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 1nkh_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 KCRMIRHSRD 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 0.000 176.864 176.870 -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 42.053 42.059 -0.010 0.000 0.961 132 T N 0.919 115.467 114.554 -0.009 0.000 2.744 132 T HA 0.809 5.165 4.350 0.010 0.000 0.291 132 T C 0.451 175.145 174.700 -0.010 0.000 0.957 132 T CA 0.248 62.343 62.100 -0.007 0.000 1.002 132 T CB 1.851 70.717 68.868 -0.003 0.000 0.919 132 T HN 0.449 nan 8.240 nan 0.000 0.468 133 A N 2.899 125.711 122.820 -0.014 0.000 2.546 133 A HA 0.360 4.686 4.320 0.010 0.000 0.243 133 A C 0.985 178.558 177.584 -0.019 0.000 1.063 133 A CA -0.708 51.315 52.037 -0.024 0.000 0.757 133 A CB -0.744 18.239 19.000 -0.029 0.000 0.991 133 A HN 1.081 nan 8.150 nan 0.000 0.503 134 c N 4.281 122.867 118.600 -0.024 0.000 2.702 134 c HA 0.309 4.885 4.570 0.010 0.000 0.411 134 c C -1.221 172.865 174.090 -0.008 0.000 1.286 134 c CA -0.419 55.905 56.329 -0.008 0.000 1.979 134 c CB -0.570 41.938 42.510 -0.003 0.000 2.728 134 c HN 0.784 nan 8.230 nan 0.000 0.652 135 P HA 0.111 nan 4.420 nan 0.000 0.275 135 P C 0.540 177.858 177.300 0.031 0.000 1.227 135 P CA 0.156 63.267 63.100 0.020 0.000 0.781 135 P CB 0.519 32.236 31.700 0.027 0.000 0.906 136 E N 0.828 121.049 120.200 0.035 0.000 2.187 136 E HA -0.199 4.157 4.350 0.010 0.000 0.199 136 E C 0.567 177.218 176.600 0.085 0.000 1.004 136 E CA 1.517 57.951 56.400 0.057 0.000 0.813 136 E CB 0.201 29.933 29.700 0.054 0.000 0.736 136 E HN 0.643 nan 8.360 nan 0.000 0.468 137 E N 0.209 120.454 120.200 0.075 0.000 2.266 137 E HA 0.241 4.597 4.350 0.010 0.000 0.268 137 E C -1.252 175.386 176.600 0.064 0.000 0.879 137 E CA -0.435 56.018 56.400 0.087 0.000 0.762 137 E CB 1.833 31.595 29.700 0.103 0.000 1.199 137 E HN -0.132 nan 8.360 nan 0.000 0.422 138 S N 3.913 119.642 115.700 0.049 0.000 2.523 138 S HA 0.269 4.745 4.470 0.010 0.000 0.275 138 S C -1.546 173.060 174.600 0.009 0.000 1.281 138 S CA -1.376 56.839 58.200 0.025 0.000 1.050 138 S CB 0.953 64.157 63.200 0.008 0.000 0.937 138 S HN 0.531 nan 8.310 nan 0.000 0.492 139 P HA 0.049 nan 4.420 nan 0.000 0.241 139 P C 0.911 178.208 177.300 -0.005 0.000 1.191 139 P CA 0.493 63.600 63.100 0.012 0.000 0.771 139 P CB 0.075 31.785 31.700 0.017 0.000 0.929 140 L N -1.613 119.599 121.223 -0.019 0.000 2.446 140 L HA 0.067 4.413 4.340 0.010 0.000 0.219 140 L C 0.944 177.773 176.870 -0.069 0.000 1.116 140 L CA -0.325 54.494 54.840 -0.034 0.000 0.844 140 L CB -0.671 41.370 42.059 -0.030 0.000 0.970 140 L HN -0.083 nan 8.230 nan 0.000 0.457 141 L N 0.014 121.174 121.223 -0.105 0.000 2.554 141 L HA -0.123 4.223 4.340 0.010 0.000 0.293 141 L C 1.057 177.844 176.870 -0.138 0.000 1.252 141 L CA 0.856 55.580 54.840 -0.193 0.000 0.862 141 L CB 0.509 42.332 42.059 -0.393 0.000 1.113 141 L HN -0.159 nan 8.230 nan 0.000 0.510 142 V N 1.014 120.844 119.914 -0.140 0.000 3.556 142 V HA 0.449 4.575 4.120 0.010 0.000 0.287 142 V C 1.036 177.112 176.094 -0.030 0.000 1.422 142 V CA 0.690 62.949 62.300 -0.069 0.000 1.038 142 V CB -0.154 31.629 31.823 -0.067 0.000 0.850 142 V HN 1.170 nan 8.190 nan 0.000 0.437 143 G N 1.932 110.710 108.800 -0.036 0.000 2.512 143 G HA2 -0.170 3.796 3.960 0.010 0.000 0.240 143 G HA3 -0.170 3.796 3.960 0.010 0.000 0.240 143 G C -2.549 172.370 174.900 0.031 0.000 1.246 143 G CA -0.181 44.984 45.100 0.108 0.000 0.919 143 G HN 0.311 nan 8.290 nan 0.000 0.577 144 P HA 0.409 nan 4.420 nan 0.000 0.271 144 P C -0.319 176.954 177.300 -0.044 0.000 1.218 144 P CA 0.481 63.567 63.100 -0.024 0.000 0.780 144 P CB 0.648 32.326 31.700 -0.037 0.000 0.901 145 M N 1.587 121.147 119.600 -0.067 0.000 2.658 145 M HA 0.403 4.889 4.480 0.010 0.000 0.295 145 M C -0.530 175.713 176.300 -0.093 0.000 1.248 145 M CA -1.255 54.001 55.300 -0.074 0.000 0.843 145 M CB 1.769 34.316 32.600 -0.088 0.000 1.749 145 M HN 0.071 nan 8.290 nan 0.000 0.464 146 L N 2.648 123.825 121.223 -0.076 0.000 2.276 146 L HA 0.491 4.837 4.340 0.010 0.000 0.286 146 L C -1.179 175.595 176.870 -0.161 0.000 1.061 146 L CA -0.046 54.739 54.840 -0.091 0.000 0.807 146 L CB 0.641 42.675 42.059 -0.042 0.000 1.177 146 L HN 0.425 nan 8.230 nan 0.000 0.429 147 I N 5.203 125.600 120.570 -0.287 0.000 2.411 147 I HA 0.379 4.555 4.170 0.010 0.000 0.284 147 I C -0.204 175.529 176.117 -0.641 0.000 1.012 147 I CA -0.442 60.500 61.300 -0.596 0.000 1.119 147 I CB 1.185 38.765 38.000 -0.699 0.000 1.261 147 I HN 0.668 nan 8.210 nan 0.000 0.448 148 E N 5.116 124.962 120.200 -0.590 0.000 2.343 148 E HA 0.569 4.925 4.350 0.010 0.000 0.270 148 E C -1.536 174.626 176.600 -0.729 0.000 0.895 148 E CA -0.695 55.355 56.400 -0.583 0.000 0.767 148 E CB 2.165 31.743 29.700 -0.203 0.000 1.248 148 E HN 0.304 nan 8.360 nan 0.000 0.440 149 F N 1.756 121.603 119.950 -0.170 0.000 2.798 149 F HA 0.314 4.847 4.527 0.010 0.000 0.333 149 F C 0.588 176.303 175.800 -0.142 0.000 1.324 149 F CA -0.574 57.171 58.000 -0.426 0.000 1.183 149 F CB 0.141 38.823 39.000 -0.530 0.000 1.132 149 F HN 0.330 nan 8.300 nan 0.000 0.521 150 N N 0.644 119.403 118.700 0.098 0.000 2.638 150 N HA 0.189 4.935 4.740 0.010 0.000 0.220 150 N C 0.660 176.277 175.510 0.178 0.000 1.031 150 N CA 0.126 53.259 53.050 0.138 0.000 1.062 150 N CB 0.138 38.668 38.487 0.071 0.000 1.406 150 N HN 0.160 nan 8.380 nan 0.000 0.495 151 I N 4.066 124.709 120.570 0.122 0.000 2.872 151 I HA -0.010 4.166 4.170 0.010 0.000 0.287 151 I C -2.042 174.132 176.117 0.096 0.000 1.197 151 I CA -0.888 60.456 61.300 0.074 0.000 1.390 151 I CB -0.289 37.719 38.000 0.013 0.000 1.400 151 I HN -0.077 nan 8.210 nan 0.000 0.544 152 P HA 0.019 nan 4.420 nan 0.000 0.266 152 P C -0.392 176.802 177.300 -0.177 0.000 1.195 152 P CA -0.167 62.909 63.100 -0.040 0.000 0.768 152 P CB 0.747 32.431 31.700 -0.027 0.000 0.838 153 V N 1.270 120.984 119.914 -0.334 0.000 2.716 153 V HA 0.501 4.627 4.120 0.010 0.000 0.304 153 V C -0.520 175.443 176.094 -0.218 0.000 1.053 153 V CA -0.431 61.647 62.300 -0.369 0.000 0.984 153 V CB 1.767 33.269 31.823 -0.534 0.000 1.021 153 V HN 0.426 nan 8.190 nan 0.000 0.467 154 D N 3.924 124.228 120.400 -0.161 0.000 2.454 154 D HA 0.299 4.945 4.640 0.010 0.000 0.247 154 D C 1.078 177.346 176.300 -0.053 0.000 1.129 154 D CA -0.340 53.607 54.000 -0.089 0.000 0.877 154 D CB 1.506 42.266 40.800 -0.065 0.000 1.082 154 D HN 0.666 nan 8.370 nan 0.000 0.537 155 L N 2.677 123.876 121.223 -0.041 0.000 2.137 155 L HA -0.229 4.118 4.340 0.010 0.000 0.213 155 L C 2.307 179.174 176.870 -0.005 0.000 1.085 155 L CA 1.029 55.866 54.840 -0.004 0.000 0.760 155 L CB -0.185 41.869 42.059 -0.007 0.000 0.893 155 L HN 0.288 nan 8.230 nan 0.000 0.434 156 K N -0.435 119.955 120.400 -0.017 0.000 2.097 156 K HA -0.122 4.204 4.320 0.010 0.000 0.205 156 K C 2.006 178.601 176.600 -0.008 0.000 1.050 156 K CA 0.867 57.146 56.287 -0.013 0.000 0.938 156 K CB -0.375 32.116 32.500 -0.015 0.000 0.718 156 K HN 0.192 nan 8.250 nan 0.000 0.442 157 L N 1.183 122.401 121.223 -0.008 0.000 2.093 157 L HA -0.094 4.252 4.340 0.010 0.000 0.208 157 L C 2.188 179.073 176.870 0.026 0.000 1.085 157 L CA 1.244 56.086 54.840 0.002 0.000 0.755 157 L CB -0.729 41.324 42.059 -0.010 0.000 0.904 157 L HN -0.147 nan 8.230 nan 0.000 0.435 158 V N -0.010 119.929 119.914 0.040 0.000 2.427 158 V HA -0.246 3.880 4.120 0.010 0.000 0.248 158 V C 2.472 178.577 176.094 0.017 0.000 1.051 158 V CA 1.459 63.804 62.300 0.075 0.000 1.048 158 V CB -0.432 31.461 31.823 0.116 0.000 0.666 158 V HN 0.462 nan 8.190 nan 0.000 0.456 159 E N -0.169 120.029 120.200 -0.003 0.000 2.110 159 E HA -0.313 4.043 4.350 0.010 0.000 0.193 159 E C 2.241 178.825 176.600 -0.026 0.000 0.988 159 E CA 1.494 57.875 56.400 -0.031 0.000 0.804 159 E CB -0.134 29.550 29.700 -0.026 0.000 0.745 159 E HN 0.679 nan 8.360 nan 0.000 0.458 160 Q N 1.034 120.827 119.800 -0.011 0.000 2.046 160 Q HA -0.206 4.140 4.340 0.010 0.000 0.200 160 Q C 1.949 177.945 176.000 -0.007 0.000 0.975 160 Q CA 1.337 57.135 55.803 -0.008 0.000 0.836 160 Q CB 0.086 28.823 28.738 -0.002 0.000 0.896 160 Q HN 0.298 nan 8.270 nan 0.000 0.428 161 Q N -0.205 119.594 119.800 -0.001 0.000 2.500 161 Q HA -0.023 4.323 4.340 0.010 0.000 0.213 161 Q C 0.021 176.008 176.000 -0.022 0.000 0.974 161 Q CA 0.502 56.302 55.803 -0.005 0.000 0.918 161 Q CB 0.253 28.996 28.738 0.008 0.000 0.980 161 Q HN 0.361 nan 8.270 nan 0.000 0.505 162 N N 0.396 119.077 118.700 -0.032 0.000 2.610 162 N HA 0.104 4.850 4.740 0.010 0.000 0.307 162 N C -2.182 173.307 175.510 -0.035 0.000 1.813 162 N CA -0.738 52.285 53.050 -0.045 0.000 0.901 162 N CB 1.005 39.438 38.487 -0.089 0.000 1.354 162 N HN 0.116 nan 8.380 nan 0.000 0.491 163 P HA -0.158 nan 4.420 nan 0.000 0.220 163 P C 1.033 178.343 177.300 0.015 0.000 1.144 163 P CA 1.158 64.255 63.100 -0.005 0.000 0.800 163 P CB 0.548 32.248 31.700 -0.001 0.000 0.772 164 K N -0.386 120.052 120.400 0.063 0.000 2.366 164 K HA 0.059 4.385 4.320 0.010 0.000 0.198 164 K C 0.527 177.217 176.600 0.149 0.000 1.044 164 K CA 0.154 56.522 56.287 0.135 0.000 0.973 164 K CB -0.601 32.092 32.500 0.321 0.000 0.767 164 K HN 0.022 nan 8.250 nan 0.000 0.475 165 V N 2.962 122.928 119.914 0.086 0.000 2.446 165 V HA 0.020 4.146 4.120 0.010 0.000 0.276 165 V C 0.406 176.475 176.094 -0.042 0.000 1.030 165 V CA -0.085 62.224 62.300 0.015 0.000 1.033 165 V CB 0.439 32.170 31.823 -0.154 