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 3b2z_1_G DATA FIRST_RESID 215 DATA SEQUENCE SLSRFVETLV VADDKMAAFH GAGLKRYLLT VMAAAAKAFK HPSIRNPVSL DATA SEQUENCE VVTRLVILGS GEEGPQVGPS AAQTLRSFcA WQRGLNTPED SDPDHFDTAI DATA SEQUENCE LFTRQDLcGV STcDTLGMAD VGTVcDPARS cAIVEDDGLQ SAFTAAHQLG DATA SEQUENCE HVFNMLHDNS KPcISLNGPL STSRHVMAPV MAHVDPEEPW SPcSARFITD DATA SEQUENCE FLDNGYGHcL LDKPEAPLHL PVTFPGKDYD ADRQcQLTFG PDSRHcPQLP DATA SEQUENCE PPcAALWcSG HXXGHAMcQT KHSPWADGTP cGPAQAcMGG RcL 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 215 S HA 0.000 nan 4.470 nan 0.000 0.327 215 S C 0.000 174.600 174.600 0.000 0.000 1.055 215 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 215 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 216 L N 4.394 125.622 121.223 0.009 0.000 2.700 216 L HA 0.106 4.446 4.340 0.000 0.000 0.276 216 L C 1.139 178.010 176.870 0.001 0.000 1.200 216 L CA 0.248 55.099 54.840 0.018 0.000 0.951 216 L CB -0.176 41.900 42.059 0.028 0.000 1.226 216 L HN 0.749 nan 8.230 nan 0.000 0.489 217 S N 4.842 120.545 115.700 0.005 0.000 2.548 217 S HA 0.450 4.920 4.470 0.000 0.000 0.277 217 S C -0.063 174.499 174.600 -0.064 0.000 1.315 217 S CA -0.970 57.191 58.200 -0.065 0.000 1.050 217 S CB 1.110 64.266 63.200 -0.075 0.000 0.918 217 S HN 0.524 nan 8.310 nan 0.000 0.497 218 R N 1.909 122.292 120.500 -0.196 0.000 2.562 218 R HA 0.480 4.820 4.340 0.000 0.000 0.298 218 R C -1.568 174.557 176.300 -0.292 0.000 0.961 218 R CA -0.377 55.664 56.100 -0.098 0.000 0.881 218 R CB 0.932 31.217 30.300 -0.025 0.000 1.159 218 R HN 0.686 nan 8.270 nan 0.000 0.450 219 F N 1.023 120.996 119.950 0.037 0.000 2.460 219 F HA 0.270 4.797 4.527 -0.000 0.000 0.341 219 F C 0.335 176.175 175.800 0.067 0.000 1.130 219 F CA -0.978 57.045 58.000 0.039 0.000 0.962 219 F CB 1.933 40.947 39.000 0.024 0.000 1.171 219 F HN 0.062 nan 8.300 nan 0.000 0.436 220 V N 3.315 123.350 119.914 0.202 0.000 2.299 220 V HA 0.129 4.249 4.120 0.000 0.000 0.255 220 V C 0.130 176.318 176.094 0.156 0.000 1.100 220 V CA -0.773 61.632 62.300 0.175 0.000 0.938 220 V CB -0.075 31.833 31.823 0.142 0.000 1.139 220 V HN 0.671 nan 8.190 nan 0.000 0.490 221 E N 2.958 123.260 120.200 0.170 0.000 2.341 221 E HA 0.117 4.467 4.350 0.000 0.000 0.256 221 E C 0.011 176.707 176.600 0.159 0.000 1.125 221 E CA 0.131 56.627 56.400 0.160 0.000 0.939 221 E CB 0.350 30.151 29.700 0.169 0.000 0.991 221 E HN 0.574 nan 8.360 nan 0.000 0.458 222 T N 3.905 118.529 114.554 0.117 0.000 2.770 222 T HA 0.252 4.602 4.350 0.000 0.000 0.283 222 T C -0.487 174.214 174.700 0.003 0.000 0.988 222 T CA -0.692 61.451 62.100 0.072 0.000 0.957 222 T CB 0.597 69.504 68.868 0.065 0.000 0.930 222 T HN 0.195 nan 8.240 nan 0.000 0.443 223 L N 5.866 126.994 121.223 -0.158 0.000 2.290 223 L HA 0.605 4.945 4.340 0.000 0.000 0.284 223 L C -0.824 175.996 176.870 -0.082 0.000 1.078 223 L CA -0.102 54.549 54.840 -0.316 0.000 0.815 223 L CB 0.653 42.074 42.059 -1.063 0.000 1.162 223 L HN 0.393 nan 8.230 nan 0.000 0.435 224 V N 6.085 126.004 119.914 0.007 0.000 2.448 224 V HA 0.567 4.687 4.120 0.000 0.000 0.295 224 V C -0.426 175.747 176.094 0.131 0.000 1.025 224 V CA -0.625 61.748 62.300 0.121 0.000 0.859 224 V CB 1.734 33.620 31.823 0.107 0.000 0.988 224 V HN 0.572 nan 8.190 nan 0.000 0.431 225 V N 3.508 123.534 119.914 0.186 0.000 2.540 225 V HA 0.883 5.003 4.120 0.000 0.000 0.302 225 V C 0.119 176.278 176.094 0.108 0.000 1.035 225 V CA -0.598 61.800 62.300 0.163 0.000 0.873 225 V CB 1.843 33.839 31.823 0.289 0.000 0.992 225 V HN 0.981 nan 8.190 nan 0.000 0.428 226 A N 3.284 126.145 122.820 0.068 0.000 2.343 226 A HA 0.772 5.092 4.320 0.000 0.000 0.316 226 A C -0.419 177.160 177.584 -0.008 0.000 1.104 226 A CA -0.611 51.449 52.037 0.040 0.000 0.768 226 A CB 1.034 20.043 19.000 0.015 0.000 1.213 226 A HN 0.894 nan 8.150 nan 0.000 0.456 227 D N 1.194 121.571 120.400 -0.038 0.000 2.506 227 D HA 0.071 4.711 4.640 0.000 0.000 0.272 227 D C 0.580 176.857 176.300 -0.039 0.000 1.214 227 D CA -0.096 53.858 54.000 -0.077 0.000 1.067 227 D CB 0.443 41.171 40.800 -0.120 0.000 1.117 227 D HN 0.393 nan 8.370 nan 0.000 0.578 228 D N -0.446 119.923 120.400 -0.052 0.000 2.170 228 D HA -0.235 4.405 4.640 0.000 0.000 0.193 228 D C 1.463 177.764 176.300 0.002 0.000 1.004 228 D CA 1.898 55.883 54.000 -0.024 0.000 0.860 228 D CB 0.108 40.888 40.800 -0.034 0.000 0.931 228 D HN 0.408 nan 8.370 nan 0.000 0.448 229 K N -1.323 119.077 120.400 0.000 0.000 2.379 229 K HA 0.090 4.410 4.320 0.000 0.000 0.194 229 K C 1.724 178.363 176.600 0.065 0.000 1.031 229 K CA 0.030 56.333 56.287 0.027 0.000 1.037 229 K CB 0.151 32.657 32.500 0.010 0.000 0.824 229 K HN 0.150 nan 8.250 nan 0.000 0.516 230 M N 0.883 120.514 119.600 0.051 0.000 2.200 230 M HA 0.015 4.495 4.480 0.000 0.000 0.265 230 M C 1.936 178.331 176.300 0.158 0.000 1.066 230 M CA 1.226 56.580 55.300 0.090 0.000 1.127 230 M CB -0.000 32.621 32.600 0.035 0.000 1.379 230 M HN 0.109 nan 8.290 nan 0.000 0.420 231 A N -0.209 122.668 122.820 0.095 0.000 1.897 231 A HA 0.109 4.429 4.320 0.000 0.000 0.215 231 A C 2.354 179.999 177.584 0.102 0.000 1.181 231 A CA 1.683 53.775 52.037 0.091 0.000 0.620 231 A CB -1.407 17.625 19.000 0.053 0.000 0.821 231 A HN 0.581 nan 8.150 nan 0.000 0.443 232 A N -0.995 121.876 122.820 0.085 0.000 1.892 232 A HA -0.178 4.142 4.320 0.000 0.000 0.218 232 A C 2.104 179.725 177.584 0.061 0.000 1.188 232 A CA 1.819 53.892 52.037 0.060 0.000 0.631 232 A CB -0.818 18.212 19.000 0.050 0.000 0.822 232 A HN 0.683 nan 8.150 nan 0.000 0.447 233 F N -0.561 119.363 119.950 -0.043 0.000 2.113 233 F HA -0.166 4.361 4.527 0.000 0.000 0.297 233 F C 2.242 177.892 175.800 -0.249 0.000 1.103 233 F CA 2.426 60.335 58.000 -0.152 0.000 1.248 233 F CB -0.039 38.845 39.000 -0.193 0.000 0.999 233 F HN 0.389 nan 8.300 nan 0.000 0.475 234 H N -0.811 118.333 119.070 0.124 0.000 2.639 234 H HA 0.294 4.850 4.556 0.000 0.000 0.267 234 H C 1.599 176.928 175.328 0.003 0.000 0.958 234 H CA 0.443 56.514 56.048 0.038 0.000 1.221 234 H CB -0.186 29.572 29.762 -0.008 0.000 1.446 234 H HN 0.406 nan 8.280 nan 0.000 0.512 235 G N 1.117 109.987 108.800 0.116 0.000 2.622 235 G HA2 -0.446 3.514 3.960 0.000 0.000 0.307 235 G HA3 -0.446 3.514 3.960 0.000 0.000 0.307 235 G C 1.608 176.552 174.900 0.073 0.000 1.226 235 G CA 1.041 46.178 45.100 0.062 0.000 0.997 235 G HN 0.606 nan 8.290 nan 0.000 0.551 236 A N -0.221 122.631 122.820 0.053 0.000 2.070 236 A HA 0.289 4.609 4.320 0.000 0.000 0.220 236 A C 2.689 180.318 177.584 0.075 0.000 1.159 236 A CA 2.390 54.458 52.037 0.052 0.000 0.656 236 A CB -0.847 18.174 19.000 0.035 0.000 0.800 236 A HN 2.152 nan 8.150 nan 0.000 0.453 237 G N -0.940 107.926 108.800 0.109 0.000 2.920 237 G HA2 0.165 4.125 3.960 0.000 0.000 0.208 237 G HA3 0.165 4.125 3.960 0.000 0.000 0.208 237 G C 1.201 176.212 174.900 0.185 0.000 1.159 237 G CA 0.655 45.851 45.100 0.159 0.000 0.784 237 G HN 0.420 nan 8.290 nan 0.000 0.535 238 L N 1.162 122.459 121.223 0.124 0.000 1.994 238 L HA 0.061 4.401 4.340 0.000 0.000 0.208 238 L C 2.684 179.569 176.870 0.025 0.000 1.071 238 L CA 2.546 57.402 54.840 0.027 0.000 0.745 238 L CB -0.576 41.492 42.059 0.016 0.000 0.892 238 L HN 0.253 nan 8.230 nan 0.000 0.431 239 K N -0.521 119.900 120.400 0.036 0.000 2.009 239 K HA -0.272 4.048 4.320 0.000 0.000 0.210 239 K C 2.459 179.081 176.600 0.038 0.000 1.049 239 K CA 1.955 58.254 56.287 0.020 0.000 0.929 239 K CB -0.395 32.120 32.500 0.026 0.000 0.714 239 K HN 0.282 nan 8.250 nan 0.000 0.440 240 R N -0.686 119.862 120.500 0.080 0.000 2.127 240 R HA -0.199 4.141 4.340 0.000 0.000 0.238 240 R C 2.269 178.663 176.300 0.158 0.000 1.134 240 R CA 1.671 57.831 56.100 0.100 0.000 0.975 240 R CB -0.384 29.976 30.300 0.100 0.000 0.865 240 R HN 0.427 nan 8.270 nan 0.000 0.447 241 Y N 0.819 121.149 120.300 0.050 0.000 2.114 241 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 241 Y C 1.831 177.632 175.900 -0.164 0.000 1.143 241 Y CA 1.819 59.910 58.100 -0.014 0.000 1.135 241 Y CB -0.193 38.164 38.460 -0.172 0.000 0.980 241 Y HN 0.000 nan 8.280 nan 0.000 0.499 242 L N -0.840 120.289 121.223 -0.157 0.000 2.017 242 L HA -0.250 4.090 4.340 0.000 0.000 0.208 242 L C 2.271 178.980 176.870 -0.268 0.000 1.073 242 L CA 0.776 55.399 54.840 -0.362 0.000 0.745 242 L CB -0.766 41.093 42.059 -0.334 0.000 0.894 242 L HN 0.245 nan 8.230 nan 0.000 0.432 243 L N -0.555 120.591 121.223 -0.129 0.000 2.127 243 L HA -0.197 4.143 4.340 0.000 0.000 0.211 243 L C 2.590 179.414 176.870 -0.077 0.000 1.089 243 L CA 1.852 56.652 54.840 -0.068 0.000 0.757 243 L CB -1.307 40.750 42.059 -0.004 0.000 0.899 243 L HN 0.217 nan 8.230 nan 0.000 0.434 244 T N -1.390 113.103 114.554 -0.101 0.000 2.737 244 T HA -0.127 4.223 4.350 0.000 0.000 0.265 244 T C 2.063 176.650 174.700 -0.188 0.000 1.038 244 T CA 1.326 63.372 62.100 -0.090 0.000 1.144 244 T CB -0.117 68.757 68.868 0.009 0.000 0.866 244 T HN 0.061 nan 8.240 nan 0.000 0.434 245 V N 1.795 121.492 119.914 -0.360 0.000 2.261 245 V HA -0.164 3.956 4.120 0.000 0.000 0.246 245 V C 2.609 178.607 176.094 -0.160 0.000 1.047 245 V CA 1.403 63.508 62.300 -0.324 0.000 1.015 245 V CB -0.464 31.080 31.823 -0.466 0.000 0.642 245 V HN 0.431 nan 8.190 nan 0.000 0.446 246 M N -0.307 119.216 119.600 -0.128 0.000 2.108 246 M HA -0.170 4.310 4.480 0.000 0.000 0.261 246 M C 2.401 178.695 176.300 -0.010 0.000 1.066 246 M CA 2.229 57.515 55.300 -0.024 0.000 1.107 246 M CB -1.642 30.949 32.600 -0.014 0.000 1.356 246 M HN 0.416 nan 8.290 nan 0.000 0.406 247 A N 0.324 123.125 122.820 -0.031 0.000 1.883 247 A HA -0.094 4.226 4.320 0.000 0.000 0.217 247 A C 2.470 180.049 177.584 -0.010 0.000 1.186 247 A CA 2.577 54.609 52.037 -0.009 0.000 0.624 247 A CB -1.089 17.907 19.000 -0.007 0.000 0.822 247 A HN 0.491 nan 8.150 nan 0.000 0.444 248 A N -0.184 122.604 122.820 -0.052 0.000 1.883 248 A HA 0.068 4.388 4.320 0.000 0.000 0.217 248 A C 2.558 180.072 177.584 -0.117 0.000 1.186 248 A CA 2.578 54.557 52.037 -0.097 