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 3f7d_1_A DATA FIRST_RESID 222 DATA SEQUENCE PNVPELILQL LQLEPEEDQV RARIVGCLQE PAKSXXDQPA PFSLLXRMAD DATA SEQUENCE QTFISIVDWA RRCMVFKELE VADQMTLLQN SWSELLVLDH IYRQVQYGKE DATA SEQUENCE DSILLVTGQE VELSTVAVQA GSLLHSLVLR AQELVLQLHA LQLDRQEFVC DATA SEQUENCE LKFLILFSLD VKFLNNHSLV KDAQEKANAA LLDYTLSHYP HSGDKFQQLL DATA SEQUENCE LSLVEVRALS MQAKEYLYHK HLGNEMPRNN LLIEMLQAKQ 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 222 P HA 0.000 nan 4.420 nan 0.000 0.216 222 P C 0.000 177.219 177.300 -0.135 0.000 1.155 222 P CA 0.000 62.879 63.100 -0.369 0.000 0.800 222 P CB 0.000 31.054 31.700 -1.077 0.000 0.726 223 N N -0.241 118.449 118.700 -0.017 0.000 2.456 223 N HA 0.598 5.337 4.740 -0.000 0.000 0.296 223 N C -1.222 174.439 175.510 0.252 0.000 1.102 223 N CA -0.570 52.538 53.050 0.097 0.000 0.924 223 N CB 1.299 39.813 38.487 0.046 0.000 1.186 223 N HN 0.173 nan 8.380 nan 0.000 0.492 224 V N 4.031 124.078 119.914 0.221 0.000 2.357 224 V HA 0.425 4.545 4.120 -0.000 0.000 0.284 224 V C -2.056 174.113 176.094 0.125 0.000 1.018 224 V CA -1.732 60.710 62.300 0.236 0.000 0.841 224 V CB 1.149 33.092 31.823 0.200 0.000 0.991 224 V HN 0.787 nan 8.190 nan 0.000 0.437 225 P HA -0.055 nan 4.420 nan 0.000 0.261 225 P C 0.873 178.176 177.300 0.005 0.000 1.165 225 P CA 0.428 63.558 63.100 0.050 0.000 0.759 225 P CB 0.649 32.378 31.700 0.049 0.000 0.772 226 E N 3.930 124.127 120.200 -0.006 0.000 2.130 226 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 226 E C 1.462 178.025 176.600 -0.062 0.000 0.998 226 E CA 1.400 57.784 56.400 -0.026 0.000 0.806 226 E CB -0.731 28.954 29.700 -0.025 0.000 0.738 226 E HN 0.357 nan 8.360 nan 0.000 0.459 227 L N 0.285 121.457 121.223 -0.086 0.000 2.083 227 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 227 L C 2.116 178.882 176.870 -0.174 0.000 1.083 227 L CA 1.653 56.397 54.840 -0.160 0.000 0.752 227 L CB -0.396 41.553 42.059 -0.183 0.000 0.899 227 L HN 0.305 nan 8.230 nan 0.000 0.433 228 I N -1.002 119.493 120.570 -0.125 0.000 2.179 228 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 228 I C 2.368 178.427 176.117 -0.097 0.000 1.088 228 I CA 1.373 62.594 61.300 -0.133 0.000 1.357 228 I CB -0.382 37.520 38.000 -0.164 0.000 1.051 228 I HN 0.271 nan 8.210 nan 0.000 0.409 229 L N 0.084 121.270 121.223 -0.063 0.000 2.083 229 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 229 L C 2.663 179.510 176.870 -0.038 0.000 1.083 229 L CA 1.370 56.190 54.840 -0.035 0.000 0.752 229 L CB -0.734 41.317 42.059 -0.013 0.000 0.899 229 L HN 0.329 nan 8.230 nan 0.000 0.433 230 Q N 0.093 119.856 119.800 -0.063 0.000 2.084 230 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 230 Q C 2.412 178.377 176.000 -0.058 0.000 0.978 230 Q CA 1.366 57.129 55.803 -0.068 0.000 0.844 230 Q CB -0.225 28.449 28.738 -0.107 0.000 0.898 230 Q HN 0.515 nan 8.270 nan 0.000 0.426 231 L N 0.384 121.556 121.223 -0.084 0.000 2.083 231 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 231 L C 2.277 179.172 176.870 0.042 0.000 1.083 231 L CA 0.869 55.696 54.840 -0.023 0.000 0.752 231 L CB -0.345 41.677 42.059 -0.062 0.000 0.899 231 L HN 0.244 nan 8.230 nan 0.000 0.433 232 L N -0.902 120.326 121.223 0.007 0.000 2.141 232 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 232 L C 2.551 179.450 176.870 0.047 0.000 1.094 232 L CA 1.124 55.981 54.840 0.029 0.000 0.763 232 L CB -0.488 41.578 42.059 0.010 0.000 0.908 232 L HN 0.350 nan 8.230 nan 0.000 0.437 233 Q N -0.170 119.651 119.800 0.034 0.000 2.291 233 Q HA -0.101 4.239 4.340 -0.000 0.000 0.205 233 Q C 2.093 178.129 176.000 0.061 0.000 0.970 233 Q CA 0.961 56.787 55.803 0.038 0.000 0.876 233 Q CB 0.036 28.785 28.738 0.019 0.000 0.935 233 Q HN 0.552 nan 8.270 nan 0.000 0.455 234 L N 0.362 121.638 121.223 0.088 0.000 2.558 234 L HA 0.059 4.399 4.340 -0.000 0.000 0.225 234 L C 0.494 177.511 176.870 0.244 0.000 1.128 234 L CA -0.093 54.832 54.840 0.142 0.000 0.868 234 L CB 0.208 42.343 42.059 0.127 0.000 1.006 234 L HN 0.064 nan 8.230 nan 0.000 0.454 235 E N 2.562 122.874 120.200 0.187 0.000 2.351 235 E HA 0.125 4.475 4.350 -0.000 0.000 0.266 235 E C -1.899 174.776 176.600 0.124 0.000 1.031 235 E CA -1.513 54.980 56.400 0.155 0.000 0.911 235 E CB 0.461 30.224 29.700 0.105 0.000 0.986 235 E HN 0.076 nan 8.360 nan 0.000 0.446 236 P HA -0.001 nan 4.420 nan 0.000 0.270 236 P C -0.157 177.183 177.300 0.066 0.000 1.223 236 P CA -0.050 63.103 63.100 0.090 0.000 0.785 236 P CB 0.670 32.420 31.700 0.084 0.000 0.923 237 E N 0.893 121.125 120.200 0.053 0.000 2.290 237 E HA -0.039 4.311 4.350 -0.000 0.000 0.277 237 E C 1.040 177.661 176.600 0.034 0.000 1.035 237 E CA -0.164 56.261 56.400 0.042 0.000 0.873 237 E CB 0.383 30.104 29.700 0.035 0.000 1.029 237 E HN 0.421 nan 8.360 nan 0.000 0.419 238 E N 3.406 123.624 120.200 0.030 0.000 2.085 238 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 238 E C 0.989 177.597 176.600 0.013 0.000 0.994 238 E CA 1.882 58.294 56.400 0.020 0.000 0.801 238 E CB 0.144 29.852 29.700 0.012 0.000 0.743 238 E HN 0.694 nan 8.360 nan 0.000 0.453 239 D N -0.515 119.892 120.400 0.012 0.000 2.183 239 D HA -0.114 4.526 4.640 -0.000 0.000 0.203 239 D C 1.908 178.215 176.300 0.011 0.000 0.969 239 D CA 0.903 54.908 54.000 0.008 0.000 0.842 239 D CB 0.166 40.971 40.800 0.008 0.000 0.957 239 D HN 0.236 nan 8.370 