0.000 0.993 165 V HN 0.163 nan 8.190 nan 0.000 0.477 166 K N 3.781 124.147 120.400 -0.056 0.000 2.098 166 K HA 0.450 4.776 4.320 0.010 0.000 0.244 166 K C -0.125 176.431 176.600 -0.073 0.000 1.014 166 K CA -1.013 55.230 56.287 -0.073 0.000 0.917 166 K CB 0.859 33.301 32.500 -0.097 0.000 1.072 166 K HN 0.368 nan 8.250 nan 0.000 0.477 167 L N 1.895 123.075 121.223 -0.072 0.000 2.640 167 L HA -0.120 4.226 4.340 0.010 0.000 0.280 167 L C 0.964 177.785 176.870 -0.080 0.000 1.229 167 L CA 2.217 57.013 54.840 -0.074 0.000 0.919 167 L CB -0.688 41.327 42.059 -0.073 0.000 1.168 167 L HN 1.076 nan 8.230 nan 0.000 0.496 168 G N 3.047 111.797 108.800 -0.084 0.000 2.195 168 G HA2 -0.152 3.814 3.960 0.010 0.000 0.224 168 G HA3 -0.152 3.814 3.960 0.010 0.000 0.224 168 G C 0.906 175.761 174.900 -0.074 0.000 0.990 168 G CA 0.139 45.182 45.100 -0.095 0.000 0.639 168 G HN 1.901 nan 8.290 nan 0.000 0.514 169 G N -0.748 108.043 108.800 -0.016 0.000 2.204 169 G HA2 -0.130 3.836 3.960 0.010 0.000 0.244 169 G HA3 -0.130 3.836 3.960 0.010 0.000 0.244 169 G C 0.051 174.966 174.900 0.026 0.000 1.062 169 G CA 0.705 45.866 45.100 0.103 0.000 0.798 169 G HN 0.816 nan 8.290 nan 0.000 0.496 170 R N -0.738 119.714 120.500 -0.080 0.000 2.460 170 R HA 0.647 4.993 4.340 0.010 0.000 0.303 170 R C -1.013 175.151 176.300 -0.226 0.000 0.968 170 R CA -0.759 55.237 56.100 -0.174 0.000 0.889 170 R CB 1.746 31.942 30.300 -0.174 0.000 1.123 170 R HN 0.419 nan 8.270 nan 0.000 0.455 171 Y N 0.333 120.311 120.300 -0.537 0.000 2.433 171 Y HA 0.373 4.929 4.550 0.010 0.000 0.337 171 Y C -1.285 174.456 175.900 -0.265 0.000 1.026 171 Y CA -0.304 57.537 58.100 -0.432 0.000 1.037 171 Y CB 2.246 40.360 38.460 -0.576 0.000 1.245 171 Y HN 0.475 nan 8.280 nan 0.000 0.443 172 T N 7.810 121.722 114.554 -1.071 0.000 2.886 172 T HA 0.417 4.773 4.350 0.010 0.000 0.292 172 T C -2.946 171.224 174.700 -0.882 0.000 1.012 172 T CA -1.528 60.163 62.100 -0.681 0.000 0.982 172 T CB 1.894 70.537 68.868 -0.374 0.000 1.018 172 T HN 0.381 nan 8.240 nan 0.000 0.451 173 P HA 0.209 nan 4.420 nan 0.000 0.271 173 P C 0.772 177.996 177.300 -0.127 0.000 1.216 173 P CA -0.276 62.743 63.100 -0.135 0.000 0.771 173 P CB 0.462 32.205 31.700 0.073 0.000 0.864 174 M N 0.488 120.042 119.600 -0.076 0.000 2.447 174 M HA 0.054 4.540 4.480 0.010 0.000 0.266 174 M C 0.665 176.954 176.300 -0.019 0.000 1.120 174 M CA 1.112 56.377 55.300 -0.057 0.000 1.166 174 M CB -0.516 32.055 32.600 -0.047 0.000 1.349 174 M HN -0.004 nan 8.290 nan 0.000 0.463 175 D N 1.904 122.310 120.400 0.009 0.000 2.104 175 D HA -0.073 4.573 4.640 0.010 0.000 0.194 175 D C 1.181 177.486 176.300 0.008 0.000 0.994 175 D CA 1.565 55.575 54.000 0.015 0.000 0.830 175 D CB -0.118 40.702 40.800 0.033 0.000 0.959 175 D HN 0.620 nan 8.370 nan 0.000 0.452 176 c N -1.422 117.185 118.600 0.012 0.000 3.259 176 c HA 0.730 5.306 4.570 0.010 0.000 0.328 176 c C -0.153 173.935 174.090 -0.003 0.000 1.425 176 c CA -1.437 54.895 56.329 0.004 0.000 1.465 176 c CB 0.888 43.404 42.510 0.011 0.000 1.890 176 c HN 0.061 nan 8.230 nan 0.000 0.450 177 I N 2.517 123.080 120.570 -0.011 0.000 2.315 177 I HA 0.378 4.554 4.170 0.010 0.000 0.291 177 I C 0.523 176.623 176.117 -0.028 0.000 1.006 177 I CA 0.438 61.728 61.300 -0.018 0.000 1.265 177 I CB 1.500 39.486 38.000 -0.022 0.000 1.387 177 I HN 0.825 nan 8.210 nan 0.000 0.475 178 S N 7.883 123.572 115.700 -0.018 0.000 2.554 178 S HA 0.471 4.947 4.470 0.010 0.000 0.278 178 S C -1.453 173.085 174.600 -0.104 0.000 1.242 178 S CA -1.254 56.913 58.200 -0.055 0.000 1.051 178 S CB 1.186 64.410 63.200 0.040 0.000 0.986 178 S HN 0.526 nan 8.310 nan 0.000 0.502 179 P HA 0.190 nan 4.420 nan 0.000 0.267 179 P C -0.679 176.540 177.300 -0.136 0.000 1.289 179 P CA 0.057 63.027 63.100 -0.218 0.000 0.866 179 P CB 0.043 31.581 31.700 -0.271 0.000 1.309 180 H N 1.331 120.426 119.070 0.041 0.000 2.818 180 H HA 0.317 4.879 4.556 0.010 0.000 0.269 180 H C 0.143 175.537 175.328 0.111 0.000 1.277 180 H CA -0.391 55.688 56.048 0.052 0.000 1.290 180 H CB 0.328 30.117 29.762 0.045 0.000 1.479 180 H HN 0.052 nan 8.280 nan 0.000 0.507 181 K N 3.008 123.528 120.400 0.199 0.000 2.231 181 K HA 0.306 4.632 4.320 0.010 0.000 0.275 181 K C -0.440 176.329 176.600 0.282 0.000 1.105 181 K CA -0.384 56.051 56.287 0.246 0.000 0.931 181 K CB 0.965 33.494 32.500 0.048 0.000 1.296 181 K HN 0.185 nan 8.250 nan 0.000 0.446 182 V N 2.210 122.329 119.914 0.341 0.000 2.417 182 V HA 0.457 4.583 4.120 0.010 0.000 0.291 182 V C -0.109 175.952 176.094 -0.055 0.000 1.024 182 V CA -1.039 61.327 62.300 0.110 0.000 0.861 182 V CB 1.502 33.404 31.823 0.132 0.000 0.985 182 V HN 0.734 nan 8.190 nan 0.000 0.436 183 A N 5.836 128.283 122.820 -0.622 0.000 2.258 183 A HA 0.828 5.155 4.320 0.010 0.000 0.316 183 A C -0.792 176.593 177.584 -0.332 0.000 1.279 183 A CA -0.404 51.148 52.037 -0.808 0.000 0.876 183 A CB 0.301 18.373 19.000 -1.546 0.000 1.170 183 A HN 0.639 nan 8.150 nan 0.000 0.520 184 I N 3.240 123.797 120.570 -0.022 0.000 2.331 184 I HA 0.311 4.487 4.170 0.010 0.000 0.292 184 I C -0.047 176.083 176.117 0.021 0.000 0.998 184 I CA -0.341 60.976 61.300 0.028 0.000 1.267 184 I CB 1.059 39.184 38.000 0.209 0.000 1.386 184 I HN 0.474 nan 8.210 nan 0.000 0.476 185 I N 7.319 127.845 120.570 -0.074 0.000 2.355 185 I HA 0.416 4.592 4.170 0.010 0.000 0.288 185 I C -0.441 175.699 176.117 0.039 0.000 0.999 185 I CA -0.461 60.842 61.300 0.004 0.000 1.163 185 I CB 0.991 38.988 38.000 -0.005 0.000 1.316 185 I HN 0.328 nan 8.210 nan 0.000 0.454 186 I N 8.399 128.967 120.570 -0.002 0.000 2.355 186 I HA 0.326 4.502 4.170 0.010 0.000 0.288 186 I C -2.220 173.964 176.117 0.111 0.000 0.999 186 I CA -2.090 59.192 61.300 -0.030 0.000 1.163 186 I CB 1.734 39.574 38.000 -0.265 0.000 1.316 186 I HN 0.250 nan 8.210 nan 0.000 0.454 187 P HA 0.161 nan 4.420 nan 0.000 0.271 187 P C -1.108 176.437 177.300 0.408 0.000 1.216 187 P CA 0.197 63.470 63.100 0.288 0.000 0.771 187 P CB 0.889 32.777 31.700 0.314 0.000 0.864 188 F N 2.921 123.029 119.950 0.264 0.000 2.641 188 F HA 0.614 5.145 4.527 0.008 0.000 0.308 188 F C -1.027 174.947 175.800 0.290 0.000 1.105 188 F CA -0.713 57.411 58.000 0.207 0.000 0.964 188 F CB 2.080 41.122 39.000 0.069 0.000 1.294 188 F HN 0.199 nan 8.300 nan 0.000 0.442 189 R N 4.443 124.576 120.500 -0.613 0.000 2.937 189 R HA 0.158 4.504 4.340 0.010 0.000 0.273 189 R C -1.250 174.625 176.300 -0.708 0.000 1.176 189 R CA -0.407 55.462 56.100 -0.385 0.000 1.132 189 R CB 1.059 31.459 30.300 0.166 0.000 1.270 189 R HN 0.940 nan 8.270 nan 0.000 0.425 190 N N 2.384 120.716 118.700 -0.614 0.000 2.725 190 N HA -0.198 4.548 4.740 0.010 0.000 0.251 190 N C -0.383 174.810 175.510 -0.527 0.000 1.031 190 N CA 0.721 53.530 53.050 -0.402 0.000 0.720 190 N CB -0.421 37.930 38.487 -0.227 0.000 0.930 190 N HN 0.620 nan 8.380 nan 0.000 0.543 191 R N 0.071 120.093 120.500 -0.796 0.000 2.698 191 R HA 0.139 4.485 4.340 0.010 0.000 0.422 191 R C 1.311 177.616 176.300 0.007 0.000 1.073 191 R CA -0.357 55.458 56.100 -0.476 0.000 1.054 191 R CB 0.466 30.489 30.300 -0.462 0.000 1.373 191 R HN 0.248 nan 8.270 nan 0.000 0.593 192 Q N 1.105 120.979 119.800 0.124 0.000 2.135 192 Q HA -0.132 4.214 4.340 0.010 0.000 0.204 192 Q C 1.362 177.424 176.000 0.103 0.000 0.981 192 Q CA 1.785 57.718 55.803 0.218 0.000 0.856 192 Q CB 0.341 29.180 28.738 0.169 0.000 0.902 192 Q HN 0.150 nan 8.270 nan 0.000 0.425 193 E N -0.620 119.600 120.200 0.032 0.000 2.051 193 E HA -0.179 4.177 4.350 0.010 0.000 0.192 193 E C 2.004 178.734 176.600 0.216 0.000 0.991 193 E CA 1.221 57.658 56.400 0.061 0.000 0.799 193 E CB -0.403 29.326 29.700 0.048 0.000 0.748 193 E HN 0.546 nan 8.360 nan 0.000 0.449 194 H N 0.886 120.030 119.070 0.124 0.000 2.319 194 H HA -0.068 4.496 4.556 0.012 0.000 0.299 194 H C 2.264 177.744 175.328 0.253 0.000 1.092 194 H CA 0.737 56.895 56.048 0.184 0.000 1.302 194 H CB -0.704 29.112 29.762 0.090 0.000 1.373 194 H HN 0.082 nan 8.280 nan 0.000 0.497 195 L N 0.569 121.987 121.223 0.325 0.000 2.127 195 L HA -0.228 4.118 4.340 0.010 0.000 0.211 195 L C 2.118 179.123 176.870 0.225 0.000 1.089 195 L CA 1.424 56.397 54.840 0.222 0.000 0.757 195 L CB -0.159 41.912 42.059 0.020 0.000 0.899 195 L HN 0.294 nan 8.230 nan 0.000 0.434 196 K N -0.999 119.483 120.400 0.137 0.000 2.026 196 K HA -0.211 4.115 4.320 0.010 0.000 0.208 196 K C 1.986 178.658 176.600 0.120 0.000 1.048 196 K CA 1.669 57.985 56.287 0.048 0.000 0.929 196 K CB -0.374 32.045 32.500 -0.135 0.000 0.713 196 K HN 0.287 nan 8.250 nan 0.000 0.439 197 Y N -0.504 119.964 120.300 0.281 0.000 2.145 197 Y HA -0.291 4.265 4.550 0.011 0.000 0.286 197 Y C 2.426 178.598 175.900 0.453 0.000 1.145 197 Y CA 1.102 59.432 58.100 0.383 0.000 1.148 197 Y CB -0.275 38.470 38.460 0.476 0.000 0.981 197 Y HN 0.255 nan 8.280 nan 0.000 0.507 198 W N 0.783 122.329 121.300 0.410 0.000 2.318 198 W HA -0.276 4.390 4.660 0.009 0.000 0.313 198 W C 1.859 178.504 176.519 0.209 0.000 1.221 198 W CA 2.004 59.521 57.345 0.286 0.000 1.266 198 W CB -0.492 29.070 29.460 0.171 0.000 1.150 198 W HN -0.016 nan 8.180 nan 0.000 0.496 199 L N -0.893 120.633 121.223 0.506 0.000 2.046 199 L HA -0.249 4.097 4.340 0.010 0.000 0.208 199 L C 2.423 179.419 176.870 0.210 0.000 1.077 199 L CA 1.626 56.705 54.840 0.398 0.000 0.747 199 L CB -1.358 40.981 42.059 0.466 0.000 0.896 199 L HN 0.088 nan 8.230 nan 0.000 0.432 200 Y N -0.381 