.146 0.000 0.897 252 D CB 1.272 42.189 40.800 0.194 0.000 1.197 252 D HN 0.290 nan 8.370 nan 0.000 0.432 253 V N 1.209 121.147 119.914 0.041 0.000 3.217 253 V HA -0.132 3.987 4.120 -0.001 0.000 0.264 253 V C 0.522 176.718 176.094 0.169 0.000 1.135 253 V CA 1.302 63.586 62.300 -0.026 0.000 1.142 253 V CB -0.335 31.526 31.823 0.063 0.000 0.754 253 V HN 0.515 nan 8.190 nan 0.000 0.484 254 D N -0.845 119.627 120.400 0.120 0.000 2.501 254 D HA 0.186 4.825 4.640 -0.001 0.000 0.226 254 D C 0.015 176.330 176.300 0.025 0.000 1.198 254 D CA -0.082 53.865 54.000 -0.087 0.000 0.830 254 D CB -0.209 40.369 40.800 -0.369 0.000 1.014 254 D HN 0.399 nan 8.370 nan 0.000 0.496 255 L N 0.846 122.230 121.223 0.268 0.000 2.333 255 L HA 0.485 4.824 4.340 -0.001 0.000 0.280 255 L C -0.852 176.179 176.870 0.268 0.000 1.004 255 L CA -0.960 54.041 54.840 0.268 0.000 0.820 255 L CB 2.020 44.247 42.059 0.280 0.000 1.247 255 L HN -0.072 nan 8.230 nan 0.000 0.416 256 I N 4.683 125.346 120.570 0.154 0.000 2.466 256 I HA 0.399 4.568 4.170 -0.001 0.000 0.289 256 I C -2.305 173.800 176.117 -0.021 0.000 1.026 256 I CA -2.455 58.848 61.300 0.005 0.000 1.078 256 I CB 1.910 39.867 38.000 -0.071 0.000 1.249 256 I HN 0.285 nan 8.210 nan 0.000 0.429 257 P HA 0.287 nan 4.420 nan 0.000 0.275 257 P C 0.054 177.298 177.300 -0.095 0.000 1.227 257 P CA -0.325 62.764 63.100 -0.018 0.000 0.781 257 P CB 1.206 32.905 31.700 -0.002 0.000 0.906 258 M N 0.646 120.218 119.600 -0.047 0.000 2.428 258 M HA 0.118 4.597 4.480 -0.001 0.000 0.239 258 M C 0.714 176.974 176.300 -0.067 0.000 1.121 258 M CA 0.492 55.744 55.300 -0.081 0.000 1.019 258 M CB 0.005 32.575 32.600 -0.050 0.000 1.485 258 M HN 0.323 nan 8.290 nan 0.000 0.484 259 N N 0.912 119.590 118.700 -0.037 0.000 2.371 259 N HA 0.062 4.801 4.740 -0.001 0.000 0.291 259 N C -0.889 174.615 175.510 -0.011 0.000 1.053 259 N CA -0.096 52.952 53.050 -0.002 0.000 0.870 259 N CB 1.501 40.012 38.487 0.040 0.000 1.503 259 N HN 0.061 nan 8.380 nan 0.000 0.485 260 D N 1.579 121.946 120.400 -0.054 0.000 2.352 260 D HA -0.058 4.581 4.640 -0.001 0.000 0.232 260 D C 0.560 176.778 176.300 -0.137 0.000 1.055 260 D CA 0.772 54.697 54.000 -0.126 0.000 0.891 260 D CB -0.207 40.487 40.800 -0.178 0.000 0.897 260 D HN 0.560 nan 8.370 nan 0.000 0.529 261 H N -0.550 118.514 119.070 -0.011 0.000 2.551 261 H HA 0.126 4.681 4.556 -0.001 0.000 0.266 261 H C 0.314 175.669 175.328 0.046 0.000 0.977 261 H CA 0.235 56.294 56.048 0.018 0.000 1.163 261 H CB 0.003 29.773 29.762 0.012 0.000 1.381 261 H HN -0.012 nan 8.280 nan 0.000 0.581 262 N N 1.571 120.351 118.700 0.132 0.000 2.807 262 N HA -0.027 4.712 4.740 -0.001 0.000 0.259 262 N C -0.881 174.754 175.510 0.210 0.000 1.149 262 N CA -0.042 53.094 53.050 0.143 0.000 1.042 262 N CB -0.096 38.469 38.487 0.130 0.000 1.367 262 N HN 0.055 nan 8.380 nan 0.000 0.516 263 T N 3.504 118.186 114.554 0.212 0.000 2.853 263 T HA -0.017 4.333 4.350 -0.001 0.000 0.298 263 T C 0.250 175.141 174.700 0.317 0.000 0.978 263 T CA 0.235 62.471 62.100 0.226 0.000 1.152 263 T CB 0.097 69.080 68.868 0.192 0.000 0.914 263 T HN 0.224 nan 8.240 nan 0.000 0.539 264 Y N 5.039 125.333 120.300 -0.011 0.000 2.724 264 Y HA 0.302 4.851 4.550 -0.001 0.000 0.354 264 Y C 1.032 176.913 175.900 -0.032 0.000 1.270 264 Y CA -0.969 57.126 58.100 -0.010 0.000 1.902 264 Y CB -0.893 37.530 38.460 -0.063 0.000 1.981 264 Y HN 0.630 nan 8.280 nan 0.000 0.428 265 R N -1.651 118.880 120.500 0.052 0.000 2.844 265 R HA 0.771 5.110 4.340 -0.001 0.000 0.264 265 R C -1.499 174.756 176.300 -0.075 0.000 1.077 265 R CA -0.743 55.285 56.100 -0.119 0.000 0.953 265 R CB 0.171 30.172 30.300 -0.499 0.000 1.272 265 R HN 0.090 nan 8.270 nan 0.000 0.447 266 c N 0.197 118.691 118.600 -0.176 0.000 2.351 266 c HA 0.750 5.319 4.570 -0.001 0.000 0.359 266 c C -0.545 173.342 174.090 -0.338 0.000 1.193 266 c CA -0.198 56.114 56.329 -0.029 0.000 2.270 266 c CB -0.129 42.430 42.510 0.081 0.000 2.369 266 c HN 0.535 nan 8.230 nan 0.000 0.553 267 F N -0.055 119.950 119.950 0.092 0.000 2.679 267 F HA 0.371 4.897 4.527 -0.001 0.000 0.341 267 F C 1.639 177.499 175.800 0.101 0.000 1.095 267 F CA -0.503 57.552 58.000 0.090 0.000 1.004 267 F CB 0.738 39.785 39.000 0.078 0.000 1.388 267 F HN 0.598 nan 8.300 nan 0.000 0.505 268 S N -0.941 114.922 115.700 0.271 0.000 2.419 268 S HA -0.069 4.400 4.470 -0.001 0.000 0.235 268 S C 0.382 175.082 174.600 0.167 0.000 1.019 268 S CA 0.902 59.208 58.200 0.177 0.000 0.982 268 S CB -0.283 63.005 63.200 0.147 0.000 0.789 268 S HN 0.528 nan 8.310 nan 0.000 0.490 269 Q N 0.905 120.826 119.800 0.201 0.000 2.433 269 Q HA 0.549 4.888 4.340 -0.001 0.000 0.279 269 Q C -3.084 173.039 176.000 0.205 0.000 1.105 269 Q CA -2.647 53.247 55.803 0.152 0.000 0.815 269 Q CB 1.224 30.021 28.738 0.099 0.000 1.403 269 Q HN 0.046 nan 8.270 nan 0.000 0.435 270 P HA -0.012 nan 4.420 nan 0.000 0.261 270 P C -0.527 176.973 177.300 0.334 0.000 1.173 270 P CA 0.319 63.579 63.100 0.267 0.000 0.760 270 P CB 0.439 32.216 31.700 0.127 0.000 0.783 271 R N 2.697 123.437 120.500 0.401 0.000 2.338 271 R HA 0.276 4.615 4.340 -0.001 0.000 0.317 271 R C -0.623 175.824 176.300 0.245 0.000 0.968 271 R CA -0.416 55.852 56.100 0.280 0.000 0.849 271 R CB 0.238 30.695 30.300 0.263 