nan 0.000 0.484 240 Q N -0.476 119.334 119.800 0.016 0.000 2.079 240 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 240 Q C 2.312 178.322 176.000 0.017 0.000 0.974 240 Q CA 0.991 56.805 55.803 0.018 0.000 0.840 240 Q CB 0.105 28.857 28.738 0.023 0.000 0.898 240 Q HN 0.209 nan 8.270 nan 0.000 0.430 241 V N 1.181 121.107 119.914 0.020 0.000 2.255 241 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 241 V C 2.393 178.494 176.094 0.012 0.000 1.051 241 V CA 2.104 64.416 62.300 0.019 0.000 1.018 241 V CB -0.679 31.158 31.823 0.023 0.000 0.641 241 V HN 0.359 nan 8.190 nan 0.000 0.445 242 R N 0.337 120.841 120.500 0.007 0.000 2.083 242 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 242 R C 2.305 178.606 176.300 0.001 0.000 1.137 242 R CA 1.929 58.029 56.100 -0.000 0.000 0.951 242 R CB -0.525 29.771 30.300 -0.006 0.000 0.851 242 R HN 0.478 nan 8.270 nan 0.000 0.434 243 A N 1.278 124.100 122.820 0.004 0.000 1.940 243 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 243 A C 2.263 179.850 177.584 0.005 0.000 1.176 243 A CA 1.523 53.562 52.037 0.004 0.000 0.631 243 A CB -0.615 18.389 19.000 0.006 0.000 0.814 243 A HN 0.434 nan 8.150 nan 0.000 0.446 244 R N -0.383 120.121 120.500 0.007 0.000 2.066 244 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 244 R C 1.999 178.303 176.300 0.006 0.000 1.131 244 R CA 1.616 57.720 56.100 0.008 0.000 0.955 244 R CB -0.374 29.932 30.300 0.011 0.000 0.851 244 R HN 0.535 nan 8.270 nan 0.000 0.432 245 I N 0.468 121.042 120.570 0.006 0.000 2.179 245 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 245 I C 2.284 178.401 176.117 0.000 0.000 1.088 245 I CA 1.157 62.459 61.300 0.005 0.000 1.357 245 I CB -0.157 37.846 38.000 0.006 0.000 1.051 245 I HN 0.040 nan 8.210 nan 0.000 0.409 246 V N 0.951 120.864 119.914 -0.002 0.000 2.407 246 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 246 V C 2.562 178.655 176.094 -0.002 0.000 1.055 246 V CA 2.132 64.430 62.300 -0.004 0.000 1.049 246 V CB -1.487 30.333 31.823 -0.005 0.000 0.662 246 V HN 0.600 nan 8.190 nan 0.000 0.455 247 G N -1.245 107.555 108.800 0.001 0.000 2.422 247 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.218 247 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.218 247 G C 1.699 176.600 174.900 0.002 0.000 1.146 247 G CA 1.321 46.422 45.100 0.002 0.000 0.769 247 G HN 0.545 nan 8.290 nan 0.000 0.547 248 C N 0.208 119.509 119.300 0.002 0.000 2.446 248 C HA 0.139 4.598 4.460 -0.000 0.000 0.277 248 C C 2.852 177.842 174.990 -0.001 0.000 1.275 248 C CA 0.339 59.358 59.018 0.001 0.000 1.727 248 C CB -0.977 26.765 27.740 0.002 0.000 2.010 248 C HN 0.417 nan 8.230 nan 0.000 0.486 249 L N 0.260 121.481 121.223 -0.003 0.000 2.201 249 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 249 L C 2.223 179.091 176.870 -0.004 0.000 1.105 249 L CA 1.108 55.944 54.840 -0.006 0.000 0.775 249 L CB -0.609 41.444 42.059 -0.010 0.000 0.913 249 L HN 0.392 nan 8.230 nan 0.000 0.440 250 Q N 0.301 120.100 119.800 -0.002 0.000 2.280 250 Q HA 0.128 4.468 4.340 -0.000 0.000 0.202 250 Q C -0.140 175.860 176.000 0.001 0.000 0.903 250 Q CA 0.210 56.013 55.803 -0.000 0.000 0.948 250 Q CB 0.216 28.953 28.738 -0.000 0.000 1.058 250 Q HN 0.523 nan 8.270 nan 0.000 0.493 251 E N 2.032 122.233 120.200 0.002 0.000 2.289 251 E HA 0.173 4.523 4.350 -0.000 0.000 0.278 251 E C -2.193 174.409 176.600 0.004 0.000 1.032 251 E CA -1.913 54.489 56.400 0.003 0.000 0.854 251 E CB 0.304 30.006 29.700 0.003 0.000 1.046 251 E HN -0.037 nan 8.360 nan 0.000 0.409 252 P HA -0.126 nan 4.420 nan 0.000 0.252 252 P C -0.917 176.387 177.300 0.006 0.000 1.147 252 P CA 0.562 63.666 63.100 0.005 0.000 0.779 252 P CB 0.173 31.876 31.700 0.005 0.000 0.733 253 A N 4.111 126.935 122.820 0.008 0.000 2.252 253 A HA 0.603 4.923 4.320 -0.000 0.000 0.305 253 A C 0.533 178.123 177.584 0.011 0.000 1.097 253 A CA -0.390 51.653 52.037 0.010 0.000 0.849 253 A CB 0.552 19.558 19.000 0.011 0.000 1.142 253 A HN 0.450 nan 8.150 nan 0.000 0.499 254 K N -0.140 120.269 120.400 0.014 0.000 2.720 254 K HA 0.730 5.050 4.320 -0.000 0.000 0.281 254 K C -0.028 176.582 176.600 0.018 0.000 1.019 254 K CA -0.439 55.857 56.287 0.015 0.000 1.088 254 K CB -0.422 32.087 32.500 0.015 0.000 1.449 254 K HN 0.411 nan 8.250 nan 0.000 0.542 259 Q N 1.065 120.914 119.800 0.081 0.000 2.443 259 Q HA 0.376 4.716 4.340 -0.000 0.000 0.232 259 Q C -1.982 174.077 176.000 0.099 0.000 1.026 259 Q CA -1.085 54.768 55.803 0.084 0.000 0.924 259 Q CB 0.621 29.431 28.738 0.120 0.000 1.256 259 Q HN 0.249 nan 8.270 nan 0.000 0.519 260 P HA 0.100 nan 4.420 nan 0.000 0.275 260 P C -1.079 176.295 177.300 0.122 0.000 1.227 260 P CA -0.058 63.087 63.100 0.076 0.000 0.781 260 P CB 0.570 32.297 31.700 0.046 0.000 0.906 261 A N 5.427 128.303 122.820 0.093 0.000 2.492 261 A HA 0.173 4.493 4.320 -0.000 0.000 0.236 261 A C -0.729 176.919 177.584 0.105 0.000 1.078 261 A CA -0.581 51.512 52.037 0.094 0.000 0.773 261 A CB -1.040 17.994 19.000 0.057 0.000 1.023 261 A HN 0.539 nan 8.150 nan 0.000 0.504 262 P HA 0.010 nan 4.420 nan 0.000 0.249 262 P C 0.918 178.285 177.300 0.112 0.000 1.229 262 P CA 0.317 63.469 63.100 0.087 0.000 0.788 262 P CB 0.012 31.749 31.700 0.061 0.000 1.072 263 F N 1.897 121.867 119.950 0.032 0.000 2.095 263 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 263 F C 2.560 178.379 175.800 