0.000 0.624 248 A CB -1.202 17.683 19.000 -0.191 0.000 0.822 248 A HN 1.203 nan 8.150 nan 0.000 0.444 249 A N -0.219 122.547 122.820 -0.090 0.000 1.883 249 A HA 0.096 4.416 4.320 0.000 0.000 0.217 249 A C 2.518 180.249 177.584 0.245 0.000 1.186 249 A CA 2.385 54.455 52.037 0.054 0.000 0.624 249 A CB -1.113 17.968 19.000 0.135 0.000 0.822 249 A HN 1.209 nan 8.150 nan 0.000 0.444 250 A N -0.622 122.303 122.820 0.174 0.000 2.019 250 A HA -0.151 4.169 4.320 0.000 0.000 0.219 250 A C 2.100 179.799 177.584 0.192 0.000 1.164 250 A CA 1.931 54.084 52.037 0.192 0.000 0.644 250 A CB -0.417 18.640 19.000 0.095 0.000 0.805 250 A HN 0.583 nan 8.150 nan 0.000 0.449 251 K N -0.211 120.270 120.400 0.136 0.000 2.002 251 K HA -0.096 4.224 4.320 0.000 0.000 0.209 251 K C 2.263 178.991 176.600 0.214 0.000 1.048 251 K CA 1.178 57.550 56.287 0.141 0.000 0.930 251 K CB -0.406 32.157 32.500 0.106 0.000 0.714 251 K HN 0.340 nan 8.250 nan 0.000 0.438 252 A N 1.000 123.935 122.820 0.193 0.000 1.881 252 A HA -0.226 4.094 4.320 0.000 0.000 0.219 252 A C 1.994 179.848 177.584 0.450 0.000 1.215 252 A CA 1.962 54.119 52.037 0.200 0.000 0.648 252 A CB -1.211 17.809 19.000 0.033 0.000 0.832 252 A HN 0.430 nan 8.150 nan 0.000 0.455 253 F N -0.106 120.096 119.950 0.419 0.000 2.408 253 F HA -0.080 4.447 4.527 0.000 0.000 0.300 253 F C 2.267 178.151 175.800 0.139 0.000 1.090 253 F CA 1.657 59.839 58.000 0.305 0.000 1.427 253 F CB -0.008 39.075 39.000 0.138 0.000 1.070 253 F HN 0.205 nan 8.300 nan 0.000 0.549 254 K N -1.327 119.253 120.400 0.299 0.000 2.186 254 K HA -0.098 4.222 4.320 0.000 0.000 0.202 254 K C 0.861 177.559 176.600 0.162 0.000 1.052 254 K CA 0.104 56.486 56.287 0.159 0.000 0.965 254 K CB -0.216 32.346 32.500 0.103 0.000 0.746 254 K HN 0.067 nan 8.250 nan 0.000 0.457 255 H N 1.819 120.994 119.070 0.174 0.000 3.140 255 H HA -0.036 4.520 4.556 0.000 0.000 0.316 255 H C -2.029 173.375 175.328 0.126 0.000 0.986 255 H CA -0.814 55.331 56.048 0.161 0.000 1.397 255 H CB 1.125 31.013 29.762 0.211 0.000 1.377 255 H HN -0.061 nan 8.280 nan 0.000 0.585 256 P HA -0.139 nan 4.420 nan 0.000 0.226 256 P C 1.546 178.967 177.300 0.201 0.000 1.146 256 P CA 1.117 64.247 63.100 0.050 0.000 0.773 256 P CB 0.165 31.831 31.700 -0.056 0.000 0.772 257 S N -0.629 115.374 115.700 0.506 0.000 2.382 257 S HA -0.152 4.318 4.470 0.000 0.000 0.228 257 S C 1.724 176.434 174.600 0.184 0.000 1.027 257 S CA 0.735 59.145 58.200 0.350 0.000 0.991 257 S CB -0.903 62.497 63.200 0.332 0.000 0.823 257 S HN 0.095 nan 8.310 nan 0.000 0.469 258 I N 0.729 121.354 120.570 0.090 0.000 3.001 258 I HA 0.062 4.232 4.170 0.000 0.000 0.268 258 I C 0.852 176.875 176.117 -0.157 0.000 1.267 258 I CA 0.619 61.751 61.300 -0.280 0.000 1.472 258 I CB -0.157 37.381 38.000 -0.770 0.000 1.089 258 I HN 0.326 nan 8.210 nan 0.000 0.468 259 R N 0.576 121.048 120.500 -0.047 0.000 3.953 259 R HA -0.219 4.121 4.340 0.000 0.000 0.340 259 R C -0.777 175.488 176.300 -0.059 0.000 1.195 259 R CA 0.812 56.892 56.100 -0.035 0.000 0.929 259 R CB -2.419 27.866 30.300 -0.024 0.000 1.402 259 R HN 0.462 nan 8.270 nan 0.000 0.540 260 N N -0.562 118.085 118.700 -0.088 0.000 2.331 260 N HA 0.274 5.014 4.740 0.000 0.000 0.280 260 N C -2.906 172.543 175.510 -0.101 0.000 1.155 260 N CA -1.507 51.484 53.050 -0.098 0.000 0.822 260 N CB 1.774 40.183 38.487 -0.130 0.000 1.619 260 N HN -0.218 nan 8.380 nan 0.000 0.476 261 P HA 0.126 nan 4.420 nan 0.000 0.238 261 P C -0.976 176.214 177.300 -0.183 0.000 1.794 261 P CA -0.048 62.974 63.100 -0.129 0.000 1.088 261 P CB 0.009 31.634 31.700 -0.125 0.000 1.923 262 V N 1.980 121.797 119.914 -0.161 0.000 2.304 262 V HA 0.200 4.320 4.120 0.000 0.000 0.269 262 V C 0.845 176.851 176.094 -0.146 0.000 1.036 262 V CA -0.272 61.912 62.300 -0.193 0.000 0.840 262 V CB 1.017 32.686 31.823 -0.258 0.000 1.036 262 V HN 0.409 nan 8.190 nan 0.000 0.466 263 S N 6.780 122.330 115.700 -0.250 0.000 2.404 263 S HA 0.472 4.942 4.470 0.000 0.000 0.309 263 S C -0.492 174.055 174.600 -0.088 0.000 1.076 263 S CA -0.553 57.532 58.200 -0.191 0.000 1.095 263 S CB 0.429 63.415 63.200 -0.356 0.000 0.972 263 S HN 0.678 nan 8.310 nan 0.000 0.484 264 L N 6.387 127.593 121.223 -0.029 0.000 2.319 264 L HA 0.595 4.935 4.340 0.000 0.000 0.280 264 L C -1.261 175.635 176.870 0.043 0.000 1.099 264 L CA -0.252 54.581 54.840 -0.011 0.000 0.828 264 L CB 0.896 42.932 42.059 -0.039 0.000 1.150 264 L HN 0.510 nan 8.230 nan 0.000 0.442 265 V N 5.454 125.410 119.914 0.071 0.000 2.668 265 V HA 0.250 4.370 4.120 0.000 0.000 0.304 265 V C -0.353 175.789 176.094 0.079 0.000 1.071 265 V CA -0.660 61.693 62.300 0.088 0.000 0.894 265 V CB 2.248 34.159 31.823 0.146 0.000 1.008 265 V HN 0.420 nan 8.190 nan 0.000 0.425 266 V N 4.592 124.542 119.914 0.061 0.000 2.368 266 V HA 0.231 4.351 4.120 0.000 0.000 0.266 266 V C 1.346 177.474 176.094 0.058 0.000 1.045 266 V CA 0.641 62.973 62.300 0.054 0.000 0.899 266 V CB 1.192 33.039 31.823 0.039 0.000 1.006 266 V HN 1.114 nan 8.190 nan 0.000 0.470 267 T N 2.481 117.075 114.554 0.067 0.000 3.040 267 T HA 0.260 4.610 4.350 0.000 0.000 0.252 267 T C 0.769 175.509 174.700 0.067 0.000 1.064 267 T CA 0.093 62.238 62.100 0.075 0.000 1.110 267 T CB 0.332 69.261 68.868 0.103 0.000 0.921 267 T HN 0.483 nan 8.240 nan 0.000 0.480 268 R N 0.165 120.695 120.500 0.049 0.000 2.621 268 R HA 0.675 5.015 4.340 0.000 0.000 0.284 268 R C -2.165 174.147 176.300 0.020 0.000 0.998 268 R CA -0.893 55.229 56.100 0.037 0.000 0.895 268 R CB 2.166 32.487 30.300 0.035 0.000 1.195 268 R HN 0.124 nan 8.270 nan 0.000 0.450 269 L N 3.176 124.419 121.223 0.034 0.000 2.343 269 L HA 0.466 4.806 4.340 0.000 0.000 0.278 269 L C -1.371 175.532 176.870 0.054 0.000 0.996 269 L CA -0.634 54.228 54.840 0.036 0.000 0.831 269 L CB 2.061 44.135 42.059 0.026 0.000 1.232 269 L HN 0.366 nan 8.230 nan 0.000 0.413 270 V N 6.815 126.775 119.914 0.077 0.000 2.384 270 V HA 0.482 4.602 4.120 0.000 0.000 0.287 270 V C 0.015 176.168 176.094 0.098 0.000 1.020 270 V CA -0.368 61.999 62.300 0.111 0.000 0.850 270 V CB 1.689 33.624 31.823 0.186 0.000 0.987 270 V HN 0.575 nan 8.190 nan 0.000 0.436 271 I N 6.372 126.990 120.570 0.081 0.000 2.359 271 I HA 0.381 4.551 4.170 0.000 0.000 0.284 271 I C -0.587 175.570 176.117 0.066 0.000 1.018 271 I CA -0.314 61.022 61.300 0.060 0.000 1.173 271 I CB 1.333 39.359 38.000 0.043 0.000 1.326 271 I HN 0.380 nan 8.210 nan 0.000 0.462 272 L N 6.471 127.726 121.223 0.055 0.000 2.265 272 L HA 0.533 4.873 4.340 0.000 0.000 0.288 272 L C 0.901 177.788 176.870 0.029 0.000 1.058 272 L CA -0.199 54.670 54.840 0.048 0.000 0.809 272 L CB 1.052 43.118 42.059 0.011 0.000 1.179 272 L HN 0.604 nan 8.230 nan 0.000 0.429 273 G N 1.224 110.047 108.800 0.037 0.000 2.583 273 G HA2 0.305 4.265 3.960 0.000 0.000 0.280 273 G HA3 0.305 4.265 3.960 0.000 0.000 0.280 273 G C 0.739 175.652 174.900 0.023 0.000 1.376 273 G CA -0.183 44.934 45.100 0.029 0.000 1.043 273 G HN 0.575 nan 8.290 nan 0.000 0.538 274 S N -0.137 115.576 115.700 0.021 0.000 2.404 274 S HA -0.194 4.277 4.470 0.000 0.000 0.230 274 S C 2.445 177.058 174.600 0.021 0.000 1.046 274 S CA 1.903 60.113 58.200 0.017 0.000 1.135 274 S CB -0.925 62.284 63.200 0.016 0.000 1.056 274 S HN 0.856 nan 8.310 nan 0.000 0.426 275 G N 1.532 110.348 108.800 0.027 0.000 2.464 275 G HA2 -0.036 3.925 3.960 0.000 0.000 0.217 275 G HA3 -0.036 3.925 3.960 0.000 0.000 0.217 275 G C 0.333 175.261 174.900 0.046 0.000 1.138 275 G CA 0.101 45.220 45.100 0.033 0.000 0.793 275 G HN 0.345 nan 8.290 nan 0.000 0.539 276 E N 1.592 121.825 120.200 0.054 0.000 1.944 276 E HA 0.120 4.470 4.350 0.000 0.000 0.272 276 E C -0.462 176.190 176.600 0.087 0.000 1.195 276 E CA -0.110 56.339 56.400 0.082 0.000 0.926 276 E CB 1.099 30.855 29.700 0.093 0.000 1.051 276 E HN 0.300 nan 8.360 nan 0.000 0.404 277 E N 2.103 122.364 120.200 0.101 0.000 2.217 277 E HA 0.252 4.602 4.350 0.000 0.000 0.279 277 E C 0.201 176.886 176.600 0.142 0.000 1.068 277 E CA -0.168 56.282 56.400 0.085 0.000 0.882 277 E CB 0.648 30.396 29.700 0.080 0.000 1.039 277 E HN 0.471 nan 8.360 nan 0.000 0.418 278 G N 4.414 113.170 108.800 -0.073 0.000 3.019 278 G HA2 0.473 4.433 3.960 0.000 0.000 0.152 278 G HA3 0.473 4.433 3.960 0.000 0.000 0.152 278 G C -2.297 172.090 174.900 -0.855 0.000 1.320 278 G CA -0.892 43.878 45.100 -0.550 0.000 1.013 278 G HN 0.604 nan 8.290 nan 0.000 0.593 279 P HA 0.213 nan 4.420 nan 0.000 0.282 279 P C -0.809 176.327 177.300 -0.274 0.000 1.249 279 P CA -0.375 62.358 63.100 -0.612 0.000 0.806 279 P CB 0.999 32.462 31.700 -0.394 0.000 0.984 280 Q N 1.084 120.811 119.800 -0.120 0.000 2.263 280 Q HA 0.249 4.589 4.340 0.000 0.000 0.270 280 Q C -0.791 175.170 176.000 -0.066 0.000 1.104 280 Q CA -0.414 55.346 55.803 -0.072 0.000 0.909 280 Q CB -0.131 28.591 28.738 -0.026 0.000 1.214 280 Q HN 0.132 nan 8.270 nan 0.000 0.400 281 V N 3.844 123.709 119.914 -0.081 0.000 2.348 281 V HA 0.557 4.677 4.120 0.000 0.000 0.270 281 V C 0.796 176.856 176.094 -0.057 0.000 1.037 281 V CA 0.694 62.946 62.300 -0.081 0.000 0.872 281 V CB 0.073 31.834 31.823 -0.104 0.000 1.002 281 V HN 1.082 nan 8.190 nan 0.000 0.464 282 G N 7.361 116.133 108.800 -0.046 0.000 2.795 282 G HA2 -0.120 3.840 3.960 0.000 0.000 0.664 282 G HA3 -0.120 3.840 3.960 0.000 0.000 0.664 282 G C -1.364 173.523 174.900 -0.023 0.000 1.381 282 G CA -0.201 44.879 45.100 -0.034 0.000 0.853 282 G HN 0.552 nan 8.290 nan 0.000 0.545 283 P HA -0.008 nan 4.420 nan 0.000 0.214 283 P C 1.447 178.736 177.300 -0.020 0.000 1.162 283 P CA 1.911 65.001 63.100 -0.017 0.000 0.879 283 P CB -0.264 31.430 31.700 -0.011 0.000 0.786 284 S N -1.151 114.540 115.700 -0.016 0.000 2.669 284 S HA 0.516 4.986 4.470 0.000 0.000 0.270 284 S C 1.416 176.002 174.600 -0.024 0.000 1.225 284 S CA -0.108 58.081 58.200 -0.017 0.000 0.991 284 S CB 1.068 64.261 63.200 -0.011 0.000 0.987 284 S HN 0.180 nan 8.310 nan 0.000 0.552 285 A N 1.147 123.951 122.820 -0.027 0.000 2.014 285 A HA 0.324 4.644 4.320 0.000 0.000 0.218 