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 3icf_1_A DATA FIRST_RESID 191 DATA SEQUENCE SQEFISKXVN DLFLKGKYLP KKYVAAIISH ADTLFRQEPS XVELENNSTP DATA SEQUENCE DVKISVCGDT HGQFYDVLNL FRKFGKVGPK HTYLFNGDFV DRGSWSCEVA DATA SEQUENCE LLFYCLKILH PNNFFLNRGN HESDNXNKIY GFEDECKYKY SQRIFNXFAQ DATA SEQUENCE SFESLPLATL INNDYLVXHG GLPSDPSATL SDFKNIDRFA QPPRDGAFXE DATA SEQUENCE LLWADPQEAN GXGPSQRXXG HAFGPDITDR FLRNNKLRKI FRSHELRXGG DATA SEQUENCE VQFEQKGKLX TVFSAPNYCD SQGNLGGVIH VVPGHGILQA GRNDDQNLII DATA SEQUENCE ETFEAVEHPD IKPXAYS 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 191 S HA 0.000 nan 4.470 nan 0.000 0.327 191 S C 0.000 174.600 174.600 0.001 0.000 1.055 191 S CA 0.000 58.181 58.200 -0.032 0.000 1.107 191 S CB 0.000 63.201 63.200 0.001 0.000 0.593 192 Q N 0.703 120.489 119.800 -0.023 0.000 2.084 192 Q HA -0.113 4.358 4.340 0.218 0.000 0.202 192 Q C 1.636 177.630 176.000 -0.010 0.000 0.978 192 Q CA 2.115 57.909 55.803 -0.015 0.000 0.844 192 Q CB -0.580 28.154 28.738 -0.007 0.000 0.898 192 Q HN 0.820 nan 8.270 nan 0.000 0.426 193 E N -0.072 120.128 120.200 -0.001 0.000 2.086 193 E HA -0.202 4.279 4.350 0.218 0.000 0.200 193 E C 1.576 178.168 176.600 -0.013 0.000 1.012 193 E CA 1.370 57.765 56.400 -0.009 0.000 0.812 193 E CB -0.419 29.284 29.700 0.005 0.000 0.743 193 E HN 0.334 nan 8.360 nan 0.000 0.453 194 F N 0.143 120.028 119.950 -0.109 0.000 2.146 194 F HA -0.108 4.550 4.527 0.218 0.000 0.298 194 F C 1.855 177.563 175.800 -0.154 0.000 1.096 194 F CA 1.213 59.130 58.000 -0.139 0.000 1.275 194 F CB -0.036 38.883 39.000 -0.136 0.000 1.008 194 F HN -0.012 nan 8.300 nan 0.000 0.480 195 I N -0.896 119.689 120.570 0.026 0.000 2.252 195 I HA -0.292 4.009 4.170 0.218 0.000 0.245 195 I C 2.494 178.513 176.117 -0.163 0.000 1.102 195 I CA 1.316 62.576 61.300 -0.067 0.000 1.385 195 I CB -0.732 37.250 38.000 -0.030 0.000 1.064 195 I HN 0.022 nan 8.210 nan 0.000 0.414 196 S N 0.306 115.924 115.700 -0.137 0.000 2.368 196 S HA -0.067 4.534 4.470 0.218 0.000 0.225 196 S C 1.114 175.608 174.600 -0.176 0.000 1.030 196 S CA 0.961 59.082 58.200 -0.131 0.000 0.999 196 S CB -0.073 63.070 63.200 -0.095 0.000 0.844 196 S HN 0.197 nan 8.310 nan 0.000 0.459 200 N N 0.847 119.508 118.700 -0.064 0.000 2.207 200 N HA -0.068 4.803 4.740 0.218 0.000 0.182 200 N C 0.965 176.454 175.510 -0.035 0.000 1.020 200 N CA 1.733 54.761 53.050 -0.037 0.000 0.858 200 N CB 0.044 38.497 38.487 -0.056 0.000 0.991 200 N HN 0.528 nan 8.380 nan 0.000 0.427 201 D N -0.046 120.300 120.400 -0.090 0.000 2.305 201 D HA 0.052 4.823 4.640 0.218 0.000 0.206 201 D C 1.532 177.792 176.300 -0.068 0.000 0.974 201 D CA 0.242 54.194 54.000 -0.080 0.000 0.871 201 D CB 0.559 41.290 40.800 -0.116 0.000 0.947 201 D HN 0.096 nan 8.370 nan 0.000 0.516 202 L N -0.969 120.192 121.223 -0.103 0.000 2.675 202 L HA 0.139 4.610 4.340 0.218 0.000 0.178 202 L C 1.625 178.589 176.870 0.156 0.000 1.135 202 L CA 0.492 55.298 54.840 -0.057 0.000 0.855 202 L CB -0.485 41.437 42.059 -0.228 0.000 1.235 202 L HN -0.179 nan 8.230 nan 0.000 0.499 203 F N 0.126 120.101 119.950 0.041 0.000 2.186 203 F HA -0.034 4.624 4.527 0.218 0.000 0.299 203 F C 2.276 178.171 175.800 0.159 0.000 1.090 203 F CA 0.895 58.935 58.000 0.066 0.000 1.307 203 F CB -1.028 37.918 39.000 -0.090 0.000 1.019 203 F HN -0.024 nan 8.300 nan 0.000 0.489 204 L N -0.736 120.686 121.223 0.331 0.000 2.465 204 L HA -0.113 4.358 4.340 0.218 0.000 0.224 204 L C 1.365 178.376 176.870 0.235 0.000 1.145 204 L CA 0.898 55.896 54.840 0.264 0.000 0.834 204 L CB -0.411 41.736 42.059 0.148 0.000 0.944 204 L HN -0.046 nan 8.230 nan 0.000 0.451 205 K N 0.058 120.569 120.400 0.184 0.000 2.397 205 K HA 0.242 4.693 4.320 0.218 0.000 0.202 205 K C 0.896 177.577 176.600 0.135 0.000 1.022 205 K CA 0.344 56.711 56.287 0.134 0.000 1.141 205 K CB 0.471 33.014 32.500 0.072 0.000 0.857 205 K HN 0.156 nan 8.250 nan 0.000 0.514 206 G N 1.750 110.675 108.800 0.209 0.000 2.295 206 G HA2 -0.335 3.756 3.960 0.218 0.000 0.287 206 G HA3 -0.335 3.756 3.960 0.218 0.000 0.287 206 G C -0.561 174.325 174.900 -0.023 0.000 1.055 206 G CA 0.405 45.611 45.100 0.177 0.000 0.922 206 G HN 0.296 nan 8.290 nan 0.000 0.503 207 K N -1.012 119.390 120.400 0.004 0.000 2.281 207 K HA 0.729 5.180 4.320 0.218 0.000 0.242 207 K C -0.567 176.046 176.600 0.021 0.000 0.971 207 K CA -1.031 55.157 56.287 -0.166 0.000 0.834 207 K CB 1.424 33.898 32.500 -0.042 0.000 1.181 207 K HN 0.141 nan 8.250 nan 0.000 0.435 208 Y N 0.221 120.648 120.300 0.212 0.000 2.496 208 Y HA 0.368 5.049 4.550 0.219 0.000 0.331 208 Y C 0.348 176.466 175.900 0.364 0.000 1.140 208 Y CA -1.315 56.986 58.100 0.335 0.000 1.166 208 Y CB 0.515 39.026 38.460 0.086 0.000 1.249 208 Y HN 0.241 nan 8.280 nan 0.000 0.479 209 L N 3.948 125.583 121.223 0.688 0.000 2.456 209 L HA 0.190 4.661 4.340 0.218 0.000 0.272 209 L C -2.066 175.094 176.870 0.483 0.000 1.189 209 L CA -1.612 53.490 54.840 0.437 0.000 0.846 209 L CB 0.421 42.709 42.059 0.382 0.000 1.111 209 L HN 0.375 nan 8.230 nan 0.000 0.475 210 P HA -0.066 nan 4.420 nan 0.000 0.261 210 P C 0.099 177.569 177.300 0.284 0.000 1.173 210 P CA 0.332 63.633 63.100 0.335 0.000 0.760 210 P CB 0.423 32.342 31.700 0.364 0.000 0.783 211 K N 3.191 123.720 120.400 0.215 0.000 2.160 211 K HA -0.241 4.211 4.320 0.218 0.000 0.206 211 K C 1.861 178.468 176.600 0.011 0.000 1.047 211 K CA 1.860 58.216 56.287 0.114 0.000 0.930 211 K CB -0.117 32.449 32.500 0.109 0.000 0.720 211 K HN 0.554 nan 8.250 nan 0.000 0.450 212 K N -0.064 120.315 120.400 -0.036 0.000 2.097 212 K HA -0.184 4.267 4.320 0.218 0.000 0.206 212 K C 1.651 178.130 176.600 -0.202 0.000 1.049 212 K CA 1.556 57.745 56.287 -0.165 0.000 0.933 212 K CB -0.398 31.943 32.500 -0.266 0.000 0.717 212 K HN 0.169 nan 8.250 nan 0.000 0.442 213 Y N 1.667 122.000 120.300 0.055 0.000 2.163 213 Y HA -0.163 4.518 4.550 0.218 0.000 0.288 213 Y C 2.573 178.497 175.900 0.040 0.000 1.136 213 Y CA 0.852 59.002 58.100 0.082 0.000 1.147 213 Y CB -0.215 38.370 38.460 0.207 0.000 0.987 213 Y HN -0.181 nan 8.280 nan 0.000 0.509 214 V N 0.100 120.094 119.914 0.134 0.000 2.282 214 V HA -0.404 3.847 4.120 0.218 0.000 0.249 214 V C 2.478 178.504 176.094 -0.114 0.000 1.057 214 V CA 1.928 64.198 62.300 -0.051 0.000 1.032 214 V CB -1.370 30.268 31.823 -0.308 0.000 0.645 214 V HN 0.502 nan 8.190 nan 0.000 0.447 215 A N -0.157 122.598 122.820 -0.108 0.000 1.873 215 A HA -0.079 4.372 4.320 0.218 0.000 0.215 215 A C 2.463 180.005 177.584 -0.068 0.000 1.186 215 A CA 2.116 54.081 52.037 -0.120 0.000 0.616 215 A CB -0.936 18.003 19.000 -0.102 0.000 0.823 215 A HN 0.586 nan 8.150 nan 0.000 0.442 216 A N 0.012 122.809 122.820 -0.038 0.000 1.873 216 A HA -0.170 4.281 4.320 0.218 0.000 0.218 216 A C 2.145 179.753 177.584 0.041 0.000 1.193 216 A CA 1.777 53.807 52.037 -0.013 0.000 0.629 216 A CB -0.737 18.255 19.000 -0.013 0.000 0.826 216 A HN 0.500 nan 8.150 nan 0.000 0.447 217 I N -0.519 120.094 120.570 0.072 0.000 2.127 217 I HA -0.288 4.013 4.170 0.218 0.000 0.241 217 I C 2.364 178.571 176.117 0.150 0.000 1.075 217 I CA 1.673 63.044 61.300 0.119 0.000 1.334 217 I CB -0.326 37.779 38.000 0.175 0.000 1.040 217 I HN 0.317 nan 8.210 nan 0.000 0.405 218 I N -0.365 120.264 120.570 0.099 0.000 2.208 218 I HA -0.332 3.969 4.170 0.218 0.000 0.245 218 I C 2.715 178.864 176.117 0.054 0.000 1.097 218 I CA 1.531 62.908 61.300 0.129 0.000 1.363 218 I CB -0.348 37.539 38.000 -0.188 0.000 1.051 218 I HN 0.199 nan 8.210 nan 0.000 0.413 219 S N -0.709 114.999 115.700 0.013 0.000 2.383 219 S HA -0.250 4.351 4.470 0.218 0.000 0.227 219 S C 2.106 176.741 174.600 0.059 0.000 1.026 219 S CA 1.280 59.487 58.200 0.012 0.000 0.981 219 S CB -0.406 62.781 63.200 -0.022 0.000 0.818 219 S HN 0.555 nan 8.310 nan 0.000 0.472 220 H N -0.183 118.852 119.070 -0.059 0.000 2.395 220 H HA 0.116 4.804 4.556 0.219 0.000 0.299 220 H C 2.230 177.483 175.328 -0.125 0.000 1.070 220 H CA 0.839 56.837 56.048 -0.085 0.000 1.356 220 H CB -0.172 29.535 29.762 -0.090 0.000 1.401 220 H HN 0.509 nan 8.280 nan 0.000 0.524 221 A N 0.827 123.595 122.820 -0.087 0.000 1.858 221 A HA -0.243 4.208 4.320 0.218 0.000 0.216 221 A C 2.052 179.554 177.584 -0.138 0.000 1.190 221 A CA 1.948 53.812 52.037 -0.287 0.000 0.617 221 A CB -0.902 17.838 19.000 -0.432 0.000 0.827 221 A HN 0.651 nan 8.150 nan 0.000 0.443 222 D N -1.156 119.242 120.400 -0.002 0.000 2.127 222 D HA -0.185 4.586 4.640 0.218 0.000 0.190 222 D C 1.937 178.308 176.300 0.119 0.000 1.000 222 D CA 2.523 56.601 54.000 0.130 0.000 0.839 222 D CB -0.222 40.629 40.800 0.086 0.000 0.955 222 D HN 0.365 nan 8.370 nan 0.000 0.446 223 T N 0.215 114.805 114.554 0.061 0.000 2.624 223 T HA -0.208 4.273 4.350 0.218 0.000 0.268 223 T C 2.013 176.734 174.700 0.036 0.000 1.041 223 T CA 1.489 63.619 62.100 0.050 0.000 1.159 223 T CB -0.516 68.381 68.868 0.048 0.000 0.863 223 T HN 0.168 nan 8.240 nan 0.000 0.434 224 L N -0.302 120.896 121.223 -0.042 0.000 1.971 224 L HA -0.139 4.332 4.340 0.218 0.000 0.215 224 L C 2.397 179.207 176.870 -0.100 0.000 1.072 224 L CA 1.816 56.561 54.840 -0.158 0.000 0.758 224 L CB -0.804 41.014 42.059 -0.400 0.000 0.889 224 L HN 0.261 nan 8.230 nan 0.000 0.433 225 F N -0.416 119.573 119.950 0.065 0.000 2.250 225 F HA -0.196 4.463 4.527 0.219 0.000 0.301 225 F C 2.709 178.622 175.800 0.188 0.000 1.077 225 F CA 0.920 58.998 58.000 0.128 0.000 1.348 225 F CB -0.325 38.755 39.000 0.134 0.000 1.040 225 F HN -0.030 nan 8.300 nan 0.000 0.509 226 R N -0.014 120.680 120.500 0.323 0.000 2.189 226 R HA -0.105 4.366 4.340 0.218 0.000 0.218 226 R C 1.809 178.235 176.300 0.210 0.000 1.074 226 R CA 0.729 57.002 56.100 0.289 0.000 0.991 226 R CB -0.299 30.064 30.300 0.105 0.000 0.883 226 R HN 0.384 nan 8.270 nan 0.000 0.457 227 Q N 0.134 120.028 119.800 0.156 0.000 2.472 227 Q HA -0.012 4.459 4.340 0.218 0.000 0.208 227 Q C -0.265 175.831 176.000 0.160 