0.032 0.000 1.104 263 F CA 1.853 59.878 58.000 0.042 0.000 1.232 263 F CB -0.623 38.404 39.000 0.045 0.000 0.987 263 F HN -0.065 nan 8.300 nan 0.000 0.475 264 S N 0.516 116.300 115.700 0.140 0.000 2.359 264 S HA -0.207 4.263 4.470 -0.000 0.000 0.223 264 S C 2.150 176.701 174.600 -0.081 0.000 1.039 264 S CA 1.534 59.754 58.200 0.034 0.000 1.042 264 S CB -0.820 62.434 63.200 0.089 0.000 0.915 264 S HN 0.424 nan 8.310 nan 0.000 0.439 265 L N 1.395 122.589 121.223 -0.049 0.000 1.989 265 L HA 0.091 4.431 4.340 -0.000 0.000 0.211 265 L C 1.314 178.121 176.870 -0.106 0.000 1.071 265 L CA 1.497 56.303 54.840 -0.056 0.000 0.749 265 L CB -1.404 40.640 42.059 -0.026 0.000 0.890 265 L HN 0.392 nan 8.230 nan 0.000 0.431 269 M N 1.394 120.964 119.600 -0.050 0.000 2.065 269 M HA -0.103 4.377 4.480 -0.000 0.000 0.259 269 M C 2.118 178.416 176.300 -0.003 0.000 1.069 269 M CA 2.456 57.739 55.300 -0.028 0.000 1.110 269 M CB -0.106 32.469 32.600 -0.042 0.000 1.328 269 M HN 0.281 nan 8.290 nan 0.000 0.405 270 A N -0.013 122.796 122.820 -0.018 0.000 1.883 270 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 270 A C 1.712 179.345 177.584 0.081 0.000 1.186 270 A CA 2.390 54.444 52.037 0.027 0.000 0.624 270 A CB -1.222 17.780 19.000 0.004 0.000 0.822 270 A HN 0.668 nan 8.150 nan 0.000 0.444 271 D N -1.085 119.344 120.400 0.047 0.000 2.116 271 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 271 D C 2.084 178.452 176.300 0.113 0.000 0.998 271 D CA 1.670 55.720 54.000 0.083 0.000 0.836 271 D CB -0.103 40.715 40.800 0.031 0.000 0.951 271 D HN 0.317 nan 8.370 nan 0.000 0.449 272 Q N -0.412 119.426 119.800 0.063 0.000 2.119 272 Q HA -0.064 4.276 4.340 -0.000 0.000 0.201 272 Q C 2.358 178.396 176.000 0.063 0.000 0.972 272 Q CA 1.327 57.159 55.803 0.048 0.000 0.847 272 Q CB -0.790 27.962 28.738 0.023 0.000 0.903 272 Q HN 0.368 nan 8.270 nan 0.000 0.433 273 T N 1.112 115.717 114.554 0.085 0.000 2.746 273 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 273 T C 1.460 176.251 174.700 0.152 0.000 1.039 273 T CA 1.133 63.291 62.100 0.097 0.000 1.142 273 T CB -0.405 68.522 68.868 0.099 0.000 0.866 273 T HN 0.222 nan 8.240 nan 0.000 0.444 274 F N 1.886 121.866 119.950 0.050 0.000 2.171 274 F HA -0.018 4.509 4.527 -0.000 0.000 0.300 274 F C 1.950 177.785 175.800 0.058 0.000 1.090 274 F CA 0.499 58.541 58.000 0.070 0.000 1.293 274 F CB -0.601 38.449 39.000 0.084 0.000 1.013 274 F HN 0.107 nan 8.300 nan 0.000 0.486 275 I N -0.617 119.902 120.570 -0.084 0.000 2.151 275 I HA -0.385 3.785 4.170 -0.000 0.000 0.243 275 I C 2.447 178.486 176.117 -0.130 0.000 1.080 275 I CA 1.665 62.870 61.300 -0.158 0.000 1.339 275 I CB -1.011 36.963 38.000 -0.043 0.000 1.039 275 I HN 0.069 nan 8.210 nan 0.000 0.409 276 S N 0.960 116.633 115.700 -0.045 0.000 2.370 276 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 276 S C 2.005 176.615 174.600 0.015 0.000 1.033 276 S CA 1.346 59.545 58.200 -0.002 0.000 1.011 276 S CB -0.359 62.855 63.200 0.023 0.000 0.852 276 S HN 0.338 nan 8.310 nan 0.000 0.457 277 I N 1.146 121.702 120.570 -0.023 0.000 2.179 277 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 277 I C 2.189 178.319 176.117 0.022 0.000 1.088 277 I CA 0.968 62.293 61.300 0.041 0.000 1.357 277 I CB -0.531 37.512 38.000 0.071 0.000 1.051 277 I HN 0.150 nan 8.210 nan 0.000 0.409 278 V N 0.780 120.505 119.914 -0.316 0.000 2.332 278 V HA -0.323 3.796 4.120 -0.000 0.000 0.248 278 V C 2.081 178.104 176.094 -0.118 0.000 1.055 278 V CA 2.072 64.190 62.300 -0.303 0.000 1.038 278 V CB -0.750 30.813 31.823 -0.433 0.000 0.651 278 V HN 0.412 nan 8.190 nan 0.000 0.450 279 D N -1.147 119.218 120.400 -0.058 0.000 2.123 279 D HA -0.228 4.412 4.640 -0.000 0.000 0.196 279 D C 1.709 178.037 176.300 0.047 0.000 0.992 279 D CA 1.575 55.577 54.000 0.002 0.000 0.833 279 D CB -0.356 40.456 40.800 0.021 0.000 0.954 279 D HN 0.714 nan 8.370 nan 0.000 0.455 280 W N 1.992 123.238 121.300 -0.090 0.000 2.358 280 W HA -0.137 4.523 4.660 -0.000 0.000 0.303 280 W C 2.230 178.692 176.519 -0.095 0.000 1.208 280 W CA 2.266 59.570 57.345 -0.069 0.000 1.274 280 W CB -0.322 29.101 29.460 -0.061 0.000 1.138 280 W HN -0.054 nan 8.180 nan 0.000 0.515 281 A N 0.719 123.275 122.820 -0.439 0.000 2.015 281 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 281 A C 1.995 179.295 177.584 -0.474 0.000 1.163 281 A CA 1.431 52.894 52.037 -0.956 0.000 0.646 281 A CB -0.652 17.658 19.000 -1.150 0.000 0.806 281 A HN 0.421 nan 8.150 nan 0.000 0.448 282 R N -0.527 119.883 120.500 -0.150 0.000 2.189 282 R HA -0.014 4.326 4.340 -0.000 0.000 0.223 282 R C 1.805 178.113 176.300 0.013 0.000 1.092 282 R CA 1.107 57.247 56.100 0.066 0.000 0.989 282 R CB -0.124 30.205 30.300 0.049 0.000 0.876 282 R HN 0.493 nan 8.270 nan 0.000 0.457 283 R N -0.769 119.675 120.500 -0.093 0.000 2.297 283 R HA 0.136 4.476 4.340 -0.000 0.000 0.197 283 R C 0.426 176.656 176.300 -0.116 0.000 0.943 283 R CA -0.108 55.944 56.100 -0.080 0.000 1.038 283 R CB 0.102 30.364 30.300 -0.064 0.000 0.957 283 R HN 0.042 nan 8.270 nan 0.000 0.484 284 C N 2.794 121.978 119.300 -0.192 0.000 2.644 284 C HA 0.083 4.543 4.460 -0.000 0.000 0.417 284 C C 2.333 177.359 174.990 0.061 0.000 1.304 284 C CA -0.749 58.180 59.018 -0.149 0.000 2.035 284 C CB 0.693 28.268 27.740 -0.275 0.000 2.673 284 C HN 0.469 nan 8.230 nan 0.000 0.602 285 M N 3.822 123.447 