285 A C 2.249 179.820 177.584 -0.023 0.000 1.163 285 A CA 1.330 53.346 52.037 -0.034 0.000 0.652 285 A CB -1.481 17.496 19.000 -0.039 0.000 0.808 285 A HN 1.235 nan 8.150 nan 0.000 0.449 286 A N -0.456 122.356 122.820 -0.013 0.000 1.840 286 A HA -0.149 4.171 4.320 0.000 0.000 0.214 286 A C 2.062 179.652 177.584 0.009 0.000 1.198 286 A CA 1.504 53.539 52.037 -0.003 0.000 0.608 286 A CB -0.701 18.297 19.000 -0.003 0.000 0.839 286 A HN 0.535 nan 8.150 nan 0.000 0.443 287 Q N -0.647 119.157 119.800 0.007 0.000 2.197 287 Q HA -0.157 4.183 4.340 0.000 0.000 0.207 287 Q C 2.111 178.126 176.000 0.024 0.000 0.984 287 Q CA 2.014 57.826 55.803 0.016 0.000 0.869 287 Q CB -0.443 28.300 28.738 0.008 0.000 0.906 287 Q HN 0.694 nan 8.270 nan 0.000 0.426 288 T N 0.901 115.460 114.554 0.009 0.000 2.708 288 T HA -0.146 4.204 4.350 0.000 0.000 0.266 288 T C 1.689 176.427 174.700 0.064 0.000 1.037 288 T CA 1.059 63.164 62.100 0.008 0.000 1.146 288 T CB -0.222 68.622 68.868 -0.041 0.000 0.865 288 T HN 0.177 nan 8.240 nan 0.000 0.435 289 L N 1.023 122.281 121.223 0.058 0.000 2.027 289 L HA -0.022 4.318 4.340 0.000 0.000 0.206 289 L C 2.548 179.492 176.870 0.123 0.000 1.074 289 L CA 1.620 56.526 54.840 0.110 0.000 0.745 289 L CB -0.289 41.806 42.059 0.059 0.000 0.898 289 L HN -0.048 nan 8.230 nan 0.000 0.433 290 R N -0.737 119.809 120.500 0.076 0.000 2.091 290 R HA -0.143 4.197 4.340 0.000 0.000 0.238 290 R C 2.539 178.891 176.300 0.087 0.000 1.136 290 R CA 1.549 57.689 56.100 0.066 0.000 0.959 290 R CB -1.322 29.004 30.300 0.044 0.000 0.856 290 R HN 0.452 nan 8.270 nan 0.000 0.437 291 S N 0.104 115.865 115.700 0.102 0.000 2.345 291 S HA -0.086 4.384 4.470 0.000 0.000 0.219 291 S C 1.635 176.354 174.600 0.198 0.000 1.031 291 S CA 0.638 58.911 58.200 0.123 0.000 0.984 291 S CB -0.290 62.961 63.200 0.086 0.000 0.874 291 S HN 0.323 nan 8.310 nan 0.000 0.451 292 F N 1.057 121.043 119.950 0.060 0.000 2.408 292 F HA -0.025 4.502 4.527 -0.000 0.000 0.300 292 F C 2.164 178.070 175.800 0.178 0.000 1.090 292 F CA 0.684 58.751 58.000 0.111 0.000 1.427 292 F CB -0.512 38.506 39.000 0.029 0.000 1.070 292 F HN 0.328 nan 8.300 nan 0.000 0.549 293 c N -0.399 118.215 118.600 0.023 0.000 2.673 293 c HA 0.466 5.036 4.570 0.000 0.000 0.264 293 c C 2.630 176.697 174.090 -0.039 0.000 1.304 293 c CA 0.807 57.097 56.329 -0.065 0.000 1.727 293 c CB -1.859 40.671 42.510 0.033 0.000 1.932 293 c HN 0.539 nan 8.230 nan 0.000 0.563 294 A N -1.829 121.006 122.820 0.026 0.000 2.085 294 A HA 0.096 4.416 4.320 0.000 0.000 0.208 294 A C 1.739 179.360 177.584 0.062 0.000 1.191 294 A CA 0.313 52.373 52.037 0.038 0.000 0.799 294 A CB -0.694 18.344 19.000 0.063 0.000 0.877 294 A HN 0.723 nan 8.150 nan 0.000 0.473 295 W N 0.886 122.130 121.300 -0.093 0.000 2.408 295 W HA -0.148 4.512 4.660 -0.000 0.000 0.311 295 W C 2.329 178.773 176.519 -0.125 0.000 1.190 295 W CA 1.966 59.267 57.345 -0.072 0.000 1.321 295 W CB -0.085 29.367 29.460 -0.013 0.000 1.143 295 W HN 0.410 nan 8.180 nan 0.000 0.501 296 Q N 1.205 120.954 119.800 -0.086 0.000 2.173 296 Q HA -0.328 4.012 4.340 0.000 0.000 0.208 296 Q C 2.101 178.040 176.000 -0.102 0.000 0.989 296 Q CA 2.249 57.916 55.803 -0.228 0.000 0.872 296 Q CB -0.580 27.847 28.738 -0.519 0.000 0.909 296 Q HN 0.310 nan 8.270 nan 0.000 0.420 297 R N -0.372 120.057 120.500 -0.117 0.000 2.112 297 R HA -0.160 4.180 4.340 0.000 0.000 0.242 297 R C 2.264 178.478 176.300 -0.145 0.000 1.137 297 R CA 2.114 58.151 56.100 -0.105 0.000 0.944 297 R CB -1.005 29.244 30.300 -0.084 0.000 0.857 297 R HN 0.455 nan 8.270 nan 0.000 0.435 298 G N -1.190 107.480 108.800 -0.218 0.000 2.679 298 G HA2 -0.079 3.881 3.960 0.000 0.000 0.212 298 G HA3 -0.079 3.881 3.960 0.000 0.000 0.212 298 G C 0.835 175.593 174.900 -0.237 0.000 1.137 298 G CA 0.159 45.120 45.100 -0.232 0.000 0.787 298 G HN 0.200 nan 8.290 nan 0.000 0.534 299 L N -0.155 120.938 121.223 -0.217 0.000 2.529 299 L HA 0.301 4.641 4.340 0.000 0.000 0.223 299 L C 0.926 177.811 176.870 0.024 0.000 1.113 299 L CA 0.054 54.841 54.840 -0.088 0.000 0.861 299 L CB -0.108 41.919 42.059 -0.053 0.000 1.012 299 L HN 0.029 nan 8.230 nan 0.000 0.461 300 N N -0.631 117.992 118.700 -0.127 0.000 2.495 300 N HA 0.320 5.060 4.740 0.000 0.000 0.280 300 N C -0.120 175.269 175.510 -0.202 0.000 1.168 300 N CA 0.051 52.859 53.050 -0.402 0.000 0.978 300 N CB 1.196 39.229 38.487 -0.755 0.000 1.191 300 N HN 0.087 nan 8.380 nan 0.000 0.497 301 T N -1.713 112.757 114.554 -0.140 0.000 2.950 301 T HA 0.526 4.876 4.350 0.000 0.000 0.288 301 T C -1.921 172.803 174.700 0.039 0.000 1.035 301 T CA -1.530 60.557 62.100 -0.022 0.000 1.028 301 T CB 1.772 70.645 68.868 0.008 0.000 1.109 301 T HN 0.238 nan 8.240 nan 0.000 0.514 302 P HA 0.118 nan 4.420 nan 0.000 0.220 302 P C 0.068 177.284 177.300 -0.140 0.000 1.152 302 P CA 0.896 63.965 63.100 -0.051 0.000 0.812 302 P CB 0.192 31.860 31.700 -0.054 0.000 0.792 303 E N -0.072 120.017 120.200 -0.185 0.000 2.158 303 E HA 0.066 4.416 4.350 0.000 0.000 0.271 303 E C 0.116 176.429 176.600 -0.478 0.000 0.911 303 E CA -0.345 55.891 56.400 -0.274 0.000 0.767 303 E CB 1.187 30.799 29.700 -0.147 0.000 1.120 303 E HN -0.054 nan 8.360 nan 0.000 0.405 304 D N 1.499 121.514 120.400 -0.643 0.000 2.351 304 D HA -0.105 4.535 4.640 0.000 0.000 0.216 304 D C 1.238 177.420 176.300 -0.197 0.000 0.968 304 D CA 0.792 54.429 54.000 -0.604 0.000 0.899 304 D CB 0.406 40.986 40.800 -0.367 0.000 0.907 304 D HN 0.331 nan 8.370 nan 0.000 0.514 305 S N -1.097 114.510 115.700 -0.156 0.000 2.527 305 S HA -0.006 4.464 4.470 0.000 0.000 0.222 305 S C 0.569 175.140 174.600 -0.049 0.000 0.985 305 S CA -0.432 57.719 58.200 -0.082 0.000 0.921 305 S CB 0.177 63.333 63.200 -0.073 0.000 0.772 305 S HN -0.033 nan 8.310 nan 0.000 0.529 306 D N 3.735 124.107 120.400 -0.047 0.000 2.417 306 D HA 0.255 4.895 4.640 0.000 0.000 0.250 306 D C -1.646 174.678 176.300 0.040 0.000 1.166 306 D CA -1.748 52.252 54.000 -0.001 0.000 0.881 306 D CB 1.190 41.995 40.800 0.009 0.000 1.164 306 D HN 0.053 nan 8.370 nan 0.000 0.467 307 P HA -0.120 nan 4.420 nan 0.000 0.219 307 P C 0.445 177.794 177.300 0.082 0.000 1.146 307 P CA 0.904 64.033 63.100 0.048 0.000 0.808 307 P CB 0.322 32.041 31.700 0.033 0.000 0.779 308 D N -2.933 117.517 120.400 0.083 0.000 2.347 308 D HA -0.059 4.581 4.640 0.000 0.000 0.213 308 D C 0.673 177.050 176.300 0.128 0.000 0.985 308 D CA 0.545 54.609 54.000 0.107 0.000 0.879 308 D CB -0.717 40.127 40.800 0.073 0.000 0.919 308 D HN 0.319 nan 8.370 nan 0.000 0.526 309 H N -0.018 119.042 119.070 -0.017 0.000 2.732 309 H HA 0.265 4.821 4.556 0.000 0.000 0.351 309 H C -0.546 174.762 175.328 -0.033 0.000 1.090 309 H CA -0.274 55.688 56.048 -0.143 0.000 1.431 309 H CB 0.148 29.827 29.762 -0.139 0.000 1.447 309 H HN -0.187 nan 8.280 nan 0.000 0.582 310 F N 1.482 121.099 119.950 -0.555 0.000 2.588 310 F HA 0.350 4.877 4.527 0.000 0.000 0.314 310 F C 0.109 175.687 175.800 -0.369 0.000 1.069 310 F CA -1.172 56.654 58.000 -0.292 0.000 0.931 310 F CB 1.279 40.196 39.000 -0.139 0.000 1.260 310 F HN 0.393 nan 8.300 nan 0.000 0.465 311 D N -0.096 120.368 120.400 0.106 0.000 2.305 311 D HA 0.081 4.721 4.640 0.000 0.000 0.206 311 D C 0.270 176.641 176.300 0.118 0.000 0.974 311 D CA 1.154 55.206 54.000 0.087 0.000 0.871 311 D CB 0.718 41.590 40.800 0.120 0.000 0.947 311 D HN 0.574 nan 8.370 nan 0.000 0.516 312 T N -0.619 114.065 114.554 0.217 0.000 3.087 312 T HA 0.525 4.875 4.350 0.000 0.000 0.351 312 T C -2.031 172.738 174.700 0.116 0.000 1.520 312 T CA -0.654 61.539 62.100 0.156 0.000 1.111 312 T CB 1.526 70.416 68.868 0.037 0.000 1.353 312 T HN -0.048 nan 8.240 nan 0.000 0.481 313 A N 4.454 127.335 122.820 0.102 0.000 2.331 313 A HA 0.882 5.202 4.320 0.000 0.000 0.320 313 A C -0.640 177.113 177.584 0.282 0.000 1.138 313 A CA -0.703 51.382 52.037 0.080 0.000 0.790 313 A CB 0.568 19.564 19.000 -0.006 0.000 1.206 313 A HN 0.790 nan 8.150 nan 0.000 0.470 314 I N 2.495 123.192 120.570 0.212 0.000 2.465 314 I HA 0.378 4.548 4.170 0.000 0.000 0.291 314 I C -1.058 174.957 176.117 -0.170 0.000 1.014 314 I CA -0.863 60.454 61.300 0.029 0.000 1.093 314 I CB 1.768 39.739 38.000 -0.049 0.000 1.267 314 I HN 0.517 nan 8.210 nan 0.000 0.431 315 L N 6.618 127.440 121.223 -0.668 0.000 2.282 315 L HA 0.547 4.887 4.340 0.000 0.000 0.288 315 L C -1.309 175.212 176.870 -0.581 0.000 1.033 315 L CA 0.096 54.447 54.840 -0.814 0.000 0.807 315 L CB 0.748 41.881 42.059 -1.544 0.000 1.209 315 L HN 0.282 nan 8.230 nan 0.000 0.423 316 F N 3.586 123.385 119.950 -0.252 0.000 2.404 316 F HA 0.562 5.089 4.527 0.000 0.000 0.354 316 F C 0.713 176.412 175.800 -0.169 0.000 1.122 316 F CA -0.253 57.648 58.000 -0.165 0.000 1.080 316 F CB 1.874 40.816 39.000 -0.096 0.000 1.131 316 F HN 0.491 nan 8.300 nan 0.000 0.471 317 T N 1.958 116.489 114.554 -0.038 0.000 2.916 317 T HA 0.451 4.801 4.350 0.000 0.000 0.292 317 T C 0.340 175.005 174.700 -0.059 0.000 1.055 317 T CA -0.508 61.554 62.100 -0.062 0.000 1.009 317 T CB 1.677 70.477 68.868 -0.115 0.000 1.118 317 T HN 0.657 nan 8.240 nan 0.000 0.497 318 R N 0.999 121.457 120.500 -0.071 0.000 2.476 318 R HA 0.303 4.643 4.340 0.000 0.000 0.276 318 R C 0.610 176.855 176.300 -0.092 0.000 0.941 318 R CA -0.067 55.962 56.100 -0.118 0.000 1.088 318 R CB 0.196 30.412 30.300 -0.139 0.000 1.216 318 R HN 0.708 nan 8.270 nan 0.000 0.533 319 Q N 0.356 120.115 119.800 -0.067 0.000 2.394 319 Q HA 0.037 4.377 4.340 0.000 0.000 0.248 319 Q C -0.863 175.101 176.000 -0.061 0.000 0.992 319 Q CA -0.257 55.514 55.803 -0.053 0.000 0.888 319 Q CB 0.963 29.673 28.738 -0.047 0.000 1.257 319 Q HN -0.063 nan 8.270 nan 0.000 0.462 320 D N 3.413 123.785 120.400 -0.047 0.000 2.374 320 D HA 0.141 4.781 4.640 0.000 0.000 0.240 320 D C 0.091 176.365 176.300 -0.044 0.000 1.229 320 D CA 0.153 54.124 54.000 -0.047 0.000 0.895 320 D CB 0.444 41.223 40.800 -0.034 0.000 1.046 320 D HN 0.652 nan 8.370 nan 0.000 0.498 321 L N 1.933 123.124 121.223 -0.053 0.000 2.388 321 L HA 0.085 