119.948 120.300 0.047 0.000 2.224 200 Y HA -0.305 4.251 4.550 0.011 0.000 0.289 200 Y C 2.180 177.955 175.900 -0.209 0.000 1.146 200 Y CA 1.550 59.585 58.100 -0.109 0.000 1.182 200 Y CB -0.345 37.985 38.460 -0.217 0.000 0.983 200 Y HN 0.083 nan 8.280 nan 0.000 0.524 201 Y N -1.767 118.418 120.300 -0.192 0.000 2.301 201 Y HA -0.084 4.472 4.550 0.010 0.000 0.295 201 Y C 2.248 177.865 175.900 -0.472 0.000 1.119 201 Y CA 0.246 58.121 58.100 -0.374 0.000 1.162 201 Y CB -0.073 38.267 38.460 -0.201 0.000 1.046 201 Y HN 0.027 nan 8.280 nan 0.000 0.538 202 L N -0.508 120.409 121.223 -0.511 0.000 2.156 202 L HA -0.190 4.156 4.340 0.010 0.000 0.208 202 L C 2.197 178.700 176.870 -0.613 0.000 1.095 202 L CA 1.675 56.037 54.840 -0.797 0.000 0.770 202 L CB -1.257 39.851 42.059 -1.585 0.000 0.914 202 L HN 0.412 nan 8.230 nan 0.000 0.439 203 H N 0.169 119.037 119.070 -0.337 0.000 2.319 203 H HA -0.107 4.454 4.556 0.010 0.000 0.299 203 H C -0.334 174.867 175.328 -0.212 0.000 1.092 203 H CA 1.801 57.757 56.048 -0.153 0.000 1.302 203 H CB -1.215 28.544 29.762 -0.003 0.000 1.373 203 H HN 0.265 nan 8.280 nan 0.000 0.497 204 P HA -0.079 nan 4.420 nan 0.000 0.217 204 P C 1.811 178.977 177.300 -0.223 0.000 1.151 204 P CA 0.985 63.981 63.100 -0.174 0.000 0.828 204 P CB -0.017 31.565 31.700 -0.198 0.000 0.788 205 I N -1.153 119.245 120.570 -0.286 0.000 2.133 205 I HA -0.225 3.951 4.170 0.010 0.000 0.238 205 I C 2.212 178.123 176.117 -0.343 0.000 1.074 205 I CA 1.417 62.530 61.300 -0.312 0.000 1.342 205 I CB -0.748 37.020 38.000 -0.387 0.000 1.053 205 I HN -0.141 nan 8.210 nan 0.000 0.404 206 L N 0.014 120.947 121.223 -0.484 0.000 2.187 206 L HA -0.263 4.083 4.340 0.010 0.000 0.213 206 L C 2.574 179.258 176.870 -0.310 0.000 1.100 206 L CA 1.361 55.874 54.840 -0.545 0.000 0.765 206 L CB -0.583 40.807 42.059 -1.116 0.000 0.904 206 L HN 0.354 nan 8.230 nan 0.000 0.437 207 Q N -0.443 119.189 119.800 -0.279 0.000 2.049 207 Q HA -0.146 4.200 4.340 0.010 0.000 0.198 207 Q C 2.390 178.294 176.000 -0.160 0.000 0.971 207 Q CA 1.154 56.749 55.803 -0.346 0.000 0.833 207 Q CB -0.002 28.436 28.738 -0.499 0.000 0.896 207 Q HN 0.385 nan 8.270 nan 0.000 0.434 208 R N 0.463 120.873 120.500 -0.150 0.000 2.127 208 R HA -0.148 4.198 4.340 0.010 0.000 0.238 208 R C 1.686 177.949 176.300 -0.061 0.000 1.134 208 R CA 1.149 57.191 56.100 -0.096 0.000 0.975 208 R CB -0.011 30.216 30.300 -0.122 0.000 0.865 208 R HN 0.346 nan 8.270 nan 0.000 0.447 209 Q N 0.514 120.271 119.800 -0.071 0.000 2.373 209 Q HA -0.027 4.319 4.340 0.010 0.000 0.206 209 Q C -0.382 175.664 176.000 0.077 0.000 0.942 209 Q CA 0.046 55.840 55.803 -0.014 0.000 0.953 209 Q CB 0.388 29.103 28.738 -0.038 0.000 1.022 209 Q HN 0.271 nan 8.270 nan 0.000 0.502 210 Q N 0.232 120.094 119.800 0.104 0.000 2.434 210 Q HA -0.212 4.134 4.340 0.010 0.000 0.299 210 Q C -0.831 175.325 176.000 0.261 0.000 1.286 210 Q CA 0.378 56.298 55.803 0.196 0.000 0.872 210 Q CB -1.866 26.953 28.738 0.135 0.000 1.193 210 Q HN 0.445 nan 8.270 nan 0.000 0.466 211 L N 0.074 121.491 121.223 0.323 0.000 2.379 211 L HA 0.360 4.706 4.340 0.010 0.000 0.269 211 L C 0.597 177.776 176.870 0.514 0.000 1.084 211 L CA -0.690 54.380 54.840 0.385 0.000 0.802 211 L CB 0.715 42.965 42.059 0.318 0.000 1.175 211 L HN -0.012 nan 8.230 nan 0.000 0.448 212 D N 1.901 122.538 120.400 0.395 0.000 2.499 212 D HA 0.209 4.855 4.640 0.010 0.000 0.225 212 D C -0.956 175.602 176.300 0.430 0.000 1.124 212 D CA -0.189 53.996 54.000 0.308 0.000 0.938 212 D CB 0.013 40.951 40.800 0.231 0.000 1.014 212 D HN 0.297 nan 8.370 nan 0.000 0.517 213 Y N 0.361 120.847 120.300 0.310 0.000 2.587 213 Y HA 0.858 5.414 4.550 0.009 0.000 0.337 213 Y C -0.060 176.037 175.900 0.328 0.000 1.065 213 Y CA -1.390 56.903 58.100 0.323 0.000 1.126 213 Y CB 1.491 40.092 38.460 0.235 0.000 1.279 213 Y HN 0.150 nan 8.280 nan 0.000 0.489 214 G N 2.253 111.348 108.800 0.491 0.000 2.638 214 G HA2 0.597 4.563 3.960 0.010 0.000 0.302 214 G HA3 0.597 4.563 3.960 0.010 0.000 0.302 214 G C -1.859 173.204 174.900 0.272 0.000 1.365 214 G CA -0.924 44.372 45.100 0.327 0.000 0.987 214 G HN 0.547 nan 8.290 nan 0.000 0.495 215 I N 1.511 122.116 120.570 0.058 0.000 2.336 215 I HA 0.376 4.552 4.170 0.010 0.000 0.292 215 I C -1.076 174.881 176.117 -0.266 0.000 0.991 215 I CA -1.182 60.165 61.300 0.077 0.000 1.227 215 I CB 0.961 39.114 38.000 0.255 0.000 1.366 215 I HN 0.365 nan 8.210 nan 0.000 0.466 216 Y N 4.865 125.183 120.300 0.030 0.000 2.326 216 Y HA 0.436 4.992 4.550 0.010 0.000 0.329 216 Y C 0.016 175.889 175.900 -0.046 0.000 0.973 216 Y CA -0.913 57.200 58.100 0.023 0.000 1.162 216 Y CB 1.972 40.437 38.460 0.009 0.000 1.147 216 Y HN 0.178 nan 8.280 nan 0.000 0.456 217 V N 5.708 125.653 119.914 0.052 0.000 2.328 217 V HA 0.302 4.428 4.120 0.010 0.000 0.278 217 V C -0.233 175.880 176.094 0.031 0.000 1.021 217 V CA -0.653 61.598 62.300 -0.083 0.000 0.838 217 V CB 0.756 32.357 31.823 -0.370 0.000 0.999 217 V HN 0.516 nan 8.190 nan 0.000 0.447 218 I N 4.352 124.982 120.570 0.099 0.000 2.281 218 I HA 0.261 4.437 4.170 0.010 0.000 0.293 218 I C 0.331 176.566 176.117 0.198 0.000 1.085 218 I CA -0.186 61.188 61.300 0.124 0.000 1.257 218 I CB 0.372 38.427 38.000 0.091 0.000 1.430 218 I HN 0.568 nan 8.210 nan 0.000 0.489 219 N N 5.526 124.355 118.700 0.214 0.000 2.422 219 N HA 0.054 4.800 4.740 0.010 0.000 0.264 219 N C -0.114 175.541 175.510 0.241 0.000 1.063 219 N CA -0.166 53.095 53.050 0.352 0.000 0.959 219 N CB 0.836 39.522 38.487 0.331 0.000 1.087 219 N HN 0.520 nan 8.380 nan 0.000 0.483 220 Q N 3.098 123.038 119.800 0.233 0.000 2.296 220 Q HA 0.384 4.730 4.340 0.010 0.000 0.263 220 Q C -0.559 175.540 176.000 0.164 0.000 1.026 220 Q CA -0.733 55.153 55.803 0.139 0.000 0.912 220 Q CB 0.504 29.274 28.738 0.052 0.000 1.198 220 Q HN 0.730 nan 8.270 nan 0.000 0.407 221 A N 3.609 126.515 122.820 0.144 0.000 2.366 221 A HA 0.682 5.008 4.320 0.010 0.000 0.249 221 A C 0.639 178.297 177.584 0.123 0.000 1.084 221 A CA 0.566 52.683 52.037 0.134 0.000 0.794 221 A CB 0.032 19.105 19.000 0.122 0.000 1.034 221 A HN 1.210 nan 8.150 nan 0.000 0.491 222 G N 0.240 109.105 108.800 0.107 0.000 2.698 222 G HA2 -0.010 3.956 3.960 0.010 0.000 0.225 222 G HA3 -0.010 3.956 3.960 0.010 0.000 0.225 222 G C -0.248 174.710 174.900 0.096 0.000 1.345 222 G CA 0.137 45.293 45.100 0.093 0.000 0.871 222 G HN 0.852 nan 8.290 nan 0.000 0.540 223 E N -0.289 119.961 120.200 0.082 0.000 2.810 223 E HA 0.255 4.611 4.350 0.010 0.000 0.214 223 E C 1.033 177.682 176.600 0.082 0.000 0.980 223 E CA 0.618 57.066 56.400 0.081 0.000 1.159 223 E CB 0.563 30.297 29.700 0.057 0.000 1.047 223 E HN 0.826 nan 8.360 nan 0.000 0.484 224 S N -0.095 115.657 115.700 0.086 0.000 2.694 224 S HA 0.429 4.906 4.470 0.010 0.000 0.278 224 S C 0.824 175.513 174.600 0.148 0.000 1.152 224 S CA -0.813 57.429 58.200 0.069 0.000 1.010 224 S CB 0.816 64.015 63.200 -0.002 0.000 1.104 224 S HN -0.044 nan 8.310 nan 0.000 0.547 225 M N 1.311 120.998 119.600 0.146 0.000 2.243 225 M HA 0.077 4.563 4.480 0.010 0.000 0.365 225 M C -0.317 176.263 176.300 0.467 0.000 1.327 225 M CA 0.217 55.696 55.300 0.298 0.000 0.918 225 M CB -1.048 31.733 32.600 0.301 0.000 1.894 225 M HN 0.731 nan 8.290 nan 0.000 0.473 226 F N 4.246 124.359 119.950 0.272 0.000 2.471 226 F HA 0.130 4.662 4.527 0.009 0.000 0.353 226 F C 0.741 176.648 175.800 0.178 0.000 1.113 226 F CA 0.252 58.377 58.000 0.209 0.000 1.262 226 F CB 0.385 39.464 39.000 0.131 0.000 1.146 226 F HN 0.524 nan 8.300 nan 0.000 0.578 227 N N 5.790 124.118 118.700 -0.620 0.000 2.762 227 N HA 0.146 4.892 4.740 0.010 0.000 0.252 227 N C 0.838 175.997 175.510 -0.585 0.000 1.269 227 N CA -0.290 52.416 53.050 -0.573 0.000 0.799 227 N CB 0.487 38.395 38.487 -0.965 0.000 1.173 227 N HN 0.865 nan 8.380 nan 0.000 0.516 228 R N 2.108 122.455 120.500 -0.255 0.000 2.113 228 R HA -0.179 4.167 4.340 0.010 0.000 0.231 228 R C 1.677 177.926 176.300 -0.085 0.000 1.129 228 R CA 2.382 58.471 56.100 -0.017 0.000 0.915 228 R CB -0.230 30.180 30.300 0.184 0.000 0.837 228 R HN 0.454 nan 8.270 nan 0.000 0.430 229 A N 1.011 123.759 122.820 -0.121 0.000 1.917 229 A HA -0.267 4.060 4.320 0.010 0.000 0.219 229 A C 2.157 179.721 177.584 -0.033 0.000 1.182 229 A CA 2.023 54.015 52.037 -0.075 0.000 0.633 229 A CB -0.632 18.278 19.000 -0.149 0.000 0.819 229 A HN 0.511 nan 8.150 nan 0.000 0.448 230 K N -0.441 119.857 120.400 -0.170 0.000 2.147 230 K HA -0.029 4.297 4.320 0.010 0.000 0.205 230 K C 1.756 178.275 176.600 -0.134 0.000 1.049 230 K CA 1.208 57.391 56.287 -0.173 0.000 0.936 230 K CB -0.279 32.027 32.500 -0.324 0.000 0.722 230 K HN 0.515 nan 8.250 nan 0.000 0.446 231 L N 0.710 121.844 121.223 -0.148 0.000 2.217 231 L HA -0.125 4.221 4.340 0.010 0.000 0.211 231 L C 2.136 179.015 176.870 0.015 0.000 1.107 231 L CA 0.624 55.408 54.840 -0.093 0.000 0.783 231 L CB -0.267 41.737 42.059 -0.091 0.000 0.919 231 L HN 0.190 nan 8.230 nan 0.000 0.442 232 L N -0.514 120.767 121.223 0.097 0.000 2.093 232 L HA -0.157 4.189 4.340 0.010 0.000 0.208 232 L C 2.323 179.290 176.870 0.160 0.000 1.085 232 L CA 0.814 55.803 54.840 0.247 0.000 0.755 232 L CB -0.628 41.634 42.059 0.337 0.000 0.904 232 L HN 0.311 nan 8.230 nan 0.000 0.435 233 N N 0.016 118.758 118.700 0.069 0.000 2.120 233 N HA -0.148 4.598 4.740 0.010 0.000 0.188 233 N C 1.917 177.448 175.510 0.036 0.000 1.024 233 N CA 1.241 54.326 53.050 0.058 0.000 