119.600 0.042 0.000 2.110 285 M HA -0.101 4.379 4.480 -0.000 0.000 0.257 285 M C 1.482 177.855 176.300 0.121 0.000 1.071 285 M CA 2.422 57.748 55.300 0.044 0.000 1.096 285 M CB -1.674 30.904 32.600 -0.036 0.000 1.300 285 M HN 0.467 nan 8.290 nan 0.000 0.411 286 V N -0.876 119.178 119.914 0.233 0.000 3.052 286 V HA -0.094 4.026 4.120 -0.000 0.000 0.254 286 V C 2.300 178.596 176.094 0.337 0.000 1.100 286 V CA 0.782 63.226 62.300 0.240 0.000 1.112 286 V CB -0.910 31.020 31.823 0.177 0.000 0.738 286 V HN 0.298 nan 8.190 nan 0.000 0.469 287 F N 2.626 122.755 119.950 0.299 0.000 2.113 287 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 287 F C 2.544 178.368 175.800 0.040 0.000 1.103 287 F CA 2.131 60.220 58.000 0.148 0.000 1.248 287 F CB -0.198 38.802 39.000 -0.000 0.000 0.999 287 F HN 0.139 nan 8.300 nan 0.000 0.475 288 K N -0.245 120.249 120.400 0.156 0.000 2.160 288 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 288 K C 1.633 178.208 176.600 -0.041 0.000 1.047 288 K CA 1.758 58.068 56.287 0.039 0.000 0.930 288 K CB -0.671 31.866 32.500 0.062 0.000 0.720 288 K HN 0.324 nan 8.250 nan 0.000 0.450 289 E N 1.716 121.906 120.200 -0.017 0.000 2.028 289 E HA -0.046 4.304 4.350 -0.000 0.000 0.191 289 E C 1.146 177.704 176.600 -0.068 0.000 0.988 289 E CA 0.481 56.867 56.400 -0.023 0.000 0.799 289 E CB -0.452 29.256 29.700 0.013 0.000 0.755 289 E HN 0.330 nan 8.360 nan 0.000 0.447 290 L N 3.277 124.432 121.223 -0.112 0.000 2.536 290 L HA -0.078 4.262 4.340 -0.000 0.000 0.294 290 L C 1.155 177.930 176.870 -0.158 0.000 1.257 290 L CA -0.067 54.690 54.840 -0.139 0.000 0.850 290 L CB -0.144 41.788 42.059 -0.210 0.000 1.105 290 L HN 0.148 nan 8.230 nan 0.000 0.517 291 E N 2.180 122.318 120.200 -0.103 0.000 2.415 291 E HA 0.008 4.358 4.350 -0.000 0.000 0.262 291 E C 0.877 177.407 176.600 -0.116 0.000 1.038 291 E CA -0.412 55.936 56.400 -0.086 0.000 0.921 291 E CB 0.993 30.666 29.700 -0.046 0.000 0.950 291 E HN 0.383 nan 8.360 nan 0.000 0.438 292 V N 2.793 122.652 119.914 -0.091 0.000 2.469 292 V HA -0.322 3.797 4.120 -0.000 0.000 0.251 292 V C 2.498 178.555 176.094 -0.060 0.000 1.064 292 V CA 2.512 64.761 62.300 -0.086 0.000 1.066 292 V CB -1.211 30.583 31.823 -0.047 0.000 0.667 292 V HN 0.836 nan 8.190 nan 0.000 0.461 293 A N 0.188 122.985 122.820 -0.038 0.000 1.892 293 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 293 A C 2.023 179.598 177.584 -0.014 0.000 1.188 293 A CA 2.354 54.383 52.037 -0.013 0.000 0.631 293 A CB -0.672 18.327 19.000 -0.001 0.000 0.822 293 A HN 0.531 nan 8.150 nan 0.000 0.447 294 D N -0.667 119.710 120.400 -0.039 0.000 2.117 294 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 294 D C 2.303 178.554 176.300 -0.082 0.000 0.982 294 D CA 1.330 55.306 54.000 -0.040 0.000 0.828 294 D CB -0.459 40.315 40.800 -0.044 0.000 0.967 294 D HN 0.615 nan 8.370 nan 0.000 0.464 295 Q N -0.118 119.559 119.800 -0.204 0.000 2.077 295 Q HA -0.171 4.168 4.340 -0.000 0.000 0.206 295 Q C 2.320 178.356 176.000 0.060 0.000 0.989 295 Q CA 1.236 56.875 55.803 -0.274 0.000 0.853 295 Q CB -0.223 28.238 28.738 -0.461 0.000 0.907 295 Q HN 0.361 nan 8.270 nan 0.000 0.418 296 M N -0.214 119.407 119.600 0.036 0.000 2.149 296 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 296 M C 2.111 178.465 176.300 0.090 0.000 1.064 296 M CA 1.330 56.677 55.300 0.079 0.000 1.102 296 M CB -0.325 32.302 32.600 0.044 0.000 1.369 296 M HN 0.207 nan 8.290 nan 0.000 0.408 297 T N 1.038 115.631 114.554 0.064 0.000 2.812 297 T HA 0.002 4.352 4.350 -0.000 0.000 0.264 297 T C 1.855 176.598 174.700 0.071 0.000 1.042 297 T CA 0.844 62.983 62.100 0.066 0.000 1.140 297 T CB -0.132 68.773 68.868 0.063 0.000 0.870 297 T HN 0.286 nan 8.240 nan 0.000 0.445 298 L N 0.538 121.804 121.223 0.072 0.000 1.994 298 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 298 L C 2.482 179.413 176.870 0.102 0.000 1.071 298 L CA 1.366 56.237 54.840 0.053 0.000 0.745 298 L CB -0.584 41.493 42.059 0.030 0.000 0.892 298 L HN 0.263 nan 8.230 nan 0.000 0.431 299 L N -0.663 120.675 121.223 0.191 0.000 2.131 299 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 299 L C 2.632 179.686 176.870 0.307 0.000 1.092 299 L CA 0.872 55.873 54.840 0.269 0.000 0.759 299 L CB -0.372 41.883 42.059 0.325 0.000 0.903 299 L HN 0.312 nan 8.230 nan 0.000 0.435 300 Q N 0.508 120.438 119.800 0.217 0.000 2.167 300 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 300 Q C 1.813 177.977 176.000 0.273 0.000 0.970 300 Q CA 1.848 57.785 55.803 0.222 0.000 0.855 300 Q CB -0.204 28.604 28.738 0.116 0.000 0.911 300 Q HN 0.429 nan 8.270 nan 0.000 0.438 301 N N -1.295 117.487 118.700 0.137 0.000 2.416 301 N HA -0.055 4.685 4.740 -0.000 0.000 0.177 301 N C 0.862 176.363 175.510 -0.015 0.000 1.036 301 N CA 1.134 54.201 53.050 0.029 0.000 0.901 301 N CB 0.123 38.583 38.487 -0.045 0.000 0.976 301 N HN 0.248 nan 8.380 nan 0.000 0.444 302 S N -1.114 114.615 115.700 0.048 0.000 2.632 302 S HA 0.068 4.538 4.470 -0.000 0.000 0.237 302 S C 1.753 176.333 174.600 -0.032 0.000 1.037 302 S CA -0.529 57.656 58.200 -0.024 0.000 1.009 302 S CB -0.917 62.289 63.200 0.011 0.000 0.974 302 S HN 0.492 nan 8.310 nan 0.000 0.544 303 W N 2.059 123.323 121.300 -0.059 0.000 2.318 303 W HA -0.084 4.576 4.660 -0.000 0.000 0.313 303 W C 1.909 178.312 176.519 -0.195 0.000 1.221 303 W CA 1.178 58.419 57.345 -0.174 