0.000 1.128 271 R HN 0.532 nan 8.270 nan 0.000 0.448 272 H N 5.708 124.825 119.070 0.077 0.000 2.552 272 H HA 0.240 4.795 4.556 -0.001 0.000 0.311 272 H C 0.324 175.575 175.328 -0.128 0.000 1.071 272 H CA -0.295 55.668 56.048 -0.142 0.000 1.307 272 H CB 0.999 30.756 29.762 -0.008 0.000 1.416 272 H HN 0.684 nan 8.280 nan 0.000 0.464 273 I N 2.907 123.213 120.570 -0.440 0.000 2.810 273 I HA -0.110 4.059 4.170 -0.001 0.000 0.262 273 I C 1.059 176.960 176.117 -0.361 0.000 1.131 273 I CA 0.326 61.411 61.300 -0.358 0.000 1.453 273 I CB 0.204 37.981 38.000 -0.372 0.000 1.161 273 I HN 0.463 nan 8.210 nan 0.000 0.444 274 S N 1.039 116.456 115.700 -0.472 0.000 4.087 274 S HA 0.232 4.702 4.470 -0.001 0.000 0.213 274 S C 0.853 175.294 174.600 -0.264 0.000 1.415 274 S CA -0.489 57.577 58.200 -0.223 0.000 0.893 274 S CB 0.224 63.382 63.200 -0.069 0.000 1.529 274 S HN 0.050 nan 8.310 nan 0.000 0.457 275 V N 0.889 120.685 119.914 -0.198 0.000 2.951 275 V HA 0.222 4.341 4.120 -0.001 0.000 0.255 275 V C 1.444 177.611 176.094 0.122 0.000 1.088 275 V CA 1.318 63.600 62.300 -0.029 0.000 1.109 275 V CB -0.460 31.356 31.823 -0.013 0.000 0.724 275 V HN 0.923 nan 8.190 nan 0.000 0.471 276 A N 0.260 123.159 122.820 0.132 0.000 3.216 276 A HA 0.628 4.948 4.320 -0.001 0.000 0.321 276 A C -0.254 177.464 177.584 0.224 0.000 1.042 276 A CA -0.406 51.753 52.037 0.204 0.000 0.838 276 A CB 0.117 19.248 19.000 0.219 0.000 1.136 276 A HN 0.298 nan 8.150 nan 0.000 0.483 277 M N 1.678 121.356 119.600 0.129 0.000 2.200 277 M HA 0.128 4.607 4.480 -0.001 0.000 0.355 277 M C 1.105 177.174 176.300 -0.384 0.000 1.283 277 M CA -0.431 54.841 55.300 -0.047 0.000 1.124 277 M CB 0.859 33.414 32.600 -0.074 0.000 1.625 277 M HN 0.728 nan 8.290 nan 0.000 0.463 278 D N 3.280 123.292 120.400 -0.647 0.000 2.158 278 D HA -0.263 4.376 4.640 -0.001 0.000 0.197 278 D C 1.263 177.171 176.300 -0.652 0.000 0.995 278 D CA 1.853 55.144 54.000 -1.181 0.000 0.846 278 D CB -0.451 39.921 40.800 -0.714 0.000 0.941 278 D HN 0.718 nan 8.370 nan 0.000 0.456 279 K N -0.222 119.868 120.400 -0.516 0.000 2.362 279 K HA -0.069 4.250 4.320 -0.001 0.000 0.200 279 K C 0.921 177.229 176.600 -0.485 0.000 1.046 279 K CA 0.715 56.680 56.287 -0.538 0.000 0.952 279 K CB -0.493 31.549 32.500 -0.763 0.000 0.753 279 K HN 0.249 nan 8.250 nan 0.000 0.466 280 F N 1.077 120.895 119.950 -0.220 0.000 2.855 280 F HA 0.314 4.840 4.527 -0.002 0.000 0.317 280 F C 0.731 176.444 175.800 -0.145 0.000 1.169 280 F CA -0.437 57.468 58.000 -0.158 0.000 1.299 280 F CB 1.251 40.166 39.000 -0.141 0.000 0.962 280 F HN 0.230 nan 8.300 nan 0.000 0.506 281 G N 0.107 108.860 108.800 -0.079 0.000 2.221 281 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.265 281 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.265 281 G C 0.333 175.270 174.900 0.061 0.000 1.041 281 G CA 0.036 45.107 45.100 -0.049 0.000 0.807 281 G HN 0.549 nan 8.290 nan 0.000 0.502 282 F N -1.529 118.458 119.950 0.061 0.000 3.090 282 F HA -0.204 4.322 4.527 -0.001 0.000 0.282 282 F C 0.994 176.828 175.800 0.056 0.000 0.923 282 F CA 1.310 59.339 58.000 0.049 0.000 0.977 282 F CB -1.639 37.374 39.000 0.022 0.000 0.954 282 F HN 0.730 nan 8.300 nan 0.000 0.695 283 S N 0.173 115.985 115.700 0.188 0.000 2.541 283 S HA 0.639 5.109 4.470 -0.001 0.000 0.280 283 S C -0.760 173.905 174.600 0.107 0.000 1.112 283 S CA -0.959 57.321 58.200 0.133 0.000 0.925 283 S CB 1.365 64.622 63.200 0.095 0.000 1.067 283 S HN 0.259 nan 8.310 nan 0.000 0.479 284 L N 7.065 128.339 121.223 0.085 0.000 2.500 284 L HA 0.366 4.705 4.340 -0.001 0.000 0.272 284 L C -1.081 175.753 176.870 -0.061 0.000 1.149 284 L CA -1.094 53.781 54.840 0.057 0.000 0.897 284 L CB 0.378 42.486 42.059 0.082 0.000 1.178 284 L HN 0.585 nan 8.230 nan 0.000 0.473 285 P HA -0.179 nan 4.420 nan 0.000 0.215 285 P C -0.760 176.510 177.300 -0.049 0.000 1.157 285 P CA 1.557 64.463 63.100 -0.323 0.000 0.874 285 P CB -0.122 31.060 31.700 -0.864 0.000 0.790 286 Y N -6.787 113.380 120.300 -0.222 0.000 2.592 286 Y HA 0.452 5.002 4.550 -0.001 0.000 0.334 286 Y C 0.822 176.685 175.900 -0.063 0.000 1.136 286 Y CA -1.191 56.827 58.100 -0.136 0.000 1.042 286 Y CB 0.364 38.724 38.460 -0.167 0.000 1.325 286 Y HN -0.422 nan 8.280 nan 0.000 0.457 287 V N 1.324 121.251 119.914 0.022 0.000 2.867 287 V HA -0.201 3.919 4.120 -0.001 0.000 0.260 287 V C 0.953 176.981 176.094 -0.111 0.000 1.099 287 V CA 2.173 64.462 62.300 -0.019 0.000 1.122 287 V CB -0.582 31.262 31.823 0.034 0.000 0.708 287 V HN 0.871 nan 8.190 nan 0.000 0.490 288 Q N -1.880 117.775 119.800 -0.242 0.000 2.280 288 Q HA 0.139 4.478 4.340 -0.001 0.000 0.201 288 Q C 0.198 175.709 176.000 -0.814 0.000 0.890 288 Q CA -0.164 55.152 55.803 -0.812 0.000 0.947 288 Q CB 0.031 28.311 28.738 -0.763 0.000 1.081 288 Q HN 0.651 nan 8.270 nan 0.000 0.502 289 Y N 0.090 119.755 120.300 -1.059 0.000 2.465 289 Y HA 0.144 4.693 4.550 -0.001 0.000 0.331 289 Y C -0.155 175.330 175.900 -0.692 0.000 1.102 289 Y CA -0.736 56.702 58.100 -1.103 0.000 1.358 289 Y CB 0.253 37.925 38.460 -1.313 0.000 1.213 289 Y HN 0.114 nan 8.280 nan 0.000 0.525 290 F N 4.428 123.689 119.950 -1.147 0.000 2.815 290 F HA 0.470 4.996 4.527 -0.002 0.000 0.323 290 F C 0.643 175.950 175.800 -0.822 0.000 