4.425 4.340 0.000 0.000 0.209 321 L C 1.917 178.760 176.870 -0.045 0.000 1.061 321 L CA 0.074 54.885 54.840 -0.049 0.000 0.834 321 L CB 0.154 42.178 42.059 -0.059 0.000 1.029 321 L HN 0.409 nan 8.230 nan 0.000 0.473 322 c N 0.821 119.390 118.600 -0.052 0.000 2.536 322 c HA 0.198 4.768 4.570 0.000 0.000 0.285 322 c C 1.863 175.929 174.090 -0.040 0.000 1.371 322 c CA 0.581 56.881 56.329 -0.049 0.000 1.675 322 c CB -1.610 40.863 42.510 -0.061 0.000 1.689 322 c HN 0.647 nan 8.230 nan 0.000 0.589 323 G N -1.421 107.359 108.800 -0.034 0.000 3.342 323 G HA2 0.285 4.245 3.960 0.000 0.000 0.252 323 G HA3 0.285 4.245 3.960 0.000 0.000 0.252 323 G C 0.739 175.627 174.900 -0.019 0.000 1.011 323 G CA 0.463 45.548 45.100 -0.025 0.000 0.869 323 G HN 0.324 nan 8.290 nan 0.000 0.514 324 V N 0.549 120.451 119.914 -0.021 0.000 3.426 324 V HA 0.366 4.486 4.120 0.000 0.000 0.271 324 V C 0.249 176.333 176.094 -0.017 0.000 1.530 324 V CA 1.093 63.383 62.300 -0.016 0.000 1.021 324 V CB 1.057 32.870 31.823 -0.016 0.000 0.824 324 V HN 0.391 nan 8.190 nan 0.000 0.432 325 S N -0.071 115.616 115.700 -0.021 0.000 2.564 325 S HA 0.538 5.008 4.470 0.000 0.000 0.274 325 S C -0.231 174.356 174.600 -0.022 0.000 1.124 325 S CA 0.057 58.245 58.200 -0.019 0.000 0.869 325 S CB 1.488 64.676 63.200 -0.020 0.000 1.105 325 S HN 0.451 nan 8.310 nan 0.000 0.472 326 T N -0.246 114.297 114.554 -0.019 0.000 2.902 326 T HA 0.493 4.843 4.350 0.000 0.000 0.301 326 T C 0.690 175.375 174.700 -0.024 0.000 1.012 326 T CA -0.352 61.736 62.100 -0.020 0.000 1.151 326 T CB -1.069 67.791 68.868 -0.013 0.000 0.946 326 T HN 1.556 nan 8.240 nan 0.000 0.542 327 c N 1.546 120.128 118.600 -0.030 0.000 3.154 327 c HA 0.658 5.228 4.570 0.000 0.000 0.312 327 c C 1.229 175.300 174.090 -0.032 0.000 1.349 327 c CA -0.700 55.608 56.329 -0.035 0.000 1.518 327 c CB 1.328 43.809 42.510 -0.048 0.000 1.934 327 c HN 0.872 nan 8.230 nan 0.000 0.462 328 D N 0.265 120.649 120.400 -0.027 0.000 2.097 328 D HA 0.051 4.691 4.640 0.000 0.000 0.197 328 D C 1.499 177.765 176.300 -0.056 0.000 0.984 328 D CA 2.410 56.414 54.000 0.007 0.000 0.826 328 D CB 0.405 41.223 40.800 0.030 0.000 0.973 328 D HN 0.797 nan 8.370 nan 0.000 0.460 329 T N -1.756 112.732 114.554 -0.111 0.000 3.384 329 T HA 0.316 4.666 4.350 0.000 0.000 0.151 329 T C -0.014 174.609 174.700 -0.129 0.000 0.896 329 T CA -0.404 61.586 62.100 -0.183 0.000 0.896 329 T CB 0.455 69.110 68.868 -0.354 0.000 1.319 329 T HN -0.087 nan 8.240 nan 0.000 0.293 330 L N 1.749 122.900 121.223 -0.119 0.000 2.913 330 L HA 0.667 5.007 4.340 0.000 0.000 0.283 330 L C 0.108 176.924 176.870 -0.089 0.000 1.336 330 L CA -0.347 54.437 54.840 -0.094 0.000 0.815 330 L CB 0.909 42.915 42.059 -0.088 0.000 1.188 330 L HN 0.607 nan 8.230 nan 0.000 0.551 331 G N 0.015 108.768 108.800 -0.079 0.000 2.342 331 G HA2 0.563 4.523 3.960 0.000 0.000 0.297 331 G HA3 0.563 4.523 3.960 0.000 0.000 0.297 331 G C -1.743 173.130 174.900 -0.044 0.000 1.313 331 G CA -0.524 44.533 45.100 -0.072 0.000 0.830 331 G HN -0.070 nan 8.290 nan 0.000 0.506 332 M N -0.651 118.927 119.600 -0.038 0.000 2.682 332 M HA 0.692 5.172 4.480 0.000 0.000 0.272 332 M C -0.864 175.423 176.300 -0.021 0.000 1.232 332 M CA -0.532 54.746 55.300 -0.036 0.000 0.849 332 M CB 2.429 35.005 32.600 -0.039 0.000 1.695 332 M HN 1.749 nan 8.290 nan 0.000 0.481 333 A N 0.672 123.462 122.820 -0.049 0.000 2.566 333 A HA 0.664 4.984 4.320 0.000 0.000 0.290 333 A C -2.149 175.400 177.584 -0.058 0.000 1.071 333 A CA -0.851 51.173 52.037 -0.021 0.000 0.658 333 A CB 1.373 20.390 19.000 0.029 0.000 1.285 333 A HN 0.723 nan 8.150 nan 0.000 0.427 334 D N 0.111 120.498 120.400 -0.022 0.000 2.340 334 D HA 0.491 5.131 4.640 0.000 0.000 0.251 334 D C -0.193 176.087 176.300 -0.032 0.000 1.080 334 D CA -0.021 53.960 54.000 -0.032 0.000 0.971 334 D CB 1.691 42.487 40.800 -0.006 0.000 1.137 334 D HN 0.320 nan 8.370 nan 0.000 0.475 335 V N -0.092 119.799 119.914 -0.038 0.000 2.465 335 V HA 0.460 4.580 4.120 0.000 0.000 0.279 335 V C 1.047 177.087 176.094 -0.091 0.000 1.045 335 V CA -0.642 61.633 62.300 -0.043 0.000 0.938 335 V CB 0.663 32.468 31.823 -0.030 0.000 0.986 335 V HN 0.846 nan 8.190 nan 0.000 0.467 336 G N 3.987 112.654 108.800 -0.221 0.000 2.363 336 G HA2 -0.191 3.769 3.960 0.000 0.000 0.286 336 G HA3 -0.191 3.769 3.960 0.000 0.000 0.286 336 G C 0.367 175.264 174.900 -0.006 0.000 0.975 336 G CA 0.495 45.333 45.100 -0.437 0.000 1.309 336 G HN 1.452 nan 8.290 nan 0.000 0.491 337 T N -3.070 111.497 114.554 0.022 0.000 3.144 337 T HA 0.314 4.664 4.350 0.000 0.000 0.290 337 T C 1.890 176.655 174.700 0.107 0.000 0.966 337 T CA 0.888 63.055 62.100 0.113 0.000 0.907 337 T CB 0.861 69.754 68.868 0.042 0.000 1.152 337 T HN 0.914 nan 8.240 nan 0.000 0.532 338 V N 1.299 121.267 119.914 0.091 0.000 2.439 338 V HA -0.168 3.952 4.120 0.000 0.000 0.253 338 V C 1.570 177.685 176.094 0.036 0.000 1.074 338 V CA 1.820 64.081 62.300 -0.065 0.000 1.076 338 V CB -0.570 31.052 31.823 -0.336 0.000 0.664 338 V HN 0.839 nan 8.190 nan 0.000 0.461 339 c N 0.209 118.877 118.600 0.114 0.000 2.742 339 c HA 0.352 4.922 4.570 0.000 0.000 0.283 339 c C 0.352 174.498 174.090 0.093 0.000 1.451 339 c CA -0.870 55.519 56.329 0.100 0.000 1.785 339 c CB -1.056 41.518 42.510 0.106 0.000 2.664 339 c HN 0.544 nan 8.230 nan 0.000 0.544 340 D N 1.668 122.121 120.400 0.087 0.000 2.473 340 D HA 0.239 4.879 4.640 0.000 0.000 0.226 340 D C -1.659 174.664 176.300 0.039 0.000 1.089 340 D CA -1.834 52.206 54.000 0.066 0.000 0.883 340 D CB 1.388 42.233 40.800 0.076 0.000 1.029 340 D HN 0.069 nan 8.370 nan 0.000 0.517 341 P HA -0.092 nan 4.420 nan 0.000 0.221 341 P C 0.911 178.199 177.300 -0.019 0.000 1.145 341 P CA 0.811 63.898 63.100 -0.023 0.000 0.795 341 P CB 0.308 31.973 31.700 -0.057 0.000 0.775 342 A N -0.750 122.066 122.820 -0.005 0.000 2.119 342 A HA -0.030 4.290 4.320 0.000 0.000 0.217 342 A C 1.962 179.550 177.584 0.008 0.000 1.153 342 A CA 1.071 53.105 52.037 -0.005 0.000 0.692 342 A CB -0.496 18.504 19.000 0.001 0.000 0.799 342 A HN 0.113 nan 8.150 nan 0.000 0.458 343 R N -1.443 119.070 120.500 0.021 0.000 2.549 343 R HA 0.164 4.504 4.340 0.000 0.000 0.361 343 R C 0.160 176.480 176.300 0.033 0.000 0.969 343 R CA 0.172 56.289 56.100 0.028 0.000 1.158 343 R CB 0.545 30.864 30.300 0.033 0.000 1.456 343 R HN 0.233 nan 8.270 nan 0.000 0.540 344 S N 1.147 116.868 115.700 0.036 0.000 3.483 344 S HA 0.277 4.747 4.470 0.000 0.000 0.274 344 S C -0.568 174.070 174.600 0.063 0.000 1.289 344 S CA -0.280 57.941 58.200 0.035 0.000 0.938 344 S CB -0.365 62.855 63.200 0.034 0.000 1.453 344 S HN 0.268 nan 8.310 nan 0.000 0.494 345 c N 2.956 121.601 118.600 0.075 0.000 2.985 345 c HA 0.952 5.522 4.570 0.000 0.000 0.314 345 c C 0.020 174.203 174.090 0.155 0.000 1.215 345 c CA -0.839 55.582 56.329 0.153 0.000 1.414 345 c CB 0.973 43.568 42.510 0.142 0.000 1.842 345 c HN 0.871 nan 8.230 nan 0.000 0.477 346 A N 2.178 125.120 122.820 0.204 0.000 2.587 346 A HA 0.938 5.258 4.320 0.000 0.000 0.293 346 A C -1.754 175.788 177.584 -0.069 0.000 1.087 346 A CA -0.317 51.760 52.037 0.066 0.000 0.692 346 A CB 1.002 20.020 19.000 0.031 0.000 1.291 346 A HN 0.639 nan 8.150 nan 0.000 0.407 347 I N 0.876 121.361 120.570 -0.142 0.000 2.608 347 I HA 0.650 4.820 4.170 0.000 0.000 0.295 347 I C -0.770 175.176 176.117 -0.285 0.000 1.049 347 I CA -0.815 60.329 61.300 -0.260 0.000 1.063 347 I CB 1.555 39.463 38.000 -0.154 0.000 1.248 347 I HN 0.359 nan 8.210 nan 0.000 0.424 348 V N 4.642 124.317 119.914 -0.399 0.000 2.733 348 V HA 0.332 4.452 4.120 0.000 0.000 0.306 348 V C -0.236 175.717 176.094 -0.236 0.000 1.084 348 V CA -0.779 61.306 62.300 -0.358 0.000 0.905 348 V CB 2.477 33.901 31.823 -0.664 0.000 1.010 348 V HN 0.755 nan 8.190 nan 0.000 0.424 349 E N 2.866 122.983 120.200 -0.140 0.000 2.081 349 E HA 0.253 4.603 4.350 0.000 0.000 0.281 349 E C -0.878 175.687 176.600 -0.059 0.000 0.986 349 E CA -0.597 55.743 56.400 -0.100 0.000 0.796 349 E CB 0.881 30.523 29.700 -0.098 0.000 1.085 349 E HN 0.739 nan 8.360 nan 0.000 0.398 350 D N 3.659 124.047 120.400 -0.019 0.000 2.383 350 D HA -0.044 4.596 4.640 0.000 0.000 0.252 350 D C -0.262 175.972 176.300 -0.110 0.000 1.166 350 D CA 0.128 54.142 54.000 0.022 0.000 0.879 350 D CB 0.797 41.642 40.800 0.075 0.000 1.164 350 D HN 0.492 nan 8.370 nan 0.000 0.462 351 D N 2.838 123.185 120.400 -0.087 0.000 2.673 351 D HA 0.337 4.977 4.640 0.000 0.000 0.278 351 D C 0.665 176.881 176.300 -0.141 0.000 1.393 351 D CA -0.244 53.651 54.000 -0.175 0.000 0.805 351 D CB -0.094 40.599 40.800 -0.177 0.000 1.110 351 D HN 0.561 nan 8.370 nan 0.000 0.476 352 G N 0.322 109.106 108.800 -0.026 0.000 2.362 352 G HA2 -0.178 3.782 3.960 0.000 0.000 0.517 352 G HA3 -0.178 3.782 3.960 0.000 0.000 0.517 352 G C 0.393 175.365 174.900 0.119 0.000 1.256 352 G CA -0.351 44.788 45.100 0.064 0.000 1.027 352 G HN 0.129 nan 8.290 nan 0.000 0.491 353 L N 0.455 121.707 121.223 0.049 0.000 2.353 353 L HA -0.056 4.284 4.340 0.000 0.000 0.220 353 L C 2.698 179.581 176.870 0.022 0.000 1.133 353 L CA 1.177 55.992 54.840 -0.042 0.000 0.798 353 L CB -0.307 41.716 42.059 -0.061 0.000 0.922 353 L HN 0.489 nan 8.230 nan 0.000 0.445 354 Q N -0.016 119.830 119.800 0.078 0.000 2.515 354 Q HA -0.070 4.270 4.340 0.000 0.000 0.212 354 Q C 2.224 178.300 176.000 0.128 0.000 0.970 354 Q CA 1.060 56.956 55.803 0.156 0.000 0.941 354 Q CB 0.031 28.836 28.738 0.112 0.000 0.998 354 Q HN 0.631 nan 8.270 nan 0.000 0.518 355 S N -0.961 114.788 115.700 0.081 0.000 2.515 355 S HA 0.019 4.489 4.470 0.000 0.000 0.231 355 S C 1.898 176.562 174.600 0.106 0.000 0.987 355 S CA 0.615 58.880 58.200 0.109 0.000 0.936 355 S CB 0.044 63.357 63.200 0.188 0.000 0.766 355 S HN 0.324 nan 8.310 nan 0.000 0.528 356 A N 0.685 123.504 122.820 -0.002 0.000 2.014 356 A HA 0.290 4.610 4.320 0.000 0.000 0.218 356 A C 1.667 179.110 177.584 -0.235 0.000 1.163 356 A CA 0.623 52.577 52.037 -0.137 0.000 0.652 356 A CB -0.725 18.086 19.000 -0.316 0.000 