0.000 1.266 303 W CB -1.428 27.645 29.460 -0.645 0.000 1.150 303 W HN 0.448 nan 8.180 nan 0.000 0.496 304 S N 1.415 116.418 115.700 -1.162 0.000 2.383 304 S HA -0.204 4.265 4.470 -0.000 0.000 0.227 304 S C 1.700 176.031 174.600 -0.449 0.000 1.026 304 S CA 1.952 59.515 58.200 -1.061 0.000 0.981 304 S CB -0.221 62.139 63.200 -1.401 0.000 0.818 304 S HN 0.297 nan 8.310 nan 0.000 0.472 305 E N 1.015 121.009 120.200 -0.343 0.000 2.106 305 E HA 0.020 4.370 4.350 -0.000 0.000 0.192 305 E C 2.058 178.605 176.600 -0.088 0.000 0.984 305 E CA 0.971 57.263 56.400 -0.180 0.000 0.806 305 E CB -0.248 29.364 29.700 -0.146 0.000 0.750 305 E HN 0.448 nan 8.360 nan 0.000 0.458 306 L N 0.271 121.465 121.223 -0.048 0.000 2.017 306 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 306 L C 2.324 179.220 176.870 0.042 0.000 1.073 306 L CA 1.001 55.847 54.840 0.011 0.000 0.745 306 L CB -0.411 41.709 42.059 0.101 0.000 0.894 306 L HN 0.185 nan 8.230 nan 0.000 0.432 307 L N -1.031 120.225 121.223 0.055 0.000 2.012 307 L HA -0.238 4.101 4.340 -0.000 0.000 0.210 307 L C 2.540 179.441 176.870 0.052 0.000 1.073 307 L CA 1.117 56.000 54.840 0.071 0.000 0.748 307 L CB -0.567 41.526 42.059 0.057 0.000 0.891 307 L HN 0.064 nan 8.230 nan 0.000 0.431 308 V N -0.169 119.741 119.914 -0.008 0.000 2.287 308 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 308 V C 2.373 178.527 176.094 0.101 0.000 1.053 308 V CA 1.854 64.166 62.300 0.021 0.000 1.027 308 V CB -0.433 31.364 31.823 -0.043 0.000 0.646 308 V HN 0.332 nan 8.190 nan 0.000 0.447 309 L N 0.714 121.986 121.223 0.081 0.000 2.046 309 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 309 L C 2.137 179.163 176.870 0.259 0.000 1.077 309 L CA 2.601 57.530 54.840 0.148 0.000 0.747 309 L CB -0.845 41.270 42.059 0.094 0.000 0.896 309 L HN 0.486 nan 8.230 nan 0.000 0.432 310 D N -1.600 118.933 120.400 0.222 0.000 2.106 310 D HA -0.346 4.294 4.640 -0.000 0.000 0.191 310 D C 2.213 178.602 176.300 0.148 0.000 0.997 310 D CA 1.904 56.040 54.000 0.226 0.000 0.834 310 D CB -0.127 40.762 40.800 0.149 0.000 0.956 310 D HN 0.666 nan 8.370 nan 0.000 0.448 311 H N -0.580 118.515 119.070 0.041 0.000 2.353 311 H HA -0.065 4.491 4.556 -0.000 0.000 0.300 311 H C 1.987 177.307 175.328 -0.013 0.000 1.090 311 H CA 1.742 57.785 56.048 -0.008 0.000 1.327 311 H CB -0.168 29.579 29.762 -0.025 0.000 1.383 311 H HN 0.141 nan 8.280 nan 0.000 0.508 312 I N 0.168 120.733 120.570 -0.009 0.000 2.179 312 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 312 I C 2.173 178.244 176.117 -0.077 0.000 1.088 312 I CA 1.538 62.805 61.300 -0.055 0.000 1.357 312 I CB -1.425 36.621 38.000 0.077 0.000 1.051 312 I HN 0.407 nan 8.210 nan 0.000 0.409 313 Y N 1.706 121.909 120.300 -0.162 0.000 2.242 313 Y HA -0.257 4.293 4.550 -0.000 0.000 0.291 313 Y C 2.964 178.677 175.900 -0.312 0.000 1.137 313 Y CA 1.769 59.684 58.100 -0.309 0.000 1.181 313 Y CB -0.148 37.880 38.460 -0.720 0.000 0.989 313 Y HN 0.025 nan 8.280 nan 0.000 0.527 314 R N -0.004 120.297 120.500 -0.331 0.000 2.083 314 R HA -0.221 4.119 4.340 -0.000 0.000 0.237 314 R C 2.136 178.244 176.300 -0.321 0.000 1.137 314 R CA 2.022 57.913 56.100 -0.349 0.000 0.951 314 R CB -0.125 30.026 30.300 -0.247 0.000 0.851 314 R HN 0.348 nan 8.270 nan 0.000 0.434 315 Q N -0.048 119.559 119.800 -0.323 0.000 2.124 315 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 315 Q C 2.262 178.180 176.000 -0.136 0.000 0.977 315 Q CA 1.317 57.003 55.803 -0.195 0.000 0.850 315 Q CB -0.433 28.157 28.738 -0.247 0.000 0.901 315 Q HN 0.265 nan 8.270 nan 0.000 0.429 316 V N 1.534 121.329 119.914 -0.198 0.000 2.287 316 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 316 V C 2.391 178.379 176.094 -0.176 0.000 1.053 316 V CA 2.028 64.240 62.300 -0.146 0.000 1.027 316 V CB -0.643 31.120 31.823 -0.100 0.000 0.646 316 V HN 0.406 nan 8.190 nan 0.000 0.447 317 Q N -1.385 118.210 119.800 -0.343 0.000 2.124 317 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 317 Q C 2.200 178.132 176.000 -0.113 0.000 0.977 317 Q CA 2.224 57.869 55.803 -0.264 0.000 0.850 317 Q CB -0.326 28.176 28.738 -0.394 0.000 0.901 317 Q HN 0.785 nan 8.270 nan 0.000 0.429 318 Y N 0.628 120.790 120.300 -0.229 0.000 2.163 318 Y HA -0.036 4.514 4.550 -0.000 0.000 0.288 318 Y C 1.297 177.103 175.900 -0.156 0.000 1.136 318 Y CA 1.540 59.535 58.100 -0.174 0.000 1.147 318 Y CB -0.328 38.027 38.460 -0.175 0.000 0.987 318 Y HN 0.200 nan 8.280 nan 0.000 0.509 319 G N 1.728 110.380 108.800 -0.246 0.000 2.314 319 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.292 319 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.292 319 G C -0.286 174.360 174.900 -0.423 0.000 1.059 319 G CA 0.471 45.362 45.100 -0.348 0.000 0.982 319 G HN 0.434 nan 8.290 nan 0.000 0.505 320 K N -0.535 119.614 120.400 -0.418 0.000 2.578 320 K HA 0.283 4.603 4.320 -0.000 0.000 0.250 320 K C 0.739 177.261 176.600 -0.130 0.000 0.955 320 K CA -0.792 55.287 56.287 -0.347 0.000 0.825 320 K CB 1.682 33.836 32.500 -0.576 0.000 1.151 320 K HN 0.165 nan 8.250 nan 0.000 0.432 321 E N 1.038 121.174 120.200 -0.106 0.000 2.285 321 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 321 E C 0.171 176.762 176.600 -0.014 0.000 0.997 321 E CA 1.006 57.373 56.400 -0.054 0.000 0.845 321 E CB 0.339 30.003 29.700 -0.059 0.000 0.782 321 E HN 0.482 nan 8.360 nan 0.000 0.491 322 D N 0.240 