1.151 290 F CA -0.507 56.919 58.000 -0.957 0.000 1.191 290 F CB 0.014 38.765 39.000 -0.415 0.000 1.069 290 F HN 0.600 nan 8.300 nan 0.000 0.514 291 G N -0.411 107.542 108.800 -1.411 0.000 2.528 291 G HA2 0.465 4.424 3.960 -0.001 0.000 0.289 291 G HA3 0.465 4.424 3.960 -0.001 0.000 0.289 291 G C 0.727 175.452 174.900 -0.291 0.000 1.192 291 G CA 0.220 44.873 45.100 -0.745 0.000 0.921 291 G HN 0.804 nan 8.290 nan 0.000 0.512 292 G N -1.473 107.290 108.800 -0.062 0.000 4.794 292 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.275 292 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.275 292 G C -0.111 174.799 174.900 0.017 0.000 1.648 292 G CA 0.451 45.587 45.100 0.059 0.000 1.154 292 G HN 1.694 nan 8.290 nan 0.000 0.680 293 V N 1.824 121.695 119.914 -0.072 0.000 2.623 293 V HA 0.761 4.880 4.120 -0.001 0.000 0.304 293 V C 0.101 176.051 176.094 -0.240 0.000 1.054 293 V CA 0.284 62.520 62.300 -0.107 0.000 0.882 293 V CB 1.526 33.273 31.823 -0.126 0.000 1.002 293 V HN 1.702 nan 8.190 nan 0.000 0.424 294 S N 2.862 118.461 115.700 -0.169 0.000 2.671 294 S HA 1.003 5.472 4.470 -0.001 0.000 0.277 294 S C -0.768 173.884 174.600 0.086 0.000 1.165 294 S CA -0.394 57.676 58.200 -0.217 0.000 0.822 294 S CB 2.416 65.193 63.200 -0.706 0.000 1.150 294 S HN 1.716 nan 8.310 nan 0.000 0.479 295 A N 0.413 123.360 122.820 0.212 0.000 2.488 295 A HA 0.797 5.116 4.320 -0.001 0.000 0.298 295 A C -1.885 175.969 177.584 0.450 0.000 1.044 295 A CA -0.561 51.653 52.037 0.295 0.000 0.693 295 A CB 1.093 20.184 19.000 0.152 0.000 1.272 295 A HN 0.719 nan 8.150 nan 0.000 0.402 296 L N 1.464 123.000 121.223 0.521 0.000 2.408 296 L HA 0.604 4.944 4.340 -0.001 0.000 0.268 296 L C 0.846 177.981 176.870 0.442 0.000 0.986 296 L CA -0.140 55.008 54.840 0.514 0.000 0.820 296 L CB 2.143 44.597 42.059 0.658 0.000 1.303 296 L HN 0.891 nan 8.230 nan 0.000 0.411 297 S N 1.338 117.249 115.700 0.351 0.000 2.589 297 S HA 0.137 4.607 4.470 -0.001 0.000 0.265 297 S C 1.156 176.016 174.600 0.433 0.000 1.342 297 S CA -0.049 58.341 58.200 0.317 0.000 1.005 297 S CB 0.643 63.981 63.200 0.229 0.000 0.909 297 S HN 0.732 nan 8.310 nan 0.000 0.555 298 K N 0.234 120.920 120.400 0.476 0.000 2.063 298 K HA -0.238 4.081 4.320 -0.001 0.000 0.208 298 K C 2.237 179.078 176.600 0.402 0.000 1.048 298 K CA 1.844 58.483 56.287 0.587 0.000 0.928 298 K CB -0.347 32.476 32.500 0.538 0.000 0.713 298 K HN 0.680 nan 8.250 nan 0.000 0.442 299 Q N 0.989 120.959 119.800 0.283 0.000 2.119 299 Q HA -0.140 4.199 4.340 -0.001 0.000 0.201 299 Q C 1.888 177.993 176.000 0.176 0.000 0.972 299 Q CA 1.698 57.620 55.803 0.200 0.000 0.847 299 Q CB -0.030 28.797 28.738 0.148 0.000 0.903 299 Q HN 0.418 nan 8.270 nan 0.000 0.433 300 Q N -1.109 118.814 119.800 0.205 0.000 2.050 300 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 300 Q C 1.797 177.897 176.000 0.166 0.000 0.980 300 Q CA 1.615 57.522 55.803 0.173 0.000 0.840 300 Q CB -0.286 28.580 28.738 0.213 0.000 0.898 300 Q HN 0.424 nan 8.270 nan 0.000 0.424 301 F N 0.527 120.499 119.950 0.036 0.000 2.102 301 F HA -0.240 4.286 4.527 -0.001 0.000 0.298 301 F C 1.708 177.354 175.800 -0.257 0.000 1.105 301 F CA 0.915 58.818 58.000 -0.162 0.000 1.239 301 F CB -0.030 38.772 39.000 -0.331 0.000 0.991 301 F HN 0.052 nan 8.300 nan 0.000 0.474 302 L N 0.333 121.578 121.223 0.037 0.000 2.083 302 L HA -0.194 4.145 4.340 -0.001 0.000 0.209 302 L C 2.844 179.663 176.870 -0.085 0.000 1.083 302 L CA 2.090 56.907 54.840 -0.037 0.000 0.752 302 L CB -1.736 40.386 42.059 0.105 0.000 0.899 302 L HN 0.382 nan 8.230 nan 0.000 0.433 303 S N -0.423 115.256 115.700 -0.035 0.000 2.469 303 S HA -0.118 4.351 4.470 -0.001 0.000 0.238 303 S C 1.555 176.107 174.600 -0.080 0.000 0.998 303 S CA 1.047 59.225 58.200 -0.037 0.000 0.957 303 S CB -0.701 62.499 63.200 0.000 0.000 0.764 303 S HN 0.586 nan 8.310 nan 0.000 0.514 304 I N -1.873 118.606 120.570 -0.150 0.000 3.941 304 I HA 0.409 4.578 4.170 -0.001 0.000 0.335 304 I C 0.548 176.532 176.117 -0.223 0.000 1.402 304 I CA -0.260 60.947 61.300 -0.156 0.000 1.112 304 I CB -0.798 37.116 38.000 -0.143 0.000 1.043 304 I HN 0.334 nan 8.210 nan 0.000 0.395 305 N N 1.891 120.431 118.700 -0.267 0.000 2.780 305 N HA -0.177 4.562 4.740 -0.001 0.000 0.248 305 N C 0.837 176.064 175.510 -0.471 0.000 1.102 305 N CA 0.230 53.115 53.050 -0.276 0.000 0.697 305 N CB -1.014 37.377 38.487 -0.159 0.000 1.028 305 N HN 0.942 nan 8.380 nan 0.000 0.554 306 G N -0.568 107.685 108.800 -0.911 0.000 2.575 306 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.267 306 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.267 306 G C -0.338 174.112 174.900 -0.749 0.000 1.264 306 G CA 0.405 44.498 45.100 -1.677 0.000 0.935 306 G HN 0.283 nan 8.290 nan 0.000 0.568 307 F N 2.424 121.984 119.950 -0.649 0.000 2.497 307 F HA 0.632 5.158 4.527 -0.001 0.000 0.331 307 F C -1.281 174.372 175.800 -0.246 0.000 1.060 307 F CA -2.398 55.371 58.000 -0.386 0.000 0.989 307 F CB 0.915 39.714 39.000 -0.335 0.000 1.245 307 F HN 0.359 nan 8.300 nan 0.000 0.486 308 P HA 0.110 nan 4.420 nan 0.000 0.272 308 P C -0.463 176.847 177.300 0.017 0.000 1.223 308 P CA -0.039 63.092 63.100 0.051 0.000 0.784 308 P CB 1.182 32.986 31.700 0.174 0.000 0.923 309 N N 1.390 120.093 