0.852 233 N CB -0.477 38.027 38.487 0.029 0.000 1.003 233 N HN 0.084 nan 8.380 nan 0.000 0.424 234 V N 0.850 120.696 119.914 -0.114 0.000 2.332 234 V HA -0.178 3.948 4.120 0.010 0.000 0.248 234 V C 2.430 178.443 176.094 -0.136 0.000 1.055 234 V CA 2.026 64.125 62.300 -0.335 0.000 1.038 234 V CB -1.283 30.213 31.823 -0.544 0.000 0.651 234 V HN 0.356 nan 8.190 nan 0.000 0.450 235 G N -0.788 108.001 108.800 -0.018 0.000 2.440 235 G HA2 -0.338 3.628 3.960 0.010 0.000 0.218 235 G HA3 -0.338 3.628 3.960 0.010 0.000 0.218 235 G C 1.542 176.421 174.900 -0.035 0.000 1.154 235 G CA 1.118 46.222 45.100 0.006 0.000 0.767 235 G HN 0.496 nan 8.290 nan 0.000 0.552 236 F N 1.500 121.339 119.950 -0.185 0.000 2.069 236 F HA -0.016 4.516 4.527 0.010 0.000 0.298 236 F C 2.711 178.389 175.800 -0.203 0.000 1.113 236 F CA 2.095 59.856 58.000 -0.398 0.000 1.214 236 F CB -0.148 38.415 39.000 -0.729 0.000 0.978 236 F HN 0.030 nan 8.300 nan 0.000 0.474 237 K N -0.218 120.168 120.400 -0.023 0.000 2.097 237 K HA -0.147 4.179 4.320 0.010 0.000 0.205 237 K C 1.949 178.524 176.600 -0.041 0.000 1.050 237 K CA 1.413 57.673 56.287 -0.046 0.000 0.938 237 K CB -0.188 32.423 32.500 0.185 0.000 0.718 237 K HN 0.298 nan 8.250 nan 0.000 0.442 238 E N 0.337 120.522 120.200 -0.026 0.000 2.152 238 E HA -0.085 4.271 4.350 0.010 0.000 0.192 238 E C 1.927 178.483 176.600 -0.073 0.000 0.983 238 E CA 0.770 57.177 56.400 0.012 0.000 0.818 238 E CB -0.012 29.720 29.700 0.053 0.000 0.758 238 E HN 0.272 nan 8.360 nan 0.000 0.467 239 A N 1.077 123.718 122.820 -0.298 0.000 1.929 239 A HA -0.109 4.217 4.320 0.010 0.000 0.216 239 A C 2.080 179.704 177.584 0.066 0.000 1.176 239 A CA 0.707 52.454 52.037 -0.484 0.000 0.628 239 A CB -0.319 18.144 19.000 -0.895 0.000 0.816 239 A HN 0.131 nan 8.150 nan 0.000 0.444 240 L N 0.002 121.220 121.223 -0.008 0.000 2.265 240 L HA -0.102 4.244 4.340 0.010 0.000 0.215 240 L C 2.110 179.001 176.870 0.035 0.000 1.117 240 L CA 1.670 56.518 54.840 0.013 0.000 0.782 240 L CB -0.809 41.144 42.059 -0.177 0.000 0.914 240 L HN 0.393 nan 8.230 nan 0.000 0.441 241 K N -0.857 119.574 120.400 0.052 0.000 2.217 241 K HA -0.113 4.213 4.320 0.010 0.000 0.202 241 K C 1.433 178.093 176.600 0.100 0.000 1.051 241 K CA 1.031 57.360 56.287 0.069 0.000 0.952 241 K CB 0.080 32.629 32.500 0.083 0.000 0.736 241 K HN 0.273 nan 8.250 nan 0.000 0.453 242 D N -1.092 119.409 120.400 0.167 0.000 2.201 242 D HA -0.027 4.619 4.640 0.010 0.000 0.209 242 D C -0.161 176.236 176.300 0.161 0.000 0.961 242 D CA 1.048 55.165 54.000 0.194 0.000 0.861 242 D CB 0.262 41.270 40.800 0.348 0.000 0.997 242 D HN -0.009 nan 8.370 nan 0.000 0.486 243 Y N 0.507 120.724 120.300 -0.138 0.000 2.609 243 Y HA 0.180 4.736 4.550 0.010 0.000 0.336 243 Y C -1.414 174.240 175.900 -0.410 0.000 1.129 243 Y CA -1.782 56.077 58.100 -0.401 0.000 1.040 243 Y CB 1.356 39.325 38.460 -0.818 0.000 1.310 243 Y HN -0.213 nan 8.280 nan 0.000 0.460 244 D N 2.656 122.613 120.400 -0.738 0.000 2.713 244 D HA 0.072 4.718 4.640 0.010 0.000 0.229 244 D C -0.734 175.231 176.300 -0.558 0.000 1.136 244 D CA 0.011 53.709 54.000 -0.504 0.000 1.010 244 D CB -1.184 39.403 40.800 -0.354 0.000 1.084 244 D HN 0.349 nan 8.370 nan 0.000 0.495 245 Y N 1.309 121.419 120.300 -0.316 0.000 2.597 245 Y HA -0.022 4.534 4.550 0.010 0.000 0.336 245 Y C 1.752 177.519 175.900 -0.222 0.000 1.216 245 Y CA -0.068 57.847 58.100 -0.308 0.000 1.463 245 Y CB 0.549 38.723 38.460 -0.477 0.000 1.303 245 Y HN 0.296 nan 8.280 nan 0.000 0.576 246 N N -0.063 118.629 118.700 -0.013 0.000 2.184 246 N HA 0.128 4.874 4.740 0.010 0.000 0.206 246 N C -0.834 174.734 175.510 0.096 0.000 1.151 246 N CA -0.161 52.933 53.050 0.074 0.000 0.878 246 N CB 0.598 39.119 38.487 0.057 0.000 1.014 246 N HN 0.388 nan 8.380 nan 0.000 0.512 247 c N 0.231 118.767 118.600 -0.107 0.000 2.686 247 c HA 0.719 5.295 4.570 0.010 0.000 0.318 247 c C -1.942 171.851 174.090 -0.495 0.000 1.160 247 c CA -1.076 55.206 56.329 -0.077 0.000 1.396 247 c CB -0.168 42.340 42.510 -0.004 0.000 1.924 247 c HN 0.269 nan 8.230 nan 0.000 0.471 248 F N 4.503 124.412 119.950 -0.067 0.000 2.477 248 F HA 0.562 5.095 4.527 0.010 0.000 0.335 248 F C 0.082 175.607 175.800 -0.458 0.000 1.130 248 F CA -0.672 57.116 58.000 -0.353 0.000 0.948 248 F CB 1.965 40.680 39.000 -0.475 0.000 1.154 248 F HN 0.312 nan 8.300 nan 0.000 0.439 249 V N 4.729 124.423 119.914 -0.367 0.000 2.347 249 V HA 0.314 4.440 4.120 0.010 0.000 0.280 249 V C -0.618 175.251 176.094 -0.375 0.000 1.021 249 V CA -0.758 61.395 62.300 -0.246 0.000 0.847 249 V CB 0.776 32.559 31.823 -0.067 0.000 0.990 249 V HN 0.453 nan 8.190 nan 0.000 0.444 250 F N 3.462 123.478 119.950 0.110 0.000 2.371 250 F HA 0.530 5.063 4.527 0.009 0.000 0.363 250 F C 0.687 176.521 175.800 0.057 0.000 1.122 250 F CA -0.001 58.068 58.000 0.115 0.000 1.129 250 F CB 1.538 40.661 39.000 0.205 0.000 1.173 250 F HN 0.420 nan 8.300 nan 0.000 0.489 251 S N 2.596 118.393 115.700 0.162 0.000 2.502 251 S HA 0.390 4.866 4.470 0.010 0.000 0.304 251 S C -0.732 173.930 174.600 0.102 0.000 1.097 251 S CA -0.967 57.326 58.200 0.156 0.000 1.045 251 S CB 0.681 64.055 63.200 0.291 0.000 1.019 251 S HN 0.457 nan 8.310 nan 0.000 0.481 252 D N 2.227 122.705 120.400 0.131 0.000 2.382 252 D HA 0.062 4.708 4.640 0.010 0.000 0.240 252 D C 1.697 178.046 176.300 0.081 0.000 1.146 252 D CA -0.035 54.034 54.000 0.115 0.000 0.897 252 D CB 1.196 42.081 40.800 0.142 0.000 1.197 252 D HN 0.422 nan 8.370 nan 0.000 0.432 253 V N -0.542 119.401 119.914 0.048 0.000 2.913 253 V HA -0.137 3.990 4.120 0.010 0.000 0.260 253 V C 0.865 177.082 176.094 0.206 0.000 1.098 253 V CA 1.472 63.788 62.300 0.028 0.000 1.121 253 V CB -0.562 31.343 31.823 0.137 0.000 0.714 253 V HN 0.463 nan 8.190 nan 0.000 0.487 254 D N -0.313 120.175 120.400 0.148 0.000 2.424 254 D HA 0.226 4.873 4.640 0.010 0.000 0.220 254 D C 0.193 176.536 176.300 0.071 0.000 1.150 254 D CA -0.175 53.830 54.000 0.008 0.000 0.831 254 D CB -0.302 40.376 40.800 -0.203 0.000 0.981 254 D HN 0.495 nan 8.370 nan 0.000 0.500 255 L N 1.029 122.397 121.223 0.242 0.000 2.305 255 L HA 0.436 4.783 4.340 0.010 0.000 0.284 255 L C -0.696 176.330 176.870 0.260 0.000 1.013 255 L CA -0.890 54.080 54.840 0.218 0.000 0.819 255 L CB 1.865 44.050 42.059 0.211 0.000 1.227 255 L HN -0.093 nan 8.230 nan 0.000 0.417 256 I N 4.877 125.544 120.570 0.162 0.000 2.406 256 I HA 0.412 4.588 4.170 0.010 0.000 0.290 256 I C -2.236 173.886 176.117 0.008 0.000 0.999 256 I CA -2.500 58.826 61.300 0.043 0.000 1.124 256 I CB 1.688 39.673 38.000 -0.024 0.000 1.289 256 I HN 0.298 nan 8.210 nan 0.000 0.441 257 P HA 0.283 nan 4.420 nan 0.000 0.275 257 P C -0.024 177.237 177.300 -0.065 0.000 1.227 257 P CA -0.340 62.772 63.100 0.019 0.000 0.781 257 P CB 1.261 33.006 31.700 0.076 0.000 0.906 258 M N 0.718 120.300 119.600 -0.030 0.000 2.428 258 M HA 0.135 4.621 4.480 0.010 0.000 0.239 258 M C 0.601 176.867 176.300 -0.056 0.000 1.121 258 M CA 0.390 55.651 55.300 -0.066 0.000 1.019 258 M CB 0.012 32.593 32.600 -0.032 0.000 1.485 258 M HN 0.331 nan 8.290 nan 0.000 0.484 259 N N 0.960 119.643 118.700 -0.027 0.000 2.478 259 N HA 0.050 4.796 4.740 0.010 0.000 0.291 259 N C -0.878 174.631 175.510 -0.003 0.000 1.090 259 N CA -0.062 52.988 53.050 -0.000 0.000 0.911 259 N CB 1.441 39.954 38.487 0.042 0.000 1.546 259 N HN 0.070 nan 8.380 nan 0.000 0.500 260 D N 1.507 121.871 120.400 -0.060 0.000 2.378 260 D HA -0.077 4.569 4.640 0.010 0.000 0.227 260 D C 0.725 176.957 176.300 -0.114 0.000 1.012 260 D CA 0.867 54.800 54.000 -0.112 0.000 0.905 260 D CB -0.233 40.465 40.800 -0.171 0.000 0.895 260 D HN 0.596 nan 8.370 nan 0.000 0.532 261 H N -0.610 118.465 119.070 0.009 0.000 2.548 261 H HA 0.105 4.668 4.556 0.010 0.000 0.268 261 H C 0.419 175.788 175.328 0.068 0.000 0.975 261 H CA 0.284 56.353 56.048 0.035 0.000 1.195 261 H CB 0.081 29.856 29.762 0.023 0.000 1.397 261 H HN -0.029 nan 8.280 nan 0.000 0.572 262 N N 1.727 120.524 118.700 0.162 0.000 2.819 262 N HA -0.040 4.706 4.740 0.010 0.000 0.284 262 N C -0.855 174.799 175.510 0.241 0.000 1.196 262 N CA 0.035 53.184 53.050 0.164 0.000 1.114 262 N CB -0.266 38.305 38.487 0.141 0.000 1.437 262 N HN 0.122 nan 8.380 nan 0.000 0.518 263 T N 2.702 117.404 114.554 0.247 0.000 2.908 263 T HA -0.057 4.300 4.350 0.010 0.000 0.301 263 T C 0.278 175.172 174.700 0.324 0.000 1.019 263 T CA 0.346 62.600 62.100 0.257 0.000 1.152 263 T CB 0.187 69.169 68.868 0.191 0.000 0.966 263 T HN 0.194 nan 8.240 nan 0.000 0.540 264 Y N 4.790 125.095 120.300 0.009 0.000 2.636 264 Y HA 0.312 4.867 4.550 0.010 0.000 0.334 264 Y C 1.134 177.019 175.900 -0.026 0.000 1.286 264 Y CA -0.863 57.240 58.100 0.004 0.000 1.688 264 Y CB -0.580 37.850 38.460 -0.050 0.000 1.662 264 Y HN 0.613 nan 8.280 nan 0.000 0.465 265 R N -1.086 119.444 120.500 0.051 0.000 2.844 265 R HA 0.788 5.135 4.340 0.010 0.000 0.264 265 R C -1.545 174.724 176.300 -0.053 0.000 1.077 265 R CA -0.788 55.230 56.100 -0.138 0.000 0.953 265 R CB 0.447 30.409 30.300 -0.563 0.000 1.272 265 R HN 0.196 nan 8.270 nan 0.000 0.447 266 c N 0.402 118.907 118.600 -0.157 0.000 2.364 266 c HA 0.739 5.315 4.570 0.010 0.000 0.356 266 c C -0.624 173.378 174.090 -0.147 0.000 1.201 266 c CA -0.243 56.112 56.329 0.043 0.000 2.227 266 c CB 0.078 42.647 42.510 0.100 0.000 2.387 266 c HN 0.537 nan 8.230 nan 0.000 0.546 267 F N -0.040 119.947 119.950 0.061 0.000 2.740 267 F HA 