120.633 120.400 -0.011 0.000 2.333 322 D HA -0.003 4.637 4.640 -0.000 0.000 0.208 322 D C 0.634 176.962 176.300 0.047 0.000 0.984 322 D CA 0.434 54.441 54.000 0.011 0.000 0.873 322 D CB 0.441 41.240 40.800 -0.003 0.000 0.935 322 D HN 0.055 nan 8.370 nan 0.000 0.521 323 S N -0.469 115.288 115.700 0.095 0.000 2.671 323 S HA 0.674 5.144 4.470 -0.000 0.000 0.277 323 S C -0.548 174.160 174.600 0.179 0.000 1.165 323 S CA -1.079 57.199 58.200 0.130 0.000 0.822 323 S CB 1.811 65.101 63.200 0.150 0.000 1.150 323 S HN 0.106 nan 8.310 nan 0.000 0.479 324 I N -0.952 119.654 120.570 0.060 0.000 2.646 324 I HA 0.775 4.945 4.170 -0.000 0.000 0.299 324 I C -1.393 174.541 176.117 -0.304 0.000 1.036 324 I CA -1.266 60.000 61.300 -0.057 0.000 1.074 324 I CB 1.649 39.665 38.000 0.027 0.000 1.258 324 I HN 0.609 nan 8.210 nan 0.000 0.430 325 L N 6.191 127.044 121.223 -0.616 0.000 2.275 325 L HA 0.580 4.920 4.340 -0.000 0.000 0.288 325 L C -0.753 175.929 176.870 -0.314 0.000 1.046 325 L CA -0.179 54.245 54.840 -0.694 0.000 0.805 325 L CB 1.171 42.519 42.059 -1.185 0.000 1.193 325 L HN 0.629 nan 8.230 nan 0.000 0.426 326 L N 4.716 125.820 121.223 -0.198 0.000 2.431 326 L HA 0.352 4.692 4.340 -0.000 0.000 0.260 326 L C 1.263 178.079 176.870 -0.090 0.000 1.098 326 L CA -0.702 54.083 54.840 -0.093 0.000 0.800 326 L CB 1.273 43.295 42.059 -0.062 0.000 1.210 326 L HN 0.482 nan 8.230 nan 0.000 0.465 327 V N 0.481 120.368 119.914 -0.045 0.000 2.867 327 V HA -0.197 3.923 4.120 -0.000 0.000 0.260 327 V C 2.144 178.216 176.094 -0.038 0.000 1.099 327 V CA 2.320 64.598 62.300 -0.036 0.000 1.122 327 V CB -0.388 31.432 31.823 -0.005 0.000 0.708 327 V HN 1.066 nan 8.190 nan 0.000 0.490 328 T N -3.191 111.339 114.554 -0.040 0.000 3.148 328 T HA 0.275 4.625 4.350 -0.000 0.000 0.253 328 T C 1.586 176.262 174.700 -0.040 0.000 1.134 328 T CA 0.847 62.927 62.100 -0.033 0.000 1.051 328 T CB 0.348 69.198 68.868 -0.029 0.000 0.959 328 T HN 1.163 nan 8.240 nan 0.000 0.525 329 G N 0.636 109.400 108.800 -0.061 0.000 2.199 329 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 329 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 329 G C -0.033 174.825 174.900 -0.071 0.000 0.982 329 G CA 0.152 45.213 45.100 -0.065 0.000 0.632 329 G HN 0.858 nan 8.290 nan 0.000 0.529 330 Q N 1.198 120.957 119.800 -0.069 0.000 2.340 330 Q HA 0.597 4.937 4.340 -0.000 0.000 0.249 330 Q C -0.042 175.901 176.000 -0.094 0.000 0.957 330 Q CA 0.337 56.104 55.803 -0.060 0.000 0.882 330 Q CB 0.400 29.112 28.738 -0.043 0.000 1.235 330 Q HN 0.526 nan 8.270 nan 0.000 0.439 331 E N 1.890 122.049 120.200 -0.068 0.000 2.199 331 E HA 0.481 4.831 4.350 -0.000 0.000 0.265 331 E C -1.388 175.194 176.600 -0.030 0.000 0.882 331 E CA -0.847 55.507 56.400 -0.076 0.000 0.759 331 E CB 1.959 31.648 29.700 -0.017 0.000 1.148 331 E HN 0.361 nan 8.360 nan 0.000 0.412 332 V N 3.205 123.102 119.914 -0.030 0.000 2.448 332 V HA 0.170 4.290 4.120 -0.000 0.000 0.295 332 V C 0.035 176.141 176.094 0.021 0.000 1.025 332 V CA -1.005 61.294 62.300 -0.003 0.000 0.859 332 V CB 1.510 33.329 31.823 -0.006 0.000 0.988 332 V HN 0.605 nan 8.190 nan 0.000 0.431 333 E N 3.754 123.969 120.200 0.025 0.000 2.376 333 E HA 0.136 4.485 4.350 -0.000 0.000 0.266 333 E C 1.036 177.658 176.600 0.036 0.000 1.009 333 E CA -0.038 56.382 56.400 0.033 0.000 0.902 333 E CB 1.288 31.003 29.700 0.024 0.000 0.972 333 E HN 0.546 nan 8.360 nan 0.000 0.439 334 L N 1.922 123.172 121.223 0.044 0.000 2.187 334 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 334 L C 2.259 179.165 176.870 0.060 0.000 1.100 334 L CA 1.535 56.409 54.840 0.057 0.000 0.765 334 L CB -0.451 41.640 42.059 0.054 0.000 0.904 334 L HN 0.463 nan 8.230 nan 0.000 0.437 335 S N -2.080 113.641 115.700 0.036 0.000 2.428 335 S HA -0.134 4.336 4.470 -0.000 0.000 0.230 335 S C 1.864 176.466 174.600 0.003 0.000 1.014 335 S CA 1.307 59.518 58.200 0.019 0.000 0.957 335 S CB -0.506 62.701 63.200 0.012 0.000 0.784 335 S HN 0.332 nan 8.310 nan 0.000 0.499 336 T N 2.536 117.096 114.554 0.009 0.000 2.777 336 T HA -0.002 4.348 4.350 -0.000 0.000 0.266 336 T C 1.884 176.582 174.700 -0.005 0.000 1.040 336 T CA 1.426 63.528 62.100 0.002 0.000 1.141 336 T CB -0.531 68.343 68.868 0.009 0.000 0.868 336 T HN 0.317 nan 8.240 nan 0.000 0.444 337 V N 1.804 121.728 119.914 0.017 0.000 2.515 337 V HA -0.113 4.007 4.120 -0.000 0.000 0.250 337 V C 2.889 178.948 176.094 -0.058 0.000 1.058 337 V CA 1.424 63.742 62.300 0.030 0.000 1.064 337 V CB -1.247 30.640 31.823 0.106 0.000 0.675 337 V HN 0.510 nan 8.190 nan 0.000 0.461 338 A N 0.603 123.358 122.820 -0.108 0.000 1.972 338 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 338 A C 2.380 179.786 177.584 -0.296 0.000 1.169 338 A CA 2.312 54.125 52.037 -0.373 0.000 0.635 338 A CB -0.540 18.359 19.000 -0.167 0.000 0.810 338 A HN 0.648 nan 8.150 nan 0.000 0.446 339 V N -3.561 116.267 119.914 -0.142 0.000 2.685 339 V HA -0.054 4.066 4.120 -0.000 0.000 0.244 339 V C 1.894 177.946 176.094 -0.070 0.000 1.054 339 V CA 1.543 63.785 62.300 -0.096 0.000 1.076 339 V CB -0.795 30.996 31.823 -0.054 0.000 0.725 339 V HN 0.520 nan 8.190 nan 0.000 0.467 340 Q N 1.097 120.868 119.800 -0.050 0.000 2.331 340 Q HA 0.411 4.751 4.340 -0.000 0.000 0.203 340 Q C 1.155 177.152 176.000 -0.006 0.000 0.944 340 Q CA 0.729 56.522 55.803 -0.016 0.000 0.892 340 Q CB 0.143 28.884 