118.700 0.005 0.000 2.197 309 N HA 0.036 4.775 4.740 -0.001 0.000 0.201 309 N C 0.570 175.989 175.510 -0.151 0.000 1.148 309 N CA 0.240 53.234 53.050 -0.092 0.000 0.883 309 N CB -0.018 38.449 38.487 -0.034 0.000 1.012 309 N HN 0.496 nan 8.380 nan 0.000 0.507 310 N N -0.083 118.614 118.700 -0.006 0.000 2.314 310 N HA 0.039 4.778 4.740 -0.001 0.000 0.200 310 N C -0.770 174.697 175.510 -0.070 0.000 1.135 310 N CA -0.008 53.057 53.050 0.025 0.000 0.835 310 N CB 0.166 38.676 38.487 0.039 0.000 0.989 310 N HN 0.113 nan 8.380 nan 0.000 0.478 311 Y N 0.264 120.427 120.300 -0.229 0.000 2.518 311 Y HA 0.240 4.790 4.550 -0.002 0.000 0.344 311 Y C -0.616 175.121 175.900 -0.271 0.000 0.982 311 Y CA -0.958 57.050 58.100 -0.153 0.000 1.234 311 Y CB -0.000 38.367 38.460 -0.155 0.000 1.114 311 Y HN 0.004 nan 8.280 nan 0.000 0.515 312 W N 2.367 123.721 121.300 0.091 0.000 2.496 312 W HA 0.606 5.265 4.660 -0.002 0.000 0.327 312 W C 0.539 177.135 176.519 0.129 0.000 1.086 312 W CA -0.082 57.317 57.345 0.089 0.000 1.222 312 W CB 1.459 30.949 29.460 0.051 0.000 1.304 312 W HN 0.851 nan 8.180 nan 0.000 0.547 313 G N 1.582 110.615 108.800 0.388 0.000 2.796 313 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.571 313 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.571 313 G C -1.303 173.807 174.900 0.351 0.000 1.370 313 G CA -0.945 44.370 45.100 0.358 0.000 0.856 313 G HN 0.769 nan 8.290 nan 0.000 0.538 314 W N 1.205 122.600 121.300 0.158 0.000 2.238 314 W HA 0.527 5.186 4.660 -0.001 0.000 0.321 314 W C 0.833 177.402 176.519 0.084 0.000 1.293 314 W CA 1.777 59.196 57.345 0.124 0.000 1.204 314 W CB 0.639 30.159 29.460 0.100 0.000 1.167 314 W HN 2.358 nan 8.180 nan 0.000 0.553 315 G N 2.912 111.232 108.800 -0.799 0.000 2.692 315 G HA2 0.364 4.323 3.960 -0.001 0.000 0.686 315 G HA3 0.364 4.323 3.960 -0.001 0.000 0.686 315 G C 0.533 175.178 174.900 -0.425 0.000 1.243 315 G CA 0.013 44.538 45.100 -0.958 0.000 0.782 315 G HN 2.083 nan 8.290 nan 0.000 0.625 316 G N 0.238 108.779 108.800 -0.431 0.000 2.347 316 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.247 316 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.247 316 G C 1.463 176.076 174.900 -0.477 0.000 1.037 316 G CA 1.561 46.496 45.100 -0.275 0.000 0.622 316 G HN 2.278 nan 8.290 nan 0.000 0.521 317 E N 2.160 121.950 120.200 -0.682 0.000 2.110 317 E HA -0.176 4.173 4.350 -0.001 0.000 0.193 317 E C 1.845 178.066 176.600 -0.633 0.000 0.988 317 E CA 2.129 57.939 56.400 -0.984 0.000 0.804 317 E CB -0.742 28.548 29.700 -0.684 0.000 0.745 317 E HN 0.610 nan 8.360 nan 0.000 0.458 318 D N 1.271 121.403 120.400 -0.446 0.000 2.144 318 D HA -0.191 4.448 4.640 -0.001 0.000 0.200 318 D C 1.329 177.500 176.300 -0.215 0.000 0.978 318 D CA 1.107 54.912 54.000 -0.325 0.000 0.833 318 D CB -0.519 40.099 40.800 -0.302 0.000 0.961 318 D HN 0.179 nan 8.370 nan 0.000 0.470 319 D N 0.804 121.096 120.400 -0.181 0.000 2.183 319 D HA -0.145 4.495 4.640 -0.001 0.000 0.203 319 D C 1.716 177.975 176.300 -0.067 0.000 0.969 319 D CA 0.758 54.718 54.000 -0.067 0.000 0.842 319 D CB -0.166 40.634 40.800 -0.000 0.000 0.957 319 D HN 0.339 nan 8.370 nan 0.000 0.484 320 D N 1.042 121.324 120.400 -0.196 0.000 2.097 320 D HA -0.118 4.521 4.640 -0.001 0.000 0.195 320 D C 2.337 178.542 176.300 -0.159 0.000 0.989 320 D CA 0.548 54.455 54.000 -0.155 0.000 0.827 320 D CB 0.079 40.654 40.800 -0.374 0.000 0.966 320 D HN 0.182 nan 8.370 nan 0.000 0.456 321 I N 0.101 120.497 120.570 -0.291 0.000 2.226 321 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 321 I C 2.489 178.421 176.117 -0.307 0.000 1.100 321 I CA 0.939 62.036 61.300 -0.339 0.000 1.374 321 I CB -0.469 37.186 38.000 -0.575 0.000 1.057 321 I HN 0.102 nan 8.210 nan 0.000 0.413 322 Y N 2.259 122.313 120.300 -0.410 0.000 2.165 322 Y HA -0.312 4.237 4.550 -0.001 0.000 0.286 322 Y C 2.382 178.080 175.900 -0.338 0.000 1.155 322 Y CA 1.799 59.621 58.100 -0.464 0.000 1.164 322 Y CB -0.241 38.025 38.460 -0.324 0.000 0.978 322 Y HN 0.204 nan 8.280 nan 0.000 0.513 323 N N 0.436 119.121 118.700 -0.026 0.000 2.120 323 N HA -0.154 4.585 4.740 -0.001 0.000 0.188 323 N C 1.833 177.249 175.510 -0.156 0.000 1.024 323 N CA 1.630 54.600 53.050 -0.134 0.000 0.852 323 N CB -0.399 38.149 38.487 0.101 0.000 1.003 323 N HN 0.452 nan 8.380 nan 0.000 0.424 324 R N 0.629 121.106 120.500 -0.038 0.000 2.073 324 R HA -0.011 4.328 4.340 -0.001 0.000 0.234 324 R C 2.301 178.536 176.300 -0.108 0.000 1.134 324 R CA 0.828 56.939 56.100 0.019 0.000 0.952 324 R CB -0.541 29.732 30.300 -0.045 0.000 0.850 324 R HN 0.234 nan 8.270 nan 0.000 0.433 325 L N 0.312 121.366 121.223 -0.282 0.000 1.989 325 L HA -0.209 4.130 4.340 -0.001 0.000 0.211 325 L C 2.796 179.462 176.870 -0.340 0.000 1.071 325 L CA 1.515 56.155 54.840 -0.334 0.000 0.749 325 L CB -0.833 40.903 42.059 -0.537 0.000 0.890 325 L HN 0.250 nan 8.230 nan 0.000 0.431 326 A N 0.135 122.643 122.820 -0.519 0.000 1.865 326 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 326 A C 2.091 179.486 177.584 -0.315 0.000 1.191 326 A CA 1.627 53.368 52.037 -0.493 0.000 0.623 326 A CB -1.081 17.520 19.000 -0.665 0.000 0.826 326 A HN 0.359 nan 8.150 nan 0.000 0.444 327 F N -0.733 119.132 119.950 -0.142 0.000 2.408 327 F HA -0.098 