0.000 0.958 227 Q CA 0.635 56.511 55.803 0.123 0.000 0.932 227 Q CB 0.409 29.193 28.738 0.077 0.000 1.007 227 Q HN 0.295 nan 8.270 nan 0.000 0.508 228 E N 1.377 121.710 120.200 0.222 0.000 2.231 228 E HA 0.213 4.694 4.350 0.218 0.000 0.277 228 E C -2.321 174.401 176.600 0.205 0.000 0.999 228 E CA -2.211 54.322 56.400 0.222 0.000 0.827 228 E CB 1.020 30.893 29.700 0.289 0.000 1.101 228 E HN 0.029 nan 8.360 nan 0.000 0.393 229 P HA 0.041 nan 4.420 nan 0.000 0.274 229 P C -0.320 177.017 177.300 0.062 0.000 1.246 229 P CA -0.309 62.853 63.100 0.104 0.000 0.795 229 P CB 0.795 32.540 31.700 0.076 0.000 1.006 233 E N 3.056 123.209 120.200 -0.079 0.000 2.191 233 E HA 0.714 5.195 4.350 0.218 0.000 0.263 233 E C -1.648 174.876 176.600 -0.128 0.000 0.881 233 E CA -0.751 55.599 56.400 -0.084 0.000 0.757 233 E CB 2.397 32.072 29.700 -0.041 0.000 1.147 233 E HN 0.300 nan 8.360 nan 0.000 0.414 234 L N 2.856 123.993 121.223 -0.143 0.000 2.354 234 L HA 0.494 4.965 4.340 0.218 0.000 0.269 234 L C -0.827 176.004 176.870 -0.066 0.000 1.005 234 L CA -0.809 53.934 54.840 -0.162 0.000 0.819 234 L CB 1.667 43.576 42.059 -0.249 0.000 1.311 234 L HN 0.613 nan 8.230 nan 0.000 0.423 235 E N 0.493 120.673 120.200 -0.032 0.000 2.343 235 E HA 0.484 4.965 4.350 0.218 0.000 0.278 235 E C -0.801 175.813 176.600 0.022 0.000 0.910 235 E CA -0.699 55.701 56.400 0.000 0.000 0.757 235 E CB 1.158 30.855 29.700 -0.005 0.000 1.218 235 E HN 0.380 nan 8.360 nan 0.000 0.435 236 N N 1.801 120.522 118.700 0.035 0.000 2.160 236 N HA 0.108 4.979 4.740 0.218 0.000 0.226 236 N C -0.206 175.327 175.510 0.040 0.000 1.256 236 N CA -0.194 52.880 53.050 0.041 0.000 0.890 236 N CB -0.331 38.182 38.487 0.043 0.000 1.116 236 N HN 0.508 nan 8.380 nan 0.000 0.517 237 N N 0.747 119.466 118.700 0.033 0.000 2.094 237 N HA -0.214 4.657 4.740 0.218 0.000 0.191 237 N C 1.516 177.040 175.510 0.023 0.000 1.023 237 N CA 2.212 55.278 53.050 0.026 0.000 0.857 237 N CB -0.060 38.434 38.487 0.011 0.000 1.013 237 N HN 0.447 nan 8.380 nan 0.000 0.426 238 S N -0.502 115.210 115.700 0.021 0.000 2.461 238 S HA -0.043 4.558 4.470 0.218 0.000 0.228 238 S C 0.869 175.485 174.600 0.027 0.000 1.005 238 S CA 0.784 58.996 58.200 0.020 0.000 0.942 238 S CB -0.363 62.848 63.200 0.018 0.000 0.776 238 S HN 0.310 nan 8.310 nan 0.000 0.514 239 T N -0.054 114.519 114.554 0.032 0.000 3.154 239 T HA 0.493 4.974 4.350 0.218 0.000 0.381 239 T C -1.860 172.862 174.700 0.037 0.000 1.368 239 T CA -1.943 60.178 62.100 0.035 0.000 1.155 239 T CB 1.464 70.357 68.868 0.041 0.000 1.120 239 T HN 0.000 nan 8.240 nan 0.000 0.570 240 P HA -0.170 nan 4.420 nan 0.000 0.214 240 P C 0.803 178.130 177.300 0.045 0.000 1.163 240 P CA 1.566 64.700 63.100 0.056 0.000 0.889 240 P CB -0.012 31.727 31.700 0.065 0.000 0.790 241 D N -0.640 119.772 120.400 0.020 0.000 2.352 241 D HA 0.067 4.838 4.640 0.218 0.000 0.236 241 D C -0.037 176.250 176.300 -0.022 0.000 1.148 241 D CA -0.284 53.707 54.000 -0.015 0.000 0.844 241 D CB -0.882 39.907 40.800 -0.019 0.000 0.933 241 D HN -0.013 nan 8.370 nan 0.000 0.507 242 V N 0.675 120.586 119.914 -0.004 0.000 2.350 242 V HA 0.159 4.410 4.120 0.218 0.000 0.276 242 V C 0.452 176.518 176.094 -0.047 0.000 1.028 242 V CA -1.098 61.199 62.300 -0.006 0.000 0.860 242 V CB 1.132 32.979 31.823 0.040 0.000 0.990 242 V HN 0.113 nan 8.190 nan 0.000 0.453 243 K N 5.368 125.680 120.400 -0.146 0.000 2.276 243 K HA 0.519 4.970 4.320 0.218 0.000 0.283 243 K C -0.886 175.619 176.600 -0.159 0.000 1.044 243 K CA -0.429 55.706 56.287 -0.253 0.000 0.944 243 K CB 0.708 32.847 32.500 -0.600 0.000 1.012 243 K HN 0.620 nan 8.250 nan 0.000 0.472 244 I N 3.151 123.667 120.570 -0.089 0.000 2.339 244 I HA 0.122 4.423 4.170 0.218 0.000 0.290 244 I C -0.421 175.645 176.117 -0.085 0.000 0.994 244 I CA -0.497 60.783 61.300 -0.034 0.000 1.191 244 I CB 1.951 39.962 38.000 0.018 0.000 1.343 244 I HN 0.519 nan 8.210 nan 0.000 0.458 245 S N 5.248 120.848 115.700 -0.166 0.000 2.489 245 S HA 0.545 5.146 4.470 0.218 0.000 0.291 245 S C -0.263 174.185 174.600 -0.253 0.000 1.151 245 S CA -0.632 57.426 58.200 -0.236 0.000 1.082 245 S CB 1.912 64.821 63.200 -0.485 0.000 1.019 245 S HN 0.286 nan 8.310 nan 0.000 0.492 246 V N 2.857 122.615 119.914 -0.260 0.000 2.398 246 V HA 0.445 4.696 4.120 0.218 0.000 0.286 246 V C -0.120 175.770 176.094 -0.339 0.000 1.026 246 V CA -0.597 61.549 62.300 -0.256 0.000 0.868 246 V CB 0.911 32.645 31.823 -0.148 0.000 0.982 246 V HN 1.009 nan 8.190 nan 0.000 0.443 247 C N 3.244 122.275 119.300 -0.448 0.000 2.719 247 C HA 0.943 5.534 4.460 0.218 0.000 0.327 247 C C 1.085 175.945 174.990 -0.215 0.000 1.238 247 C CA -0.317 58.457 59.018 -0.407 0.000 1.727 247 C CB 1.570 28.859 27.740 -0.750 0.000 2.256 247 C HN 1.045 nan 8.230 nan 0.000 0.489 248 G N 0.119 108.880 108.800 -0.066 0.000 2.890 248 G HA2 0.498 4.590 3.960 0.218 0.000 0.189 248 G HA3 0.498 4.590 3.960 0.218 0.000 0.189 248 G C -1.104 173.819 174.900 0.038 0.000 1.342 248 G CA -0.319 44.790 45.100 0.014 0.000 1.026 248 G HN 0.743 nan 8.290 nan 0.000 0.579 249 D N -0.197 120.157 120.400 -0.077 0.000 2.548 249 D HA 0.254 5.025 4.640 0.218 0.000 0.231 249 D C 1.268 177.440 176.300 -0.213 0.000 1.142 249 D CA 1.216 55.079 54.000 -0.229 0.000 0.866 249 D CB 0.981 41.561 40.800 -0.368 0.000 1.190 249 D HN 0.420 nan 8.370 nan 0.000 0.469 250 T N -2.706 111.823 114.554 -0.041 0.000 2.993 250 T HA -0.013 4.469 4.350 0.218 0.000 0.260 250 T C 0.402 175.206 174.700 0.175 0.000 0.939 250 T CA -0.350 61.823 62.100 0.122 0.000 0.886 250 T CB -0.044 68.982 68.868 0.263 0.000 1.209 250 T HN 0.490 nan 8.240 nan 0.000 0.518 251 H N 2.354 121.497 119.070 0.121 0.000 2.315 251 H HA -0.158 4.529 4.556 0.218 0.000 0.324 251 H C 1.538 176.929 175.328 0.106 0.000 0.996 251 H CA 1.143 57.248 56.048 0.094 0.000 1.090 251 H CB -1.797 28.087 29.762 0.204 0.000 1.580 251 H HN 0.966 nan 8.280 nan 0.000 0.374 252 G N 1.379 110.281 108.800 0.171 0.000 2.283 252 G HA2 -0.341 3.750 3.960 0.218 0.000 0.280 252 G HA3 -0.341 3.750 3.960 0.218 0.000 0.280 252 G C 0.314 175.401 174.900 0.311 0.000 1.029 252 G CA 0.578 45.790 45.100 0.188 0.000 0.840 252 G HN 0.651 nan 8.290 nan 0.000 0.505 253 Q N -0.740 119.226 119.800 0.278 0.000 2.810 253 Q HA 0.433 4.904 4.340 0.218 0.000 0.236 253 Q C 1.137 177.279 176.000 0.235 0.000 1.278 253 Q CA -0.947 55.025 55.803 0.281 0.000 1.065 253 Q CB 0.175 29.064 28.738 0.252 0.000 1.364 253 Q HN 0.374 nan 8.270 nan 0.000 0.570 254 F N 0.738 120.723 119.950 0.058 0.000 2.120 254 F HA -0.282 4.376 4.527 0.218 0.000 0.300 254 F C 1.036 176.744 175.800 -0.155 0.000 1.095 254 F CA 1.717 59.663 58.000 -0.091 0.000 1.249 254 F CB 0.049 38.937 39.000 -0.186 0.000 0.995 254 F HN 0.476 nan 8.300 nan 0.000 0.480 255 Y N 0.134 120.266 120.300 -0.280 0.000 2.293 255 Y HA -0.195 4.486 4.550 0.218 0.000 0.291 255 Y C 2.338 178.144 175.900 -0.157 0.000 1.137 255 Y CA 1.299 59.223 58.100 -0.293 0.000 1.202 255 Y CB -0.370 37.951 38.460 -0.232 0.000 0.990 255 Y HN 0.060 nan 8.280 nan 0.000 0.537 256 D N -0.845 119.614 120.400 0.098 0.000 2.183 256 D HA -0.109 4.662 4.640 0.218 0.000 0.205 256 D C 2.337 178.664 176.300 0.045 0.000 0.962 256 D CA 0.888 54.983 54.000 0.159 0.000 0.849 256 D CB -0.359 40.627 40.800 0.310 0.000 0.978 256 D HN 0.136 nan 8.370 nan 0.000 0.488 257 V N 1.842 121.753 119.914 -0.005 0.000 2.252 257 V HA -0.256 3.995 4.120 0.218 0.000 0.249 257 V C 2.735 178.733 176.094 -0.160 0.000 1.056 257 V CA 1.333 63.579 62.300 -0.089 0.000 1.022 257 V CB -0.586 31.220 31.823 -0.029 0.000 0.641 257 V HN 0.211 nan 8.190 nan 0.000 0.445 258 L N 0.032 121.106 121.223 -0.248 0.000 2.012 258 L HA -0.246 4.225 4.340 0.218 0.000 0.210 258 L C 2.482 179.279 176.870 -0.122 0.000 1.073 258 L CA 2.347 57.064 54.840 -0.205 0.000 0.748 258 L CB -0.813 40.944 42.059 -0.504 0.000 0.891 258 L HN 0.458 nan 8.230 nan 0.000 0.431 259 N N 0.570 119.175 118.700 -0.159 0.000 2.084 259 N HA -0.230 4.641 4.740 0.218 0.000 0.190 259 N C 1.934 177.255 175.510 -0.314 0.000 1.030 259 N CA 1.117 54.072 53.050 -0.157 0.000 0.849 259 N CB -0.246 38.203 38.487 -0.063 0.000 1.012 259 N HN 0.237 nan 8.380 nan 0.000 0.423 260 L N -0.869 120.069 121.223 -0.474 0.000 2.051 260 L HA -0.228 4.243 4.340 0.218 0.000 0.214 260 L C 1.562 178.185 176.870 -0.412 0.000 1.076 260 L CA 1.570 55.968 54.840 -0.738 0.000 0.758 260 L CB -0.352 41.270 42.059 -0.729 0.000 0.890 260 L HN 0.160 nan 8.230 nan 0.000 0.433 261 F N -0.280 119.569 119.950 -0.168 0.000 2.367 261 F HA -0.077 4.581 4.527 0.218 0.000 0.298 261 F C 2.703 178.437 175.800 -0.110 0.000 1.094 261 F CA 1.135 59.068 58.000 -0.112 0.000 1.409 261 F CB -0.532 38.377 39.000 -0.151 0.000 1.064 261 F HN 0.136 nan 8.300 nan 0.000 0.528 262 R N 1.115 121.616 120.500 0.002 0.000 2.075 262 R HA -0.072 4.399 4.340 0.218 0.000 0.226 262 R C 1.959 178.201 176.300 -0.097 0.000 1.114 262 R CA 1.264 57.340 56.100 -0.040 0.000 0.972 262 R CB -0.454 29.808 30.300 -0.063 0.000 0.869 262 R HN 0.171 nan 8.270 nan 0.000 0.437 263 K N -0.118 120.124 120.400 -0.262 0.000 1.984 263 K HA -0.082 4.369 4.320 0.218 0.000 0.209 263 K C 2.021 178.443 176.600 -0.298 0.000 1.046 263 K CA 1.824 57.853 56.287 -0.430 0.000 0.934 263 K CB -0.217 31.715 32.500 -0.947 0.000 0.717 263 K HN 0.197 nan 8.250 nan 0.000 0.438 264 F N 0.168 120.172 119.950 0.090 0.000 2.710 264 F HA 0.138 4.797 4.527 0.220 0.000 0.298 264 F C 1.111 177.082 175.800 0.285 0.000 1.137 264 F CA 0.078 58.196 58.000 0.197 0.000 1.444 264 F CB 0.521 39.677 39.000 0.260 0.000 1.111 264 F HN 0.189 nan 8.300 nan 0.000 0.580 265 G N 0.909 109.920 108.800 0.353 0.000 2.617 265 G HA2 -0.093 3.998 3.960 0.218 0.000 0.686 265 G HA3 -0.093 3.998 3.960 0.218 0.000 0.686 265 G C -1.223 173.840 174.900 0.272 0.000 1.214 265 G CA -1.265 44.020 45.100 0.310 0.000 0.796 265 G HN -0.082 nan 8.290 nan 0.000 0.654 266 K N -0.177 120.304 120.400 0.136 0.000 2.154 266 K HA 0.587 5.038 4.320 0.218 0.000 0.264 266 K C 0.895 177.467 176.600 -0.046 0.000 1.008 266 K CA -0.494 55.787 56.287 -0.010 0.000 0.937 266 K CB 1.390 33.842 32.500 -0.079 0.000 1.002 266 K HN 1.454 nan 8.250 nan 0.000 0.469 267 V N 2.116 121.928 119.914 -0.169 0.000 2.655 267 V HA 0.582 4.833 4.120 0.218 0.000 0.300 267 V C 0.291 176.129 176.094 -0.427 0.000 1.044 267 V CA 1.094 63.306 62.300 -0.147 0.000 1.095 267 V CB 0.134 31.914 31.823 -0.072 0.000 0.952 267 V HN 0.848 nan 8.190 nan 0.000 0.485 268 G N 4.916 113.556 108.800 -0.267 0.000 2.495 268 G HA2 0.477 4.568 3.960 0.218 0.000 0.294 268 G HA3 0.477 4.568 3.960 0.218 0.000 0.294 268 G C -2.863 172.035 174.900 -0.003 0.000 1.397 268 G CA -0.046 44.929 45.100 -0.209 0.000 0.790 268 G HN 0.422 nan 8.290 nan 0.000 0.486 269 P HA 0.031 nan 4.420 nan 0.000 0.222 269 P C 1.297 178.650 177.300 0.088 0.000 1.147 269 P CA 0.910 64.066 63.100 0.092 0.000 0.790 269 P CB 0.290 32.042 31.700 0.087 0.000 0.780 270 K N -1.771 118.680 120.400 0.085 0.000 2.444 270 K HA 0.037 4.488 4.320 0.218 0.000 0.193 270 K C 0.134 176.794 176.600 0.099 0.000 1.024 270 K CA 0.410 56.739 56.287 0.071 0.000 1.077 270 K CB -0.128 32.401 32.500 0.047 0.000 0.833 270 K HN 0.235 nan 8.250 nan 0.000 0.517 271 H N 0.197 119.287 119.070 0.034 0.000 3.006 271 H HA 0.168 4.855 4.556 0.218 0.000 0.304 271 H C -1.156 174.239 175.328 0.112 0.000 1.403 271 H CA -0.519 55.551 56.048 0.037 0.000 1.615 271 H CB 0.045 29.849 29.762 0.069 0.000 1.935 271 H HN -0.190 nan 8.280 nan 0.000 0.626 272 T N 3.363 118.117 114.554 0.334 0.000 2.913 272 T HA 0.312 4.793 4.350 0.218 0.000 0.297 272 T C -0.407 174.463 174.700 0.282 0.000 1.029 272 T CA 0.214 62.514 62.100 0.335 0.000 1.104 272 T CB 0.645 69.703 68.868 0.317 0.000 0.964 272 T HN 0.284 nan 8.240 nan 0.000 0.532 273 Y N 0.843 121.260 120.300 0.195 0.000 2.536 273 Y HA 0.648 5.329 4.550 0.218 0.000 0.347 273 Y C -0.522 175.303 175.900 -0.126 0.000 1.000 273 Y CA -1.229 56.898 58.100 0.044 0.000 1.051 273 Y CB 1.799 40.347 38.460 0.147 0.000 1.259 273 Y HN 0.430 nan 8.280 nan 0.000 0.468 274 L N 3.290 124.472 121.223 -0.070 0.000 2.406 274 L HA 0.628 5.099 4.340 0.218 0.000 0.272 274 L C -2.114 174.542 176.870 -0.357 0.000 0.980 274 L CA -0.569 54.194 54.840 -0.127 0.000 0.831 274 L CB 0.565 42.612 42.059 -0.020 0.000 1.253 274 L HN 0.362 nan 8.230 nan 0.000 0.406 275 F N 3.808 123.606 119.950 -0.252 0.000 2.405 275 F HA 0.370 5.028 4.527 0.219 0.000 0.355 275 F C 1.260 177.064 175.800 0.008 0.000 1.121 275 F CA -0.214 57.715 58.000 -0.118 0.000 1.112 275 F CB 0.912 39.784 39.000 -0.213 0.000 1.126 275 F HN 0.607 nan 8.300 nan 0.000 0.481 276 N N 2.919 121.706 118.700 0.144 0.000 2.802 276 N HA 0.349 5.220 4.740 0.218 0.000 0.288 276 N C 0.340 175.991 175.510 0.235 0.000 1.268 276 N CA 0.287 53.429 53.050 0.153 0.000 1.035 276 N CB -0.125 38.425 38.487 0.105 0.000 1.353 276 N HN 0.932 nan 8.380 nan 0.000 0.522 277 G N 1.017 109.946 108.800 0.215 0.000 2.710 277 G HA2 -0.228 3.863 3.960 0.218 0.000 0.668 277 G HA3 -0.228 3.863 3.960 0.218 0.000 0.668 277 G C -0.459 174.372 174.900 -0.114 0.000 1.320 277 G CA -0.406 44.692 45.100 -0.004 0.000 0.860 277 G HN 0.440 nan 8.290 nan 0.000 0.538 278 D N -1.615 118.494 120.400 -0.486 0.000 2.708 278 D HA -0.200 4.571 4.640 0.218 0.000 0.236 278 D C 1.064 177.084 176.300 -0.466 0.000 1.146 278 D CA 2.080 55.742 54.000 -0.563 0.000 0.662 278 D CB -1.404 39.051 40.800 -0.574 0.000 1.059 278 D HN 1.231 nan 8.370 nan 0.000 0.428 279 F N -1.678 118.114 119.950 -0.263 0.000 2.743 279 F HA 0.208 4.865 4.527 0.217 0.000 0.297 279 F C 0.972 176.625 175.800 -0.244 0.000 1.131 279 F CA -0.267 57.631 58.000 -0.170 0.000 1.426 279 F CB -0.195 38.804 39.000 -0.002 0.000 1.116 279 F HN 0.009 nan 8.300 nan 0.000 0.583 280 V N -2.094 117.436 119.914 -0.640 0.000 3.096 280 V HA 0.664 4.915 4.120 0.218 0.000 0.319 280 V C -0.813 175.137 176.094 -0.241 0.000 1.103 280 V CA -1.046 60.927 62.300 -0.544 0.000 1.016 280 V CB 1.430 32.547 31.823 -1.176 0.000 1.090 280 V HN 0.236 nan 8.190 nan 0.000 0.449 281 D N 0.422 120.751 120.400 -0.118 0.000 10.696 281 D HA -0.097 4.674 4.640 0.218 0.000 0.338 281 D C 0.829 177.116 176.300 -0.021 0.000 3.143 281 D CA 0.748 54.711 54.000 -0.062 0.000 2.699 281 D CB -0.163 40.439 40.800 -0.329 0.000 1.231 281 D HN 1.073 nan 8.370 nan 0.000 0.946 282 R N -1.168 119.312 120.500 -0.034 0.000 1.247 282 R HA -0.230 4.241 4.340 0.218 0.000 0.031 282 R C 1.161 177.461 176.300 0.000 0.000 0.958 282 R CA 2.171 58.240 56.100 -0.050 0.000 1.979 282 R CB -1.895 28.301 30.300 -0.175 0.000 0.185 282 R HN 0.673 nan 8.270 nan 0.000 0.728 283 G N 0.179 109.025 108.800 0.076 0.000 2.491 283 G HA2 0.264 4.355 3.960 0.218 0.000 0.242 283 G HA3 0.264 4.355 3.960 0.218 0.000 0.242 283 G C 0.528 175.490 174.900 0.102 0.000 1.266 283 G CA 0.274 45.455 45.100 0.135 0.000 0.844 283 G HN 0.296 nan 8.290 nan 0.000 0.571 284 S N 0.818 116.530 115.700 0.019 0.000 2.593 284 S HA 0.078 4.679 4.470 0.218 0.000 0.217 284 S C 0.318 174.712 174.600 -0.343 0.000 0.966 284 S CA -0.027 58.033 58.200 -0.234 0.000 0.914 284 S CB 0.020 62.826 63.200 -0.656 0.000 0.776 284 S HN 0.712 nan 8.310 nan 0.000 0.523 285 W N 1.401 122.742 121.300 0.069 0.000 2.159 285 W HA 0.368 5.159 4.660 0.218 0.000 0.375 285 W C 0.807 177.288 176.519 -0.064 0.000 0.794 285 W CA -0.683 56.655 57.345 -0.011 0.000 2.716 285 W CB -0.421 29.065 29.460 0.043 0.000 1.583 285 W HN 0.166 nan 8.180 nan 0.000 0.702 286 S N 0.281 116.057 115.700 0.126 0.000 2.383 286 S HA -0.186 4.416 4.470 0.218 0.000 0.229 286 S C 1.802 176.404 174.600 0.003 0.000 1.030 286 S CA 1.423 59.655 58.200 0.054 0.000 1.002 286 S CB -0.171 63.097 63.200 0.112 0.000 0.829 286 S HN 0.383 nan 8.310 nan 0.000 0.467 287 C N 1.396 120.730 119.300 0.057 0.000 2.429 287 C HA -0.037 4.554 4.460 0.218 0.000 0.277 287 C C 2.642 177.555 174.990 -0.129 0.000 1.262 287 C CA 0.623 59.659 59.018 0.030 0.000 1.733 287 C CB -1.278 26.533 27.740 0.119 0.000 2.010 287 C HN 0.563 nan 8.230 nan 0.000 0.483 288 E N 1.032 121.001 120.200 -0.384 0.000 2.077 288 E HA -0.137 4.344 4.350 0.218 0.000 0.193 288 E C 2.123 178.487 176.600 -0.394 0.000 0.989 288 E CA 1.341 57.222 56.400 -0.865 0.000 0.800 288 E CB -0.363 28.394 29.700 -1.571 0.000 0.746 288 E HN 0.563 nan 8.360 nan 0.000 0.452 289 V N 0.854 120.658 119.914 -0.183 0.000 2.307 289 V HA -0.223 4.028 4.120 0.218 0.000 0.245 289 V C 2.329 178.156 176.094 -0.446 0.000 1.045 289 V CA 1.681 63.829 62.300 -0.253 0.000 1.024 289 V CB -1.275 30.387 31.823 -0.269 0.000 0.651 289 V HN 0.301 nan 8.190 nan 0.000 0.449 290 A N 0.470 123.166 122.820 -0.207 0.000 1.917 290 A HA -0.174 4.277 4.320 0.218 0.000 0.219 290 A C 2.290 179.774 177.584 -0.167 0.000 1.182 290 A CA 2.272 54.221 52.037 -0.146 0.000 0.633 290 A CB -0.652 18.259 19.000 -0.148 0.000 0.819 290 A HN 0.529 nan 8.150 nan 0.000 0.448 291 L N -1.509 119.739 121.223 0.043 0.000 2.044 291 L HA -0.128 4.343 4.340 0.218 0.000 0.205 291 L C 2.522 179.535 176.870 0.239 0.000 1.075 291 L CA 0.992 55.967 54.840 0.225 0.000 0.747 291 L CB -0.578 41.707 42.059 0.376 0.000 0.903 291 L HN 0.421 nan 8.230 nan 0.000 0.435 292 L N -0.468 120.884 121.223 0.215 0.000 1.997 292 L HA -0.279 4.192 4.340 0.218 0.000 0.216 292 L C 2.472 179.450 176.870 0.181 0.000 1.074 292 L CA 2.025 56.981 54.840 0.194 0.000 0.763 292 L CB -0.711 41.498 42.059 0.250 0.000 0.890 292 L HN 0.021 nan 8.230 nan 0.000 0.434 293 F N -0.758 119.155 119.950 -0.062 0.000 2.091 293 F HA -0.282 4.376 4.527 0.219 0.000 0.299 293 F C 2.584 178.451 175.800 0.111 0.000 1.103 293 F CA 1.272 59.210 58.000 -0.103 0.000 1.228 293 F CB -1.619 37.339 39.000 -0.069 0.000 0.984 293 F HN 0.205 nan 8.300 nan 0.000 0.477 294 Y N -1.250 119.198 120.300 0.246 0.000 2.165 294 Y HA -0.312 4.369 4.550 0.218 0.000 0.286 294 Y C 2.838 178.738 175.900 0.000 0.000 1.155 294 Y CA 0.902 59.123 58.100 0.202 0.000 1.164 294 Y CB -0.780 37.848 38.460 0.280 0.000 0.978 294 Y HN 0.049 nan 8.280 nan 0.000 0.513 295 C N 0.230 119.625 119.300 0.158 0.000 2.432 295 C HA -0.202 4.389 4.460 0.218 0.000 0.277 295 C C 2.712 177.611 174.990 -0.151 0.000 1.249 295 C CA 0.916 59.941 59.018 0.011 0.000 1.725 295 C CB -1.267 26.520 27.740 0.078 0.000 2.028 295 C HN 0.497 nan 8.230 nan 0.000 0.477 296 L N 0.664 121.724 121.223 -0.271 0.000 2.017 296 L HA -0.178 4.294 4.340 0.218 0.000 0.208 296 L C 2.627 179.242 176.870 -0.426 0.000 1.073 296 L CA 1.543 56.093 54.840 -0.484 0.000 0.745 296 L CB -0.665 40.748 42.059 -1.077 0.000 0.894 296 L HN 0.247 nan 8.230 nan 0.000 0.432 297 K N 0.889 121.056 120.400 -0.388 0.000 2.074 297 K HA -0.184 4.267 4.320 0.218 0.000 0.209 297 K C 1.792 178.203 176.600 -0.316 0.000 1.048 297 K CA 1.710 57.872 56.287 -0.208 0.000 0.926 297 K CB -0.341 32.032 32.500 -0.211 0.000 0.713 297 K HN 0.233 nan 8.250 nan 0.000 0.444 298 I N -0.275 120.086 120.570 -0.348 0.000 2.286 298 I HA -0.198 4.103 4.170 0.218 0.000 0.245 298 I C 2.033 177.933 176.117 -0.362 0.000 1.104 298 I CA 0.530 61.558 61.300 -0.454 0.000 1.397 298 I CB -0.173 37.537 38.000 -0.485 0.000 1.072 298 I HN 0.129 nan 8.210 nan 0.000 0.417 299 L N 0.085 121.096 121.223 -0.352 0.000 2.072 299 L HA -0.068 4.403 4.340 0.218 0.000 0.205 299 L C 1.041 177.522 176.870 -0.648 0.000 1.079 299 L CA 1.889 56.438 54.840 -0.486 0.000 0.752 299 L CB -0.368 41.372 42.059 -0.532 0.000 0.906 299 L HN 0.268 nan 8.230 nan 0.000 0.436 300 H N -0.450 118.531 119.070 -0.148 0.000 2.317 300 H HA 0.310 4.996 4.556 0.218 0.000 0.231 300 H C -1.836 173.410 175.328 -0.137 0.000 1.442 300 H CA -1.699 54.292 56.048 -0.095 0.000 1.336 300 H CB 0.347 30.085 29.762 -0.039 0.000 1.533 300 H HN 0.224 nan 8.280 nan 0.000 0.522 301 P HA -0.094 nan 4.420 nan 0.000 0.222 301 P C 0.545 177.733 177.300 -0.187 0.000 1.147 301 P CA 1.048 64.041 63.100 -0.178 0.000 0.790 301 P CB 0.388 31.994 31.700 -0.157 0.000 0.780 302 N N -1.122 117.553 118.700 -0.042 0.000 2.236 302 N HA 0.054 4.925 4.740 0.218 0.000 0.196 302 N C 0.544 176.156 175.510 0.170 0.000 1.114 302 N CA 0.037 53.149 53.050 0.103 0.000 0.859 302 N CB -0.146 38.439 38.487 0.163 0.000 0.982 302 N HN 0.106 nan 8.380 nan 0.000 0.493 303 N N -0.398 118.332 118.700 0.050 0.000 2.200 303 N HA 0.202 5.073 4.740 0.218 0.000 0.224 303 N C -1.406 174.188 175.510 0.140 0.000 1.179 303 N CA -0.149 53.006 53.050 0.175 0.000 0.877 303 N CB 0.723 39.308 38.487 0.163 0.000 1.072 303 N HN 0.043 nan 8.380 nan 0.000 0.519 304 F N 0.583 120.234 119.950 -0.498 0.000 2.588 304 F HA 0.521 5.180 4.527 0.221 0.000 0.318 304 F C -1.792 173.605 175.800 -0.671 0.000 1.155 304 F CA -0.978 56.834 58.000 -0.313 0.000 0.967 304 F CB 0.997 39.922 39.000 -0.125 0.000 1.236 304 F HN -0.246 nan 8.300 nan 0.000 0.455 305 F N 5.673 125.432 119.950 -0.319 0.000 2.601 305 F HA 0.724 5.384 4.527 0.221 0.000 0.309 305 F C -1.286 174.444 175.800 -0.117 0.000 1.089 305 F CA -0.916 57.067 58.000 -0.029 0.000 0.940 305 F CB 2.170 41.183 39.000 0.022 0.000 1.273 305 F HN 0.194 nan 8.300 nan 0.000 0.450 306 L N 2.181 123.573 121.223 0.282 0.000 2.410 306 L HA 0.489 4.960 4.340 0.218 0.000 0.270 306 L C -0.914 176.022 176.870 0.109 0.000 0.983 306 L CA -0.688 54.226 54.840 0.124 0.000 0.822 306 L CB 2.345 44.441 42.059 0.061 0.000 1.285 306 L HN 0.618 nan 8.230 nan 0.000 0.409 307 N N 1.667 120.427 118.700 0.100 0.000 2.498 307 N HA 0.379 5.250 4.740 0.218 0.000 0.287 307 N C -0.502 175.036 175.510 0.046 0.000 1.097 307 N CA -0.837 52.249 53.050 0.060 0.000 0.973 307 N CB 1.498 40.017 38.487 0.055 0.000 1.153 307 N HN 0.447 nan 8.380 nan 0.000 0.472 308 R N 0.548 121.044 120.500 -0.006 0.000 2.643 308 R HA 0.229 4.700 4.340 0.218 0.000 0.270 308 R C 0.061 176.264 176.300 -0.161 0.000 1.061 308 R CA -0.076 55.987 56.100 -0.062 0.000 1.107 308 R CB 0.366 30.651 30.300 -0.024 0.000 0.999 308 R HN 0.691 nan 8.270 nan 0.000 0.460 309 G N 0.860 109.436 108.800 -0.373 0.000 2.600 309 G HA2 0.052 4.143 3.960 0.218 0.000 0.303 309 G HA3 0.052 4.143 3.960 0.218 0.000 0.303 309 G C 0.373 174.864 174.900 -0.682 0.000 1.253 309 G CA -0.697 43.937 45.100 -0.776 0.000 0.974 309 G HN 0.805 nan 8.290 nan 0.000 0.483 310 N N -0.503 117.683 118.700 -0.856 0.000 2.348 310 N HA -0.175 4.696 4.740 0.218 0.000 0.185 310 N C 0.905 176.093 175.510 -0.537 0.000 1.019 310 N CA 1.131 53.720 53.050 -0.768 0.000 0.880 310 N CB -0.226 37.313 38.487 -1.580 0.000 0.965 310 N HN 0.515 nan 8.380 nan 0.000 0.437 311 H N 0.129 118.931 119.070 -0.447 0.000 2.551 311 H HA 0.181 4.869 4.556 0.220 0.000 0.266 311 H C 0.082 175.173 175.328 -0.395 0.000 0.977 311 H CA 0.303 56.173 56.048 -0.297 0.000 1.163 311 H CB 0.303 29.930 29.762 -0.225 0.000 1.381 311 H HN 0.348 nan 8.280 nan 0.000 0.581 312 E N 0.962 120.876 120.200 -0.476 0.000 2.280 312 E HA 0.138 4.619 4.350 0.218 0.000 0.279 312 E C -0.358 176.135 176.600 -0.178 0.000 1.325 312 E CA -0.417 55.487 56.400 -0.825 0.000 1.486 312 E CB 0.360 29.373 29.700 -1.146 0.000 1.466 312 E HN 0.251 nan 8.360 nan 0.000 0.473 313 S N -1.133 114.625 115.700 0.096 0.000 2.570 313 S HA 0.288 4.889 4.470 0.218 0.000 0.270 313 S C 0.166 174.971 174.600 0.341 0.000 1.149 313 S CA -0.907 57.429 58.200 0.226 0.000 0.837 313 S CB 1.538 64.825 63.200 0.145 0.000 1.124 313 S HN -0.070 nan 8.310 nan 0.000 0.465 314 D N 1.593 122.184 120.400 0.318 0.000 2.084 314 D HA -0.030 4.741 4.640 0.218 0.000 0.194 314 D C 0.684 177.168 176.300 0.307 0.000 0.990 314 D CA 1.484 55.691 54.000 0.345 0.000 0.826 314 D CB -0.618 40.334 40.800 0.254 0.000 0.971 314 D HN 0.536 nan 8.370 nan 0.000 0.453 318 K N 1.992 122.493 120.400 0.168 0.000 2.001 318 K HA -0.020 4.431 4.320 0.218 0.000 0.214 318 K C 1.655 178.252 176.600 -0.004 0.000 1.050 318 K CA 1.744 58.058 56.287 0.045 0.000 0.934 318 K CB -0.039 32.510 32.500 0.082 0.000 0.718 318 K HN 0.149 nan 8.250 nan 0.000 0.443 319 I N -0.744 119.832 120.570 0.009 0.000 2.233 319 I HA -0.212 4.089 4.170 0.218 0.000 0.243 319 I C 1.410 177.354 176.117 -0.288 0.000 1.093 319 I CA 1.116 62.298 61.300 -0.197 0.000 1.380 319 I CB -0.095 37.688 38.000 -0.361 0.000 1.067 319 I HN 0.178 nan 8.210 nan 0.000 0.413 320 Y N 0.318 120.654 120.300 0.061 0.000 2.461 320 Y HA 0.293 4.975 4.550 0.220 0.000 0.277 320 Y C 1.626 177.507 175.900 -0.032 0.000 1.182 320 Y CA 0.474 58.575 58.100 0.001 0.000 1.276 320 Y CB 0.667 39.101 38.460 -0.043 0.000 1.087 320 Y HN 0.279 nan 8.280 nan 0.000 0.519 321 G N -0.852 107.999 108.800 0.085 0.000 2.796 321 G HA2 -0.317 3.774 3.960 0.218 0.000 0.198 321 G HA3 -0.317 3.774 3.960 0.218 0.000 0.198 321 G C 0.933 175.883 174.900 0.083 0.000 1.062 321 G CA 0.131 45.269 45.100 0.064 0.000 0.752 321 G HN 0.224 nan 8.290 nan 0.000 0.487 322 F N 2.221 122.148 119.950 -0.039 0.000 2.102 322 F HA 0.130 4.788 4.527 0.219 0.000 0.298 322 F C 2.324 178.028 175.800 -0.161 0.000 1.105 322 F CA 2.556 60.522 58.000 -0.056 0.000 1.239 322 F CB -0.271 38.760 39.000 0.051 0.000 0.991 322 F HN 0.390 nan 8.300 nan 0.000 0.474 323 E N -0.151 119.828 120.200 -0.370 0.000 2.085 323 E HA -0.243 4.239 4.350 0.218 0.000 0.194 323 E C 1.891 178.134 176.600 -0.595 0.000 0.994 323 E CA 1.707 57.530 56.400 -0.960 0.000 0.801 323 E CB -0.181 28.921 29.700 -0.996 0.000 0.743 323 E HN 0.418 nan 8.360 nan 0.000 0.453 324 D N 0.222 120.434 120.400 -0.313 0.000 2.097 324 D HA -0.191 4.581 4.640 0.218 0.000 0.195 324 D C 1.830 178.013 176.300 -0.195 0.000 0.989 324 D CA 0.945 54.835 54.000 -0.182 0.000 0.827 324 D CB -0.322 40.437 40.800 -0.068 0.000 0.966 324 D HN 0.355 nan 8.370 nan 0.000 0.456 325 E N 0.207 120.251 120.200 -0.260 0.000 2.058 325 E HA -0.189 4.292 4.350 0.218 0.000 0.194 325 E C 2.149 178.442 176.600 -0.511 0.000 0.997 325 E CA 0.916 56.984 56.400 -0.553 0.000 0.801 325 E CB -0.070 29.392 29.700 -0.397 0.000 0.746 325 E HN 0.159 nan 8.360 nan 0.000 0.450 326 C N 0.857 119.882 119.300 -0.458 0.000 2.462 326 C HA -0.061 4.530 4.460 0.218 0.000 0.278 326 C C 2.579 177.473 174.990 -0.158 0.000 1.253 326 C CA 1.027 59.856 59.018 -0.315 0.000 1.713 326 C CB -0.713 26.730 27.740 -0.494 0.000 2.049 326 C HN 0.418 nan 8.230 nan 0.000 0.477 327 K N -0.954 119.328 120.400 -0.196 0.000 2.063 327 K HA -0.215 4.236 4.320 0.218 0.000 0.208 327 K C 1.928 178.453 176.600 -0.124 0.000 1.048 327 K CA 2.114 58.330 56.287 -0.118 0.000 0.928 327 K CB -0.537 31.883 32.500 -0.134 0.000 0.713 327 K HN 0.751 nan 8.250 nan 0.000 0.442 328 Y N 1.906 122.047 120.300 -0.266 0.000 2.145 328 Y HA -0.231 4.450 4.550 0.218 0.000 0.286 328 Y C 1.961 177.630 175.900 -0.385 0.000 1.145 328 Y CA 1.655 59.599 58.100 -0.260 0.000 1.148 328 Y CB 0.168 38.485 38.460 -0.238 0.000 0.981 328 Y HN -0.097 nan 8.280 nan 0.000 0.507 329 K N -1.664 118.491 120.400 -0.409 0.000 2.116 329 K HA -0.051 4.400 4.320 0.218 0.000 0.203 329 K C 0.681 176.600 176.600 -1.134 0.000 1.052 329 K CA 1.441 57.111 56.287 -1.028 0.000 0.952 329 K CB 0.002 31.660 32.500 -1.403 0.000 0.729 329 K HN 0.360 nan 8.250 nan 0.000 0.446 330 Y N -0.638 119.492 120.300 -0.284 0.000 3.057 330 Y HA 0.114 4.795 4.550 0.218 0.000 0.148 330 Y C 0.738 176.581 175.900 -0.095 0.000 0.877 330 Y CA -0.338 57.677 58.100 -0.142 0.000 1.833 330 Y CB 0.510 38.935 38.460 -0.058 0.000 1.278 330 Y HN -0.076 nan 8.280 nan 0.000 0.357 331 S N -1.280 114.502 115.700 0.137 0.000 2.636 331 S HA 0.170 4.771 4.470 0.218 0.000 0.266 331 S C -0.010 174.642 174.600 0.086 0.000 1.147 331 S CA -0.639 57.596 58.200 0.059 0.000 0.815 331 S CB 1.674 64.904 63.200 0.050 0.000 1.119 331 S HN 0.231 nan 8.310 nan 0.000 0.470 332 Q N 1.094 120.934 119.800 0.067 0.000 2.096 332 Q HA -0.089 4.382 4.340 0.218 0.000 0.204 332 Q C 2.163 178.241 176.000 0.129 0.000 0.982 332 Q CA 2.500 58.373 55.803 0.116 0.000 0.850 332 Q CB -0.351 28.433 28.738 0.076 0.000 0.901 332 Q HN 0.727 nan 8.270 nan 0.000 0.422 333 R N -0.536 120.004 120.500 0.066 0.000 2.073 333 R HA -0.114 4.357 4.340 0.218 0.000 0.234 333 R C 1.935 178.234 176.300 -0.000 0.000 1.134 333 R CA 1.644 57.759 56.100 0.025 0.000 0.952 333 R CB -0.339 29.964 30.300 0.005 0.000 0.850 333 R HN 0.322 nan 8.270 nan 0.000 0.433 334 I N 0.612 121.193 120.570 0.019 0.000 2.286 334 I HA -0.243 4.058 4.170 0.218 0.000 0.248 334 I C 2.144 178.289 176.117 0.047 0.000 1.115 334 I CA 1.144 62.423 61.300 -0.035 0.000 1.392 334 I CB -1.098 36.899 38.000 -0.005 0.000 1.065 334 I HN 0.217 nan 8.210 nan 0.000 0.418 335 F N 2.239 122.205 119.950 0.028 0.000 2.102 335 F HA -0.109 4.549 4.527 0.218 0.000 0.298 335 F C 1.541 177.374 175.800 0.056 0.000 1.105 335 F CA 0.709 58.733 58.000 0.040 0.000 1.239 335 F CB -0.480 38.479 39.000 -0.068 0.000 0.991 335 F HN 0.083 nan 8.300 nan 0.000 0.474 339 A N 0.324 122.799 122.820 -0.576 0.000 1.908 339 A HA -0.221 4.230 4.320 0.218 0.000 0.218 339 A C 1.871 179.355 177.584 -0.167 0.000 1.181 339 A CA 2.362 54.125 52.037 -0.457 0.000 0.627 339 A CB -0.770 17.901 19.000 -0.550 0.000 0.818 339 A HN 0.573 nan 8.150 nan 0.000 0.445 340 Q N 0.074 119.793 119.800 -0.135 0.000 2.124 340 Q HA -0.140 4.331 4.340 0.218 0.000 0.202 340 Q C 2.422 178.474 176.000 0.087 0.000 0.977 340 Q CA 1.926 57.731 55.803 0.003 0.000 0.850 340 Q CB -0.283 28.446 28.738 -0.015 0.000 0.901 340 Q HN 0.868 nan 8.270 nan 0.000 0.429 341 S N -0.144 115.586 115.700 0.051 0.000 2.419 341 S HA -0.117 4.484 4.470 0.218 0.000 0.233 341 S C 1.588 176.402 174.600 0.356 0.000 1.016 341 S CA 0.676 58.992 58.200 0.193 0.000 0.974 341 S CB -0.350 63.010 63.200 0.267 0.000 0.786 341 S HN 0.216 nan 8.310 nan 0.000 0.492 342 F N 2.399 122.505 119.950 0.260 0.000 2.234 342 F HA 0.141 4.800 4.527 0.220 0.000 0.299 342 F C 2.419 178.316 175.800 0.162 