28.738 0.004 0.000 0.983 340 Q HN 0.763 nan 8.270 nan 0.000 0.482 341 A N 0.843 123.646 122.820 -0.028 0.000 2.309 341 A HA 0.567 4.887 4.320 -0.000 0.000 0.298 341 A C 0.482 178.069 177.584 0.005 0.000 1.165 341 A CA -0.169 51.871 52.037 0.005 0.000 0.821 341 A CB 0.514 19.529 19.000 0.025 0.000 1.102 341 A HN 0.239 nan 8.150 nan 0.000 0.500 342 G N 0.404 109.233 108.800 0.049 0.000 2.732 342 G HA2 0.283 4.243 3.960 -0.000 0.000 0.244 342 G HA3 0.283 4.243 3.960 -0.000 0.000 0.244 342 G C 1.215 176.151 174.900 0.060 0.000 1.226 342 G CA 0.417 45.550 45.100 0.054 0.000 0.860 342 G HN 1.030 nan 8.290 nan 0.000 0.583 343 S N -0.190 115.542 115.700 0.053 0.000 2.368 343 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 343 S C 2.449 177.077 174.600 0.047 0.000 1.030 343 S CA 1.257 59.496 58.200 0.066 0.000 0.999 343 S CB -0.379 62.846 63.200 0.042 0.000 0.844 343 S HN 0.451 nan 8.310 nan 0.000 0.459 344 L N 0.663 121.900 121.223 0.023 0.000 1.994 344 L HA -0.094 4.245 4.340 -0.000 0.000 0.208 344 L C 2.573 179.403 176.870 -0.068 0.000 1.071 344 L CA 1.347 56.181 54.840 -0.010 0.000 0.745 344 L CB -0.640 41.429 42.059 0.016 0.000 0.892 344 L HN 0.381 nan 8.230 nan 0.000 0.431 345 L N -0.845 120.315 121.223 -0.105 0.000 2.046 345 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 345 L C 2.606 179.394 176.870 -0.138 0.000 1.077 345 L CA 1.842 56.493 54.840 -0.314 0.000 0.747 345 L CB -0.921 40.908 42.059 -0.383 0.000 0.896 345 L HN 0.277 nan 8.230 nan 0.000 0.432 346 H N -1.126 117.871 119.070 -0.121 0.000 2.353 346 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 346 H C 2.184 177.467 175.328 -0.074 0.000 1.090 346 H CA 1.530 57.528 56.048 -0.082 0.000 1.327 346 H CB 0.265 29.998 29.762 -0.048 0.000 1.383 346 H HN 0.593 nan 8.280 nan 0.000 0.508 347 S N 0.297 115.906 115.700 -0.153 0.000 2.461 347 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 347 S C 2.128 176.628 174.600 -0.166 0.000 1.005 347 S CA 0.741 58.828 58.200 -0.190 0.000 0.942 347 S CB -0.284 62.863 63.200 -0.089 0.000 0.776 347 S HN 0.366 nan 8.310 nan 0.000 0.514 348 L N 1.445 122.574 121.223 -0.156 0.000 2.162 348 L HA 0.271 4.611 4.340 -0.000 0.000 0.205 348 L C 2.346 179.127 176.870 -0.148 0.000 1.086 348 L CA 1.221 55.972 54.840 -0.148 0.000 0.778 348 L CB -0.686 41.269 42.059 -0.174 0.000 0.928 348 L HN 0.184 nan 8.230 nan 0.000 0.446 349 V N -0.114 119.701 119.914 -0.166 0.000 2.358 349 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 349 V C 2.564 178.600 176.094 -0.097 0.000 1.047 349 V CA 2.031 64.257 62.300 -0.122 0.000 1.035 349 V CB -0.482 31.282 31.823 -0.099 0.000 0.658 349 V HN 0.423 nan 8.190 nan 0.000 0.452 350 L N -0.544 120.577 121.223 -0.170 0.000 2.056 350 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 350 L C 2.709 179.520 176.870 -0.099 0.000 1.078 350 L CA 1.662 56.410 54.840 -0.154 0.000 0.749 350 L CB -0.576 41.329 42.059 -0.257 0.000 0.901 350 L HN 0.255 nan 8.230 nan 0.000 0.433 351 R N 0.394 120.832 120.500 -0.103 0.000 2.091 351 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 351 R C 2.326 178.602 176.300 -0.041 0.000 1.136 351 R CA 1.528 57.587 56.100 -0.069 0.000 0.959 351 R CB -0.238 30.019 30.300 -0.072 0.000 0.856 351 R HN 0.338 nan 8.270 nan 0.000 0.437 352 A N 0.476 123.278 122.820 -0.031 0.000 1.933 352 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 352 A C 2.005 179.604 177.584 0.025 0.000 1.175 352 A CA 1.133 53.180 52.037 0.018 0.000 0.628 352 A CB -0.349 18.694 19.000 0.071 0.000 0.814 352 A HN 0.351 nan 8.150 nan 0.000 0.444 353 Q N 0.028 119.833 119.800 0.008 0.000 2.124 353 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 353 Q C 1.838 177.830 176.000 -0.013 0.000 0.977 353 Q CA 1.729 57.529 55.803 -0.003 0.000 0.850 353 Q CB -0.429 28.301 28.738 -0.012 0.000 0.901 353 Q HN 0.829 nan 8.270 nan 0.000 0.429 354 E N 0.388 120.577 120.200 -0.018 0.000 2.038 354 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 354 E C 1.991 178.588 176.600 -0.005 0.000 1.000 354 E CA 1.000 57.391 56.400 -0.015 0.000 0.803 354 E CB -0.210 29.477 29.700 -0.021 0.000 0.750 354 E HN 0.117 nan 8.360 nan 0.000 0.448 355 L N 0.912 122.133 121.223 -0.002 0.000 2.083 355 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 355 L C 2.195 179.074 176.870 0.016 0.000 1.083 355 L CA 1.294 56.138 54.840 0.007 0.000 0.752 355 L CB -0.289 41.775 42.059 0.009 0.000 0.899 355 L HN -0.044 nan 8.230 nan 0.000 0.433 356 V N -0.368 119.551 119.914 0.009 0.000 2.287 356 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 356 V C 2.582 178.690 176.094 0.024 0.000 1.053 356 V CA 2.183 64.484 62.300 0.003 0.000 1.027 356 V CB -0.569 31.234 31.823 -0.033 0.000 0.646 356 V HN 0.450 nan 8.190 nan 0.000 0.447 357 L N -0.791 120.440 121.223 0.013 0.000 2.056 357 L HA -0.227 4.113 4.340 -0.000 0.000 0.207 357 L C 2.721 179.628 176.870 0.061 0.000 1.078 357 L CA 1.597 56.456 54.840 0.032 0.000 0.749 357 L CB -0.573 41.491 42.059 0.007 0.000 0.901 357 L HN 0.388 nan 8.230 nan 0.000 0.433 358 Q N -0.171 119.650 119.800 0.035 0.000 2.061 358 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 358 Q C 2.322 178.341 176.000 0.032 0.000 0.984 358 Q CA 1.447 57.266 55.803 0.027 0.000 0.846 358 Q CB -0.153 28.592 28.738 0.011 0.000 0.902 358 Q HN 0.514 nan 8.270 nan 0.000 0.421 359 L N -0.788 120.462 121.223 