4.429 4.527 -0.001 0.000 0.300 327 F C 2.051 177.800 175.800 -0.084 0.000 1.090 327 F CA 0.626 58.571 58.000 -0.091 0.000 1.427 327 F CB 0.145 39.102 39.000 -0.073 0.000 1.070 327 F HN 0.044 nan 8.300 nan 0.000 0.549 328 R N 0.247 120.775 120.500 0.047 0.000 2.466 328 R HA 0.231 4.570 4.340 -0.001 0.000 0.279 328 R C 1.278 177.564 176.300 -0.022 0.000 0.976 328 R CA 0.498 56.604 56.100 0.011 0.000 1.081 328 R CB -0.206 30.087 30.300 -0.013 0.000 1.215 328 R HN 0.300 nan 8.270 nan 0.000 0.546 329 G N 1.081 109.856 108.800 -0.042 0.000 2.162 329 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.260 329 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.260 329 G C 0.232 175.092 174.900 -0.068 0.000 0.976 329 G CA 0.413 45.484 45.100 -0.048 0.000 0.655 329 G HN 0.255 nan 8.290 nan 0.000 0.533 330 M N 0.824 120.359 119.600 -0.107 0.000 2.528 330 M HA 0.599 5.078 4.480 -0.001 0.000 0.318 330 M C 0.833 177.030 176.300 -0.173 0.000 1.195 330 M CA -0.138 55.097 55.300 -0.108 0.000 1.000 330 M CB 1.899 34.442 32.600 -0.096 0.000 1.615 330 M HN 0.436 nan 8.290 nan 0.000 0.469 331 S N 0.440 116.068 115.700 -0.121 0.000 2.798 331 S HA 0.804 5.274 4.470 -0.001 0.000 0.312 331 S C -0.711 173.833 174.600 -0.094 0.000 1.122 331 S CA -0.905 57.217 58.200 -0.129 0.000 0.949 331 S CB 1.491 64.656 63.200 -0.057 0.000 1.235 331 S HN 0.462 nan 8.310 nan 0.000 0.552 332 V N 1.606 121.499 119.914 -0.036 0.000 2.459 332 V HA 0.654 4.773 4.120 -0.001 0.000 0.295 332 V C 0.144 176.288 176.094 0.084 0.000 1.029 332 V CA -0.545 61.790 62.300 0.058 0.000 0.874 332 V CB 1.418 33.321 31.823 0.134 0.000 0.985 332 V HN 0.976 nan 8.190 nan 0.000 0.438 333 S N 5.881 121.638 115.700 0.095 0.000 2.578 333 S HA 0.777 5.246 4.470 -0.001 0.000 0.283 333 S C -0.436 174.151 174.600 -0.023 0.000 1.195 333 S CA -0.620 57.584 58.200 0.008 0.000 1.050 333 S CB 0.738 63.912 63.200 -0.044 0.000 1.012 333 S HN 0.747 nan 8.310 nan 0.000 0.511 334 R N 2.313 122.767 120.500 -0.077 0.000 2.668 334 R HA 0.505 4.844 4.340 -0.001 0.000 0.272 334 R C -2.695 173.528 176.300 -0.128 0.000 1.019 334 R CA -1.700 54.354 56.100 -0.077 0.000 0.894 334 R CB 1.829 32.149 30.300 0.033 0.000 1.228 334 R HN 0.533 nan 8.270 nan 0.000 0.460 335 P HA 0.046 nan 4.420 nan 0.000 0.276 335 P C -1.017 176.257 177.300 -0.043 0.000 1.261 335 P CA -0.533 62.510 63.100 -0.096 0.000 0.800 335 P CB 0.531 32.191 31.700 -0.066 0.000 1.066 336 N N -0.269 118.415 118.700 -0.027 0.000 2.444 336 N HA 0.036 4.775 4.740 -0.001 0.000 0.255 336 N C 1.000 176.510 175.510 -0.001 0.000 1.255 336 N CA -0.298 52.745 53.050 -0.011 0.000 0.933 336 N CB 0.717 39.195 38.487 -0.015 0.000 1.143 336 N HN 0.409 nan 8.380 nan 0.000 0.453 337 A N 1.563 124.390 122.820 0.013 0.000 2.076 337 A HA -0.085 4.234 4.320 -0.001 0.000 0.220 337 A C 2.088 179.680 177.584 0.013 0.000 1.160 337 A CA 1.106 53.161 52.037 0.030 0.000 0.653 337 A CB -0.579 18.449 19.000 0.046 0.000 0.801 337 A HN 0.545 nan 8.150 nan 0.000 0.455 338 V N 0.381 120.288 119.914 -0.013 0.000 2.323 338 V HA -0.210 3.909 4.120 -0.001 0.000 0.244 338 V C 2.347 178.419 176.094 -0.037 0.000 1.041 338 V CA 1.919 64.195 62.300 -0.040 0.000 1.025 338 V CB -0.681 31.112 31.823 -0.051 0.000 0.656 338 V HN 0.799 nan 8.190 nan 0.000 0.451 339 I N -1.077 119.481 120.570 -0.020 0.000 3.578 339 I HA 0.265 4.434 4.170 -0.001 0.000 0.295 339 I C 1.793 177.925 176.117 0.025 0.000 1.280 339 I CA 1.133 62.435 61.300 0.004 0.000 1.347 339 I CB -0.452 37.561 38.000 0.021 0.000 1.051 339 I HN 0.157 nan 8.210 nan 0.000 0.460 340 G N 1.294 110.107 108.800 0.021 0.000 3.141 340 G HA2 0.142 4.101 3.960 -0.001 0.000 0.218 340 G HA3 0.142 4.101 3.960 -0.001 0.000 0.218 340 G C 0.396 175.336 174.900 0.066 0.000 1.170 340 G CA -0.468 44.650 45.100 0.030 0.000 0.769 340 G HN 0.281 nan 8.290 nan 0.000 0.546 341 K N 1.110 121.553 120.400 0.073 0.000 2.489 341 K HA 0.313 4.632 4.320 -0.001 0.000 0.278 341 K C -0.357 176.337 176.600 0.156 0.000 1.000 341 K CA 0.602 56.984 56.287 0.157 0.000 1.012 341 K CB 0.576 33.089 32.500 0.021 0.000 0.903 341 K HN 0.011 nan 8.250 nan 0.000 0.485 342 T N 2.910 117.598 114.554 0.224 0.000 2.893 342 T HA 0.328 4.677 4.350 -0.001 0.000 0.293 342 T C -0.558 174.236 174.700 0.156 0.000 1.027 342 T CA -0.895 61.295 62.100 0.150 0.000 0.988 342 T CB 1.418 70.358 68.868 0.119 0.000 1.043 342 T HN 0.374 nan 8.240 nan 0.000 0.461 343 R N 1.649 122.220 120.500 0.120 0.000 2.407 343 R HA 0.370 4.710 4.340 -0.001 0.000 0.303 343 R C -0.565 175.859 176.300 0.206 0.000 0.981 343 R CA -0.710 55.471 56.100 0.136 0.000 0.905 343 R CB 1.197 31.534 30.300 0.062 0.000 1.099 343 R HN 0.668 nan 8.270 nan 0.000 0.459 344 H N 3.838 122.940 119.070 0.053 0.000 2.472 344 H HA 0.313 4.868 4.556 -0.001 0.000 0.338 344 H C -0.496 174.786 175.328 -0.076 0.000 1.133 344 H CA -0.709 55.325 56.048 -0.024 0.000 1.216 344 H CB 1.203 30.899 29.762 -0.110 0.000 1.497 344 H HN 0.482 nan 8.280 nan 0.000 0.500 345 I N 5.936 125.994 120.570 -0.853 0.000 2.308 345 I HA 0.121 4.290 4.170 -0.001 0.000 0.293 345 I C 0.330 176.008 176.117 -0.731 0.000 1.078 345 I CA -0.688 59.998 61.300 -1.023 0.000 1.292 345 I CB 0.149 37.262 38.000 -1.477 0.000 1.423 345 I HN 0.267 nan 8.210 nan 