0.808 356 A HN 0.558 nan 8.150 nan 0.000 0.449 357 F N 0.451 120.429 119.950 0.046 0.000 2.317 357 F HA -0.063 4.464 4.527 0.000 0.000 0.293 357 F C 2.862 178.698 175.800 0.061 0.000 1.085 357 F CA 1.475 59.491 58.000 0.027 0.000 1.390 357 F CB -0.521 38.459 39.000 -0.033 0.000 1.077 357 F HN 0.297 nan 8.300 nan 0.000 0.517 358 T N -1.641 113.026 114.554 0.188 0.000 2.881 358 T HA -0.127 4.223 4.350 0.000 0.000 0.270 358 T C 2.000 176.779 174.700 0.132 0.000 1.068 358 T CA 1.014 63.174 62.100 0.100 0.000 1.131 358 T CB -0.580 68.296 68.868 0.013 0.000 0.871 358 T HN 0.201 nan 8.240 nan 0.000 0.479 359 A N 1.837 124.731 122.820 0.124 0.000 1.855 359 A HA 0.546 4.866 4.320 0.000 0.000 0.213 359 A C 2.864 180.600 177.584 0.253 0.000 1.195 359 A CA 1.361 53.469 52.037 0.119 0.000 0.610 359 A CB -1.424 17.644 19.000 0.114 0.000 0.837 359 A HN 0.681 nan 8.150 nan 0.000 0.444 360 A N -0.581 122.412 122.820 0.288 0.000 1.917 360 A HA -0.260 4.060 4.320 0.000 0.000 0.219 360 A C 1.980 179.855 177.584 0.485 0.000 1.182 360 A CA 2.299 54.617 52.037 0.467 0.000 0.633 360 A CB -1.080 18.088 19.000 0.280 0.000 0.819 360 A HN 0.823 nan 8.150 nan 0.000 0.448 361 H N -0.711 118.513 119.070 0.257 0.000 2.289 361 H HA -0.185 4.371 4.556 0.000 0.000 0.296 361 H C 2.261 177.779 175.328 0.316 0.000 1.091 361 H CA 2.199 58.386 56.048 0.233 0.000 1.274 361 H CB 0.028 29.893 29.762 0.172 0.000 1.364 361 H HN 0.401 nan 8.280 nan 0.000 0.490 362 Q N 0.432 120.524 119.800 0.486 0.000 2.084 362 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 362 Q C 2.716 178.914 176.000 0.331 0.000 0.978 362 Q CA 1.275 57.319 55.803 0.402 0.000 0.844 362 Q CB -0.430 28.439 28.738 0.219 0.000 0.898 362 Q HN 0.563 nan 8.270 nan 0.000 0.426 363 L N -0.068 121.375 121.223 0.367 0.000 2.265 363 L HA -0.122 4.218 4.340 0.000 0.000 0.215 363 L C 2.227 179.468 176.870 0.618 0.000 1.117 363 L CA 0.969 56.061 54.840 0.419 0.000 0.782 363 L CB -0.716 41.599 42.059 0.426 0.000 0.914 363 L HN 0.282 nan 8.230 nan 0.000 0.441 364 G N -1.309 107.814 108.800 0.538 0.000 2.404 364 G HA2 -0.228 3.732 3.960 0.000 0.000 0.215 364 G HA3 -0.228 3.732 3.960 0.000 0.000 0.215 364 G C 1.369 176.317 174.900 0.081 0.000 1.174 364 G CA 0.284 45.569 45.100 0.308 0.000 0.780 364 G HN 0.337 nan 8.290 nan 0.000 0.537 365 H N 0.158 119.253 119.070 0.042 0.000 2.319 365 H HA -0.077 4.479 4.556 0.000 0.000 0.297 365 H C 2.873 178.152 175.328 -0.081 0.000 1.097 365 H CA 1.467 57.483 56.048 -0.054 0.000 1.285 365 H CB -0.534 29.207 29.762 -0.036 0.000 1.368 365 H HN 0.159 nan 8.280 nan 0.000 0.495 366 V N 0.668 120.635 119.914 0.087 0.000 2.392 366 V HA -0.237 3.883 4.120 0.000 0.000 0.249 366 V C 1.579 177.487 176.094 -0.309 0.000 1.059 366 V CA 1.432 63.672 62.300 -0.101 0.000 1.051 366 V CB -0.665 31.086 31.823 -0.120 0.000 0.658 366 V HN 0.206 nan 8.190 nan 0.000 0.455 367 F N 0.277 120.151 119.950 -0.128 0.000 2.696 367 F HA 0.226 4.753 4.527 0.000 0.000 0.296 367 F C 1.320 176.767 175.800 -0.589 0.000 1.181 367 F CA 0.428 58.264 58.000 -0.273 0.000 1.411 367 F CB -0.568 38.420 39.000 -0.021 0.000 1.014 367 F HN 0.253 nan 8.300 nan 0.000 0.512 368 N N -0.168 118.215 118.700 -0.528 0.000 2.925 368 N HA -0.226 4.514 4.740 0.000 0.000 0.244 368 N C 0.013 175.451 175.510 -0.121 0.000 1.000 368 N CA 0.546 53.315 53.050 -0.469 0.000 0.895 368 N CB -1.139 36.833 38.487 -0.858 0.000 1.119 368 N HN 0.260 nan 8.380 nan 0.000 0.569 369 M N 0.286 119.793 119.600 -0.155 0.000 2.163 369 M HA 0.393 4.873 4.480 0.000 0.000 0.305 369 M C 0.491 176.540 176.300 -0.419 0.000 1.166 369 M CA 0.094 55.230 55.300 -0.272 0.000 1.132 369 M CB 0.613 33.059 32.600 -0.257 0.000 1.413 369 M HN 0.075 nan 8.290 nan 0.000 0.478 370 L N -1.058 119.822 121.223 -0.571 0.000 2.303 370 L HA 0.467 4.807 4.340 0.000 0.000 0.256 370 L C -0.711 175.947 176.870 -0.354 0.000 1.034 370 L CA -1.092 53.454 54.840 -0.491 0.000 0.832 370 L CB 1.838 43.574 42.059 -0.537 0.000 1.403 370 L HN 0.626 nan 8.230 nan 0.000 0.419 371 H N 0.103 119.090 119.070 -0.140 0.000 2.764 371 H HA -0.006 4.550 4.556 0.000 0.000 0.341 371 H C -0.076 175.200 175.328 -0.086 0.000 1.072 371 H CA -0.543 55.465 56.048 -0.067 0.000 1.444 371 H CB 1.138 30.929 29.762 0.048 0.000 1.458 371 H HN 0.520 nan 8.280 nan 0.000 0.572 372 D N 1.662 122.108 120.400 0.078 0.000 2.311 372 D HA -0.157 4.483 4.640 0.000 0.000 0.212 372 D C 1.358 177.679 176.300 0.034 0.000 0.972 372 D CA 0.900 54.916 54.000 0.028 0.000 0.887 372 D CB 0.020 40.851 40.800 0.051 0.000 0.915 372 D HN 0.663 nan 8.370 nan 0.000 0.497 373 N N 0.496 119.230 118.700 0.056 0.000 2.383 373 N HA -0.093 4.647 4.740 0.000 0.000 0.192 373 N C 0.139 175.673 175.510 0.040 0.000 1.141 373 N CA -0.085 52.990 53.050 0.041 0.000 0.851 373 N CB 0.025 38.531 38.487 0.032 0.000 0.976 373 N HN -0.088 nan 8.380 nan 0.000 0.465 374 S N -0.263 115.457 115.700 0.033 0.000 2.592 374 S HA 0.176 4.646 4.470 0.000 0.000 0.271 374 S C 1.058 175.667 174.600 0.014 0.000 1.326 374 S CA -0.741 57.468 58.200 0.016 0.000 1.024 374 S CB 2.203 65.388 63.200 -0.024 0.000 0.921 374 S HN 0.135 nan 8.310 nan 0.000 0.527 375 K N 1.418 121.832 120.400 0.022 0.000 2.032 375 K HA -0.062 4.258 4.320 0.000 0.000 0.209 375 K C -0.742 175.882 176.600 0.040 0.000 1.048 375 K CA 1.508 57.813 56.287 0.030 0.000 0.927 375 K CB -1.233 31.286 32.500 0.031 0.000 0.712 375 K HN 0.608 nan 8.250 nan 0.000 0.441 376 P HA -0.091 nan 4.420 nan 0.000 0.225 376 P C 0.885 178.238 177.300 0.089 0.000 1.148 376 P CA 1.067 64.226 63.100 0.099 0.000 0.779 376 P CB -0.002 31.806 31.700 0.179 0.000 0.780 377 c N -1.238 117.379 118.600 0.029 0.000 2.791 377 c HA 0.189 4.759 4.570 0.000 0.000 0.288 377 c C 2.719 176.821 174.090 0.021 0.000 1.271 377 c CA -0.276 56.059 56.329 0.011 0.000 1.726 377 c CB -0.993 41.482 42.510 -0.059 0.000 2.145 377 c HN 0.135 nan 8.230 nan 0.000 0.572 378 I N 1.243 121.827 120.570 0.024 0.000 2.226 378 I HA -0.161 4.009 4.170 0.000 0.000 0.245 378 I C 2.441 178.576 176.117 0.029 0.000 1.100 378 I CA 1.513 62.829 61.300 0.025 0.000 1.374 378 I CB -1.363 36.651 38.000 0.024 0.000 1.057 378 I HN 0.248 nan 8.210 nan 0.000 0.413 379 S N 0.900 116.622 115.700 0.036 0.000 2.387 379 S HA -0.141 4.329 4.470 0.000 0.000 0.230 379 S C 2.037 176.661 174.600 0.040 0.000 1.035 379 S CA 1.371 59.595 58.200 0.039 0.000 1.014 379 S CB -0.167 63.062 63.200 0.049 0.000 0.836 379 S HN 0.367 nan 8.310 nan 0.000 0.466 380 L N 0.715 121.967 121.223 0.047 0.000 2.316 380 L HA 0.150 4.490 4.340 0.000 0.000 0.207 380 L C 1.653 178.539 176.870 0.027 0.000 1.070 380 L CA 0.347 55.214 54.840 0.045 0.000 0.820 380 L CB -0.314 41.789 42.059 0.073 0.000 0.992 380 L HN 0.130 nan 8.230 nan 0.000 0.466 381 N N 0.689 119.400 118.700 0.020 0.000 2.520 381 N HA 0.022 4.762 4.740 0.000 0.000 0.185 381 N C 0.785 176.307 175.510 0.020 0.000 1.068 381 N CA 1.004 54.058 53.050 0.006 0.000 0.911 381 N CB 0.033 38.524 38.487 0.008 0.000 0.961 381 N HN 0.380 nan 8.380 nan 0.000 0.446 382 G N 0.326 109.141 108.800 0.024 0.000 2.662 382 G HA2 -0.146 3.814 3.960 0.000 0.000 0.686 382 G HA3 -0.146 3.814 3.960 0.000 0.000 0.686 382 G C -1.876 173.039 174.900 0.026 0.000 1.271 382 G CA -0.316 44.798 45.100 0.025 0.000 0.816 382 G HN 0.001 nan 8.290 nan 0.000 0.608 383 P HA -0.001 nan 4.420 nan 0.000 0.216 383 P C 1.551 178.862 177.300 0.019 0.000 1.153 383 P CA 1.204 64.315 63.100 0.019 0.000 0.848 383 P CB 0.110 31.819 31.700 0.015 0.000 0.787 384 L N -0.373 120.863 121.223 0.021 0.000 2.848 384 L HA 0.217 4.557 4.340 0.000 0.000 0.240 384 L C 1.007 177.893 176.870 0.027 0.000 1.232 384 L CA -0.372 54.479 54.840 0.018 0.000 1.031 384 L CB -0.271 41.796 42.059 0.014 0.000 1.338 384 L HN -0.120 nan 8.230 nan 0.000 0.509 385 S N 1.140 116.864 115.700 0.040 0.000 2.563 385 S HA 0.102 4.572 4.470 0.000 0.000 0.294 385 S C 0.467 175.092 174.600 0.042 0.000 1.279 385 S CA -0.219 58.023 58.200 0.070 0.000 1.069 385 S CB 0.107 63.354 63.200 0.078 0.000 0.828 385 S HN 0.431 nan 8.310 nan 0.000 0.497 386 T N 2.004 116.573 114.554 0.025 0.000 2.807 386 T HA 0.439 4.789 4.350 0.000 0.000 0.279 386 T C 0.339 174.967 174.700 -0.121 0.000 0.993 386 T CA -0.739 61.333 62.100 -0.046 0.000 0.970 386 T CB 1.346 70.169 68.868 -0.075 0.000 0.950 386 T HN 0.592 nan 8.240 nan 0.000 0.441 387 S N 2.288 117.933 115.700 -0.092 0.000 3.613 387 S HA 0.079 4.549 4.470 0.000 0.000 0.220 387 S C 0.724 175.181 174.600 -0.239 0.000 1.261 387 S CA -0.707 57.430 58.200 -0.106 0.000 1.143 387 S CB -0.714 62.453 63.200 -0.054 0.000 1.315 387 S HN 0.723 nan 8.310 nan 0.000 0.450 388 R N 1.360 121.577 120.500 -0.471 0.000 2.547 388 R HA 0.195 4.535 4.340 0.000 0.000 0.258 388 R C -0.115 175.840 176.300 -0.574 0.000 1.115 388 R CA 0.003 55.819 56.100 -0.474 0.000 1.152 388 R CB -0.026 30.015 30.300 -0.431 0.000 1.221 388 R HN 0.591 nan 8.270 nan 0.000 0.539 389 H N -1.294 117.680 119.070 -0.160 0.000 2.670 389 H HA 0.103 4.659 4.556 0.000 0.000 0.361 389 H C 1.477 176.674 175.328 -0.217 0.000 1.169 389 H CA -0.883 55.047 56.048 -0.197 0.000 1.198 389 H CB 1.731 31.420 29.762 -0.121 0.000 1.700 389 H HN -0.256 nan 8.280 nan 0.000 0.542 390 V N 1.008 120.803 119.914 -0.198 0.000 2.453 390 V HA -0.226 3.894 4.120 0.000 0.000 0.252 390 V C 1.825 177.928 176.094 0.015 0.000 1.068 390 V CA 1.573 63.731 62.300 -0.236 0.000 1.070 390 V CB -0.356 31.026 31.823 -0.735 0.000 0.664 390 V HN 0.605 nan 8.190 nan 0.000 0.461 391 M N -0.272 119.336 119.600 0.013 0.000 2.453 391 M HA 0.362 4.842 4.480 0.000 0.000 0.239 391 M C 0.830 177.210 176.300 0.133 0.000 1.151 391 M CA -0.527 54.781 55.300 0.013 0.000 0.989 391 M CB -0.907 31.636 32.600 -0.094 0.000 1.548 391 M HN 0.268 nan 8.290 nan 0.000 0.479 392 A N 2.842 125.717 122.820 0.092 0.000 2.546 392 A HA 0.227 4.547 4.320 0.000 0.000 0.243 392 A C -0.940 176.629 177.584 -0.025 0.000 1.063 392 A CA -0.725 51.325 52.037 0.021 0.000 0.757 392 A CB -0.289 18.684 19.000 -0.046 