0.375 4.908 4.527 0.010 0.000 0.357 267 F C 1.634 177.480 175.800 0.077 0.000 1.141 267 F CA -0.559 57.479 58.000 0.063 0.000 1.044 267 F CB 0.507 39.541 39.000 0.057 0.000 1.430 267 F HN 0.569 nan 8.300 nan 0.000 0.518 268 S N -0.987 114.884 115.700 0.285 0.000 2.440 268 S HA -0.049 4.427 4.470 0.010 0.000 0.238 268 S C 0.352 175.044 174.600 0.154 0.000 1.010 268 S CA 0.887 59.192 58.200 0.174 0.000 0.972 268 S CB -0.276 63.009 63.200 0.141 0.000 0.774 268 S HN 0.522 nan 8.310 nan 0.000 0.501 269 Q N 0.765 120.672 119.800 0.180 0.000 2.433 269 Q HA 0.557 4.903 4.340 0.010 0.000 0.279 269 Q C -3.093 173.012 176.000 0.174 0.000 1.105 269 Q CA -2.551 53.329 55.803 0.128 0.000 0.815 269 Q CB 1.398 30.181 28.738 0.075 0.000 1.403 269 Q HN 0.043 nan 8.270 nan 0.000 0.435 270 P HA 0.009 nan 4.420 nan 0.000 0.265 270 P C -0.545 176.930 177.300 0.292 0.000 1.187 270 P CA 0.222 63.473 63.100 0.252 0.000 0.766 270 P CB 0.487 32.286 31.700 0.164 0.000 0.820 271 R N 2.395 123.097 120.500 0.337 0.000 2.295 271 R HA 0.257 4.604 4.340 0.010 0.000 0.324 271 R C -0.616 175.786 176.300 0.170 0.000 0.968 271 R CA -0.369 55.840 56.100 0.181 0.000 0.837 271 R CB 0.044 30.412 30.300 0.114 0.000 1.133 271 R HN 0.536 nan 8.270 nan 0.000 0.450 272 H N 5.550 124.631 119.070 0.018 0.000 2.552 272 H HA 0.230 4.792 4.556 0.010 0.000 0.311 272 H C 0.380 175.600 175.328 -0.181 0.000 1.071 272 H CA -0.295 55.640 56.048 -0.188 0.000 1.307 272 H CB 0.967 30.700 29.762 -0.048 0.000 1.416 272 H HN 0.675 nan 8.280 nan 0.000 0.464 273 I N 2.867 123.193 120.570 -0.407 0.000 2.810 273 I HA -0.113 4.063 4.170 0.010 0.000 0.262 273 I C 1.068 176.958 176.117 -0.378 0.000 1.131 273 I CA 0.316 61.394 61.300 -0.369 0.000 1.453 273 I CB 0.199 37.963 38.000 -0.393 0.000 1.161 273 I HN 0.474 nan 8.210 nan 0.000 0.444 274 S N 1.010 116.428 115.700 -0.471 0.000 4.087 274 S HA 0.220 4.696 4.470 0.010 0.000 0.213 274 S C 0.975 175.406 174.600 -0.281 0.000 1.415 274 S CA -0.462 57.593 58.200 -0.241 0.000 0.893 274 S CB 0.120 63.284 63.200 -0.061 0.000 1.529 274 S HN 0.045 nan 8.310 nan 0.000 0.457 275 V N 0.852 120.622 119.914 -0.240 0.000 2.488 275 V HA 0.156 4.282 4.120 0.010 0.000 0.246 275 V C 1.501 177.634 176.094 0.065 0.000 1.046 275 V CA 1.521 63.761 62.300 -0.100 0.000 1.053 275 V CB -0.507 31.267 31.823 -0.083 0.000 0.679 275 V HN 0.890 nan 8.190 nan 0.000 0.458 276 A N 0.341 123.221 122.820 0.100 0.000 2.978 276 A HA 0.652 4.978 4.320 0.010 0.000 0.341 276 A C -0.238 177.493 177.584 0.246 0.000 1.105 276 A CA -0.411 51.739 52.037 0.188 0.000 0.819 276 A CB 0.073 19.187 19.000 0.190 0.000 1.080 276 A HN 0.329 nan 8.150 nan 0.000 0.476 277 M N 1.372 121.083 119.600 0.184 0.000 2.233 277 M HA 0.150 4.636 4.480 0.010 0.000 0.350 277 M C 1.038 177.201 176.300 -0.228 0.000 1.176 277 M CA -0.443 54.891 55.300 0.056 0.000 1.150 277 M CB 0.845 33.503 32.600 0.096 0.000 1.530 277 M HN 0.714 nan 8.290 nan 0.000 0.459 278 D N 1.653 121.744 120.400 -0.515 0.000 2.218 278 D HA -0.203 4.443 4.640 0.010 0.000 0.204 278 D C 1.515 177.458 176.300 -0.595 0.000 0.976 278 D CA 1.414 54.784 54.000 -1.050 0.000 0.853 278 D CB -0.375 39.921 40.800 -0.840 0.000 0.939 278 D HN 0.637 nan 8.370 nan 0.000 0.481 279 K N -0.212 119.905 120.400 -0.472 0.000 2.152 279 K HA -0.126 4.200 4.320 0.010 0.000 0.206 279 K C 0.707 176.929 176.600 -0.631 0.000 1.048 279 K CA 0.923 56.861 56.287 -0.581 0.000 0.933 279 K CB -0.252 31.794 32.500 -0.758 0.000 0.721 279 K HN 0.236 nan 8.250 nan 0.000 0.447 280 F N -0.055 119.792 119.950 -0.172 0.000 2.684 280 F HA 0.269 4.803 4.527 0.011 0.000 0.298 280 F C 0.870 176.607 175.800 -0.105 0.000 1.120 280 F CA -0.019 57.910 58.000 -0.119 0.000 1.332 280 F CB 1.289 40.231 39.000 -0.097 0.000 0.986 280 F HN 0.197 nan 8.300 nan 0.000 0.524 281 G N -0.041 108.716 108.800 -0.072 0.000 2.198 281 G HA2 -0.349 3.617 3.960 0.010 0.000 0.257 281 G HA3 -0.349 3.617 3.960 0.010 0.000 0.257 281 G C 0.366 175.342 174.900 0.126 0.000 1.042 281 G CA -0.097 44.987 45.100 -0.027 0.000 0.791 281 G HN 0.494 nan 8.290 nan 0.000 0.502 282 F N -1.519 118.467 119.950 0.060 0.000 3.084 282 F HA -0.236 4.298 4.527 0.010 0.000 0.286 282 F C 1.053 176.887 175.800 0.057 0.000 0.855 282 F CA 1.080 59.109 58.000 0.049 0.000 1.091 282 F CB -1.650 37.362 39.000 0.020 0.000 1.177 282 F HN 0.421 nan 8.300 nan 0.000 0.542 283 S N 0.049 115.874 115.700 0.208 0.000 2.566 283 S HA 0.677 5.153 4.470 0.010 0.000 0.298 283 S C -0.618 174.037 174.600 0.091 0.000 1.083 283 S CA -0.777 57.503 58.200 0.134 0.000 0.978 283 S CB 2.084 65.344 63.200 0.098 0.000 1.073 283 S HN 0.198 nan 8.310 nan 0.000 0.491 284 L N 5.623 126.867 121.223 0.036 0.000 2.360 284 L HA 0.362 4.708 4.340 0.010 0.000 0.276 284 L C -1.215 175.553 176.870 -0.170 0.000 1.121 284 L CA -1.346 53.475 54.840 -0.032 0.000 0.845 284 L CB 0.391 42.459 42.059 0.015 0.000 1.143 284 L HN 0.442 nan 8.230 nan 0.000 0.452 285 P HA -0.127 nan 4.420 nan 0.000 0.217 285 P C -1.007 176.234 177.300 -0.098 0.000 1.150 285 P CA 1.300 64.098 63.100 -0.503 0.000 0.832 285 P CB -0.046 30.928 31.700 -1.210 0.000 0.787 286 Y N -6.178 113.954 120.300 -0.280 0.000 2.474 286 Y HA 0.387 4.942 4.550 0.010 0.000 0.326 286 Y C 0.708 176.551 175.900 -0.094 0.000 1.160 286 Y CA -1.107 56.896 58.100 -0.162 0.000 1.056 286 Y CB 0.290 38.646 38.460 -0.173 0.000 1.330 286 Y HN -0.331 nan 8.280 nan 0.000 0.447 287 V N 2.310 122.226 119.914 0.002 0.000 2.546 287 V HA -0.285 3.841 4.120 0.010 0.000 0.254 287 V C 1.134 177.129 176.094 -0.165 0.000 1.076 287 V CA 2.648 64.920 62.300 -0.047 0.000 1.087 287 V CB -0.318 31.508 31.823 0.005 0.000 0.674 287 V HN 0.963 nan 8.190 nan 0.000 0.470 288 Q N -1.190 118.459 119.800 -0.252 0.000 2.322 288 Q HA 0.129 4.475 4.340 0.010 0.000 0.203 288 Q C 0.019 175.530 176.000 -0.815 0.000 0.923 288 Q CA -0.072 55.246 55.803 -0.809 0.000 0.949 288 Q CB -0.047 28.304 28.738 -0.645 0.000 1.039 288 Q HN 0.769 nan 8.270 nan 0.000 0.496 289 Y N -0.098 119.618 120.300 -0.972 0.000 2.359 289 Y HA 0.193 4.748 4.550 0.010 0.000 0.334 289 Y C -0.203 175.267 175.900 -0.717 0.000 1.058 289 Y CA -0.997 56.474 58.100 -1.048 0.000 1.244 289 Y CB 0.298 37.950 38.460 -1.346 0.000 1.187 289 Y HN 0.101 nan 8.280 nan 0.000 0.510 290 F N 4.543 123.805 119.950 -1.146 0.000 2.775 290 F HA 0.477 5.011 4.527 0.010 0.000 0.313 290 F C 0.746 175.995 175.800 -0.919 0.000 1.121 290 F CA -0.526 56.832 58.000 -1.071 0.000 1.206 290 F CB -0.009 38.692 39.000 -0.499 0.000 1.052 290 F HN 0.619 nan 8.300 nan 0.000 0.524 291 G N -0.442 107.524 108.800 -1.389 0.000 2.547 291 G HA2 0.457 4.424 3.960 0.010 0.000 0.291 291 G HA3 0.457 4.424 3.960 0.010 0.000 0.291 291 G C 0.742 175.416 174.900 -0.377 0.000 1.211 291 G CA 0.205 44.844 45.100 -0.769 0.000 0.950 291 G HN 0.769 nan 8.290 nan 0.000 0.504 292 G N -1.673 107.076 108.800 -0.085 0.000 3.594 292 G HA2 -0.157 3.809 3.960 0.010 0.000 0.285 292 G HA3 -0.157 3.809 3.960 0.010 0.000 0.285 292 G C -0.097 174.808 174.900 0.008 0.000 1.551 292 G CA 0.477 45.607 45.100 0.049 0.000 1.061 292 G HN 1.682 nan 8.290 nan 0.000 0.624 293 V N 1.436 121.317 119.914 -0.056 0.000 2.443 293 V HA 0.749 4.875 4.120 0.010 0.000 0.293 293 V C -0.075 175.896 176.094 -0.204 0.000 1.021 293 V CA 0.101 62.349 62.300 -0.086 0.000 0.848 293 V CB 1.381 33.152 31.823 -0.086 0.000 0.998 293 V HN 0.885 nan 8.190 nan 0.000 0.424 294 S N 2.494 118.100 115.700 -0.157 0.000 2.634 294 S HA 0.956 5.433 4.470 0.010 0.000 0.296 294 S C -0.433 174.206 174.600 0.065 0.000 1.104 294 S CA -0.507 57.562 58.200 -0.218 0.000 0.920 294 S CB 2.179 65.042 63.200 -0.562 0.000 1.111 294 S HN 1.139 nan 8.310 nan 0.000 0.493 295 A N 1.450 124.371 122.820 0.169 0.000 2.408 295 A HA 0.797 5.123 4.320 0.010 0.000 0.295 295 A C -1.810 176.012 177.584 0.398 0.000 1.040 295 A CA -0.405 51.780 52.037 0.247 0.000 0.707 295 A CB 0.569 19.650 19.000 0.135 0.000 1.235 295 A HN 0.535 nan 8.150 nan 0.000 0.418 296 L N 1.581 123.087 121.223 0.472 0.000 2.401 296 L HA 0.625 4.971 4.340 0.010 0.000 0.266 296 L C 0.821 177.947 176.870 0.427 0.000 0.991 296 L CA -0.205 54.920 54.840 0.475 0.000 0.818 296 L CB 2.297 44.715 42.059 0.599 0.000 1.321 296 L HN 0.857 nan 8.230 nan 0.000 0.413 297 S N 1.002 116.912 115.700 0.348 0.000 2.608 297 S HA 0.210 4.686 4.470 0.010 0.000 0.261 297 S C 1.073 175.935 174.600 0.436 0.000 1.314 297 S CA -0.212 58.188 58.200 0.334 0.000 0.992 297 S CB 0.815 64.156 63.200 0.236 0.000 0.935 297 S HN 0.719 nan 8.310 nan 0.000 0.564 298 K N 0.083 120.780 120.400 0.495 0.000 2.032 298 K HA -0.202 4.124 4.320 0.010 0.000 0.209 298 K C 2.169 178.986 176.600 0.361 0.000 1.048 298 K CA 1.658 58.276 56.287 0.551 0.000 0.927 298 K CB -0.332 32.486 32.500 0.530 0.000 0.712 298 K HN 0.596 nan 8.250 nan 0.000 0.441 299 Q N 0.875 120.833 119.800 0.262 0.000 2.084 299 Q HA -0.133 4.213 4.340 0.010 0.000 0.202 299 Q C 1.954 178.042 176.000 0.148 0.000 0.978 299 Q CA 1.689 57.598 55.803 0.177 0.000 0.844 299 Q CB -0.019 28.802 28.738 0.137 0.000 0.898 299 Q HN 0.400 nan 8.270 nan 0.000 0.426 300 Q N -1.398 118.509 119.800 0.180 0.000 2.124 300 Q HA -0.137 4.209 4.340 0.010 0.000 0.202 300 Q C 1.732 177.808 176.000 0.126 0.000 0.977 300 Q CA 1.255 57.146 55.803 0.146 0.000 0.850 300 Q CB -0.191 28.660 28.738 0.188 0.000 0.901 300 Q HN 0.348 nan 8.270 nan 0.000 0.429 301 F N 0.657 120.599 119.950 -0.014 