0.000 0.493 346 R N 5.215 125.532 120.500 -0.306 0.000 2.570 346 R HA 0.230 4.569 4.340 -0.001 0.000 0.277 346 R C -0.337 175.923 176.300 -0.068 0.000 1.039 346 R CA -0.011 56.005 56.100 -0.141 0.000 1.065 346 R CB -0.122 30.148 30.300 -0.050 0.000 0.964 346 R HN 0.747 nan 8.270 nan 0.000 0.428 347 H N -3.239 115.831 119.070 -0.000 0.000 3.014 347 H HA 0.433 4.988 4.556 -0.001 0.000 0.337 347 H C -0.949 174.388 175.328 0.014 0.000 1.320 347 H CA -0.981 55.086 56.048 0.031 0.000 1.128 347 H CB 0.466 30.304 29.762 0.127 0.000 1.862 347 H HN 0.502 nan 8.280 nan 0.000 0.536 348 S N 0.571 116.339 115.700 0.113 0.000 2.617 348 S HA 0.315 4.784 4.470 -0.001 0.000 0.269 348 S C 0.405 175.080 174.600 0.126 0.000 1.292 348 S CA -1.035 57.189 58.200 0.040 0.000 1.010 348 S CB 1.217 64.427 63.200 0.017 0.000 0.944 348 S HN 0.841 nan 8.310 nan 0.000 0.536 349 R N 1.244 121.755 120.500 0.018 0.000 2.538 349 R HA 0.113 4.452 4.340 -0.001 0.000 0.282 349 R C -1.035 175.271 176.300 0.009 0.000 1.009 349 R CA 0.313 56.416 56.100 0.005 0.000 1.063 349 R CB -0.970 29.276 30.300 -0.090 0.000 0.945 349 R HN 0.747 nan 8.270 nan 0.000 0.414 350 D N 2.283 122.679 120.400 -0.007 0.000 2.357 350 D HA 0.127 4.766 4.640 -0.001 0.000 0.242 350 D C -0.357 175.926 176.300 -0.029 0.000 1.153 350 D CA 0.030 53.995 54.000 -0.058 0.000 0.918 350 D CB 0.541 41.250 40.800 -0.151 0.000 1.181 350 D HN 0.302 nan 8.370 nan 0.000 0.435 351 K N 1.017 121.403 120.400 -0.024 0.000 2.218 351 K HA 0.140 4.459 4.320 -0.001 0.000 0.276 351 K C -0.268 176.353 176.600 0.036 0.000 1.022 351 K CA -0.384 55.907 56.287 0.007 0.000 0.946 351 K CB 0.471 32.975 32.500 0.006 0.000 1.000 351 K HN 0.259 nan 8.250 nan 0.000 0.468 352 K N 0.965 121.407 120.400 0.069 0.000 3.423 352 K HA -0.213 4.106 4.320 -0.001 0.000 0.306 352 K C -0.728 175.985 176.600 0.189 0.000 1.331 352 K CA 1.007 57.368 56.287 0.124 0.000 0.905 352 K CB -2.111 30.470 32.500 0.134 0.000 1.332 352 K HN 0.748 nan 8.250 nan 0.000 0.473 353 N N 0.996 119.788 118.700 0.153 0.000 2.628 353 N HA 0.105 4.844 4.740 -0.001 0.000 0.299 353 N C -1.108 174.518 175.510 0.193 0.000 1.834 353 N CA -0.188 52.995 53.050 0.222 0.000 0.871 353 N CB 0.671 39.247 38.487 0.148 0.000 1.377 353 N HN 0.092 nan 8.380 nan 0.000 0.493 354 E N 0.399 120.695 120.200 0.159 0.000 2.373 354 E HA 0.326 4.675 4.350 -0.001 0.000 0.263 354 E C -2.289 174.429 176.600 0.197 0.000 1.073 354 E CA -1.677 54.788 56.400 0.108 0.000 0.894 354 E CB 0.310 30.055 29.700 0.076 0.000 1.008 354 E HN 0.233 nan 8.360 nan 0.000 0.420 355 P HA -0.132 nan 4.420 nan 0.000 0.261 355 P C -0.648 176.806 177.300 0.257 0.000 1.173 355 P CA 0.259 63.554 63.100 0.325 0.000 0.760 355 P CB 0.300 32.114 31.700 0.189 0.000 0.783 356 N N 5.319 124.181 118.700 0.270 0.000 2.405 356 N HA 0.061 4.800 4.740 -0.001 0.000 0.260 356 N C -1.602 173.967 175.510 0.099 0.000 1.152 356 N CA -1.973 51.178 53.050 0.167 0.000 0.948 356 N CB 0.125 38.703 38.487 0.152 0.000 1.111 356 N HN 0.179 nan 8.380 nan 0.000 0.485 357 P HA -0.113 nan 4.420 nan 0.000 0.219 357 P C 0.406 177.750 177.300 0.075 0.000 1.146 357 P CA 1.371 64.525 63.100 0.090 0.000 0.808 357 P CB 0.297 32.046 31.700 0.081 0.000 0.779 358 Q N -1.019 118.808 119.800 0.045 0.000 2.360 358 Q HA 0.030 4.369 4.340 -0.001 0.000 0.202 358 Q C 2.131 178.125 176.000 -0.009 0.000 0.915 358 Q CA -0.054 55.766 55.803 0.027 0.000 0.943 358 Q CB -0.203 28.533 28.738 -0.004 0.000 1.064 358 Q HN 0.378 nan 8.270 nan 0.000 0.511 359 R N 0.381 120.840 120.500 -0.070 0.000 2.103 359 R HA -0.178 4.162 4.340 -0.001 0.000 0.242 359 R C 1.383 177.607 176.300 -0.126 0.000 1.142 359 R CA 1.766 57.790 56.100 -0.126 0.000 0.960 359 R CB -0.811 29.334 30.300 -0.259 0.000 0.858 359 R HN 0.181 nan 8.270 nan 0.000 0.439 360 F N 1.657 121.672 119.950 0.107 0.000 2.293 360 F HA -0.098 4.428 4.527 -0.001 0.000 0.300 360 F C 2.120 177.968 175.800 0.081 0.000 1.086 360 F CA 0.912 58.961 58.000 0.082 0.000 1.375 360 F CB -0.100 38.934 39.000 0.056 0.000 1.045 360 F HN 0.057 nan 8.300 nan 0.000 0.516 361 D N 0.177 120.717 120.400 0.232 0.000 2.103 361 D HA -0.083 4.556 4.640 -0.001 0.000 0.199 361 D C 2.286 178.740 176.300 0.258 0.000 0.978 361 D CA 0.926 55.057 54.000 0.218 0.000 0.829 361 D CB -0.264 40.637 40.800 0.168 0.000 0.981 361 D HN 0.256 nan 8.370 nan 0.000 0.464 362 R N 0.433 121.024 120.500 0.150 0.000 2.091 362 R HA -0.059 4.280 4.340 -0.001 0.000 0.238 362 R C 2.517 178.963 176.300 0.244 0.000 1.136 362 R CA 0.686 56.856 56.100 0.116 0.000 0.959 362 R CB -0.399 29.739 30.300 -0.269 0.000 0.856 362 R HN 0.228 nan 8.270 nan 0.000 0.437 363 I N 1.020 121.743 120.570 0.255 0.000 2.454 363 I HA -0.229 3.940 4.170 -0.001 0.000 0.254 363 I C 2.328 178.530 176.117 0.141 0.000 1.156 363 I CA 1.067 62.503 61.300 0.227 0.000 1.433 363 I CB -0.186 37.930 38.000 0.194 0.000 1.082 363 I HN 0.194 nan 8.210 nan 0.000 0.432 364 A N -0.737 122.112 122.820 0.048 0.000 2.167 364 A HA -0.107 4.212 4.320 -0.001 0.000 0.214 364 A C 1.378 178.731 177.584 -0.384 0.000 1.151 364 A CA 1.059 52.992 52.037 -0.174 0.000 0.735 364 A CB -0.758 18.062 19.000 -0.300 0.000 0.802 364 A HN 0.534 nan 8.150 nan 0.000 0.467 365 H N -2.154 116.972 119.070 0.094 0.000 2.674 365 