0.000 1.087 342 F CA 0.254 58.374 58.000 0.201 0.000 1.340 342 F CB -1.001 38.091 39.000 0.154 0.000 1.031 342 F HN 0.367 nan 8.300 nan 0.000 0.500 343 E N -0.365 120.058 120.200 0.372 0.000 2.409 343 E HA -0.116 4.365 4.350 0.218 0.000 0.198 343 E C 2.054 178.855 176.600 0.335 0.000 1.024 343 E CA 1.145 57.741 56.400 0.328 0.000 0.861 343 E CB -0.215 29.682 29.700 0.329 0.000 0.788 343 E HN 0.390 nan 8.360 nan 0.000 0.521 344 S N 0.270 116.189 115.700 0.365 0.000 2.486 344 S HA 0.066 4.667 4.470 0.218 0.000 0.220 344 S C 0.995 175.736 174.600 0.236 0.000 1.011 344 S CA -0.314 58.158 58.200 0.453 0.000 0.921 344 S CB -0.149 63.319 63.200 0.447 0.000 0.785 344 S HN 0.053 nan 8.310 nan 0.000 0.517 345 L N 3.048 124.313 121.223 0.071 0.000 2.540 345 L HA 0.231 4.702 4.340 0.218 0.000 0.276 345 L C -2.334 174.510 176.870 -0.044 0.000 1.212 345 L CA -1.613 53.152 54.840 -0.125 0.000 0.893 345 L CB -0.187 41.815 42.059 -0.094 0.000 1.138 345 L HN 0.084 nan 8.230 nan 0.000 0.491 346 P HA -0.025 nan 4.420 nan 0.000 0.268 346 P C 0.475 177.745 177.300 -0.050 0.000 1.208 346 P CA 0.089 63.182 63.100 -0.012 0.000 0.777 346 P CB 0.554 32.304 31.700 0.084 0.000 0.875 347 L N 0.234 121.396 121.223 -0.101 0.000 2.567 347 L HA 0.400 4.872 4.340 0.218 0.000 0.225 347 L C 0.884 177.701 176.870 -0.089 0.000 1.119 347 L CA 0.346 55.120 54.840 -0.110 0.000 0.871 347 L CB -0.125 41.805 42.059 -0.215 0.000 1.036 347 L HN 0.419 nan 8.230 nan 0.000 0.459 348 A N -1.087 121.703 122.820 -0.050 0.000 2.583 348 A HA 0.699 5.150 4.320 0.218 0.000 0.292 348 A C -0.911 176.679 177.584 0.010 0.000 1.045 348 A CA -0.421 51.598 52.037 -0.029 0.000 0.672 348 A CB 1.161 20.126 19.000 -0.059 0.000 1.283 348 A HN -0.118 nan 8.150 nan 0.000 0.419 349 T N 0.867 115.431 114.554 0.016 0.000 2.952 349 T HA 0.586 5.067 4.350 0.218 0.000 0.305 349 T C -1.383 173.318 174.700 0.002 0.000 1.064 349 T CA -0.330 61.769 62.100 -0.002 0.000 1.008 349 T CB 1.412 70.269 68.868 -0.017 0.000 1.078 349 T HN 1.173 nan 8.240 nan 0.000 0.459 350 L N 3.566 124.779 121.223 -0.017 0.000 2.322 350 L HA 0.767 5.238 4.340 0.218 0.000 0.281 350 L C -1.466 175.388 176.870 -0.027 0.000 1.014 350 L CA -0.578 54.255 54.840 -0.012 0.000 0.815 350 L CB 0.906 42.960 42.059 -0.008 0.000 1.247 350 L HN 0.658 nan 8.230 nan 0.000 0.421 351 I N 5.065 125.640 120.570 0.007 0.000 2.465 351 I HA 0.398 4.699 4.170 0.218 0.000 0.291 351 I C 0.113 176.247 176.117 0.029 0.000 1.014 351 I CA -0.776 60.556 61.300 0.053 0.000 1.093 351 I CB 1.544 39.647 38.000 0.172 0.000 1.267 351 I HN 0.638 nan 8.210 nan 0.000 0.431 352 N N 4.259 122.964 118.700 0.007 0.000 2.678 352 N HA -0.293 4.578 4.740 0.218 0.000 0.249 352 N C 0.093 175.535 175.510 -0.113 0.000 1.119 352 N CA 1.376 54.408 53.050 -0.030 0.000 0.718 352 N CB -1.454 37.046 38.487 0.022 0.000 1.060 352 N HN 0.895 nan 8.380 nan 0.000 0.552 353 N N -1.920 116.710 118.700 -0.116 0.000 2.714 353 N HA -0.237 4.635 4.740 0.218 0.000 0.250 353 N C -0.411 174.956 175.510 -0.239 0.000 1.117 353 N CA 1.073 54.036 53.050 -0.144 0.000 0.719 353 N CB -0.253 38.165 38.487 -0.114 0.000 1.081 353 N HN 0.396 nan 8.380 nan 0.000 0.557 354 D N -1.670 118.497 120.400 -0.387 0.000 2.403 354 D HA 0.125 4.896 4.640 0.218 0.000 0.280 354 D C -0.524 175.274 176.300 -0.838 0.000 1.091 354 D CA 0.795 54.360 54.000 -0.725 0.000 0.884 354 D CB 0.460 40.523 40.800 -1.229 0.000 1.427 354 D HN 0.236 nan 8.370 nan 0.000 0.504 355 Y N 0.535 120.705 120.300 -0.217 0.000 2.391 355 Y HA 0.550 5.230 4.550 0.218 0.000 0.341 355 Y C -0.575 175.142 175.900 -0.306 0.000 0.965 355 Y CA -1.183 56.650 58.100 -0.444 0.000 1.067 355 Y CB 1.973 39.942 38.460 -0.819 0.000 1.199 355 Y HN -0.259 nan 8.280 nan 0.000 0.450 356 L N 4.028 125.170 121.223 -0.135 0.000 2.341 356 L HA 0.925 5.396 4.340 0.218 0.000 0.278 356 L C -1.165 175.688 176.870 -0.028 0.000 1.005 356 L CA -0.618 54.212 54.840 -0.017 0.000 0.818 356 L CB 1.432 43.559 42.059 0.114 0.000 1.259 356 L HN 0.529 nan 8.230 nan 0.000 0.418 360 G N -0.251 108.432 108.800 -0.195 0.000 2.549 360 G HA2 0.495 4.586 3.960 0.218 0.000 0.219 360 G HA3 0.495 4.586 3.960 0.218 0.000 0.219 360 G C 0.689 175.598 174.900 0.015 0.000 1.677 360 G CA 0.537 45.531 45.100 -0.177 0.000 0.929 360 G HN 0.769 nan 8.290 nan 0.000 0.549 361 G N -1.503 107.274 108.800 -0.039 0.000 2.677 361 G HA2 0.492 4.583 3.960 0.218 0.000 0.283 361 G HA3 0.492 4.583 3.960 0.218 0.000 0.283 361 G C -1.588 172.995 174.900 -0.529 0.000 1.221 361 G CA -0.785 44.232 45.100 -0.139 0.000 0.851 361 G HN 0.383 nan 8.290 nan 0.000 0.504 362 L N 2.121 122.660 121.223 -1.139 0.000 2.344 362 L HA 0.476 4.947 4.340 0.218 0.000 0.272 362 L C -1.872 174.616 176.870 -0.638 0.000 1.035 362 L CA -1.853 52.425 54.840 -0.936 0.000 0.807 362 L CB 2.250 43.672 42.059 -1.061 0.000 1.237 362 L HN 0.309 nan 8.230 nan 0.000 0.442 363 P HA 0.073 nan 4.420 nan 0.000 0.272 363 P C -0.194 177.018 177.300 -0.146 0.000 1.223 363 P CA -0.228 62.769 63.100 -0.171 0.000 0.784 363 P CB 0.907 32.587 31.700 -0.033 0.000 0.923 364 S N -0.811 114.838 115.700 -0.084 0.000 2.593 364 S HA -0.022 4.579 4.470 0.218 0.000 0.217 364 S C 0.594 175.192 174.600 -0.004 0.000 0.966 364 S CA 0.235 58.417 58.200 -0.030 0.000 0.914 364 S CB -0.634 62.546 63.200 -0.034 0.000 0.776 364 S HN 0.564 nan 8.310 nan 0.000 0.523 365 D N 2.540 122.940 120.400 0.000 0.000 2.382 365 D HA 0.109 4.880 4.640 0.218 0.000 0.259 365 D C -1.786 174.553 176.300 0.065 0.000 1.224 365 D CA -1.860 52.156 54.000 0.028 0.000 0.894 365 D CB 1.163 41.984 40.800 0.036 0.000 1.127 365 D HN 0.044 nan 8.370 nan 0.000 0.487 366 P HA -0.014 nan 4.420 nan 0.000 0.233 366 P C 1.002 178.334 177.300 0.053 0.000 1.167 366 P CA 0.405 63.546 63.100 0.069 0.000 0.770 366 P CB 0.353 32.079 31.700 0.042 0.000 0.837 367 S N 0.074 115.796 115.700 0.037 0.000 2.383 367 S HA 0.030 4.632 4.470 0.218 0.000 0.227 367 S C 1.255 175.864 174.600 0.015 0.000 1.026 367 S CA 0.513 58.721 58.200 0.013 0.000 0.981 367 S CB -0.957 62.247 63.200 0.007 0.000 0.818 367 S HN 0.246 nan 8.310 nan 0.000 0.472 368 A N 2.338 125.201 122.820 0.072 0.000 2.600 368 A HA 0.312 4.763 4.320 0.218 0.000 0.244 368 A C 0.699 178.305 177.584 0.037 0.000 1.016 368 A CA 0.811 52.891 52.037 0.072 0.000 0.778 368 A CB -0.266 18.855 19.000 0.201 0.000 0.920 368 A HN 0.431 nan 8.150 nan 0.000 0.513 369 T N 0.744 115.155 114.554 -0.237 0.000 2.864 369 T HA 0.537 5.018 4.350 0.218 0.000 0.289 369 T C 1.097 175.459 174.700 -0.564 0.000 1.082 369 T CA -0.398 61.500 62.100 -0.338 0.000 1.009 369 T CB 0.464 69.178 68.868 -0.256 0.000 1.234 369 T HN 0.390 nan 8.240 nan 0.000 0.526 370 L N 1.416 122.415 121.223 -0.374 0.000 2.012 370 L HA -0.081 4.390 4.340 0.218 0.000 0.210 370 L C 3.186 179.940 176.870 -0.194 0.000 1.073 370 L CA 2.119 56.812 54.840 -0.245 0.000 0.748 370 L CB -0.921 41.074 42.059 -0.106 0.000 0.891 370 L HN 0.928 nan 8.230 nan 0.000 0.431 371 S N -0.945 114.659 115.700 -0.160 0.000 2.400 371 S HA -0.209 4.392 4.470 0.218 0.000 0.232 371 S C 1.535 176.084 174.600 -0.086 0.000 1.025 371 S CA 1.360 59.504 58.200 -0.093 0.000 0.993 371 S CB -0.522 62.630 63.200 -0.079 0.000 0.808 371 S HN 0.390 nan 8.310 nan 0.000 0.478 372 D N 1.561 121.864 120.400 -0.162 0.000 2.104 372 D HA -0.071 4.700 4.640 0.218 0.000 0.194 372 D C 1.686 178.021 176.300 0.059 0.000 0.994 372 D CA 1.316 55.259 54.000 -0.095 0.000 0.830 372 D CB -0.563 40.144 40.800 -0.155 0.000 0.959 372 D HN 0.584 nan 8.370 nan 0.000 0.452 373 F N 0.951 120.900 119.950 -0.002 0.000 2.146 373 F HA -0.099 4.550 4.527 0.203 0.000 0.298 373 F C 2.523 178.285 175.800 -0.064 0.000 1.096 373 F CA 0.207 58.183 58.000 -0.040 0.000 1.275 373 F CB -0.101 38.884 39.000 -0.025 0.000 1.008 373 F HN -0.187 nan 8.300 nan 0.000 0.480 374 K N 0.686 121.159 120.400 0.121 0.000 2.059 374 K HA -0.197 4.255 4.320 0.218 0.000 0.212 374 K C 1.076 177.689 176.600 0.022 0.000 1.050 374 K CA 1.394 57.710 56.287 0.049 0.000 0.927 374 K CB -0.568 31.945 32.500 0.022 0.000 0.714 374 K HN 0.240 nan 8.250 nan 0.000 0.447 375 N N 0.630 119.342 118.700 0.020 0.000 2.314 375 N HA 0.073 4.945 4.740 0.218 0.000 0.200 375 N C 0.231 175.739 175.510 -0.005 0.000 1.135 375 N CA 0.100 53.158 53.050 0.013 0.000 0.835 375 N CB 0.179 38.675 38.487 0.015 0.000 0.989 375 N HN 0.198 nan 8.380 nan 0.000 0.478 376 I N 0.947 121.489 120.570 -0.047 0.000 2.556 376 I HA -0.054 4.247 4.170 0.218 0.000 0.284 376 I C 0.626 176.630 176.117 -0.188 0.000 1.114 376 I CA -0.176 61.045 61.300 -0.131 0.000 1.418 376 I CB 0.503 38.353 38.000 -0.250 0.000 1.394 376 I HN -0.172 nan 8.210 nan 0.000 0.552 377 D N 6.766 127.100 120.400 -0.111 0.000 2.470 377 D HA 0.027 4.798 4.640 0.218 0.000 0.226 377 D C 1.332 177.528 176.300 -0.173 0.000 1.196 377 D CA -0.202 53.772 54.000 -0.044 0.000 0.979 377 D CB 0.449 41.305 40.800 0.093 0.000 1.059 377 D HN 0.484 nan 8.370 nan 0.000 0.515 378 R N 2.124 122.316 120.500 -0.513 0.000 2.275 378 R HA 0.037 4.508 4.340 0.218 0.000 0.199 378 R C 0.069 176.216 176.300 -0.256 0.000 0.989 378 R CA 0.206 55.894 56.100 -0.687 0.000 1.016 378 R CB -0.197 29.595 30.300 -0.846 0.000 0.918 378 R HN 0.119 nan 8.270 nan 0.000 0.473 379 F N 2.218 122.248 119.950 0.134 0.000 2.515 379 F HA 0.582 5.243 4.527 0.222 0.000 0.353 379 F C 0.515 176.427 175.800 0.186 0.000 1.213 379 F CA -0.128 57.967 58.000 0.159 0.000 1.194 379 F CB 0.699 39.766 39.000 0.111 0.000 1.488 379 F HN 0.241 nan 8.300 nan 0.000 0.619 380 A N 0.911 123.939 122.820 0.346 0.000 2.402 380 A HA 0.493 4.944 4.320 0.218 0.000 0.295 380 A C -1.379 176.338 177.584 0.222 0.000 1.001 380 A CA -1.125 51.075 52.037 0.272 0.000 0.592 380 A CB 0.789 19.961 19.000 0.287 0.000 1.404 380 A HN 0.188 nan 8.150 nan 0.000 0.493 381 Q N 0.156 120.022 119.800 0.111 0.000 2.260 381 Q HA 0.488 4.959 4.340 0.218 0.000 0.242 381 Q C -2.401 173.452 176.000 -0.245 0.000 0.932 381 Q CA -1.669 54.141 55.803 0.012 0.000 0.891 381 Q CB 0.252 29.016 28.738 0.044 0.000 1.222 381 Q HN 0.444 nan 8.270 nan 0.000 0.453 382 P HA 0.059 nan 4.420 nan 0.000 0.264 382 P C -2.166 174.867 177.300 -0.445 0.000 1.193 382 P CA -0.572 62.036 63.100 -0.820 0.000 0.763 382 P CB -0.095 31.376 31.700 -0.383 0.000 0.810 383 P HA 0.147 nan 4.420 nan 0.000 0.274 383 P C 0.874 178.090 177.300 -0.141 0.000 1.256 383 P CA -0.387 62.609 63.100 -0.173 0.000 0.795 383 P CB 1.032 32.690 31.700 -0.070 0.000 1.038 384 R N 0.591 121.035 120.500 -0.093 0.000 2.092 384 R HA -0.103 4.368 4.340 0.218 0.000 0.226 384 R C 0.617 176.874 176.300 -0.071 0.000 1.140 384 R CA 1.972 58.013 56.100 -0.099 0.000 0.910 384 R CB -0.879 29.381 30.300 -0.066 0.000 0.822 384 R HN 0.745 nan 8.270 nan 0.000 0.433 385 D N -1.687 118.703 120.400 -0.017 0.000 2.466 385 D HA 0.459 5.230 4.640 0.218 0.000 0.262 385 D C 0.186 176.513 176.300 0.046 0.000 1.177 385 D CA 0.187 54.202 54.000 0.025 0.000 1.035 385 D CB 0.785 41.611 40.800 0.044 0.000 1.105 385 D HN 0.511 nan 8.370 nan 0.000 0.551 386 G N -2.372 106.468 108.800 0.067 0.000 2.555 386 G HA2 0.347 4.438 3.960 0.218 0.000 0.686 386 G HA3 0.347 4.438 3.960 0.218 0.000 0.686 386 G C 0.577 175.539 174.900 0.104 0.000 1.275 386 G CA 0.287 45.438 45.100 0.086 0.000 0.871 386 G HN 1.046 nan 8.290 nan 0.000 0.603 387 A N 0.085 122.972 122.820 0.111 0.000 2.024 387 A HA 0.298 4.749 4.320 0.218 0.000 0.220 387 A C 1.521 179.159 177.584 0.089 0.000 1.164 387 A CA 2.166 54.251 52.037 0.079 0.000 0.643 387 A CB -0.307 18.790 19.000 0.161 0.000 0.806 387 A HN 1.853 nan 8.150 nan 0.000 0.451 391 L N 1.183 122.347 121.223 -0.099 0.000 2.191 391 L HA 0.014 4.485 4.340 0.218 0.000 0.212 391 L C 2.182 178.986 176.870 -0.110 0.000 1.103 391 L CA 1.270 55.988 54.840 -0.203 0.000 0.769 391 L CB -0.142 41.755 42.059 -0.271 0.000 0.908 391 L HN 0.054 nan 8.230 nan 0.000 0.438 392 L N -3.808 117.388 121.223 -0.045 0.000 2.575 392 L HA 0.029 4.500 4.340 0.218 0.000 0.228 392 L C 1.677 178.284 176.870 -0.439 0.000 1.075 392 L CA 0.161 54.901 54.840 -0.166 0.000 0.867 392 L CB -0.023 41.959 42.059 -0.129 0.000 1.097 392 L HN 0.249 nan 8.230 nan 0.000 0.485 393 W N 0.387 121.592 121.300 -0.158 0.000 2.893 393 W HA 0.385 5.172 4.660 0.212 0.000 0.253 393 W C 1.381 177.971 176.519 0.118 0.000 1.171 393 W CA -0.051 57.250 57.345 -0.075 0.000 1.480 393 W CB 0.246 29.703 29.460 -0.005 0.000 0.963 393 W HN -0.168 nan 8.180 nan 0.000 0.637 394 A N 1.825 124.822 122.820 0.296 0.000 2.561 394 A HA 0.132 4.583 4.320 0.218 0.000 0.234 394 A C -0.219 177.609 177.584 0.406 0.000 1.055 394 A CA 0.567 52.801 52.037 0.329 0.000 0.756 394 A CB -0.149 18.983 19.000 0.221 0.000 0.986 394 A HN 0.100 nan 8.150 nan 0.000 0.505 395 D N 2.863 123.481 120.400 0.364 0.000 2.342 395 D HA 0.525 5.296 4.640 0.218 0.000 0.243 395 D C -2.654 173.608 176.300 -0.063 0.000 1.019 395 D CA -0.974 53.143 54.000 0.194 0.000 0.864 395 D CB 1.770 42.600 40.800 0.050 0.000 1.315 395 D HN 0.354 nan 8.370 nan 0.000 0.468 396 P HA 0.122 nan 4.420 nan 0.000 0.276 396 P C -0.924 176.097 177.300 -0.465 0.000 1.244 396 P CA -0.306 62.173 63.100 -1.034 0.000 0.801 396 P CB 1.253 32.493 31.700 -0.766 0.000 1.006 397 Q N 0.030 119.583 119.800 -0.411 0.000 2.484 397 Q HA 0.379 4.850 4.340 0.218 0.000 0.285 397 Q C 0.128 176.016 176.000 -0.186 0.000 1.097 397 Q CA -0.813 54.861 55.803 -0.215 0.000 0.802 397 Q CB 1.366 30.024 28.738 -0.134 0.000 1.444 397 Q HN 0.201 nan 8.270 nan 0.000 0.429 398 E N 0.074 120.202 120.200 -0.119 0.000 2.318 398 E HA 0.130 4.611 4.350 0.218 0.000 0.193 398 E C 0.266 176.830 176.600 -0.059 0.000 0.998 398 E CA 0.557 56.905 56.400 -0.087 0.000 0.859 398 E CB 0.331 29.993 29.700 -0.064 0.000 0.812 398 E HN 0.651 nan 8.360 nan 0.000 0.492 399 A N 2.123 124.913 122.820 -0.051 0.000 2.407 399 A HA 0.140 4.591 4.320 0.218 0.000 0.248 399 A C 0.530 178.101 177.584 -0.022 0.000 1.082 399 A CA -0.408 51.612 52.037 -0.029 0.000 0.785 399 A CB 0.235 19.223 19.000 -0.020 0.000 1.020 399 A HN 0.020 nan 8.150 nan 0.000 0.489 400 N N 0.232 118.929 118.700 -0.006 0.000 2.399 400 N HA 0.448 5.319 4.740 0.218 0.000 0.250 400 N C 0.654 176.175 175.510 0.019 0.000 1.272 400 N CA 1.363 54.418 53.050 0.008 0.000 0.928 400 N CB 0.731 39.225 38.487 0.013 0.000 1.158 400 N HN 1.360 nan 8.380 nan 0.000 0.463 404 P HA 0.260 nan 4.420 nan 0.000 0.269 404 P C 0.459 177.762 177.300 0.006 0.000 1.209 404 P CA -0.037 63.064 63.100 0.002 0.000 0.776 404 P CB 1.003 32.691 31.700 -0.021 0.000 0.876 405 S N 0.866 116.555 115.700 -0.017 0.000 2.671 405 S HA 0.355 4.957 4.470 0.218 0.000 0.272 405 S C 1.797 176.398 174.600 0.002 0.000 1.174 405 S CA 0.140 58.349 58.200 0.015 0.000 1.004 405 S CB -0.419 62.812 63.200 0.053 0.000 1.077 405 S HN 0.472 nan 8.310 nan 0.000 0.553 406 Q N 0.092 119.894 119.800 0.003 0.000 2.170 406 Q HA -0.031 4.440 4.340 0.218 0.000 0.203 406 Q C 1.314 177.320 176.000 0.011 0.000 0.976 406 Q CA 1.686 57.488 55.803 -0.001 0.000 0.858 406 Q CB -0.968 27.762 28.738 -0.013 0.000 0.907 406 Q HN 0.862 nan 8.270 nan 0.000 0.433 411 H N -0.332 118.814 119.070 0.127 0.000 2.834 411 H HA 0.790 5.483 4.556 0.229 0.000 0.369 411 H C 0.119 175.554 175.328 0.179 0.000 1.174 411 H CA 0.179 56.301 56.048 0.124 0.000 1.165 411 H CB 2.000 31.825 29.762 0.104 0.000 1.820 411 H HN 0.719 nan 8.280 nan 0.000 0.558 412 A N 1.416 124.396 122.820 0.266 0.000 2.312 412 A HA 0.603 5.054 4.320 0.218 0.000 0.326 412 A C -1.116 176.612 177.584 0.241 0.000 1.172 412 A CA -0.597 51.544 52.037 0.174 0.000 0.821 412 A CB -0.169 18.862 19.000 0.052 0.000 1.166 412 A HN 0.592 nan 8.150 nan 0.000 0.493 413 F N 0.786 120.765 119.950 0.048 0.000 2.539 413 F HA 0.734 5.402 4.527 0.236 0.000 0.318 413 F C 0.414 176.224 175.800 0.016 0.000 1.135 413 F CA -0.788 57.229 58.000 0.030 0.000 0.915 413 F CB 0.890 39.900 39.000 0.017 0.000 1.176 413 F HN 0.711 nan 8.300 nan 0.000 0.440 414 G N 2.406 111.227 108.800 0.034 0.000 2.616 414 G HA2 0.450 4.541 3.960 0.218 0.000 0.268 414 G HA3 0.450 4.541 3.960 0.218 0.000 0.268 414 G C -2.223 172.683 174.900 0.010 0.000 1.213 414 G CA -1.675 43.406 45.100 -0.031 0.000 0.926 414 G HN 0.494 nan 8.290 nan 0.000 0.523 415 P HA -0.021 nan 4.420 nan 0.000 0.223 415 P C 1.259 178.591 177.300 0.055 0.000 1.151 415 P CA 1.168 64.275 63.100 0.012 0.000 0.787 415 P CB 0.143 31.833 31.700 -0.018 0.000 0.788 416 D N 0.094 120.527 120.400 0.053 0.000 2.144 416 D HA -0.145 4.626 4.640 0.218 0.000 0.200 416 D C 1.895 178.252 176.300 0.095 0.000 0.978 416 D CA 0.990 55.027 54.000 0.062 0.000 0.833 416 D CB -1.094 39.734 40.800 0.046 0.000 0.961 416 D HN 0.204 nan 8.370 nan 0.000 0.470 417 I N 0.811 121.461 120.570 0.134 0.000 2.233 417 I HA -0.214 4.087 4.170 0.218 0.000 0.243 417 I C 2.364 178.608 176.117 0.210 0.000 1.093 417 I CA 1.371 62.775 61.300 0.172 0.000 1.380 417 I CB -0.461 37.669 38.000 0.215 0.000 1.067 417 I HN 0.006 nan 8.210 nan 0.000 0.413 418 T N -0.057 114.652 114.554 0.259 0.000 2.652 418 T HA -0.270 4.211 4.350 0.218 0.000 0.267 418 T C 1.563 176.384 174.700 0.201 0.000 1.039 418 T CA 2.083 64.337 62.100 0.256 0.000 1.153 418 T CB -0.440 68.582 68.868 0.257 0.000 0.863 418 T HN 0.372 nan 8.240 nan 0.000 0.428 419 D N 0.774 121.253 120.400 0.132 0.000 2.092 419 D HA -0.152 4.619 4.640 0.218 0.000 0.193 419 D C 2.299 178.646 176.300 0.078 0.000 0.994 419 D CA 1.421 55.472 54.000 0.085 0.000 0.828 419 D CB -0.246 40.587 40.800 0.055 0.000 0.963 419 D HN 0.307 nan 8.370 nan 0.000 0.450 420 R N -1.092 119.460 120.500 0.087 0.000 2.113 420 R HA -0.209 4.262 4.340 0.218 0.000 0.244 420 R C 2.389 178.730 176.300 0.069 0.000 1.142 420 R CA 1.690 57.830 56.100 0.066 0.000 0.953 420 R CB -0.827 29.518 30.300 0.076 0.000 0.860 420 R HN 0.330 nan 8.270 nan 0.000 0.438 421 F N 0.810 120.762 119.950 0.004 0.000 2.146 421 F HA -0.108 4.406 4.527 -0.022 0.000 0.298 421 F C 1.814 177.598 175.800 -0.025 0.000 1.096 421 F CA 1.405 59.398 58.000 -0.012 0.000 1.275 421 F CB -0.088 38.915 39.000 0.004 0.000 1.008 421 F HN 0.002 nan 8.300 nan 0.000 0.480 422 L N 0.556 121.822 121.223 0.072 0.000 1.994 422 L HA -0.244 4.227 4.340 0.218 0.000 0.208 422 L C 2.708 179.498 176.870 -0.133 0.000 1.071 422 L CA 1.970 56.794 54.840 -0.028 0.000 0.745 422 L CB -0.815 41.272 42.059 0.048 0.000 0.892 422 L HN 0.167 nan 8.230 nan 0.000 0.431 423 R N -0.339 120.107 120.500 -0.091 0.000 2.075 423 R HA -0.106 4.365 4.340 0.218 0.000 0.232 423 R C 1.930 178.142 176.300 -0.147 0.000 1.126 423 R CA 1.453 57.494 56.100 -0.099 0.000 0.963 423 R CB -0.772 29.494 30.300 -0.056 0.000 0.858 423 R HN 0.316 nan 8.270 nan 0.000 0.435 424 N N 0.962 119.551 118.700 -0.184 0.000 2.205 424 N HA -0.111 4.760 4.740 0.218 0.000 0.186 424 N C 0.751 176.079 175.510 -0.303 0.000 1.015 424 N CA 1.136 54.051 53.050 -0.225 0.000 0.862 424 N CB -0.223 38.124 38.487 -0.234 0.000 0.986 424 N HN 0.380 nan 8.380 nan 0.000 0.429 425 N N 0.492 118.942 118.700 -0.417 0.000 2.214 425 N HA 0.087 4.959 4.740 0.218 0.000 0.214 425 N C -0.553 174.790 175.510 -0.279 0.000 1.132 425 N CA 0.025 52.815 53.050 -0.433 0.000 0.856 425 N CB 0.716 38.758 38.487 -0.742 0.000 1.020 425 N HN 0.139 nan 8.380 nan 0.000 0.509 426 K N 0.629 120.900 120.400 -0.214 0.000 3.071 426 K HA -0.158 4.293 4.320 0.218 0.000 0.265 426 K C -0.540 175.960 176.600 -0.167 0.000 1.060 426 K CA 0.537 56.727 56.287 -0.162 0.000 0.767 426 K CB -1.542 30.873 32.500 -0.141 0.000 1.241 426 K HN 0.262 nan 8.250 nan 0.000 0.486 427 L N -0.567 120.554 121.223 -0.170 0.000 2.332 427 L HA 0.395 4.866 4.340 0.218 0.000 0.269 427 L C 1.781 178.557 176.870 -0.155 0.000 1.016 427 L CA -1.049 53.686 54.840 -0.175 0.000 0.809 427 L CB 1.096 43.081 42.059 -0.123 0.000 1.280 427 L HN 0.055 nan 8.230 nan 0.000 0.447 428 