0.000 2.084 301 F HA -0.197 4.336 4.527 0.010 0.000 0.296 301 F C 1.708 177.339 175.800 -0.283 0.000 1.111 301 F CA 0.846 58.716 58.000 -0.217 0.000 1.224 301 F CB -0.124 38.625 39.000 -0.419 0.000 0.991 301 F HN 0.006 nan 8.300 nan 0.000 0.471 302 L N 0.575 121.758 121.223 -0.066 0.000 2.079 302 L HA -0.233 4.113 4.340 0.010 0.000 0.210 302 L C 2.901 179.681 176.870 -0.150 0.000 1.081 302 L CA 2.097 56.866 54.840 -0.118 0.000 0.752 302 L CB -1.621 40.475 42.059 0.063 0.000 0.896 302 L HN 0.423 nan 8.230 nan 0.000 0.433 303 S N -0.222 115.425 115.700 -0.088 0.000 2.419 303 S HA -0.159 4.317 4.470 0.010 0.000 0.235 303 S C 1.595 176.123 174.600 -0.119 0.000 1.019 303 S CA 1.271 59.426 58.200 -0.074 0.000 0.982 303 S CB -0.764 62.418 63.200 -0.030 0.000 0.789 303 S HN 0.582 nan 8.310 nan 0.000 0.490 304 I N -1.717 118.733 120.570 -0.201 0.000 3.889 304 I HA 0.397 4.573 4.170 0.010 0.000 0.332 304 I C 0.507 176.464 176.117 -0.267 0.000 1.493 304 I CA -0.188 60.994 61.300 -0.196 0.000 1.158 304 I CB -0.995 36.897 38.000 -0.180 0.000 1.117 304 I HN 0.366 nan 8.210 nan 0.000 0.411 305 N N 2.070 120.588 118.700 -0.304 0.000 2.725 305 N HA -0.187 4.559 4.740 0.010 0.000 0.249 305 N C 0.840 176.047 175.510 -0.504 0.000 1.103 305 N CA 0.340 53.207 53.050 -0.305 0.000 0.707 305 N CB -0.923 37.458 38.487 -0.176 0.000 1.043 305 N HN 0.970 nan 8.380 nan 0.000 0.553 306 G N -0.732 107.478 108.800 -0.984 0.000 2.569 306 G HA2 -0.315 3.651 3.960 0.010 0.000 0.259 306 G HA3 -0.315 3.651 3.960 0.010 0.000 0.259 306 G C -0.354 174.100 174.900 -0.743 0.000 1.263 306 G CA 0.296 44.383 45.100 -1.690 0.000 0.928 306 G HN 0.268 nan 8.290 nan 0.000 0.572 307 F N 2.419 122.047 119.950 -0.537 0.000 2.450 307 F HA 0.628 5.161 4.527 0.010 0.000 0.328 307 F C -1.316 174.364 175.800 -0.201 0.000 1.068 307 F CA -2.367 55.445 58.000 -0.313 0.000 1.007 307 F CB 0.864 39.710 39.000 -0.258 0.000 1.251 307 F HN 0.346 nan 8.300 nan 0.000 0.492 308 P HA 0.101 nan 4.420 nan 0.000 0.271 308 P C -0.358 176.969 177.300 0.044 0.000 1.218 308 P CA -0.026 63.123 63.100 0.080 0.000 0.780 308 P CB 1.078 32.908 31.700 0.216 0.000 0.901 309 N N 1.611 120.320 118.700 0.014 0.000 2.282 309 N HA 0.026 4.772 4.740 0.010 0.000 0.185 309 N C 0.635 176.050 175.510 -0.159 0.000 1.099 309 N CA 0.366 53.370 53.050 -0.077 0.000 0.878 309 N CB -0.111 38.363 38.487 -0.021 0.000 0.993 309 N HN 0.509 nan 8.380 nan 0.000 0.481 310 N N -0.190 118.480 118.700 -0.050 0.000 2.314 310 N HA 0.032 4.778 4.740 0.010 0.000 0.200 310 N C -0.755 174.628 175.510 -0.212 0.000 1.135 310 N CA -0.033 52.977 53.050 -0.067 0.000 0.835 310 N CB 0.170 38.640 38.487 -0.028 0.000 0.989 310 N HN 0.119 nan 8.380 nan 0.000 0.478 311 Y N 0.242 120.378 120.300 -0.273 0.000 2.454 311 Y HA 0.245 4.801 4.550 0.010 0.000 0.345 311 Y C -0.583 175.128 175.900 -0.315 0.000 0.970 311 Y CA -0.883 57.104 58.100 -0.189 0.000 1.204 311 Y CB 0.093 38.449 38.460 -0.173 0.000 1.122 311 Y HN 0.001 nan 8.280 nan 0.000 0.514 312 W N 2.189 123.536 121.300 0.078 0.000 2.551 312 W HA 0.627 5.292 4.660 0.009 0.000 0.330 312 W C 0.462 177.055 176.519 0.123 0.000 1.063 312 W CA -0.246 57.147 57.345 0.081 0.000 1.222 312 W CB 1.623 31.108 29.460 0.043 0.000 1.349 312 W HN 0.857 nan 8.180 nan 0.000 0.536 313 G N 1.371 110.407 108.800 0.392 0.000 2.796 313 G HA2 -0.287 3.679 3.960 0.010 0.000 0.571 313 G HA3 -0.287 3.679 3.960 0.010 0.000 0.571 313 G C -1.301 173.803 174.900 0.340 0.000 1.370 313 G CA -0.919 44.392 45.100 0.353 0.000 0.856 313 G HN 0.779 nan 8.290 nan 0.000 0.538 314 W N 1.047 122.439 121.300 0.152 0.000 2.202 314 W HA 0.539 5.204 4.660 0.010 0.000 0.332 314 W C 0.809 177.379 176.519 0.084 0.000 1.263 314 W CA 1.663 59.080 57.345 0.120 0.000 1.223 314 W CB 0.808 30.324 29.460 0.093 0.000 1.128 314 W HN 2.382 nan 8.180 nan 0.000 0.573 315 G N 2.715 110.955 108.800 -0.933 0.000 2.721 315 G HA2 0.369 4.335 3.960 0.010 0.000 0.686 315 G HA3 0.369 4.335 3.960 0.010 0.000 0.686 315 G C 0.522 175.136 174.900 -0.476 0.000 1.236 315 G CA 0.019 44.457 45.100 -1.103 0.000 0.786 315 G HN 2.115 nan 8.290 nan 0.000 0.616 316 G N 0.482 108.998 108.800 -0.473 0.000 2.304 316 G HA2 -0.203 3.763 3.960 0.010 0.000 0.252 316 G HA3 -0.203 3.763 3.960 0.010 0.000 0.252 316 G C 1.393 175.934 174.900 -0.599 0.000 1.014 316 G CA 1.512 46.421 45.100 -0.319 0.000 0.619 316 G HN 2.244 nan 8.290 nan 0.000 0.525 317 E N 2.011 121.771 120.200 -0.733 0.000 2.150 317 E HA -0.139 4.217 4.350 0.010 0.000 0.193 317 E C 1.775 177.977 176.600 -0.663 0.000 0.985 317 E CA 2.000 57.793 56.400 -1.012 0.000 0.814 317 E CB -0.599 28.735 29.700 -0.611 0.000 0.752 317 E HN 0.589 nan 8.360 nan 0.000 0.466 318 D N 1.251 121.369 120.400 -0.469 0.000 2.194 318 D HA -0.159 4.487 4.640 0.010 0.000 0.204 318 D C 1.321 177.485 176.300 -0.226 0.000 0.964 318 D CA 0.843 54.635 54.000 -0.346 0.000 0.846 318 D CB -0.515 40.093 40.800 -0.320 0.000 0.962 318 D HN 0.169 nan 8.370 nan 0.000 0.490 319 D N 0.915 121.199 120.400 -0.193 0.000 2.178 319 D HA -0.150 4.496 4.640 0.010 0.000 0.202 319 D C 1.573 177.829 176.300 -0.073 0.000 0.974 319 D CA 1.092 55.050 54.000 -0.069 0.000 0.841 319 D CB -0.212 40.581 40.800 -0.012 0.000 0.953 319 D HN 0.343 nan 8.370 nan 0.000 0.478 320 D N 0.758 121.026 120.400 -0.219 0.000 2.117 320 D HA -0.110 4.536 4.640 0.010 0.000 0.197 320 D C 2.242 178.441 176.300 -0.169 0.000 0.987 320 D CA 0.761 54.655 54.000 -0.177 0.000 0.829 320 D CB -0.009 40.570 40.800 -0.369 0.000 0.961 320 D HN 0.094 nan 8.370 nan 0.000 0.460 321 I N -0.281 120.125 120.570 -0.274 0.000 2.179 321 I HA -0.249 3.927 4.170 0.010 0.000 0.242 321 I C 2.045 177.977 176.117 -0.309 0.000 1.088 321 I CA 0.980 62.103 61.300 -0.296 0.000 1.357 321 I CB -0.488 37.232 38.000 -0.466 0.000 1.051 321 I HN 0.198 nan 8.210 nan 0.000 0.409 322 Y N 2.532 122.580 120.300 -0.419 0.000 2.114 322 Y HA -0.336 4.220 4.550 0.010 0.000 0.282 322 Y C 2.417 178.088 175.900 -0.380 0.000 1.165 322 Y CA 1.937 59.745 58.100 -0.487 0.000 1.148 322 Y CB -0.393 37.865 38.460 -0.337 0.000 0.972 322 Y HN 0.202 nan 8.280 nan 0.000 0.504 323 N N 0.446 119.021 118.700 -0.208 0.000 2.120 323 N HA -0.165 4.581 4.740 0.010 0.000 0.188 323 N C 1.885 177.158 175.510 -0.394 0.000 1.024 323 N CA 1.656 54.486 53.050 -0.367 0.000 0.852 323 N CB -0.462 37.949 38.487 -0.128 0.000 1.003 323 N HN 0.444 nan 8.380 nan 0.000 0.424 324 R N 0.608 121.005 120.500 -0.171 0.000 2.117 324 R HA -0.050 4.296 4.340 0.010 0.000 0.243 324 R C 2.218 178.418 176.300 -0.167 0.000 1.143 324 R CA 0.853 56.914 56.100 -0.064 0.000 0.968 324 R CB -0.433 29.820 30.300 -0.077 0.000 0.863 324 R HN 0.268 nan 8.270 nan 0.000 0.444 325 L N -0.169 120.849 121.223 -0.343 0.000 2.056 325 L HA -0.133 4.213 4.340 0.010 0.000 0.207 325 L C 2.714 179.377 176.870 -0.345 0.000 1.078 325 L CA 1.228 55.855 54.840 -0.356 0.000 0.749 325 L CB -0.659 41.083 42.059 -0.527 0.000 0.901 325 L HN 0.232 nan 8.230 nan 0.000 0.433 326 A N 0.064 122.578 122.820 -0.511 0.000 1.898 326 A HA -0.171 4.155 4.320 0.010 0.000 0.216 326 A C 2.051 179.475 177.584 -0.267 0.000 1.181 326 A CA 1.266 53.024 52.037 -0.465 0.000 0.620 326 A CB -0.932 17.675 19.000 -0.654 0.000 0.819 326 A HN 0.367 nan 8.150 nan 0.000 0.442 327 F N -1.348 118.507 119.950 -0.159 0.000 2.583 327 F HA -0.046 4.487 4.527 0.010 0.000 0.297 327 F C 1.864 177.607 175.800 -0.096 0.000 1.131 327 F CA 0.402 58.338 58.000 -0.107 0.000 1.467 327 F CB 0.227 39.171 39.000 -0.093 0.000 1.097 327 F HN 0.031 nan 8.300 nan 0.000 0.586 328 R N -0.157 120.370 120.500 0.045 0.000 2.577 328 R HA 0.265 4.611 4.340 0.010 0.000 0.344 328 R C 0.905 177.189 176.300 -0.027 0.000 1.037 328 R CA -0.100 56.001 56.100 0.002 0.000 1.102 328 R CB 0.078 30.362 30.300 -0.026 0.000 1.313 328 R HN 0.127 nan 8.270 nan 0.000 0.561 329 G N 0.658 109.434 108.800 -0.040 0.000 2.168 329 G HA2 -0.317 3.649 3.960 0.010 0.000 0.257 329 G HA3 -0.317 3.649 3.960 0.010 0.000 0.257 329 G C 0.148 175.008 174.900 -0.065 0.000 0.997 329 G CA 0.653 45.725 45.100 -0.047 0.000 0.708 329 G HN 0.249 nan 8.290 nan 0.000 0.520 330 M N 0.774 120.312 119.600 -0.104 0.000 2.423 330 M HA 0.569 5.055 4.480 0.010 0.000 0.335 330 M C 0.780 176.982 176.300 -0.163 0.000 1.177 330 M CA -0.204 55.033 55.300 -0.105 0.000 1.038 330 M CB 1.971 34.511 32.600 -0.099 0.000 1.641 330 M HN 0.424 nan 8.290 nan 0.000 0.455 331 S N 1.095 116.726 115.700 -0.115 0.000 2.801 331 S HA 0.796 5.272 4.470 0.010 0.000 0.312 331 S C -0.628 173.912 174.600 -0.099 0.000 1.112 331 S CA -0.869 57.252 58.200 -0.131 0.000 0.943 331 S CB 1.447 64.607 63.200 -0.067 0.000 1.269 331 S HN 0.469 nan 8.310 nan 0.000 0.558 332 V N 1.698 121.585 119.914 -0.046 0.000 2.417 332 V HA 0.658 4.784 4.120 0.010 0.000 0.291 332 V C 0.169 176.300 176.094 0.061 0.000 1.024 332 V CA -0.553 61.771 62.300 0.040 0.000 0.861 332 V CB 1.263 33.154 31.823 0.114 0.000 0.985 332 V HN 0.965 nan 8.190 nan 0.000 0.436 333 S N 5.997 121.733 115.700 0.059 0.000 2.565 333 S HA 0.784 5.260 4.470 0.010 0.000 0.290 333 S C -0.471 174.090 174.600 -0.066 0.000 1.150 333 S CA -0.666 57.517 58.200 -0.029 0.000 1.058 333 S CB 0.837 63.980 63.200 -0.094 0.000 1.032 333 S HN 0.753 nan 8.310 nan 0.000 0.510 334 R N 2.432 122.871 120.500 -0.103 0.000 2.668 334 R HA 0.495 4.841 4.340 0.010 0.000 0.272 334 R C -2.698 173.521 176.300 -0.135 0.000 1.019 334 R CA -1.709 