0.000 0.991 392 A HN 0.235 nan 8.150 nan 0.000 0.503 393 P HA -0.092 nan 4.420 nan 0.000 0.218 393 P C 0.537 177.668 177.300 -0.282 0.000 1.148 393 P CA 1.750 64.631 63.100 -0.365 0.000 0.822 393 P CB -0.569 30.976 31.700 -0.258 0.000 0.784 394 V N -4.143 115.659 119.914 -0.187 0.000 2.732 394 V HA 0.388 4.508 4.120 0.000 0.000 0.310 394 V C 0.586 176.567 176.094 -0.189 0.000 1.053 394 V CA -1.484 60.709 62.300 -0.178 0.000 0.957 394 V CB 1.079 32.818 31.823 -0.140 0.000 1.018 394 V HN -0.199 nan 8.190 nan 0.000 0.452 395 M N 3.237 122.716 119.600 -0.201 0.000 2.501 395 M HA 0.257 4.737 4.480 0.000 0.000 0.363 395 M C 0.574 176.698 176.300 -0.293 0.000 1.708 395 M CA 0.768 55.934 55.300 -0.223 0.000 1.078 395 M CB -0.107 32.374 32.600 -0.198 0.000 2.107 395 M HN 1.028 nan 8.290 nan 0.000 0.466 396 A N 3.308 125.944 122.820 -0.306 0.000 2.239 396 A HA 0.431 4.751 4.320 0.000 0.000 0.303 396 A C -0.634 176.648 177.584 -0.503 0.000 1.114 396 A CA -0.621 51.204 52.037 -0.353 0.000 0.871 396 A CB 0.314 19.162 19.000 -0.253 0.000 1.201 396 A HN 0.835 nan 8.150 nan 0.000 0.506 397 H N -0.262 118.678 119.070 -0.215 0.000 2.638 397 H HA 0.344 4.900 4.556 -0.000 0.000 0.242 397 H C -0.557 174.596 175.328 -0.292 0.000 1.610 397 H CA -0.451 55.458 56.048 -0.231 0.000 1.275 397 H CB 0.119 29.782 29.762 -0.165 0.000 1.583 397 H HN 0.267 nan 8.280 nan 0.000 0.556 398 V N 2.508 122.216 119.914 -0.344 0.000 2.486 398 V HA -0.161 3.959 4.120 0.000 0.000 0.290 398 V C 0.912 176.831 176.094 -0.291 0.000 0.991 398 V CA 0.381 62.438 62.300 -0.405 0.000 1.142 398 V CB -0.200 31.216 31.823 -0.678 0.000 0.926 398 V HN 0.752 nan 8.190 nan 0.000 0.472 399 D N 9.253 129.501 120.400 -0.254 0.000 2.451 399 D HA 0.009 4.649 4.640 0.000 0.000 0.254 399 D C -1.313 174.888 176.300 -0.165 0.000 1.204 399 D CA -1.372 52.518 54.000 -0.184 0.000 0.896 399 D CB 1.503 42.190 40.800 -0.189 0.000 1.136 399 D HN 0.353 nan 8.370 nan 0.000 0.499 400 P HA 0.098 nan 4.420 nan 0.000 0.257 400 P C 0.332 177.624 177.300 -0.014 0.000 1.325 400 P CA 0.340 63.412 63.100 -0.047 0.000 0.850 400 P CB 0.444 32.160 31.700 0.027 0.000 1.324 401 E N -0.282 119.893 120.200 -0.042 0.000 2.490 401 E HA 0.099 4.449 4.350 0.000 0.000 0.209 401 E C 0.299 176.837 176.600 -0.103 0.000 0.971 401 E CA 0.135 56.574 56.400 0.064 0.000 0.988 401 E CB 0.633 30.392 29.700 0.099 0.000 1.029 401 E HN 0.181 nan 8.360 nan 0.000 0.496 402 E N 0.854 120.936 120.200 -0.196 0.000 3.544 402 E HA 0.094 4.444 4.350 0.000 0.000 0.264 402 E C -2.199 174.329 176.600 -0.120 0.000 1.225 402 E CA -1.420 54.899 56.400 -0.135 0.000 1.045 402 E CB 0.833 30.575 29.700 0.071 0.000 1.338 402 E HN -0.063 nan 8.360 nan 0.000 0.395 403 P HA -0.105 nan 4.420 nan 0.000 0.217 403 P C -0.190 176.825 177.300 -0.475 0.000 1.151 403 P CA 0.872 63.691 63.100 -0.469 0.000 0.828 403 P CB 0.134 31.401 31.700 -0.722 0.000 0.788 404 W N 1.261 122.492 121.300 -0.115 0.000 2.438 404 W HA 0.352 5.012 4.660 0.000 0.000 0.324 404 W C 0.965 177.283 176.519 -0.335 0.000 1.119 404 W CA -0.648 56.589 57.345 -0.180 0.000 1.221 404 W CB 0.591 29.942 29.460 -0.182 0.000 1.253 404 W HN -0.151 nan 8.180 nan 0.000 0.555 405 S N 1.783 117.354 115.700 -0.216 0.000 2.652 405 S HA 0.338 4.808 4.470 0.000 0.000 0.270 405 S C -1.816 172.685 174.600 -0.164 0.000 1.243 405 S CA -1.091 56.810 58.200 -0.498 0.000 0.999 405 S CB 1.422 64.350 63.200 -0.453 0.000 0.973 405 S HN 0.261 nan 8.310 nan 0.000 0.544 406 P HA -0.164 nan 4.420 nan 0.000 0.218 406 P C 1.705 179.008 177.300 0.005 0.000 1.154 406 P CA 1.713 64.790 63.100 -0.039 0.000 0.872 406 P CB -0.354 31.331 31.700 -0.025 0.000 0.790 407 c N -3.215 115.389 118.600 0.007 0.000 2.539 407 c HA 0.194 4.764 4.570 0.000 0.000 0.268 407 c C 2.488 176.634 174.090 0.095 0.000 1.395 407 c CA 0.381 56.764 56.329 0.089 0.000 1.757 407 c CB -1.643 40.906 42.510 0.065 0.000 1.851 407 c HN 0.089 nan 8.230 nan 0.000 0.545 408 S N 1.951 117.658 115.700 0.013 0.000 2.348 408 S HA 0.104 4.574 4.470 0.000 0.000 0.219 408 S C 2.388 176.976 174.600 -0.019 0.000 1.033 408 S CA 1.370 59.570 58.200 0.000 0.000 0.974 408 S CB -0.687 62.562 63.200 0.082 0.000 0.868 408 S HN 0.878 nan 8.310 nan 0.000 0.459 409 A N 1.879 124.678 122.820 -0.035 0.000 2.024 409 A HA -0.132 4.188 4.320 0.000 0.000 0.220 409 A C 2.047 179.625 177.584 -0.009 0.000 1.164 409 A CA 1.788 53.783 52.037 -0.070 0.000 0.643 409 A CB -0.461 18.514 19.000 -0.042 0.000 0.806 409 A HN 0.313 nan 8.150 nan 0.000 0.451 410 R N -0.853 119.680 120.500 0.055 0.000 2.055 410 R HA 0.006 4.346 4.340 0.000 0.000 0.228 410 R C 1.635 177.984 176.300 0.081 0.000 1.143 410 R CA 1.697 57.837 56.100 0.066 0.000 0.945 410 R CB -1.194 29.162 30.300 0.093 0.000 0.841 410 R HN 0.370 nan 8.270 nan 0.000 0.429 411 F N 0.580 120.512 119.950 -0.031 0.000 2.120 411 F HA -0.145 4.382 4.527 0.000 0.000 0.300 411 F C 2.322 178.131 175.800 0.015 0.000 1.095 411 F CA 1.725 59.714 58.000 -0.019 0.000 1.249 411 F CB -0.452 38.514 39.000 -0.058 0.000 0.995 411 F HN 0.113 nan 8.300 nan 0.000 0.480 412 I N -0.916 119.745 120.570 0.153 0.000 2.394 412 I HA -0.276 3.894 4.170 0.000 0.000 0.251 412 I C 2.087 178.295 176.117 0.152 0.000 1.136 412 I CA 1.364 62.743 61.300 0.131 0.000 1.425 412 I CB -0.316 37.655 38.000 -0.048 0.000 1.079 412 I HN 0.094 nan 8.210 nan 0.000 0.425 413 T N 0.600 115.196 114.554 0.069 0.000 2.737 413 T HA -0.175 4.175 4.350 0.000 0.000 0.265 413 T C 1.416 176.161 174.700 0.074 0.000 1.038 413 T CA 1.760 63.890 62.100 0.049 0.000 1.144 413 T CB -0.347 68.526 68.868 0.009 0.000 0.866 413 T HN 0.370 nan 8.240 nan 0.000 0.434 414 D N 0.487 120.917 120.400 0.050 0.000 2.123 414 D HA -0.068 4.572 4.640 0.000 0.000 0.196 414 D C 1.642 178.040 176.300 0.162 0.000 0.992 414 D CA 0.799 54.827 54.000 0.046 0.000 0.833 414 D CB -0.532 40.226 40.800 -0.070 0.000 0.954 414 D HN 0.353 nan 8.370 nan 0.000 0.455 415 F N 0.711 120.689 119.950 0.047 0.000 2.095 415 F HA -0.195 4.332 4.527 0.000 0.000 0.298 415 F C 2.090 178.025 175.800 0.225 0.000 1.104 415 F CA 1.201 59.277 58.000 0.127 0.000 1.232 415 F CB 0.046 39.123 39.000 0.128 0.000 0.987 415 F HN -0.066 nan 8.300 nan 0.000 0.475 416 L N -0.698 120.652 121.223 0.211 0.000 2.095 416 L HA -0.161 4.179 4.340 0.000 0.000 0.204 416 L C 1.962 178.861 176.870 0.048 0.000 1.080 416 L CA 0.932 55.831 54.840 0.099 0.000 0.759 416 L CB -0.829 41.302 42.059 0.120 0.000 0.914 416 L HN 0.018 nan 8.230 nan 0.000 0.439 417 D N 0.325 120.760 120.400 0.057 0.000 2.182 417 D HA -0.153 4.487 4.640 0.000 0.000 0.201 417 D C 1.636 177.945 176.300 0.015 0.000 0.986 417 D CA 1.004 55.021 54.000 0.029 0.000 0.847 417 D CB -0.239 40.576 40.800 0.025 0.000 0.942 417 D HN 0.226 nan 8.370 nan 0.000 0.467 418 N N -0.343 118.386 118.700 0.048 0.000 2.449 418 N HA 0.058 4.798 4.740 0.000 0.000 0.191 418 N C 1.214 176.632 175.510 -0.152 0.000 1.161 418 N CA 0.840 53.909 53.050 0.032 0.000 0.863 418 N CB 0.872 39.491 38.487 0.219 0.000 0.980 418 N HN 0.255 nan 8.380 nan 0.000 0.458 419 G N -0.015 108.700 108.800 -0.142 0.000 2.157 419 G HA2 -0.312 3.648 3.960 0.000 0.000 0.239 419 G HA3 -0.312 3.648 3.960 0.000 0.000 0.239 419 G C 0.474 175.190 174.900 -0.307 0.000 0.982 419 G CA -0.077 44.890 45.100 -0.221 0.000 0.650 419 G HN 0.415 nan 8.290 nan 0.000 0.527 420 Y N 0.604 120.696 120.300 -0.345 0.000 2.578 420 Y HA 0.353 4.903 4.550 0.000 0.000 0.297 420 Y C 2.271 177.925 175.900 -0.410 0.000 1.176 420 Y CA 1.126 58.886 58.100 -0.565 0.000 1.315 420 Y CB 0.656 38.314 38.460 -1.337 0.000 1.031 420 Y HN 0.361 nan 8.280 nan 0.000 0.524 421 G N -2.272 106.486 108.800 -0.070 0.000 4.547 421 G HA2 0.018 3.978 3.960 0.000 0.000 0.301 421 G HA3 0.018 3.978 3.960 0.000 0.000 0.301 421 G C 0.558 175.517 174.900 0.098 0.000 1.240 421 G CA -0.242 44.909 45.100 0.086 0.000 0.970 421 G HN 0.383 nan 8.290 nan 0.000 0.574 422 H N 0.182 119.245 119.070 -0.011 0.000 2.353 422 H HA -0.185 4.371 4.556 0.000 0.000 0.300 422 H C 2.557 177.905 175.328 0.033 0.000 1.090 422 H CA 2.421 58.466 56.048 -0.005 0.000 1.327 422 H CB -0.216 29.520 29.762 -0.044 0.000 1.383 422 H HN 0.400 nan 8.280 nan 0.000 0.508 423 c N 0.011 118.603 118.600 -0.013 0.000 2.413 423 c HA 0.018 4.588 4.570 0.000 0.000 0.292 423 c C 1.921 176.011 174.090 0.000 0.000 1.435 423 c CA 0.147 56.459 56.329 -0.028 0.000 1.791 423 c CB -1.635 40.930 42.510 0.093 0.000 1.784 423 c HN 0.461 nan 8.230 nan 0.000 0.548 424 L N 0.357 121.603 121.223 0.037 0.000 2.627 424 L HA 0.314 4.654 4.340 0.000 0.000 0.232 424 L C 1.994 178.943 176.870 0.131 0.000 1.150 424 L CA 0.947 55.861 54.840 0.123 0.000 0.917 424 L CB -0.437 41.731 42.059 0.183 0.000 1.104 424 L HN 0.389 nan 8.230 nan 0.000 0.445 425 L N -1.012 120.212 121.223 0.002 0.000 2.556 425 L HA 0.129 4.469 4.340 0.000 0.000 0.226 425 L C 0.398 177.276 176.870 0.014 0.000 1.089 425 L CA -0.175 54.684 54.840 0.030 0.000 0.864 425 L CB -0.087 41.922 42.059 -0.083 0.000 1.067 425 L HN 0.285 nan 8.230 nan 0.000 0.477 426 D N 1.334 121.700 120.400 -0.057 0.000 2.308 426 D HA 0.092 4.732 4.640 0.000 0.000 0.251 426 D C -0.258 175.912 176.300 -0.218 0.000 1.127 426 D CA -0.305 53.627 54.000 -0.113 0.000 0.876 426 D CB 1.184 41.923 40.800 -0.101 0.000 1.176 426 D HN -0.016 nan 8.370 nan 0.000 0.446 427 K N 1.910 122.061 120.400 -0.415 0.000 2.319 427 K HA 0.210 4.530 4.320 0.000 0.000 0.265 427 K C -2.080 174.313 176.600 -0.345 0.000 1.000 427 K CA -1.077 54.777 56.287 -0.722 0.000 0.943 427 K CB 0.254 32.376 32.500 -0.629 0.000 0.950 427 K HN 0.417 nan 8.250 nan 0.000 0.485 428 P HA 0.081 nan 4.420 nan 0.000 0.288 428 P C -0.148 177.101 177.300 -0.084 0.000 1.267 428 P CA -0.280 62.761 63.100 -0.098 0.000 0.815 428 P CB 1.464 33.155 31.700 -0.015 0.000 0.989 429 E N 3.305 123.480 120.200 -0.043 0.000 2.031 429 E HA -0.076 4.274 4.350 0.000 0.000 0.193 429 E C 0.038 176.629 176.600 -0.015 0.000 0.994 429 E CA 1.412 57.793 56.400 -0.031 0.000 0.800 429 E CB -0.264 