R N 0.217 120.584 120.500 -0.222 0.000 2.074 428 R HA 0.214 4.685 4.340 0.218 0.000 0.218 428 R C -0.145 176.155 176.300 0.001 0.000 1.137 428 R CA 0.683 56.712 56.100 -0.118 0.000 0.998 428 R CB 0.333 30.535 30.300 -0.163 0.000 0.895 428 R HN 0.534 nan 8.270 nan 0.000 0.442 429 K N 0.124 120.533 120.400 0.016 0.000 2.509 429 K HA 0.401 4.852 4.320 0.218 0.000 0.266 429 K C -1.096 175.475 176.600 -0.048 0.000 0.987 429 K CA -0.838 55.486 56.287 0.061 0.000 0.868 429 K CB 2.271 34.889 32.500 0.197 0.000 1.421 429 K HN -0.168 nan 8.250 nan 0.000 0.444 430 I N 2.076 122.658 120.570 0.020 0.000 2.353 430 I HA 0.329 4.630 4.170 0.218 0.000 0.293 430 I C -0.592 175.609 176.117 0.139 0.000 0.992 430 I CA -0.386 60.924 61.300 0.017 0.000 1.268 430 I CB 0.191 38.258 38.000 0.111 0.000 1.387 430 I HN 0.395 nan 8.210 nan 0.000 0.478 431 F N 5.632 125.623 119.950 0.068 0.000 2.469 431 F HA 0.715 5.377 4.527 0.225 0.000 0.332 431 F C 0.537 176.344 175.800 0.012 0.000 1.103 431 F CA -1.148 56.862 58.000 0.016 0.000 0.979 431 F CB 1.293 40.282 39.000 -0.019 0.000 1.137 431 F HN 0.479 nan 8.300 nan 0.000 0.463 432 R N -0.325 120.294 120.500 0.198 0.000 2.781 432 R HA 0.897 5.368 4.340 0.218 0.000 0.268 432 R C -1.120 175.209 176.300 0.047 0.000 1.047 432 R CA -0.802 55.356 56.100 0.096 0.000 0.925 432 R CB 1.567 31.919 30.300 0.087 0.000 1.246 432 R HN 0.434 nan 8.270 nan 0.000 0.456 433 S N -1.763 113.921 115.700 -0.027 0.000 4.286 433 S HA 0.250 4.851 4.470 0.218 0.000 0.205 433 S C -0.230 174.313 174.600 -0.096 0.000 1.133 433 S CA 0.317 58.508 58.200 -0.015 0.000 1.710 433 S CB -0.227 63.004 63.200 0.051 0.000 1.150 433 S HN 0.990 nan 8.310 nan 0.000 0.773 434 H N 0.982 119.808 119.070 -0.408 0.000 4.444 434 H HA -0.152 4.534 4.556 0.217 0.000 0.136 434 H C -0.444 174.818 175.328 -0.110 0.000 0.754 434 H CA 1.840 57.599 56.048 -0.483 0.000 1.246 434 H CB -0.965 28.319 29.762 -0.797 0.000 0.823 434 H HN 0.495 nan 8.280 nan 0.000 0.476 435 E N 0.070 120.200 120.200 -0.116 0.000 2.248 435 E HA 0.384 4.865 4.350 0.218 0.000 0.267 435 E C -0.453 175.855 176.600 -0.487 0.000 0.877 435 E CA -0.772 55.468 56.400 -0.267 0.000 0.759 435 E CB 2.504 32.062 29.700 -0.237 0.000 1.182 435 E HN 0.230 nan 8.360 nan 0.000 0.418 436 L N 3.198 123.874 121.223 -0.913 0.000 2.525 436 L HA 0.086 4.557 4.340 0.218 0.000 0.278 436 L C -0.323 176.127 176.870 -0.699 0.000 1.218 436 L CA 0.515 54.472 54.840 -1.472 0.000 0.878 436 L CB 0.083 41.488 42.059 -1.089 0.000 1.127 436 L HN 0.440 nan 8.230 nan 0.000 0.492 440 G N -0.638 108.150 108.800 -0.019 0.000 3.548 440 G HA2 -0.083 4.008 3.960 0.218 0.000 0.224 440 G HA3 -0.083 4.008 3.960 0.218 0.000 0.224 440 G C 0.796 175.703 174.900 0.012 0.000 1.351 440 G CA 1.225 46.325 45.100 0.000 0.000 0.905 440 G HN 1.996 nan 8.290 nan 0.000 0.561 441 V N 0.878 120.777 119.914 -0.024 0.000 2.656 441 V HA 0.850 5.101 4.120 0.218 0.000 0.307 441 V C -0.708 175.375 176.094 -0.019 0.000 1.051 441 V CA 0.263 62.540 62.300 -0.039 0.000 0.893 441 V CB 1.864 33.625 31.823 -0.103 0.000 0.999 441 V HN 1.011 nan 8.190 nan 0.000 0.426 442 Q N 4.426 124.224 119.800 -0.004 0.000 2.353 442 Q HA 0.536 5.007 4.340 0.218 0.000 0.268 442 Q C -1.651 174.403 176.000 0.091 0.000 1.045 442 Q CA -0.556 55.267 55.803 0.032 0.000 0.811 442 Q CB 1.944 30.680 28.738 -0.004 0.000 1.305 442 Q HN 0.856 nan 8.270 nan 0.000 0.447 443 F N 2.959 122.886 119.950 -0.038 0.000 2.411 443 F HA 0.487 5.150 4.527 0.226 0.000 0.355 443 F C -0.517 175.277 175.800 -0.011 0.000 1.117 443 F CA 0.074 58.064 58.000 -0.017 0.000 1.139 443 F CB 0.768 39.758 39.000 -0.017 0.000 1.120 443 F HN 0.642 nan 8.300 nan 0.000 0.493 444 E N 3.092 123.075 120.200 -0.361 0.000 2.433 444 E HA 0.246 4.727 4.350 0.218 0.000 0.273 444 E C -1.108 175.299 176.600 -0.321 0.000 0.950 444 E CA -1.064 55.191 56.400 -0.242 0.000 0.796 444 E CB 1.671 31.285 29.700 -0.142 0.000 1.330 444 E HN 0.568 nan 8.360 nan 0.000 0.455 445 Q N 1.510 121.196 119.800 -0.189 0.000 2.435 445 Q HA -0.239 4.232 4.340 0.218 0.000 0.312 445 Q C -0.860 175.042 176.000 -0.163 0.000 1.333 445 Q CA 0.490 56.204 55.803 -0.148 0.000 0.883 445 Q CB -1.087 27.577 28.738 -0.124 0.000 1.170 445 Q HN 0.445 nan 8.270 nan 0.000 0.443 446 K N -2.599 117.712 120.400 -0.148 0.000 3.096 446 K HA -0.283 4.169 4.320 0.218 0.000 0.266 446 K C 0.841 177.343 176.600 -0.164 0.000 1.043 446 K CA 1.296 57.545 56.287 -0.062 0.000 0.758 446 K CB -2.237 30.263 32.500 0.001 0.000 1.260 446 K HN 1.096 nan 8.250 nan 0.000 0.481 447 G N -0.234 108.126 108.800 -0.732 0.000 2.225 447 G HA2 -0.375 3.716 3.960 0.218 0.000 0.254 447 G HA3 -0.375 3.716 3.960 0.218 0.000 0.254 447 G C 0.899 175.575 174.900 -0.375 0.000 0.988 447 G CA 0.540 45.086 45.100 -0.924 0.000 0.625 447 G HN 0.284 nan 8.290 nan 0.000 0.527 448 K N -0.414 119.858 120.400 -0.213 0.000 2.365 448 K HA 0.334 4.785 4.320 0.218 0.000 0.199 448 K C 1.234 177.823 176.600 -0.017 0.000 1.045 448 K CA 0.888 57.142 56.287 -0.054 0.000 0.962 448 K CB 0.188 32.684 32.500 -0.007 0.000 0.759 448 K HN 0.637 nan 8.250 nan 0.000 0.469 452 V N 4.909 124.814 119.914 -0.015 0.000 2.417 452 V HA 0.897 5.148 4.120 0.218 0.000 0.291 452 V C -1.546 174.604 176.094 0.093 0.000 1.024 452 V CA -0.705 61.585 62.300 -0.017 0.000 0.861 452 V CB 1.186 32.929 31.823 -0.133 0.000 0.985 452 V HN 0.804 nan 8.190 nan 0.000 0.436 453 F N 4.982 124.895 119.950 -0.062 0.000 2.539 453 F HA 0.635 5.292 4.527 0.217 0.000 0.318 453 F C 0.341 176.136 175.800 -0.008 0.000 1.135 453 F CA -0.159 57.816 58.000 -0.042 0.000 0.915 453 F CB 2.505 41.448 39.000 -0.094 0.000 1.176 453 F HN 0.440 nan 8.300 nan 0.000 0.440 454 S N 4.631 120.109 115.700 -0.370 0.000 2.668 454 S HA 0.541 5.142 4.470 0.218 0.000 0.244 454 S C -0.198 174.362 174.600 -0.065 0.000 1.140 454 S CA -0.123 58.068 58.200 -0.014 0.000 1.134 454 S CB 0.663 64.034 63.200 0.284 0.000 0.954 454 S HN 0.733 nan 8.310 nan 0.000 0.490 455 A N 3.422 125.975 122.820 -0.446 0.000 2.664 455 A HA 0.633 5.084 4.320 0.218 0.000 0.338 455 A C -2.880 174.762 177.584 0.097 0.000 1.280 455 A CA -1.755 50.202 52.037 -0.133 0.000 0.809 455 A CB 0.526 19.412 19.000 -0.190 0.000 1.114 455 A HN 0.195 nan 8.150 nan 0.000 0.479 456 P HA 0.078 nan 4.420 nan 0.000 0.275 456 P C 0.080 177.480 177.300 0.168 0.000 1.228 456 P CA 0.032 63.150 63.100 0.030 0.000 0.786 456 P CB 0.500 32.116 31.700 -0.140 0.000 0.927 457 N N 0.710 119.504 118.700 0.158 0.000 2.699 457 N HA -0.272 4.599 4.740 0.218 0.000 0.256 457 N C -0.791 174.879 175.510 0.267 0.000 0.993 457 N CA 0.416 53.574 53.050 0.180 0.000 0.759 457 N CB -2.009 36.556 38.487 0.130 0.000 0.906 457 N HN 0.380 nan 8.380 nan 0.000 0.541 458 Y N 0.725 121.131 120.300 0.178 0.000 2.904 458 Y HA -0.064 4.617 4.550 0.220 0.000 0.336 458 Y C 1.550 177.535 175.900 0.141 0.000 1.263 458 Y CA 0.618 58.842 58.100 0.207 0.000 1.547 458 Y CB 0.023 38.647 38.460 0.275 0.000 1.272 458 Y HN 0.491 nan 8.280 nan 0.000 0.596 459 C N 5.362 124.540 119.300 -0.204 0.000 4.185 459 C HA -0.263 4.329 4.460 0.218 0.000 0.297 459 C C 0.607 175.585 174.990 -0.019 0.000 1.463 459 C CA 0.785 59.675 59.018 -0.214 0.000 2.032 459 C CB -2.640 24.865 27.740 -0.392 0.000 1.282 459 C HN 1.018 nan 8.230 nan 0.000 0.770 460 D N -1.328 119.126 120.400 0.090 0.000 2.882 460 D HA -0.196 4.575 4.640 0.218 0.000 0.229 460 D C 0.906 177.247 176.300 0.069 0.000 1.167 460 D CA 1.724 55.796 54.000 0.121 0.000 0.759 460 D CB -1.233 39.650 40.800 0.138 0.000 1.088 460 D HN 0.846 nan 8.370 nan 0.000 0.425 461 S N -1.647 114.093 115.700 0.067 0.000 3.265 461 S HA -0.013 4.588 4.470 0.218 0.000 0.259 461 S C 1.386 176.025 174.600 0.064 0.000 1.089 461 S CA -0.061 58.167 58.200 0.046 0.000 0.811 461 S CB 0.358 63.567 63.200 0.014 0.000 0.858 461 S HN -0.001 nan 8.310 nan 0.000 0.452 462 Q N 1.122 120.987 119.800 0.108 0.000 2.369 462 Q HA 0.216 4.687 4.340 0.218 0.000 0.206 462 Q C 1.599 177.644 176.000 0.075 0.000 0.963 462 Q CA 0.965 56.831 55.803 0.104 0.000 0.894 462 Q CB -0.882 27.956 28.738 0.167 0.000 0.965 462 Q HN 0.818 nan 8.270 nan 0.000 0.475 463 G N 3.147 111.995 108.800 0.080 0.000 2.244 463 G HA2 -0.319 3.772 3.960 0.218 0.000 0.274 463 G HA3 -0.319 3.772 3.960 0.218 0.000 0.274 463 G C 0.213 175.139 174.900 0.044 0.000 1.002 463 G CA 0.624 45.757 45.100 0.055 0.000 0.740 463 G HN 0.541 nan 8.290 nan 0.000 0.516 464 N N -0.070 118.667 118.700 0.061 0.000 2.444 464 N HA 0.394 5.265 4.740 0.218 0.000 0.255 464 N C 0.516 176.031 175.510 0.009 0.000 1.255 464 N CA -0.424 52.645 53.050 0.032 0.000 0.933 464 N CB 1.022 39.532 38.487 0.037 0.000 1.143 464 N HN 0.278 nan 8.380 nan 0.000 0.453 465 L N -0.263 120.939 121.223 -0.034 0.000 2.439 465 L HA 0.398 4.870 4.340 0.218 0.000 0.261 465 L C 1.388 178.140 176.870 -0.197 0.000 1.153 465 L CA -0.811 53.955 54.840 -0.123 0.000 0.808 465 L CB 0.632 42.639 42.059 -0.086 0.000 1.126 465 L HN 0.692 nan 8.230 nan 0.000 0.460 466 G N -0.162 108.279 108.800 -0.598 0.000 2.462 466 G HA2 0.629 4.720 3.960 0.218 0.000 0.319 466 G HA3 0.629 4.720 3.960 0.218 0.000 0.319 466 G C -0.526 174.112 174.900 -0.435 0.000 1.171 466 G CA -0.274 44.372 45.100 -0.757 0.000 0.920 466 G HN 0.780 nan 8.290 nan 0.000 0.499 467 G N -2.120 106.669 108.800 -0.019 0.000 2.658 467 G HA2 0.719 4.810 3.960 0.218 0.000 0.292 467 G HA3 0.719 4.810 3.960 0.218 0.000 0.292 467 G C -1.664 173.279 174.900 0.071 0.000 1.320 467 G CA -0.571 44.572 45.100 0.073 0.000 0.933 467 G HN 1.356 nan 8.290 nan 0.000 0.476 468 V N -0.254 119.542 119.914 -0.197 0.000 3.120 468 V HA 0.657 4.908 4.120 0.218 0.000 0.303 468 V C -1.498 174.242 176.094 -0.590 0.000 1.238 468 V CA -0.871 61.169 62.300 -0.432 0.000 1.008 468 V CB 2.103 33.499 31.823 -0.712 0.000 1.064 468 V HN 0.669 nan 8.190 nan 0.000 0.434 469 I N 6.098 126.316 120.570 -0.588 0.000 2.420 469 I HA 0.460 