54.327 56.100 -0.106 0.000 0.894 334 R CB 1.852 32.151 30.300 -0.002 0.000 1.228 334 R HN 0.549 nan 8.270 nan 0.000 0.460 335 P HA 0.021 nan 4.420 nan 0.000 0.274 335 P C -0.918 176.351 177.300 -0.050 0.000 1.256 335 P CA -0.442 62.602 63.100 -0.093 0.000 0.795 335 P CB 0.559 32.219 31.700 -0.066 0.000 1.038 336 N N -0.485 118.196 118.700 -0.032 0.000 2.354 336 N HA 0.065 4.811 4.740 0.010 0.000 0.246 336 N C 0.971 176.474 175.510 -0.012 0.000 1.285 336 N CA -0.475 52.563 53.050 -0.020 0.000 0.925 336 N CB 0.509 38.984 38.487 -0.020 0.000 1.174 336 N HN 0.365 nan 8.380 nan 0.000 0.478 337 A N 0.599 123.418 122.820 -0.001 0.000 2.178 337 A HA -0.026 4.300 4.320 0.010 0.000 0.218 337 A C 1.847 179.430 177.584 -0.003 0.000 1.157 337 A CA 0.772 52.817 52.037 0.013 0.000 0.689 337 A CB -0.446 18.571 19.000 0.028 0.000 0.787 337 A HN 0.519 nan 8.150 nan 0.000 0.465 338 V N -0.215 119.684 119.914 -0.024 0.000 2.403 338 V HA -0.103 4.023 4.120 0.010 0.000 0.239 338 V C 2.259 178.331 176.094 -0.038 0.000 1.041 338 V CA 1.457 63.727 62.300 -0.050 0.000 1.051 338 V CB -0.481 31.308 31.823 -0.056 0.000 0.704 338 V HN 0.727 nan 8.190 nan 0.000 0.472 339 I N 0.638 121.195 120.570 -0.022 0.000 3.001 339 I HA 0.107 4.283 4.170 0.010 0.000 0.268 339 I C 1.713 177.841 176.117 0.019 0.000 1.267 339 I CA 1.792 63.096 61.300 0.006 0.000 1.472 339 I CB -0.686 37.325 38.000 0.018 0.000 1.089 339 I HN 0.135 nan 8.210 nan 0.000 0.468 340 G N 1.282 110.085 108.800 0.006 0.000 3.233 340 G HA2 0.106 4.072 3.960 0.010 0.000 0.227 340 G HA3 0.106 4.072 3.960 0.010 0.000 0.227 340 G C 0.388 175.313 174.900 0.043 0.000 1.175 340 G CA -0.490 44.616 45.100 0.009 0.000 0.781 340 G HN 0.273 nan 8.290 nan 0.000 0.542 341 K N 0.368 120.798 120.400 0.050 0.000 2.451 341 K HA 0.301 4.627 4.320 0.010 0.000 0.280 341 K C -0.546 176.135 176.600 0.136 0.000 1.020 341 K CA 0.044 56.404 56.287 0.122 0.000 1.008 341 K CB 1.005 33.505 32.500 0.000 0.000 0.917 341 K HN 0.075 nan 8.250 nan 0.000 0.478 342 C N 1.900 121.320 119.300 0.200 0.000 2.994 342 C HA 0.492 4.958 4.460 0.010 0.000 0.304 342 C C -0.257 174.812 174.990 0.131 0.000 1.273 342 C CA -0.930 58.169 59.018 0.134 0.000 1.537 342 C CB 2.063 29.867 27.740 0.106 0.000 2.001 342 C HN 0.787 nan 8.230 nan 0.000 0.471 343 R N 1.475 122.033 120.500 0.098 0.000 2.599 343 R HA 0.641 4.987 4.340 0.010 0.000 0.295 343 R C -1.034 175.320 176.300 0.090 0.000 0.963 343 R CA -0.484 55.673 56.100 0.095 0.000 0.883 343 R CB 1.942 32.340 30.300 0.163 0.000 1.171 343 R HN 0.706 nan 8.270 nan 0.000 0.450 344 M N 4.479 124.075 119.600 -0.006 0.000 2.227 344 M HA 0.401 4.887 4.480 0.010 0.000 0.335 344 M C -0.744 175.430 176.300 -0.210 0.000 1.053 344 M CA -0.730 54.523 55.300 -0.079 0.000 0.973 344 M CB 1.203 33.745 32.600 -0.097 0.000 1.623 344 M HN 0.582 nan 8.290 nan 0.000 0.434 345 I N 5.624 125.925 120.570 -0.449 0.000 2.662 345 I HA 0.015 4.191 4.170 0.010 0.000 0.285 345 I C 0.644 176.564 176.117 -0.327 0.000 1.161 345 I CA -0.098 60.782 61.300 -0.698 0.000 1.415 345 I CB -0.015 37.367 38.000 -1.030 0.000 1.385 345 I HN 0.557 nan 8.210 nan 0.000 0.552 346 R N 5.774 126.133 120.500 -0.235 0.000 2.522 346 R HA 0.167 4.513 4.340 0.010 0.000 0.284 346 R C -0.408 175.851 176.300 -0.068 0.000 1.032 346 R CA 0.112 56.096 56.100 -0.193 0.000 1.049 346 R CB 0.057 30.278 30.300 -0.131 0.000 0.956 346 R HN 0.754 nan 8.270 nan 0.000 0.422 347 H N -2.437 116.597 119.070 -0.061 0.000 2.981 347 H HA 0.458 5.020 4.556 0.010 0.000 0.327 347 H C -1.074 174.225 175.328 -0.047 0.000 1.342 347 H CA -0.841 55.200 56.048 -0.010 0.000 1.123 347 H CB 0.652 30.468 29.762 0.089 0.000 1.851 347 H HN 0.326 nan 8.280 nan 0.000 0.531 348 S N -0.095 115.703 115.700 0.163 0.000 2.687 348 S HA 0.407 4.883 4.470 0.010 0.000 0.283 348 S C -0.006 174.692 174.600 0.163 0.000 1.170 348 S CA -0.931 57.309 58.200 0.067 0.000 1.008 348 S CB 1.038 64.245 63.200 0.012 0.000 1.026 348 S HN 0.666 nan 8.310 nan 0.000 0.541 349 R N 1.886 122.402 120.500 0.027 0.000 2.522 349 R HA 0.032 4.378 4.340 0.010 0.000 0.284 349 R C -0.626 175.658 176.300 -0.026 0.000 1.032 349 R CA 0.332 56.424 56.100 -0.014 0.000 1.049 349 R CB -0.123 30.103 30.300 -0.123 0.000 0.956 349 R HN 0.520 nan 8.270 nan 0.000 0.422 350 D N 4.031 124.394 120.400 -0.062 0.000 2.382 350 D HA 0.026 4.672 4.640 0.010 0.000 0.245 350 D C -0.148 176.126 176.300 -0.043 0.000 1.120 350 D CA 0.202 54.145 54.000 -0.094 0.000 0.890 350 D CB 0.790 41.474 40.800 -0.194 0.000 1.201 350 D HN 0.401 nan 8.370 nan 0.000 0.433 351 K N 1.659 122.040 120.400 -0.032 0.000 2.414 351 K HA -0.031 4.295 4.320 0.010 0.000 0.272 351 K C 0.575 177.193 176.600 0.031 0.000 0.993 351 K CA -0.076 56.212 56.287 0.002 0.000 0.964 351 K CB 0.519 33.019 32.500 0.000 0.000 0.925 351 K HN 0.257 nan 8.250 nan 0.000 0.487 352 K N 0.435 120.875 120.400 0.067 0.000 3.548 352 K HA -0.188 4.138 4.320 0.010 0.000 0.296 352 K C -0.456 176.258 176.600 0.191 0.000 1.324 352 K CA 1.083 57.443 56.287 0.122 0.000 0.976 352 K CB -1.813 30.767 32.500 0.133 0.000 1.294 352 K HN 0.741 nan 8.250 nan 0.000 0.464 353 N N 1.216 120.007 118.700 0.153 0.000 2.571 353 N HA 0.112 4.859 4.740 0.010 0.000 0.298 353 N C -0.838 174.799 175.510 0.211 0.000 1.671 353 N CA -0.156 53.027 53.050 0.222 0.000 0.900 353 N CB 0.627 39.199 38.487 0.142 0.000 1.365 353 N HN 0.102 nan 8.380 nan 0.000 0.493 354 E N 0.380 120.681 120.200 0.167 0.000 2.409 354 E HA 0.232 4.588 4.350 0.010 0.000 0.257 354 E C -2.275 174.455 176.600 0.217 0.000 1.150 354 E CA -1.459 55.018 56.400 0.129 0.000 0.942 354 E CB 0.138 29.893 29.700 0.092 0.000 0.979 354 E HN 0.227 nan 8.360 nan 0.000 0.447 355 P HA -0.084 nan 4.420 nan 0.000 0.262 355 P C -0.708 176.730 177.300 0.231 0.000 1.182 355 P CA 0.205 63.489 63.100 0.306 0.000 0.761 355 P CB 0.323 32.136 31.700 0.189 0.000 0.795 356 N N 5.155 123.995 118.700 0.232 0.000 2.402 356 N HA 0.104 4.850 4.740 0.010 0.000 0.252 356 N C -1.692 173.857 175.510 0.066 0.000 1.118 356 N CA -2.225 50.911 53.050 0.144 0.000 0.945 356 N CB 0.168 38.739 38.487 0.140 0.000 1.147 356 N HN 0.164 nan 8.380 nan 0.000 0.495 357 P HA -0.107 nan 4.420 nan 0.000 0.221 357 P C 0.329 177.664 177.300 0.057 0.000 1.145 357 P CA 1.341 64.484 63.100 0.072 0.000 0.795 357 P CB 0.309 32.055 31.700 0.077 0.000 0.775 358 Q N -0.897 118.922 119.800 0.032 0.000 2.408 358 Q HA 0.041 4.387 4.340 0.010 0.000 0.205 358 Q C 2.160 178.155 176.000 -0.008 0.000 0.919 358 Q CA -0.040 55.778 55.803 0.024 0.000 0.932 358 Q CB -0.297 28.442 28.738 0.002 0.000 1.058 358 Q HN 0.354 nan 8.270 nan 0.000 0.517 359 R N 0.721 121.178 120.500 -0.072 0.000 2.113 359 R HA -0.208 4.138 4.340 0.010 0.000 0.244 359 R C 1.496 177.763 176.300 -0.054 0.000 1.142 359 R CA 1.937 57.990 56.100 -0.078 0.000 0.953 359 R CB -1.050 29.110 30.300 -0.235 0.000 0.860 359 R HN 0.211 nan 8.270 nan 0.000 0.438 360 F N 1.230 121.246 119.950 0.109 0.000 2.216 360 F HA -0.148 4.385 4.527 0.011 0.000 0.300 360 F C 2.191 178.034 175.800 0.072 0.000 1.085 360 F CA 1.337 59.383 58.000 0.077 0.000 1.326 360 F CB -0.231 38.803 39.000 0.055 0.000 1.027 360 F HN 0.201 nan 8.300 nan 0.000 0.497 361 D N -0.273 120.267 120.400 0.233 0.000 2.213 361 D HA -0.044 4.602 4.640 0.010 0.000 0.205 361 D C 2.183 178.614 176.300 0.217 0.000 0.961 361 D CA 0.719 54.840 54.000 0.202 0.000 0.853 361 D CB 0.103 41.014 40.800 0.186 0.000 0.967 361 D HN 0.043 nan 8.370 nan 0.000 0.496 362 R N 0.033 120.623 120.500 0.151 0.000 2.075 362 R HA 0.001 4.347 4.340 0.010 0.000 0.232 362 R C 2.364 178.800 176.300 0.228 0.000 1.126 362 R CA 0.842 57.019 56.100 0.128 0.000 0.963 362 R CB -0.351 29.844 30.300 -0.176 0.000 0.858 362 R HN 0.276 nan 8.270 nan 0.000 0.435 363 I N 0.914 121.632 120.570 0.247 0.000 2.502 363 I HA -0.269 3.907 4.170 0.010 0.000 0.258 363 I C 2.161 178.346 176.117 0.113 0.000 1.172 363 I CA 1.102 62.525 61.300 0.206 0.000 1.430 363 I CB -0.139 37.971 38.000 0.183 0.000 1.086 363 I HN 0.222 nan 8.210 nan 0.000 0.440 364 A N -1.056 121.768 122.820 0.008 0.000 2.218 364 A HA -0.043 4.283 4.320 0.010 0.000 0.209 364 A C 1.303 178.652 177.584 -0.391 0.000 1.168 364 A CA 0.636 52.563 52.037 -0.184 0.000 0.804 364 A CB -0.621 18.208 19.000 -0.284 0.000 0.834 364 A HN 0.507 nan 8.150 nan 0.000 0.482 365 H N -1.674 117.461 119.070 0.108 0.000 2.581 365 H HA 0.155 4.717 4.556 0.010 0.000 0.275 365 H C 1.566 176.933 175.328 0.065 0.000 1.126 365 H CA 0.510 56.596 56.048 0.064 0.000 1.097 365 H CB 0.322 30.103 29.762 0.032 0.000 1.626 365 H HN 0.287 nan 8.280 nan 0.000 0.565 366 T N 0.765 115.431 114.554 0.187 0.000 2.624 366 T HA -0.296 4.060 4.350 0.010 0.000 0.268 366 T C 2.072 176.818 174.700 0.077 0.000 1.041 366 T CA 1.989 64.209 62.100 0.201 0.000 1.159 366 T CB -0.032 69.016 68.868 0.300 0.000 0.863 366 T HN 0.286 nan 8.240 nan 0.000 0.434 367 K N 1.633 121.965 120.400 -0.112 0.000 2.077 367 K HA -0.225 4.101 4.320 0.010 0.000 0.213 367 K C 2.292 178.699 176.600 -0.321 0.000 1.051 367 K CA 2.119 57.980 56.287 -0.711 0.000 0.929 367 K CB -0.225 31.600 32.500 -1.125 0.000 0.715 367 K HN 0.656 nan 8.250 nan 0.000 0.451 368 E N -0.908 119.203 120.200 -0.148 0.000 2.075 368 E HA -0.091 4.265 4.350 0.010 0.000 0.190 368 E C 1.848 178.424 176.600 -0.039 0.000 0.969 368 E CA 1.500 57.849 56.400 -0.084 0.000 0.815 368 E CB -0.774 28.902 29.700 -0.040 0.000 0.776 