29.428 29.700 -0.014 0.000 0.752 429 E HN 0.488 nan 8.360 nan 0.000 0.447 430 A N 0.895 123.718 122.820 0.004 0.000 2.872 430 A HA 0.413 4.733 4.320 0.000 0.000 0.305 430 A C -2.695 174.908 177.584 0.031 0.000 1.171 430 A CA -1.143 50.905 52.037 0.017 0.000 0.782 430 A CB 0.603 19.615 19.000 0.021 0.000 1.329 430 A HN 0.179 nan 8.150 nan 0.000 0.432 431 P HA 0.543 nan 4.420 nan 0.000 0.292 431 P C -0.331 176.997 177.300 0.048 0.000 1.283 431 P CA -0.486 62.639 63.100 0.042 0.000 0.835 431 P CB 1.068 32.792 31.700 0.041 0.000 1.017 432 L N 2.755 124.010 121.223 0.053 0.000 2.455 432 L HA 0.077 4.417 4.340 0.000 0.000 0.272 432 L C 1.349 178.269 176.870 0.083 0.000 1.174 432 L CA -0.176 54.706 54.840 0.069 0.000 0.869 432 L CB -0.300 41.794 42.059 0.057 0.000 1.130 432 L HN 0.518 nan 8.230 nan 0.000 0.474 433 H N 4.851 123.933 119.070 0.019 0.000 3.004 433 H HA 0.185 4.741 4.556 0.000 0.000 0.316 433 H C -0.566 174.768 175.328 0.010 0.000 1.014 433 H CA 0.026 56.083 56.048 0.016 0.000 1.454 433 H CB 0.578 30.347 29.762 0.011 0.000 1.472 433 H HN 0.401 nan 8.280 nan 0.000 0.571 434 L N 8.209 129.456 121.223 0.039 0.000 2.334 434 L HA 0.281 4.621 4.340 0.000 0.000 0.277 434 L C -1.758 175.212 176.870 0.168 0.000 1.075 434 L CA -2.054 52.830 54.840 0.074 0.000 0.804 434 L CB 1.358 43.413 42.059 -0.007 0.000 1.174 434 L HN 0.557 nan 8.230 nan 0.000 0.438 435 P HA -0.025 nan 4.420 nan 0.000 0.267 435 P C 0.661 177.995 177.300 0.056 0.000 1.209 435 P CA -0.156 63.009 63.100 0.108 0.000 0.763 435 P CB 1.052 32.788 31.700 0.060 0.000 0.816 436 V N 0.924 120.876 119.914 0.062 0.000 3.129 436 V HA -0.004 4.116 4.120 0.000 0.000 0.259 436 V C 1.171 177.190 176.094 -0.126 0.000 1.116 436 V CA 1.040 63.325 62.300 -0.025 0.000 1.127 436 V CB -1.789 30.036 31.823 0.004 0.000 0.742 436 V HN 0.616 nan 8.190 nan 0.000 0.474 437 T N -1.510 112.999 114.554 -0.076 0.000 2.748 437 T HA 0.378 4.728 4.350 0.000 0.000 0.304 437 T C -0.246 174.400 174.700 -0.089 0.000 1.041 437 T CA -0.351 61.692 62.100 -0.095 0.000 1.033 437 T CB 0.373 69.244 68.868 0.005 0.000 0.995 437 T HN 0.226 nan 8.240 nan 0.000 0.536 438 F N 1.799 121.785 119.950 0.060 0.000 2.406 438 F HA 0.303 4.830 4.527 -0.000 0.000 0.327 438 F C -0.999 174.855 175.800 0.091 0.000 1.153 438 F CA -2.267 55.776 58.000 0.072 0.000 1.218 438 F CB 1.094 40.139 39.000 0.074 0.000 1.215 438 F HN 0.455 nan 8.300 nan 0.000 0.570 439 P HA 0.009 nan 4.420 nan 0.000 0.231 439 P C 1.353 178.819 177.300 0.277 0.000 1.168 439 P CA 0.842 64.107 63.100 0.275 0.000 0.779 439 P CB 0.047 31.862 31.700 0.191 0.000 0.844 440 G N 0.217 109.161 108.800 0.239 0.000 2.448 440 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 440 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 440 G C 1.613 176.612 174.900 0.165 0.000 1.135 440 G CA 0.426 45.630 45.100 0.174 0.000 0.784 440 G HN 0.250 nan 8.290 nan 0.000 0.543 441 K N -0.133 120.385 120.400 0.196 0.000 2.211 441 K HA 0.037 4.357 4.320 0.000 0.000 0.201 441 K C 1.792 178.440 176.600 0.080 0.000 1.052 441 K CA 0.556 56.927 56.287 0.140 0.000 0.973 441 K CB 0.160 32.760 32.500 0.166 0.000 0.766 441 K HN 0.023 nan 8.250 nan 0.000 0.466 442 D N -0.380 120.076 120.400 0.094 0.000 2.144 442 D HA -0.101 4.539 4.640 0.000 0.000 0.199 442 D C -0.295 175.838 176.300 -0.278 0.000 0.984 442 D CA 1.332 55.286 54.000 -0.076 0.000 0.834 442 D CB 0.203 41.023 40.800 0.033 0.000 0.955 442 D HN 0.100 nan 8.370 nan 0.000 0.465 443 Y N 0.499 120.841 120.300 0.071 0.000 2.332 443 Y HA 0.173 4.723 4.550 -0.000 0.000 0.325 443 Y C -0.246 175.675 175.900 0.034 0.000 1.054 443 Y CA -1.619 56.519 58.100 0.063 0.000 1.119 443 Y CB 1.263 39.776 38.460 0.088 0.000 1.168 443 Y HN -0.214 nan 8.280 nan 0.000 0.439 444 D N 1.210 121.686 120.400 0.128 0.000 2.371 444 D HA 0.205 4.845 4.640 0.000 0.000 0.242 444 D C 1.280 177.559 176.300 -0.036 0.000 1.218 444 D CA 0.038 54.059 54.000 0.035 0.000 0.945 444 D CB 0.878 41.679 40.800 0.002 0.000 1.137 444 D HN 0.547 nan 8.370 nan 0.000 0.464 445 A N 0.631 123.321 122.820 -0.217 0.000 1.958 445 A HA -0.278 4.042 4.320 0.000 0.000 0.221 445 A C 1.681 179.094 177.584 -0.286 0.000 1.178 445 A CA 2.199 53.929 52.037 -0.512 0.000 0.642 445 A CB -0.877 17.363 19.000 -1.267 0.000 0.816 445 A HN 0.647 nan 8.150 nan 0.000 0.453 446 D N -0.909 119.416 120.400 -0.124 0.000 2.078 446 D HA -0.115 4.525 4.640 0.000 0.000 0.193 446 D C 2.282 178.612 176.300 0.050 0.000 0.990 446 D CA 1.065 55.071 54.000 0.010 0.000 0.827 446 D CB -0.197 40.617 40.800 0.024 0.000 0.975 446 D HN 0.192 nan 8.370 nan 0.000 0.451 447 R N 0.467 121.014 120.500 0.078 0.000 2.103 447 R HA -0.134 4.206 4.340 0.000 0.000 0.242 447 R C 2.291 178.674 176.300 0.138 0.000 1.142 447 R CA 1.089 57.282 56.100 0.156 0.000 0.960 447 R CB -0.531 29.942 30.300 0.288 0.000 0.858 447 R HN 0.478 nan 8.270 nan 0.000 0.439 448 Q N -0.541 119.314 119.800 0.091 0.000 2.061 448 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 448 Q C 2.431 178.472 176.000 0.068 0.000 0.984 448 Q CA 1.694 57.525 55.803 0.046 0.000 0.846 448 Q CB -0.275 28.461 28.738 -0.004 0.000 0.902 448 Q HN 0.350 nan 8.270 nan 0.000 0.421 449 c N 0.749 119.402 118.600 0.087 0.000 2.429 449 c HA -0.158 4.412 4.570 0.000 0.000 0.277 449 c C 2.589 176.794 174.090 0.192 0.000 1.262 449 c CA 0.917 57.348 56.329 0.170 0.000 1.733 449 c CB -0.783 41.828 42.510 0.169 0.000 2.010 449 c HN 0.538 nan 8.230 nan 0.000 0.483 450 Q N -0.040 119.842 119.800 0.136 0.000 2.124 450 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 450 Q C 2.100 178.198 176.000 0.163 0.000 0.977 450 Q CA 1.198 57.073 55.803 0.120 0.000 0.850 450 Q CB -0.230 28.544 28.738 0.061 0.000 0.901 450 Q HN 0.663 nan 8.270 nan 0.000 0.429 451 L N -0.132 121.178 121.223 0.145 0.000 2.201 451 L HA -0.131 4.209 4.340 0.000 0.000 0.212 451 L C 2.059 178.964 176.870 0.058 0.000 1.105 451 L CA 0.958 55.890 54.840 0.154 0.000 0.775 451 L CB -0.131 41.989 42.059 0.103 0.000 0.913 451 L HN 0.247 nan 8.230 nan 0.000 0.440 452 T N -1.621 112.937 114.554 0.006 0.000 2.953 452 T HA 0.030 4.380 4.350 0.000 0.000 0.247 452 T C 1.043 175.534 174.700 -0.348 0.000 1.029 452 T CA 0.868 62.833 62.100 -0.226 0.000 1.144 452 T CB -0.000 68.690 68.868 -0.297 0.000 0.870 452 T HN 0.112 nan 8.240 nan 0.000 0.446 453 F N 1.009 121.003 119.950 0.073 0.000 2.654 453 F HA 0.496 5.023 4.527 -0.000 0.000 0.303 453 F C 1.287 177.148 175.800 0.102 0.000 1.099 453 F CA -0.145 57.894 58.000 0.066 0.000 1.270 453 F CB 0.749 39.769 39.000 0.033 0.000 1.024 453 F HN 0.324 nan 8.300 nan 0.000 0.548 454 G N 0.936 109.917 108.800 0.301 0.000 2.663 454 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 454 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 454 G C -2.448 172.474 174.900 0.037 0.000 1.288 454 G CA -0.980 44.224 45.100 0.174 0.000 0.836 454 G HN -0.053 nan 8.290 nan 0.000 0.584 455 P HA 0.099 nan 4.420 nan 0.000 0.222 455 P C 1.024 178.304 177.300 -0.034 0.000 1.153 455 P CA 1.347 64.373 63.100 -0.124 0.000 0.798 455 P CB 0.172 31.747 31.700 -0.208 0.000 0.796 456 D N -1.141 119.259 120.400 -0.000 0.000 2.323 456 D HA 0.004 4.644 4.640 0.000 0.000 0.209 456 D C 0.702 177.036 176.300 0.057 0.000 0.973 456 D CA 0.612 54.629 54.000 0.027 0.000 0.874 456 D CB -0.056 40.766 40.800 0.035 0.000 0.930 456 D HN 0.095 nan 8.370 nan 0.000 0.521 457 S N 0.647 116.390 115.700 0.072 0.000 2.549 457 S HA 0.165 4.635 4.470 0.000 0.000 0.283 457 S C 0.315 174.954 174.600 0.066 0.000 1.320 457 S CA -0.281 57.964 58.200 0.075 0.000 1.058 457 S CB 0.760 64.040 63.200 0.133 0.000 0.882 457 S HN -0.035 nan 8.310 nan 0.000 0.498 458 R N 1.843 122.368 120.500 0.042 0.000 2.939 458 R HA 0.317 4.657 4.340 0.000 0.000 0.254 458 R C -0.345 175.992 176.300 0.062 0.000 1.123 458 R CA -0.733 55.398 56.100 0.052 0.000 1.020 458 R CB 0.512 30.832 30.300 0.033 0.000 1.206 458 R HN 0.837 nan 8.270 nan 0.000 0.491 459 H N 0.611 119.660 119.070 -0.035 0.000 2.742 459 H HA 0.133 4.689 4.556 -0.000 0.000 0.302 459 H C -0.620 174.682 175.328 -0.042 0.000 1.069 459 H CA -0.198 55.810 56.048 -0.066 0.000 1.446 459 H CB 0.684 30.362 29.762 -0.140 0.000 1.462 459 H HN 0.373 nan 8.280 nan 0.000 0.499 460 c N 9.165 127.466 118.600 -0.498 0.000 2.428 460 c HA 0.127 4.697 4.570 0.000 0.000 0.362 460 c C -1.269 172.447 174.090 -0.624 0.000 1.114 460 c CA -1.112 54.981 56.329 -0.393 0.000 1.473 460 c CB -0.765 41.637 42.510 -0.180 0.000 2.003 460 c HN 0.705 nan 8.230 nan 0.000 0.526 461 P HA 0.077 nan 4.420 nan 0.000 0.261 461 P C 0.780 178.107 177.300 0.046 0.000 1.352 461 P CA 0.503 63.554 63.100 -0.082 0.000 0.891 461 P CB 0.249 32.063 31.700 0.190 0.000 1.383 462 Q N -0.100 119.669 119.800 -0.051 0.000 2.123 462 Q HA 0.039 4.379 4.340 0.000 0.000 0.199 462 Q C 0.902 176.895 176.000 -0.013 0.000 0.966 462 Q CA 0.871 56.650 55.803 -0.040 0.000 0.845 462 Q CB -0.476 28.199 28.738 -0.105 0.000 0.907 462 Q HN 0.302 nan 8.270 nan 0.000 0.439 463 L N 3.190 124.404 121.223 -0.015 0.000 2.325 463 L HA 0.275 4.615 4.340 0.000 0.000 0.284 463 L C -2.127 174.789 176.870 0.077 0.000 1.089 463 L CA -1.758 53.058 54.840 -0.040 0.000 0.836 463 L CB 0.111 42.041 42.059 -0.215 0.000 1.184 463 L HN 0.013 nan 8.230 nan 0.000 0.444 464 P HA 0.282 nan 4.420 nan 0.000 0.277 464 P C -2.359 174.946 177.300 0.009 0.000 1.240 464 P CA -1.179 61.926 63.100 0.008 0.000 0.798 464 P CB -0.112 31.580 31.700 -0.014 0.000 0.979 465 P HA 0.351 nan 4.420 nan 0.000 0.279 465 P C -2.645 174.575 177.300 -0.134 0.000 1.239 465 P CA -1.630 61.430 63.100 -0.066 0.000 0.789 465 P CB -0.515 31.135 31.700 -0.084 0.000 0.933 466 P HA -0.034 nan 4.420 nan 0.000 0.269 466 P C 0.331 177.095 177.300 -0.895 0.000 1.217 466 P CA -0.027 62.697 63.100 -0.626 0.000 0.783 466 P CB 0.032 31.423 31.700 -0.514 0.000 0.898 467 c N -0.534 116.925 118.600 -1.901 0.000 5.861 467 c HA -0.257 4.313 4.570 0.000 0.000 0.322 467 c C 2.359 176.100 174.090 -0.581 0.000 2.387 467 