H HA 0.150 4.705 4.556 -0.001 0.000 0.274 365 H C 1.613 176.955 175.328 0.024 0.000 1.121 365 H CA 0.523 56.596 56.048 0.041 0.000 1.132 365 H CB 0.276 30.047 29.762 0.016 0.000 1.606 365 H HN 0.288 nan 8.280 nan 0.000 0.558 366 T N 0.570 115.220 114.554 0.160 0.000 2.653 366 T HA -0.285 4.065 4.350 -0.001 0.000 0.268 366 T C 1.967 176.634 174.700 -0.056 0.000 1.035 366 T CA 1.808 63.994 62.100 0.145 0.000 1.154 366 T CB 0.029 69.070 68.868 0.289 0.000 0.862 366 T HN 0.394 nan 8.240 nan 0.000 0.441 367 K N 0.727 120.892 120.400 -0.391 0.000 2.113 367 K HA -0.202 4.117 4.320 -0.001 0.000 0.208 367 K C 2.157 178.540 176.600 -0.362 0.000 1.047 367 K CA 1.691 57.457 56.287 -0.869 0.000 0.928 367 K CB 0.010 31.688 32.500 -1.369 0.000 0.716 367 K HN 0.521 nan 8.250 nan 0.000 0.446 368 E N -0.725 119.366 120.200 -0.183 0.000 2.021 368 E HA -0.109 4.240 4.350 -0.001 0.000 0.189 368 E C 2.007 178.575 176.600 -0.054 0.000 0.980 368 E CA 1.650 57.996 56.400 -0.089 0.000 0.803 368 E CB -0.282 29.407 29.700 -0.019 0.000 0.766 368 E HN 0.424 nan 8.360 nan 0.000 0.449 369 T N 0.625 115.173 114.554 -0.010 0.000 2.929 369 T HA -0.178 4.171 4.350 -0.001 0.000 0.271 369 T C 2.052 176.752 174.700 -0.000 0.000 1.085 369 T CA 1.372 63.475 62.100 0.005 0.000 1.125 369 T CB -0.464 68.428 68.868 0.041 0.000 0.874 369 T HN 0.265 nan 8.240 nan 0.000 0.494 370 M N 0.334 119.925 119.600 -0.014 0.000 2.374 370 M HA 0.186 4.666 4.480 -0.001 0.000 0.264 370 M C 1.866 178.139 176.300 -0.045 0.000 1.067 370 M CA 1.338 56.624 55.300 -0.023 0.000 1.103 370 M CB -0.855 31.731 32.600 -0.024 0.000 1.402 370 M HN 0.167 nan 8.290 nan 0.000 0.444 371 L N 0.846 122.039 121.223 -0.051 0.000 2.156 371 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 371 L C 2.254 179.103 176.870 -0.036 0.000 1.095 371 L CA 1.268 56.078 54.840 -0.049 0.000 0.770 371 L CB -0.429 41.598 42.059 -0.053 0.000 0.914 371 L HN 0.585 nan 8.230 nan 0.000 0.439 372 S N -3.252 112.432 115.700 -0.026 0.000 2.650 372 S HA 0.154 4.623 4.470 -0.001 0.000 0.240 372 S C -0.079 174.517 174.600 -0.006 0.000 1.007 372 S CA -0.540 57.651 58.200 -0.016 0.000 0.984 372 S CB 0.168 63.360 63.200 -0.014 0.000 0.910 372 S HN 0.261 nan 8.310 nan 0.000 0.509 373 D N -0.237 120.158 120.400 -0.008 0.000 2.479 373 D HA 0.634 5.274 4.640 -0.001 0.000 0.246 373 D C 0.076 176.367 176.300 -0.016 0.000 1.336 373 D CA 0.315 54.318 54.000 0.005 0.000 0.967 373 D CB 0.987 41.803 40.800 0.027 0.000 1.275 373 D HN 0.338 nan 8.370 nan 0.000 0.577 374 G N 1.931 110.712 108.800 -0.031 0.000 2.441 374 G HA2 0.001 3.960 3.960 -0.001 0.000 0.225 374 G HA3 0.001 3.960 3.960 -0.001 0.000 0.225 374 G C 0.512 175.369 174.900 -0.073 0.000 1.200 374 G CA -0.404 44.646 45.100 -0.083 0.000 0.947 374 G HN 0.370 nan 8.290 nan 0.000 0.484 375 L N 1.203 122.350 121.223 -0.126 0.000 2.043 375 L HA -0.124 4.215 4.340 -0.001 0.000 0.212 375 L C 2.733 179.606 176.870 0.005 0.000 1.075 375 L CA 2.168 56.979 54.840 -0.049 0.000 0.752 375 L CB -0.504 41.513 42.059 -0.071 0.000 0.891 375 L HN 0.710 nan 8.230 nan 0.000 0.432 376 N N -0.734 117.956 118.700 -0.017 0.000 2.609 376 N HA -0.146 4.593 4.740 -0.001 0.000 0.190 376 N C 1.131 176.652 175.510 0.017 0.000 1.157 376 N CA 1.229 54.282 53.050 0.004 0.000 0.918 376 N CB -0.305 38.176 38.487 -0.010 0.000 0.978 376 N HN 0.391 nan 8.380 nan 0.000 0.448 377 S N -1.832 113.882 115.700 0.023 0.000 2.847 377 S HA 0.235 4.704 4.470 -0.001 0.000 0.254 377 S C 0.010 174.649 174.600 0.065 0.000 1.039 377 S CA -0.832 57.391 58.200 0.038 0.000 1.113 377 S CB -0.369 62.848 63.200 0.029 0.000 1.092 377 S HN 0.143 nan 8.310 nan 0.000 0.620 378 L N 4.264 125.536 121.223 0.081 0.000 2.410 378 L HA 0.588 4.928 4.340 -0.001 0.000 0.273 378 L C -0.159 176.827 176.870 0.195 0.000 1.144 378 L CA 1.074 55.997 54.840 0.138 0.000 0.863 378 L CB 0.499 42.652 42.059 0.155 0.000 1.140 378 L HN 0.473 nan 8.230 nan 0.000 0.463 379 T N 2.774 117.465 114.554 0.230 0.000 2.916 379 T HA 0.768 5.117 4.350 -0.001 0.000 0.298 379 T C -0.849 174.042 174.700 0.318 0.000 1.031 379 T CA -0.496 61.719 62.100 0.191 0.000 0.993 379 T CB 1.425 70.356 68.868 0.105 0.000 1.045 379 T HN 0.760 nan 8.240 nan 0.000 0.454 380 Y N -0.377 119.957 120.300 0.057 0.000 2.774 380 Y HA 0.683 5.232 4.550 -0.001 0.000 0.346 380 Y C -2.053 173.880 175.900 0.055 0.000 1.222 380 Y CA -1.696 56.441 58.100 0.062 0.000 1.088 380 Y CB 1.287 39.782 38.460 0.058 0.000 1.354 380 Y HN 0.722 nan 8.280 nan 0.000 0.455 381 M N 2.903 122.567 119.600 0.108 0.000 2.259 381 M HA 0.533 5.012 4.480 -0.001 0.000 0.304 381 M C -1.380 175.008 176.300 0.147 0.000 1.019 381 M CA -1.146 54.163 55.300 0.016 0.000 0.922 381 M CB 2.311 34.928 32.600 0.029 0.000 1.600 381 M HN 0.507 nan 8.290 nan 0.000 0.433 382 V N 4.725 124.710 119.914 0.119 0.000 2.508 382 V HA 0.112 4.231 4.120 -0.001 0.000 0.281 382 V C 1.009 177.165 176.094 0.104 0.000 1.041 382 V CA 0.145 62.545 62.300 0.167 0.000 1.016 382 V CB 0.830 32.747 31.823 0.157 0.000 0.984 382 V HN 0.860 nan 8.190 nan 0.000 0.478 383 L N 3.157 124.445 121.223 0.108 0.000 2.515 383 L HA 0.450 4.789 4.340 -0.001 0.000 0.223 383 L C 0.794 177.706 176.870 0.069 0.000 1.079 383 L CA 0.483 55.371 54.840 0.081 0.000 0.857 