4.761 4.170 0.218 0.000 0.282 469 I C -0.896 174.920 176.117 -0.501 0.000 1.019 469 I CA -0.669 60.265 61.300 -0.610 0.000 1.130 469 I CB 1.284 38.837 38.000 -0.745 0.000 1.262 469 I HN 0.608 nan 8.210 nan 0.000 0.454 470 H N 5.278 124.156 119.070 -0.320 0.000 2.819 470 H HA 0.172 4.859 4.556 0.219 0.000 0.303 470 H C -0.005 175.202 175.328 -0.201 0.000 1.058 470 H CA -0.355 55.536 56.048 -0.261 0.000 1.471 470 H CB 1.720 31.341 29.762 -0.235 0.000 1.480 470 H HN 0.354 nan 8.280 nan 0.000 0.517 471 V N 4.326 124.214 119.914 -0.043 0.000 2.406 471 V HA 0.363 4.614 4.120 0.218 0.000 0.272 471 V C -0.494 175.616 176.094 0.026 0.000 1.043 471 V CA -0.404 61.891 62.300 -0.008 0.000 0.915 471 V CB 0.540 32.380 31.823 0.029 0.000 0.988 471 V HN 0.459 nan 8.190 nan 0.000 0.466 472 V N 7.670 127.614 119.914 0.050 0.000 2.498 472 V HA 0.382 4.633 4.120 0.218 0.000 0.283 472 V C -2.532 173.629 176.094 0.111 0.000 1.015 472 V CA -1.477 60.867 62.300 0.073 0.000 0.867 472 V CB 1.664 33.524 31.823 0.062 0.000 1.025 472 V HN 0.811 nan 8.190 nan 0.000 0.441 473 P HA 0.215 nan 4.420 nan 0.000 0.262 473 P C 1.123 178.404 177.300 -0.032 0.000 1.199 473 P CA 1.406 64.543 63.100 0.061 0.000 0.763 473 P CB 0.691 32.424 31.700 0.056 0.000 0.790 474 G N 2.923 111.678 108.800 -0.074 0.000 2.189 474 G HA2 -0.264 3.827 3.960 0.218 0.000 0.267 474 G HA3 -0.264 3.827 3.960 0.218 0.000 0.267 474 G C 0.519 175.198 174.900 -0.368 0.000 0.975 474 G CA -0.115 44.858 45.100 -0.212 0.000 0.644 474 G HN 0.711 nan 8.290 nan 0.000 0.537 475 H N 0.366 119.444 119.070 0.013 0.000 2.467 475 H HA 0.436 5.123 4.556 0.218 0.000 0.275 475 H C 1.496 176.827 175.328 0.005 0.000 1.131 475 H CA 0.099 56.150 56.048 0.004 0.000 0.989 475 H CB 0.191 29.950 29.762 -0.006 0.000 1.696 475 H HN 0.459 nan 8.280 nan 0.000 0.574 476 G N 0.881 109.722 108.800 0.068 0.000 2.594 476 G HA2 0.370 4.461 3.960 0.218 0.000 0.243 476 G HA3 0.370 4.461 3.960 0.218 0.000 0.243 476 G C -0.004 174.918 174.900 0.036 0.000 1.229 476 G CA -0.399 44.728 45.100 0.046 0.000 0.843 476 G HN 0.293 nan 8.290 nan 0.000 0.578 477 I N 1.142 121.721 120.570 0.016 0.000 2.411 477 I HA 0.161 4.462 4.170 0.218 0.000 0.284 477 I C -0.703 175.403 176.117 -0.018 0.000 1.012 477 I CA -0.735 60.568 61.300 0.005 0.000 1.119 477 I CB 1.656 39.660 38.000 0.007 0.000 1.261 477 I HN 0.094 nan 8.210 nan 0.000 0.448 478 L N 5.985 127.196 121.223 -0.020 0.000 2.397 478 L HA 0.336 4.807 4.340 0.218 0.000 0.271 478 L C 0.009 176.844 176.870 -0.058 0.000 1.148 478 L CA 0.495 55.311 54.840 -0.040 0.000 0.825 478 L CB 0.827 42.869 42.059 -0.029 0.000 1.117 478 L HN 0.598 nan 8.230 nan 0.000 0.456 479 Q N 1.930 121.672 119.800 -0.097 0.000 2.331 479 Q HA 0.701 5.172 4.340 0.218 0.000 0.272 479 Q C -1.017 174.886 176.000 -0.161 0.000 1.062 479 Q CA -0.870 54.867 55.803 -0.110 0.000 0.806 479 Q CB 1.873 30.547 28.738 -0.107 0.000 1.312 479 Q HN 0.775 nan 8.270 nan 0.000 0.431 480 A N 1.903 124.646 122.820 -0.128 0.000 2.524 480 A HA 0.451 4.902 4.320 0.218 0.000 0.250 480 A C 1.178 178.646 177.584 -0.193 0.000 1.078 480 A CA 1.061 53.011 52.037 -0.144 0.000 0.761 480 A CB -0.715 18.233 19.000 -0.087 0.000 1.012 480 A HN 1.439 nan 8.150 nan 0.000 0.500 481 G N 2.338 110.960 108.800 -0.296 0.000 2.205 481 G HA2 -0.289 3.802 3.960 0.218 0.000 0.261 481 G HA3 -0.289 3.802 3.960 0.218 0.000 0.261 481 G C 0.996 175.613 174.900 -0.473 0.000 0.980 481 G CA 0.880 45.785 45.100 -0.326 0.000 0.632 481 G HN 0.826 nan 8.290 nan 0.000 0.533 482 R N -0.891 119.294 120.500 -0.526 0.000 2.350 482 R HA 0.207 4.678 4.340 0.218 0.000 0.199 482 R C 0.335 176.379 176.300 -0.427 0.000 0.876 482 R CA 0.608 56.477 56.100 -0.386 0.000 1.062 482 R CB 0.452 30.647 30.300 -0.176 0.000 1.263 482 R HN 0.345 nan 8.270 nan 0.000 0.641 483 N N 1.159 119.606 118.700 -0.421 0.000 2.503 483 N HA 0.004 4.876 4.740 0.218 0.000 0.287 483 N C -1.328 174.087 175.510 -0.158 0.000 1.096 483 N CA -0.364 52.572 53.050 -0.190 0.000 0.936 483 N CB 1.625 40.065 38.487 -0.079 0.000 1.570 483 N HN -0.022 nan 8.380 nan 0.000 0.504 484 D N 0.577 120.973 120.400 -0.007 0.000 2.440 484 D HA 0.138 4.909 4.640 0.218 0.000 0.216 484 D C -0.712 175.643 176.300 0.092 0.000 1.150 484 D CA 0.011 54.035 54.000 0.040 0.000 0.832 484 D CB 0.147 41.020 40.800 0.121 0.000 0.992 484 D HN 0.403 nan 8.370 nan 0.000 0.502 485 D N 1.056 121.520 120.400 0.106 0.000 2.408 485 D HA 0.083 4.854 4.640 0.218 0.000 0.243 485 D C 0.807 177.156 176.300 0.081 0.000 1.075 485 D CA -0.283 53.793 54.000 0.127 0.000 0.832 485 D CB 1.665 42.588 40.800 0.204 0.000 1.162 485 D HN -0.126 nan 8.370 nan 0.000 0.515 486 Q N 2.281 122.122 119.800 0.068 0.000 2.515 486 Q HA -0.001 4.470 4.340 0.218 0.000 0.214 486 Q C 0.153 176.183 176.000 0.049 0.000 0.971 486 Q CA 0.512 56.340 55.803 0.041 0.000 0.952 486 Q CB 0.264 29.013 28.738 0.018 0.000 0.999 486 Q HN 0.404 nan 8.270 nan 0.000 0.524 487 N N -0.047 118.709 118.700 0.094 0.000 2.205 487 N HA 0.087 4.958 4.740 0.218 0.000 0.201 487 N C -0.440 175.107 175.510 0.061 0.000 1.128 487 N CA 0.114 53.227 53.050 0.106 0.000 0.867 487 N CB 0.803 39.414 38.487 0.207 0.000 0.996 487 N HN 0.083 nan 8.380 nan 0.000 0.503 488 L N 1.309 122.546 121.223 0.025 0.000 2.341 488 L HA 0.540 5.011 4.340 0.218 0.000 0.278 488 L C -0.210 176.630 176.870 -0.050 0.000 1.005 488 L CA -0.685 54.124 54.840 -0.051 0.000 0.818 488 L CB 1.911 43.922 42.059 -0.080 0.000 1.259 488 L HN -0.099 nan 8.230 nan 0.000 0.418 489 I N 4.553 125.076 120.570 -0.078 0.000 2.362 489 I HA 0.383 4.684 4.170 0.218 0.000 0.289 489 I C -0.599 175.361 176.117 -0.261 0.000 0.994 489 I CA -0.588 60.657 61.300 -0.093 0.000 1.158 489 I CB 1.634 39.655 38.000 0.035 0.000 1.315 489 I HN 0.258 nan 8.210 nan 0.000 0.451 490 I N 6.351 126.791 120.570 -0.216 0.000 2.304 490 I HA 0.370 4.671 4.170 0.218 0.000 0.291 490 I C 0.340 176.325 176.117 -0.219 0.000 1.018 490 I CA -0.355 60.787 61.300 -0.264 0.000 1.260 490 I CB 0.432 38.330 38.000 -0.171 0.000 1.390 490 I HN 0.629 nan 8.210 nan 0.000 0.475 491 E N 4.362 124.371 120.200 -0.319 0.000 2.299 491 E HA 0.738 5.219 4.350 0.218 0.000 0.260 491 E C -0.431 176.161 176.600 -0.012 0.000 0.944 491 E CA -0.766 55.556 56.400 -0.130 0.000 0.815 491 E CB 2.516 32.160 29.700 -0.093 0.000 1.252 491 E HN 0.621 nan 8.360 nan 0.000 0.418 492 T N -1.415 113.264 114.554 0.209 0.000 2.883 492 T HA 0.736 5.217 4.350 0.218 0.000 0.296 492 T C -0.792 174.210 174.700 0.503 0.000 1.117 492 T CA -0.958 61.302 62.100 0.266 0.000 1.006 492 T CB 0.834 69.754 68.868 0.087 0.000 1.191 492 T HN 0.490 nan 8.240 nan 0.000 0.508 493 F N -1.353 118.739 119.950 0.236 0.000 2.601 493 F HA 0.803 5.461 4.527 0.217 0.000 0.309 493 F C -0.652 175.210 175.800 0.104 0.000 1.089 493 F CA -1.171 56.925 58.000 0.160 0.000 0.940 493 F CB 1.355 40.433 39.000 0.130 0.000 1.273 493 F HN 0.624 nan 8.300 nan 0.000 0.450 494 E N 1.697 121.983 120.200 0.143 0.000 2.283 494 E HA 0.608 5.089 4.350 0.218 0.000 0.267 494 E C -0.354 176.312 176.600 0.110 0.000 1.045 494 E CA -1.126 55.307 56.400 0.055 0.000 0.884 494 E CB 1.650 31.388 29.700 0.063 0.000 1.106 494 E HN 0.876 nan 8.360 nan 0.000 0.408 495 A N 1.340 124.203 122.820 0.072 0.000 2.366 495 A HA 0.358 4.809 4.320 0.218 0.000 0.249 495 A C -0.209 177.443 177.584 0.113 0.000 1.084 495 A CA -0.336 51.773 52.037 0.119 0.000 0.794 495 A CB 0.671 19.735 19.000 0.106 0.000 1.034 495 A HN 0.327 nan 8.150 nan 0.000 0.491 496 V N 0.548 120.539 119.914 0.128 0.000 3.074 496 V HA 0.281 4.532 4.120 0.218 0.000 0.314 496 V C 0.046 176.172 176.094 0.053 0.000 1.117 496 V CA -0.792 61.563 62.300 0.092 0.000 1.014 496 V CB 2.002 33.892 31.823 0.111 0.000 1.057 496 V HN 1.033 nan 8.190 nan 0.000 0.438 497 E N 2.019 122.218 120.200 -0.002 0.000 2.398 497 E HA 0.306 4.787 4.350 0.218 0.000 0.263 497 E C -1.173 175.330 176.600 -0.162 0.000 1.046 497 E CA 0.120 56.457 56.400 -0.105 0.000 0.908 497 E CB 0.614 30.261 29.700 -0.090 0.000 0.963 497 E HN 0.811 nan 8.360 nan 0.000 0.431 498 H N -0.698 118.212 119.070 -0.267 0.000 2.980 498 H HA 0.474 5.161 4.556 0.219 0.000 0.367 498 H C -2.856 172.262 175.328 -0.350 0.000 1.206 498 H CA -2.510 53.146 56.048 -0.652 0.000 1.126 498 H CB 0.002 29.317 29.762 -0.745 0.000 1.838 498 H HN 0.166 nan 8.280 nan 0.000 0.552 499 P HA 0.009 nan 4.420 nan 0.000 0.269 499 P C -0.445 177.016 177.300 0.268 0.000 1.211 499 P CA -0.037 63.139 63.100 0.127 0.000 0.781 499 P CB 0.485 32.346 31.700 0.268 0.000 0.877 500 D N 1.748 122.229 120.400 0.135 0.000 2.669 500 D HA 0.081 4.852 4.640 0.218 0.000 0.229 500 D C 0.089 176.446 176.300 0.095 0.000 1.092 500 D CA 0.943 54.998 54.000 0.092 0.000 1.175 500 D CB -0.889 39.933 40.800 0.037 0.000 1.133 500 D HN 0.227 nan 8.370 nan 0.000 0.471 501 I N 0.921 121.594 120.570 0.171 0.000 2.533 501 I HA 0.136 4.437 4.170 0.218 0.000 0.290 501 I C 0.470 176.590 176.117 0.006 0.000 1.056 501 I CA -1.092 60.207 61.300 -0.002 0.000 1.057 501 I CB 2.347 40.248 38.000 -0.164 0.000 1.240 501 I HN -0.093 nan 8.210 nan 0.000 0.423 502 K N 7.589 127.923 120.400 -0.111 0.000 2.187 502 K HA 0.351 4.802 4.320 0.218 0.000 0.247 502 K C -2.438 174.085 176.600 -0.129 0.000 1.019 502 K CA -0.653 55.581 56.287 -0.088 0.000 0.893 502 K CB 0.450 32.872 32.500 -0.130 0.000 1.025 502 K HN 0.144 nan 8.250 nan 0.000 0.500 506 Y N -0.396 119.749 120.300 -0.258 0.000 2.425 506 Y HA 0.609 5.290 4.550 0.218 0.000 0.261 506 Y C 1.755 177.552 175.900 -0.170 0.000 1.084 506 Y CA 0.257 58.200 58.100 -0.261 0.000 1.248 506 Y CB 0.007 38.287 38.460 -0.300 0.000 1.270 506 Y HN 0.345 nan 8.280 nan 0.000 0.524 507 S N 0.000 115.683 115.700 -0.028 0.000 2.498 507 S HA 0.000 4.601 4.470 0.218 0.000 0.327 507 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 507 S CB 0.000 63.164 63.200 -0.059 0.000 0.593 507 S HN 0.000 nan 8.310 nan 0.000 0.517