368 E HN 0.473 nan 8.360 nan 0.000 0.457 369 T N 0.848 115.407 114.554 0.009 0.000 2.929 369 T HA -0.143 4.213 4.350 0.010 0.000 0.271 369 T C 2.185 176.891 174.700 0.011 0.000 1.085 369 T CA 1.500 63.612 62.100 0.019 0.000 1.125 369 T CB -0.700 68.201 68.868 0.056 0.000 0.874 369 T HN 0.382 nan 8.240 nan 0.000 0.494 370 M N 0.181 119.782 119.600 0.001 0.000 2.549 370 M HA 0.218 4.704 4.480 0.010 0.000 0.260 370 M C 1.635 177.910 176.300 -0.040 0.000 1.076 370 M CA 1.282 56.575 55.300 -0.012 0.000 1.090 370 M CB -0.787 31.810 32.600 -0.004 0.000 1.418 370 M HN 0.179 nan 8.290 nan 0.000 0.486 371 L N 0.507 121.704 121.223 -0.044 0.000 2.270 371 L HA 0.028 4.375 4.340 0.010 0.000 0.210 371 L C 2.628 179.477 176.870 -0.035 0.000 1.104 371 L CA 1.003 55.815 54.840 -0.047 0.000 0.804 371 L CB -0.383 41.645 42.059 -0.052 0.000 0.937 371 L HN 0.536 nan 8.230 nan 0.000 0.450 372 S N -2.887 112.798 115.700 -0.024 0.000 2.497 372 S HA 0.053 4.529 4.470 0.010 0.000 0.218 372 S C 0.442 175.038 174.600 -0.006 0.000 1.023 372 S CA -0.286 57.906 58.200 -0.014 0.000 0.913 372 S CB 0.101 63.294 63.200 -0.012 0.000 0.800 372 S HN 0.254 nan 8.310 nan 0.000 0.505 373 D N 0.416 120.814 120.400 -0.003 0.000 2.440 373 D HA 0.667 5.313 4.640 0.010 0.000 0.239 373 D C 0.186 176.481 176.300 -0.009 0.000 1.084 373 D CA 0.329 54.334 54.000 0.008 0.000 0.843 373 D CB 1.128 41.945 40.800 0.028 0.000 1.097 373 D HN 0.383 nan 8.370 nan 0.000 0.531 374 G N 2.412 111.199 108.800 -0.021 0.000 2.513 374 G HA2 -0.072 3.894 3.960 0.010 0.000 0.182 374 G HA3 -0.072 3.894 3.960 0.010 0.000 0.182 374 G C 0.452 175.314 174.900 -0.063 0.000 1.190 374 G CA -0.306 44.754 45.100 -0.066 0.000 0.987 374 G HN 0.449 nan 8.290 nan 0.000 0.479 375 L N 1.221 122.368 121.223 -0.128 0.000 2.042 375 L HA -0.122 4.224 4.340 0.010 0.000 0.210 375 L C 2.860 179.731 176.870 0.002 0.000 1.076 375 L CA 2.515 57.315 54.840 -0.065 0.000 0.749 375 L CB -0.367 41.614 42.059 -0.129 0.000 0.893 375 L HN 0.718 nan 8.230 nan 0.000 0.432 376 N N -1.300 117.388 118.700 -0.019 0.000 2.520 376 N HA -0.146 4.600 4.740 0.010 0.000 0.185 376 N C 1.230 176.751 175.510 0.019 0.000 1.068 376 N CA 1.250 54.303 53.050 0.004 0.000 0.911 376 N CB -0.452 38.028 38.487 -0.011 0.000 0.961 376 N HN 0.342 nan 8.380 nan 0.000 0.446 377 S N -1.388 114.325 115.700 0.022 0.000 2.650 377 S HA 0.266 4.742 4.470 0.010 0.000 0.240 377 S C 0.162 174.799 174.600 0.062 0.000 1.007 377 S CA -0.874 57.347 58.200 0.036 0.000 0.984 377 S CB -0.373 62.844 63.200 0.028 0.000 0.910 377 S HN 0.202 nan 8.310 nan 0.000 0.509 378 L N 3.928 125.200 121.223 0.082 0.000 2.410 378 L HA 0.580 4.926 4.340 0.010 0.000 0.273 378 L C -0.164 176.806 176.870 0.167 0.000 1.152 378 L CA 1.005 55.928 54.840 0.139 0.000 0.855 378 L CB 0.649 42.811 42.059 0.173 0.000 1.129 378 L HN 0.450 nan 8.230 nan 0.000 0.463 379 T N 2.680 117.355 114.554 0.201 0.000 2.952 379 T HA 0.724 5.080 4.350 0.010 0.000 0.305 379 T C -0.891 173.957 174.700 0.246 0.000 1.064 379 T CA -0.498 61.681 62.100 0.132 0.000 1.008 379 T CB 1.214 70.128 68.868 0.075 0.000 1.078 379 T HN 0.787 nan 8.240 nan 0.000 0.459 380 Y N -0.084 120.253 120.300 0.061 0.000 2.741 380 Y HA 0.769 5.324 4.550 0.010 0.000 0.339 380 Y C -1.918 174.018 175.900 0.060 0.000 1.226 380 Y CA -1.742 56.398 58.100 0.066 0.000 1.072 380 Y CB 1.426 39.925 38.460 0.065 0.000 1.331 380 Y HN 0.729 nan 8.280 nan 0.000 0.453 381 M N 2.432 122.130 119.600 0.163 0.000 2.327 381 M HA 0.521 5.007 4.480 0.010 0.000 0.298 381 M C -1.521 174.899 176.300 0.200 0.000 1.065 381 M CA -1.146 54.193 55.300 0.066 0.000 0.916 381 M CB 2.524 35.156 32.600 0.053 0.000 1.630 381 M HN 0.517 nan 8.290 nan 0.000 0.442 382 V N 4.765 124.778 119.914 0.165 0.000 2.405 382 V HA 0.110 4.236 4.120 0.010 0.000 0.264 382 V C 1.070 177.236 176.094 0.120 0.000 1.048 382 V CA 0.084 62.497 62.300 0.188 0.000 0.966 382 V CB 0.574 32.504 31.823 0.179 0.000 1.015 382 V HN 0.860 nan 8.190 nan 0.000 0.477 383 L N 3.266 124.561 121.223 0.120 0.000 2.270 383 L HA 0.305 4.652 4.340 0.010 0.000 0.210 383 L C 0.952 177.869 176.870 0.078 0.000 1.104 383 L CA 0.827 55.722 54.840 0.091 0.000 0.804 383 L CB 0.174 42.289 42.059 0.094 0.000 0.937 383 L HN 0.769 nan 8.230 nan 0.000 0.450 384 E N -0.618 119.635 120.200 0.087 0.000 2.431 384 E HA 0.249 4.605 4.350 0.010 0.000 0.287 384 E C -1.855 174.788 176.600 0.073 0.000 1.032 384 E CA -0.402 56.039 56.400 0.068 0.000 0.839 384 E CB 2.232 31.968 29.700 0.060 0.000 1.218 384 E HN -0.259 nan 8.360 nan 0.000 0.424 385 V N 3.904 123.848 119.914 0.049 0.000 2.350 385 V HA 0.324 4.450 4.120 0.010 0.000 0.285 385 V C -0.574 175.513 176.094 -0.013 0.000 1.014 385 V CA -0.522 61.805 62.300 0.046 0.000 0.831 385 V CB 1.392 33.250 31.823 0.057 0.000 1.000 385 V HN 0.579 nan 8.190 nan 0.000 0.433 386 Q N 4.962 124.743 119.800 -0.031 0.000 2.307 386 Q HA 0.580 4.926 4.340 0.010 0.000 0.262 386 Q C -0.732 175.136 176.000 -0.220 0.000 0.961 386 Q CA -0.820 54.882 55.803 -0.169 0.000 0.882 386 Q CB 2.180 30.798 28.738 -0.200 0.000 1.264 386 Q HN 0.492 nan 8.270 nan 0.000 0.446 387 R N 2.726 123.040 120.500 -0.310 0.000 2.310 387 R HA 0.406 4.752 4.340 0.010 0.000 0.324 387 R C -1.102 174.958 176.300 -0.400 0.000 0.955 387 R CA -0.352 55.591 56.100 -0.261 0.000 0.830 387 R CB 0.612 30.815 30.300 -0.162 0.000 1.154 387 R HN 0.624 nan 8.270 nan 0.000 0.458 388 Y N 2.483 122.591 120.300 -0.320 0.000 2.587 388 Y HA 0.294 4.848 4.550 0.008 0.000 0.337 388 Y C -1.096 174.634 175.900 -0.284 0.000 1.065 388 Y CA -2.172 55.702 58.100 -0.376 0.000 1.126 388 Y CB 1.848 39.869 38.460 -0.732 0.000 1.279 388 Y HN 0.336 nan 8.280 nan 0.000 0.489 389 P HA -0.152 nan 4.420 nan 0.000 0.216 389 P C 0.876 178.142 177.300 -0.056 0.000 1.150 389 P CA 1.743 64.816 63.100 -0.046 0.000 0.837 389 P CB 0.466 32.144 31.700 -0.036 0.000 0.786 390 L N -2.520 118.682 121.223 -0.036 0.000 2.567 390 L HA 0.140 4.486 4.340 0.010 0.000 0.225 390 L C 0.638 177.752 176.870 0.408 0.000 1.119 390 L CA -0.037 54.861 54.840 0.097 0.000 0.871 390 L CB -0.309 41.868 42.059 0.196 0.000 1.036 390 L HN 0.088 nan 8.230 nan 0.000 0.459 391 Y N -4.746 115.641 120.300 0.144 0.000 2.765 391 Y HA 0.415 4.970 4.550 0.008 0.000 0.350 391 Y C -0.961 174.963 175.900 0.040 0.000 1.196 391 Y CA -1.435 56.719 58.100 0.090 0.000 1.119 391 Y CB 0.504 39.017 38.460 0.089 0.000 1.368 391 Y HN -0.362 nan 8.280 nan 0.000 0.463 392 T N 2.568 117.182 114.554 0.100 0.000 2.794 392 T HA 0.482 4.838 4.350 0.010 0.000 0.280 392 T C -1.188 173.625 174.700 0.189 0.000 0.987 392 T CA -0.813 61.293 62.100 0.010 0.000 0.993 392 T CB 1.084 69.837 68.868 -0.190 0.000 0.939 392 T HN 0.658 nan 8.240 nan 0.000 0.449 393 K N 3.924 124.445 120.400 0.201 0.000 2.376 393 K HA 0.595 4.921 4.320 0.010 0.000 0.257 393 K C -1.283 175.399 176.600 0.137 0.000 0.939 393 K CA -0.682 55.724 56.287 0.197 0.000 0.809 393 K CB 0.870 33.543 32.500 0.288 0.000 1.121 393 K HN 0.549 nan 8.250 nan 0.000 0.425 394 I N 3.707 124.358 120.570 0.135 0.000 2.382 394 I HA 0.188 4.364 4.170 0.010 0.000 0.286 394 I C -0.379 175.816 176.117 0.130 0.000 1.002 394 I CA -0.841 60.539 61.300 0.134 0.000 1.135 394 I CB 2.029 40.120 38.000 0.152 0.000 1.288 394 I HN 0.528 nan 8.210 nan 0.000 0.448 395 T N 6.404 121.037 114.554 0.131 0.000 2.771 395 T HA 0.483 4.839 4.350 0.010 0.000 0.291 395 T C 0.093 174.878 174.700 0.141 0.000 0.954 395 T CA -0.455 61.730 62.100 0.141 0.000 1.045 395 T CB 1.163 70.113 68.868 0.136 0.000 0.917 395 T HN 0.448 nan 8.240 nan 0.000 0.484 396 V N 0.297 120.296 119.914 0.141 0.000 3.074 396 V HA 0.780 4.906 4.120 0.010 0.000 0.314 396 V C -1.044 175.145 176.094 0.158 0.000 1.117 396 V CA -1.307 61.094 62.300 0.168 0.000 1.014 396 V CB 2.361 34.281 31.823 0.161 0.000 1.057 396 V HN 0.643 nan 8.190 nan 0.000 0.438 397 D N 1.262 121.773 120.400 0.185 0.000 2.460 397 D HA 0.442 5.088 4.640 0.010 0.000 0.232 397 D C 0.550 176.970 176.300 0.199 0.000 1.079 397 D CA -0.511 53.586 54.000 0.162 0.000 0.864 397 D CB 1.073 41.952 40.800 0.131 0.000 1.048 397 D HN 0.739 nan 8.370 nan 0.000 0.523 398 I N 1.101 121.788 120.570 0.196 0.000 3.855 398 I HA 0.527 4.703 4.170 0.010 0.000 0.327 398 I C 0.997 177.301 176.117 0.312 0.000 1.359 398 I CA -0.370 61.069 61.300 0.231 0.000 1.142 398 I CB -0.381 37.702 38.000 0.139 0.000 1.041 398 I HN 0.437 nan 8.210 nan 0.000 0.403 399 G N 2.022 110.965 108.800 0.240 0.000 2.681 399 G HA2 -0.181 3.785 3.960 0.010 0.000 0.220 399 G HA3 -0.181 3.785 3.960 0.010 0.000 0.220 399 G C -0.158 174.802 174.900 0.099 0.000 1.353 399 G CA -0.147 45.065 45.100 0.187 0.000 0.872 399 G HN 0.711 nan 8.290 nan 0.000 0.557 400 T N -1.628 112.843 114.554 -0.139 0.000 2.930 400 T HA 0.749 5.105 4.350 0.010 0.000 0.290 400 T C -3.116 170.988 174.700 -0.993 0.000 1.052 400 T CA -1.413 60.347 62.100 -0.567 0.000 1.017 400 T CB 2.331 71.006 68.868 -0.321 0.000 1.137 400 T HN 0.549 nan 8.240 nan 0.000 0.511 401 P HA 0.303 nan 4.420 nan 0.000 0.266 401 P C -0.487 176.483 177.300 -0.551 0.000 1.215 401 P CA 0.074 62.304 63.100 -1.450 0.000 0.763 401 P CB 0.350 31.408 31.700 -1.071 0.000 0.806 402 S N 0.000 115.531 115.700 -0.282 0.000 2.498 402 S HA 0.000 4.476 4.470 0.010 0.000 0.327 402 S CA 0.000 58.127 58.200 -0.122 0.000 1.107 402 S CB 0.000 63.151 63.200 -0.081 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517