c CA 1.042 56.589 56.329 -1.303 0.000 2.147 467 c CB -2.657 39.484 42.510 -0.614 0.000 3.177 467 c HN 0.730 nan 8.230 nan 0.000 0.298 468 A N 0.609 123.205 122.820 -0.374 0.000 1.902 468 A HA 0.411 4.731 4.320 0.000 0.000 0.217 468 A C 1.007 178.594 177.584 0.005 0.000 1.181 468 A CA 2.500 54.438 52.037 -0.165 0.000 0.623 468 A CB -0.325 18.600 19.000 -0.124 0.000 0.818 468 A HN 2.242 nan 8.150 nan 0.000 0.443 469 A N -1.617 121.317 122.820 0.191 0.000 2.488 469 A HA 0.582 4.902 4.320 0.000 0.000 0.298 469 A C -1.047 176.857 177.584 0.534 0.000 1.044 469 A CA -0.538 51.670 52.037 0.285 0.000 0.693 469 A CB 0.821 19.932 19.000 0.184 0.000 1.272 469 A HN 0.672 nan 8.150 nan 0.000 0.402 470 L N 2.187 123.636 121.223 0.376 0.000 2.283 470 L HA 0.596 4.936 4.340 0.000 0.000 0.287 470 L C -1.210 175.688 176.870 0.046 0.000 1.073 470 L CA 0.087 55.094 54.840 0.278 0.000 0.822 470 L CB -0.232 41.914 42.059 0.145 0.000 1.186 470 L HN 0.631 nan 8.230 nan 0.000 0.436 471 W N 4.853 126.212 121.300 0.098 0.000 2.433 471 W HA 0.572 5.232 4.660 -0.000 0.000 0.315 471 W C -0.500 175.937 176.519 -0.137 0.000 1.087 471 W CA -0.269 57.047 57.345 -0.047 0.000 1.205 471 W CB 1.472 30.878 29.460 -0.091 0.000 1.288 471 W HN 0.433 nan 8.180 nan 0.000 0.504 472 c N 2.574 121.208 118.600 0.057 0.000 2.547 472 c HA 0.573 5.143 4.570 0.000 0.000 0.313 472 c C 0.556 174.555 174.090 -0.153 0.000 1.191 472 c CA -0.965 55.344 56.329 -0.033 0.000 1.474 472 c CB 0.676 43.213 42.510 0.045 0.000 2.081 472 c HN 0.705 nan 8.230 nan 0.000 0.476 473 S N 2.112 117.745 115.700 -0.112 0.000 2.584 473 S HA 0.787 5.257 4.470 0.000 0.000 0.270 473 S C 0.121 174.604 174.600 -0.194 0.000 1.346 473 S CA 0.371 58.480 58.200 -0.151 0.000 1.018 473 S CB 1.076 64.204 63.200 -0.120 0.000 0.899 473 S HN 1.593 nan 8.310 nan 0.000 0.542 474 G N 0.585 109.225 108.800 -0.266 0.000 2.428 474 G HA2 0.479 4.439 3.960 0.000 0.000 0.304 474 G HA3 0.479 4.439 3.960 0.000 0.000 0.304 474 G C -1.648 173.000 174.900 -0.420 0.000 1.303 474 G CA -0.844 44.127 45.100 -0.215 0.000 0.825 474 G HN 0.809 nan 8.290 nan 0.000 0.484 479 H N 0.136 119.253 119.070 0.078 0.000 2.918 479 H HA 0.724 5.280 4.556 0.000 0.000 0.303 479 H C 0.228 175.580 175.328 0.041 0.000 1.380 479 H CA -0.049 56.047 56.048 0.081 0.000 1.134 479 H CB 1.725 31.504 29.762 0.029 0.000 1.842 479 H HN 0.916 nan 8.280 nan 0.000 0.533 480 A N 1.770 124.669 122.820 0.131 0.000 2.477 480 A HA 0.460 4.780 4.320 0.000 0.000 0.246 480 A C 0.589 178.102 177.584 -0.119 0.000 1.078 480 A CA 0.191 52.140 52.037 -0.147 0.000 0.770 480 A CB -0.370 18.556 19.000 -0.123 0.000 1.011 480 A HN 0.582 nan 8.150 nan 0.000 0.494 481 M N 1.348 120.834 119.600 -0.190 0.000 2.744 481 M HA 0.753 5.233 4.480 0.000 0.000 0.283 481 M C -1.480 174.747 176.300 -0.122 0.000 1.275 481 M CA -0.664 54.566 55.300 -0.116 0.000 0.796 481 M CB 1.884 34.434 32.600 -0.083 0.000 1.739 481 M HN 0.455 nan 8.290 nan 0.000 0.454 482 c N 0.659 119.229 118.600 -0.049 0.000 2.561 482 c HA 0.714 5.284 4.570 0.000 0.000 0.319 482 c C -0.544 173.641 174.090 0.159 0.000 1.198 482 c CA -0.349 56.005 56.329 0.042 0.000 1.665 482 c CB 2.067 44.619 42.510 0.070 0.000 2.258 482 c HN 0.884 nan 8.230 nan 0.000 0.493 483 Q N 0.190 119.988 119.800 -0.004 0.000 2.399 483 Q HA 0.781 5.121 4.340 0.000 0.000 0.276 483 Q C -0.720 175.008 176.000 -0.453 0.000 1.098 483 Q CA -0.333 55.296 55.803 -0.290 0.000 0.827 483 Q CB 2.425 30.619 28.738 -0.908 0.000 1.386 483 Q HN 0.737 nan 8.270 nan 0.000 0.443 484 T N -0.159 114.013 114.554 -0.636 0.000 3.097 484 T HA 0.223 4.573 4.350 0.000 0.000 0.332 484 T C -0.367 174.126 174.700 -0.345 0.000 1.269 484 T CA -0.583 61.115 62.100 -0.670 0.000 1.076 484 T CB 0.861 68.754 68.868 -1.624 0.000 1.209 484 T HN 0.426 nan 8.240 nan 0.000 0.474 485 K N 1.877 122.223 120.400 -0.090 0.000 2.487 485 K HA 0.055 4.375 4.320 0.000 0.000 0.192 485 K C 0.431 177.011 176.600 -0.034 0.000 1.027 485 K CA 0.484 56.734 56.287 -0.061 0.000 1.054 485 K CB -0.293 32.155 32.500 -0.086 0.000 0.824 485 K HN 0.927 nan 8.250 nan 0.000 0.510 486 H N -0.760 118.230 119.070 -0.132 0.000 3.415 486 H HA -0.152 4.404 4.556 0.000 0.000 0.213 486 H C -0.071 175.300 175.328 0.072 0.000 1.091 486 H CA 0.604 56.615 56.048 -0.062 0.000 1.182 486 H CB -1.406 28.342 29.762 -0.024 0.000 1.160 486 H HN 0.285 nan 8.280 nan 0.000 0.319 487 S N 0.948 116.716 115.700 0.112 0.000 2.610 487 S HA 0.498 4.968 4.470 0.000 0.000 0.273 487 S C -2.140 172.578 174.600 0.195 0.000 1.274 487 S CA -1.195 57.079 58.200 0.124 0.000 1.023 487 S CB 2.459 65.681 63.200 0.036 0.000 0.962 487 S HN 0.104 nan 8.310 nan 0.000 0.523 488 P HA 0.144 nan 4.420 nan 0.000 0.274 488 P C -0.463 177.056 177.300 0.366 0.000 1.260 488 P CA -0.509 62.737 63.100 0.243 0.000 0.793 488 P CB 0.240 32.023 31.700 0.138 0.000 1.048 489 W N -0.299 121.042 121.300 0.070 0.000 2.123 489 W HA 0.326 4.986 4.660 0.000 0.000 0.351 489 W C 0.828 177.380 176.519 0.054 0.000 1.292 489 W CA -0.446 56.936 57.345 0.061 0.000 1.263 489 W CB -1.206 28.280 29.460 0.044 0.000 1.165 489 W HN 0.353 nan 8.180 nan 0.000 0.590 490 A N 2.324 125.309 122.820 0.275 0.000 2.498 490 A HA 0.090 4.410 4.320 0.000 0.000 0.239 490 A C 0.117 177.805 177.584 0.174 0.000 1.068 490 A CA -0.398 51.759 52.037 0.199 0.000 0.766 490 A CB -0.148 18.947 19.000 0.158 0.000 1.003 490 A HN 0.524 nan 8.150 nan 0.000 0.497 491 D N 0.903 121.388 120.400 0.141 0.000 2.455 491 D HA 0.369 5.009 4.640 0.000 0.000 0.241 491 D C 1.292 177.542 176.300 -0.083 0.000 1.138 491 D CA 1.967 55.989 54.000 0.036 0.000 0.877 491 D CB 0.808 41.659 40.800 0.084 0.000 1.187 491 D HN 1.095 nan 8.370 nan 0.000 0.451 492 G N 1.860 110.479 108.800 -0.302 0.000 2.176 492 G HA2 -0.248 3.712 3.960 0.000 0.000 0.232 492 G HA3 -0.248 3.712 3.960 0.000 0.000 0.232 492 G C 0.464 175.301 174.900 -0.104 0.000 0.986 492 G CA 0.135 44.957 45.100 -0.463 0.000 0.643 492 G HN 0.562 nan 8.290 nan 0.000 0.522 493 T N 4.170 118.740 114.554 0.027 0.000 2.851 493 T HA 0.489 4.839 4.350 0.000 0.000 0.298 493 T C -1.942 172.838 174.700 0.134 0.000 0.977 493 T CA -0.480 61.697 62.100 0.128 0.000 1.126 493 T CB 1.719 70.742 68.868 0.258 0.000 0.916 493 T HN 0.221 nan 8.240 nan 0.000 0.529 494 P HA 0.079 nan 4.420 nan 0.000 0.264 494 P C 0.491 177.903 177.300 0.186 0.000 1.193 494 P CA -0.180 62.984 63.100 0.106 0.000 0.763 494 P CB 0.201 31.951 31.700 0.084 0.000 0.810 495 c N 1.479 120.153 118.600 0.124 0.000 3.911 495 c HA 0.682 5.252 4.570 0.000 0.000 0.318 495 c C 0.749 174.879 174.090 0.068 0.000 1.643 495 c CA 0.121 56.526 56.329 0.125 0.000 1.845 495 c CB 0.129 42.618 42.510 -0.035 0.000 2.981 495 c HN 0.591 nan 8.230 nan 0.000 0.656 496 G N 0.723 109.555 108.800 0.053 0.000 2.749 496 G HA2 0.610 4.570 3.960 0.000 0.000 0.300 496 G HA3 0.610 4.570 3.960 0.000 0.000 0.300 496 G C -2.343 172.579 174.900 0.037 0.000 1.352 496 G CA -0.512 44.609 45.100 0.036 0.000 0.789 496 G HN -0.117 nan 8.290 nan 0.000 0.509 497 P HA 0.183 nan 4.420 nan 0.000 0.219 497 P C 0.495 177.809 177.300 0.023 0.000 1.146 497 P CA 1.804 64.919 63.100 0.025 0.000 0.808 497 P CB 0.409 32.120 31.700 0.018 0.000 0.779 498 A N -1.778 121.054 122.820 0.020 0.000 3.224 498 A HA 0.345 4.665 4.320 0.000 0.000 0.198 498 A C -0.359 177.233 177.584 0.012 0.000 1.080 498 A CA -0.367 51.681 52.037 0.019 0.000 1.184 498 A CB -0.328 18.682 19.000 0.018 0.000 1.277 498 A HN -0.024 nan 8.150 nan 0.000 0.680 499 Q N -0.449 119.357 119.800 0.009 0.000 2.552 499 Q HA 0.930 5.270 4.340 0.000 0.000 0.289 499 Q C -0.302 175.690 176.000 -0.013 0.000 1.097 499 Q CA 0.213 56.012 55.803 -0.007 0.000 0.812 499 Q CB 2.145 30.872 28.738 -0.018 0.000 1.460 499 Q HN 1.103 nan 8.270 nan 0.000 0.452 500 A N -0.313 122.480 122.820 -0.044 0.000 2.587 500 A HA 0.672 4.992 4.320 0.000 0.000 0.293 500 A C -1.220 176.299 177.584 -0.107 0.000 1.087 500 A CA -0.646 51.346 52.037 -0.074 0.000 0.692 500 A CB 0.946 19.870 19.000 -0.127 0.000 1.291 500 A HN 0.746 nan 8.150 nan 0.000 0.407 501 c N 2.219 120.754 118.600 -0.108 0.000 2.415 501 c HA 0.688 5.258 4.570 0.000 0.000 0.369 501 c C -0.016 173.989 174.090 -0.142 0.000 1.279 501 c CA -0.276 55.981 56.329 -0.120 0.000 1.886 501 c CB -0.657 41.816 42.510 -0.061 0.000 2.468 501 c HN 0.691 nan 8.230 nan 0.000 0.553 502 M N 2.592 122.121 119.600 -0.118 0.000 2.213 502 M HA 0.346 4.826 4.480 0.000 0.000 0.286 502 M C 0.717 176.982 176.300 -0.058 0.000 1.008 502 M CA 0.130 55.378 55.300 -0.086 0.000 0.937 502 M CB 1.151 33.706 32.600 -0.076 0.000 1.600 502 M HN 1.038 nan 8.290 nan 0.000 0.450 503 G N 2.050 110.834 108.800 -0.028 0.000 2.249 503 G HA2 -0.156 3.804 3.960 0.000 0.000 0.273 503 G HA3 -0.156 3.804 3.960 0.000 0.000 0.273 503 G C 0.777 175.634 174.900 -0.072 0.000 1.036 503 G CA 0.915 45.990 45.100 -0.042 0.000 0.824 503 G HN 1.655 nan 8.290 nan 0.000 0.504 504 G N -1.799 106.958 108.800 -0.072 0.000 2.225 504 G HA2 -0.123 3.837 3.960 0.000 0.000 0.264 504 G HA3 -0.123 3.837 3.960 0.000 0.000 0.264 504 G C 0.058 174.851 174.900 -0.178 0.000 1.060 504 G CA 0.965 45.991 45.100 -0.123 0.000 0.833 504 G HN 1.260 nan 8.290 nan 0.000 0.498 505 R N -1.270 119.131 120.500 -0.164 0.000 2.522 505 R HA 0.461 4.801 4.340 0.000 0.000 0.283 505 R C -0.330 175.876 176.300 -0.157 0.000 1.074 505 R CA -0.527 55.475 56.100 -0.163 0.000 0.925 505 R CB 1.462 31.691 30.300 -0.119 0.000 1.205 505 R HN 0.356 nan 8.270 nan 0.000 0.436 506 c N 5.689 124.185 118.600 -0.174 0.000 2.566 506 c HA 0.495 5.065 4.570 0.000 0.000 0.393 506 c C 0.005 174.038 174.090 -0.095 0.000 1.309 506 c CA -0.147 56.095 56.329 -0.145 0.000 1.801 506 c CB -1.098 41.316 42.510 -0.160 0.000 2.493 506 c HN 0.634 nan 8.230 nan 0.000 0.575 507 L N 0.000 121.177 121.223 -0.077 0.000 2.949 507 L HA 0.000 4.340 4.340 0.000 0.000 0.249 507 L CA 0.000 54.809 54.840 -0.052 0.000 0.813 507 L CB 0.000 42.032 42.059 -0.046 0.000 0.961 507 L HN 0.000 nan 8.230 nan 0.000 0.502