383 L CB 0.293 42.404 42.059 0.086 0.000 1.050 383 L HN 0.739 nan 8.230 nan 0.000 0.476 384 E N 0.098 120.344 120.200 0.077 0.000 2.478 384 E HA 0.311 4.660 4.350 -0.001 0.000 0.293 384 E C -1.898 174.737 176.600 0.059 0.000 1.011 384 E CA -0.323 56.111 56.400 0.057 0.000 0.834 384 E CB 2.589 32.320 29.700 0.052 0.000 1.226 384 E HN -0.236 nan 8.360 nan 0.000 0.419 385 V N 3.747 123.681 119.914 0.033 0.000 2.448 385 V HA 0.402 4.521 4.120 -0.001 0.000 0.295 385 V C -0.605 175.463 176.094 -0.042 0.000 1.025 385 V CA -0.601 61.715 62.300 0.026 0.000 0.859 385 V CB 1.644 33.492 31.823 0.041 0.000 0.988 385 V HN 0.603 nan 8.190 nan 0.000 0.431 386 Q N 4.581 124.333 119.800 -0.081 0.000 2.325 386 Q HA 0.566 4.905 4.340 -0.001 0.000 0.270 386 Q C -0.967 174.842 176.000 -0.319 0.000 1.020 386 Q CA -0.889 54.760 55.803 -0.257 0.000 0.785 386 Q CB 2.573 31.110 28.738 -0.336 0.000 1.259 386 Q HN 0.499 nan 8.270 nan 0.000 0.452 387 R N 2.668 122.950 120.500 -0.363 0.000 2.265 387 R HA 0.395 4.734 4.340 -0.001 0.000 0.328 387 R C -1.021 175.035 176.300 -0.407 0.000 0.969 387 R CA -0.266 55.660 56.100 -0.291 0.000 0.832 387 R CB 0.467 30.663 30.300 -0.173 0.000 1.139 387 R HN 0.614 nan 8.270 nan 0.000 0.457 388 Y N 2.259 122.361 120.300 -0.331 0.000 2.602 388 Y HA 0.270 4.820 4.550 -0.001 0.000 0.330 388 Y C -1.187 174.548 175.900 -0.276 0.000 1.114 388 Y CA -2.387 55.487 58.100 -0.377 0.000 1.182 388 Y CB 1.607 39.623 38.460 -0.740 0.000 1.305 388 Y HN 0.333 nan 8.280 nan 0.000 0.502 389 P HA -0.142 nan 4.420 nan 0.000 0.215 389 P C 0.913 178.191 177.300 -0.037 0.000 1.153 389 P CA 1.733 64.816 63.100 -0.029 0.000 0.853 389 P CB 0.298 31.987 31.700 -0.019 0.000 0.788 390 L N -3.709 117.513 121.223 -0.001 0.000 2.554 390 L HA 0.171 4.510 4.340 -0.001 0.000 0.225 390 L C 0.317 177.451 176.870 0.440 0.000 1.104 390 L CA -0.185 54.758 54.840 0.171 0.000 0.866 390 L CB -0.126 42.111 42.059 0.296 0.000 1.047 390 L HN 0.092 nan 8.230 nan 0.000 0.468 391 Y N -4.618 115.776 120.300 0.157 0.000 2.774 391 Y HA 0.442 4.991 4.550 -0.001 0.000 0.346 391 Y C -0.942 174.977 175.900 0.032 0.000 1.222 391 Y CA -1.401 56.749 58.100 0.084 0.000 1.088 391 Y CB 0.596 39.102 38.460 0.076 0.000 1.354 391 Y HN -0.368 nan 8.280 nan 0.000 0.455 392 T N 2.647 117.223 114.554 0.037 0.000 2.794 392 T HA 0.415 4.765 4.350 -0.001 0.000 0.280 392 T C -1.125 173.678 174.700 0.172 0.000 0.987 392 T CA -0.807 61.269 62.100 -0.040 0.000 0.993 392 T CB 0.909 69.632 68.868 -0.242 0.000 0.939 392 T HN 0.625 nan 8.240 nan 0.000 0.449 393 K N 4.378 124.884 120.400 0.177 0.000 2.394 393 K HA 0.525 4.845 4.320 -0.001 0.000 0.260 393 K C -1.120 175.553 176.600 0.123 0.000 0.967 393 K CA -0.625 55.777 56.287 0.190 0.000 0.855 393 K CB 0.667 33.337 32.500 0.284 0.000 1.101 393 K HN 0.559 nan 8.250 nan 0.000 0.433 394 I N 3.866 124.516 120.570 0.134 0.000 2.328 394 I HA 0.156 4.325 4.170 -0.001 0.000 0.287 394 I C -0.225 175.969 176.117 0.128 0.000 1.012 394 I CA -0.684 60.696 61.300 0.133 0.000 1.195 394 I CB 1.918 40.013 38.000 0.158 0.000 1.350 394 I HN 0.501 nan 8.210 nan 0.000 0.464 395 T N 6.549 121.179 114.554 0.125 0.000 2.743 395 T HA 0.465 4.814 4.350 -0.001 0.000 0.293 395 T C -0.022 174.762 174.700 0.141 0.000 0.945 395 T CA -0.453 61.729 62.100 0.136 0.000 1.030 395 T CB 1.048 69.994 68.868 0.130 0.000 0.912 395 T HN 0.431 nan 8.240 nan 0.000 0.483 396 V N 0.522 120.523 119.914 0.145 0.000 2.914 396 V HA 0.679 4.798 4.120 -0.001 0.000 0.314 396 V C -0.811 175.379 176.094 0.160 0.000 1.084 396 V CA -1.202 61.201 62.300 0.172 0.000 0.963 396 V CB 2.327 34.260 31.823 0.184 0.000 1.025 396 V HN 0.663 nan 8.190 nan 0.000 0.432 397 D N 2.751 123.258 120.400 0.177 0.000 2.359 397 D HA 0.389 5.029 4.640 -0.001 0.000 0.230 397 D C 0.613 177.032 176.300 0.197 0.000 1.118 397 D CA -0.438 53.658 54.000 0.159 0.000 0.844 397 D CB 1.531 42.408 40.800 0.128 0.000 1.059 397 D HN 0.792 nan 8.370 nan 0.000 0.493 398 I N 1.123 121.811 120.570 0.195 0.000 3.941 398 I HA 0.467 4.637 4.170 -0.001 0.000 0.335 398 I C 0.942 177.254 176.117 0.325 0.000 1.402 398 I CA -0.342 61.095 61.300 0.227 0.000 1.112 398 I CB 0.018 38.085 38.000 0.112 0.000 1.043 398 I HN 0.451 nan 8.210 nan 0.000 0.395 399 G N 1.996 110.949 108.800 0.255 0.000 2.632 399 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.224 399 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.224 399 G C -0.161 174.820 174.900 0.134 0.000 1.341 399 G CA -0.134 45.087 45.100 0.201 0.000 0.880 399 G HN 0.732 nan 8.290 nan 0.000 0.566 400 T N -1.875 112.591 114.554 -0.146 0.000 2.907 400 T HA 0.740 5.090 4.350 -0.001 0.000 0.290 400 T C -3.156 170.869 174.700 -1.125 0.000 1.066 400 T CA -1.352 60.397 62.100 -0.586 0.000 1.012 400 T CB 2.226 70.907 68.868 -0.312 0.000 1.184 400 T HN 0.550 nan 8.240 nan 0.000 0.522 401 P HA 0.187 nan 4.420 nan 0.000 0.258 401 P C -0.254 176.691 177.300 -0.593 0.000 1.187 401 P CA 0.150 62.370 63.100 -1.467 0.000 0.767 401 P CB 0.114 31.276 31.700 -0.897 0.000 0.770 402 S N 0.000 115.501 115.700 -0.332 0.000 2.498 402 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 402 S CA 0.000 58.130 58.200 -0.116 0.000 1.107 402 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517