0.045 0.000 2.240 359 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 359 L C 2.350 179.252 176.870 0.053 0.000 1.106 359 L CA 0.777 55.642 54.840 0.043 0.000 0.793 359 L CB -0.312 41.784 42.059 0.061 0.000 0.927 359 L HN 0.303 nan 8.230 nan 0.000 0.446 360 H N 0.391 119.455 119.070 -0.011 0.000 2.293 360 H HA -0.161 4.395 4.556 -0.000 0.000 0.300 360 H C 2.184 177.505 175.328 -0.011 0.000 1.082 360 H CA 1.761 57.799 56.048 -0.016 0.000 1.308 360 H CB 0.040 29.784 29.762 -0.030 0.000 1.375 360 H HN 0.244 nan 8.280 nan 0.000 0.495 361 A N 0.480 123.297 122.820 -0.005 0.000 1.986 361 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 361 A C 2.355 179.891 177.584 -0.080 0.000 1.171 361 A CA 1.657 53.663 52.037 -0.050 0.000 0.640 361 A CB -0.862 18.148 19.000 0.017 0.000 0.811 361 A HN 0.514 nan 8.150 nan 0.000 0.451 362 L N -1.379 119.803 121.223 -0.068 0.000 2.599 362 L HA -0.030 4.310 4.340 -0.000 0.000 0.230 362 L C 0.554 177.333 176.870 -0.152 0.000 1.141 362 L CA 0.408 55.196 54.840 -0.087 0.000 0.877 362 L CB -0.299 41.722 42.059 -0.064 0.000 1.009 362 L HN 0.511 nan 8.230 nan 0.000 0.447 363 Q N -0.055 119.650 119.800 -0.159 0.000 2.494 363 Q HA -0.220 4.120 4.340 -0.000 0.000 0.272 363 Q C 0.087 176.008 176.000 -0.132 0.000 1.145 363 Q CA 0.159 55.869 55.803 -0.155 0.000 0.943 363 Q CB -1.733 26.939 28.738 -0.110 0.000 1.338 363 Q HN 0.281 nan 8.270 nan 0.000 0.492 364 L N 2.293 123.476 121.223 -0.067 0.000 2.667 364 L HA -0.047 4.293 4.340 -0.000 0.000 0.278 364 L C 0.543 177.485 176.870 0.120 0.000 1.217 364 L CA 1.323 56.176 54.840 0.021 0.000 0.935 364 L CB 0.323 42.438 42.059 0.093 0.000 1.193 364 L HN 0.219 nan 8.230 nan 0.000 0.493 365 D N 2.939 123.425 120.400 0.142 0.000 2.616 365 D HA 0.262 4.902 4.640 -0.000 0.000 0.260 365 D C 0.896 177.297 176.300 0.168 0.000 1.158 365 D CA -0.466 53.661 54.000 0.212 0.000 1.085 365 D CB 0.468 41.434 40.800 0.277 0.000 1.222 365 D HN 0.434 nan 8.370 nan 0.000 0.626 366 R N -1.072 119.529 120.500 0.168 0.000 2.092 366 R HA -0.149 4.191 4.340 -0.000 0.000 0.231 366 R C 1.727 178.031 176.300 0.008 0.000 1.119 366 R CA 1.484 57.653 56.100 0.114 0.000 0.970 366 R CB -0.053 30.335 30.300 0.147 0.000 0.864 366 R HN 0.377 nan 8.270 nan 0.000 0.440 367 Q N 0.528 120.273 119.800 -0.092 0.000 2.046 367 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 367 Q C 1.777 177.574 176.000 -0.338 0.000 0.975 367 Q CA 2.013 57.622 55.803 -0.324 0.000 0.836 367 Q CB 0.018 28.306 28.738 -0.749 0.000 0.896 367 Q HN 0.470 nan 8.270 nan 0.000 0.428 368 E N -0.402 119.653 120.200 -0.241 0.000 2.110 368 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 368 E C 1.601 178.153 176.600 -0.080 0.000 0.988 368 E CA 0.866 57.202 56.400 -0.108 0.000 0.804 368 E CB -0.261 29.452 29.700 0.021 0.000 0.745 368 E HN 0.264 nan 8.360 nan 0.000 0.458 369 F N 1.941 121.734 119.950 -0.262 0.000 2.046 369 F HA -0.250 4.277 4.527 -0.000 0.000 0.297 369 F C 2.287 177.913 175.800 -0.291 0.000 1.123 369 F CA 1.750 59.507 58.000 -0.406 0.000 1.199 369 F CB -0.657 37.789 39.000 -0.924 0.000 0.972 369 F HN -0.063 nan 8.300 nan 0.000 0.474 370 V N -1.398 118.250 119.914 -0.444 0.000 2.594 370 V HA -0.238 3.882 4.120 -0.000 0.000 0.253 370 V C 2.446 178.412 176.094 -0.213 0.000 1.069 370 V CA 1.763 63.802 62.300 -0.435 0.000 1.082 370 V CB -1.864 29.866 31.823 -0.154 0.000 0.680 370 V HN 0.640 nan 8.190 nan 0.000 0.469 371 C N -0.218 118.989 119.300 -0.155 0.000 2.457 371 C HA 0.114 4.574 4.460 -0.000 0.000 0.278 371 C C 2.563 177.571 174.990 0.029 0.000 1.309 371 C CA 0.932 59.939 59.018 -0.019 0.000 1.735 371 C CB -1.188 26.524 27.740 -0.047 0.000 1.992 371 C HN 0.649 nan 8.230 nan 0.000 0.493 372 L N 0.406 121.572 121.223 -0.094 0.000 2.093 372 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 372 L C 2.717 179.523 176.870 -0.107 0.000 1.085 372 L CA 1.491 56.281 54.840 -0.084 0.000 0.755 372 L CB -0.626 41.371 42.059 -0.104 0.000 0.904 372 L HN 0.336 nan 8.230 nan 0.000 0.435 373 K N -0.427 119.808 120.400 -0.275 0.000 2.009 373 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 373 K C 2.075 178.760 176.600 0.141 0.000 1.049 373 K CA 1.799 57.939 56.287 -0.246 0.000 0.929 373 K CB -0.316 31.809 32.500 -0.624 0.000 0.714 373 K HN 0.048 nan 8.250 nan 0.000 0.440 374 F N 1.827 121.858 119.950 0.135 0.000 2.095 374 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 374 F C 1.816 177.780 175.800 0.273 0.000 1.104 374 F CA 1.393 59.570 58.000 0.294 0.000 1.232 374 F CB -0.287 38.832 39.000 0.198 0.000 0.987 374 F HN -0.062 nan 8.300 nan 0.000 0.475 375 L N -0.205 121.118 121.223 0.167 0.000 2.012 375 L HA -0.284 4.056 4.340 -0.000 0.000 0.210 375 L C 2.509 179.398 176.870 0.032 0.000 1.073 375 L CA 1.668 56.551 54.840 0.071 0.000 0.748 375 L CB -0.749 41.359 42.059 0.081 0.000 0.891 375 L HN 0.182 nan 8.230 nan 0.000 0.431 376 I N -0.749 119.833 120.570 0.020 0.000 2.127 376 I HA -0.336 3.834 4.170 -0.000 0.000 0.241 376 I C 2.514 178.622 176.117 -0.016 0.000 1.075 376 I CA 1.061 62.357 61.300 -0.006 0.000 1.334 376 I CB -0.311 37.675 38.000 -0.025 0.000 1.040 376 I HN 0.222 nan 8.210 nan 0.000 0.405 377 L N 0.729 121.948 121.223 -0.006 0.000 2.021 377 L HA -0.226 4.114 4.340 -0.000 0.000 0.215 377 L C 1.389 178.078 176.870 -0.302 0.000 1.074 377 L CA 2.088 56.848 54.840 -0.133 0.000 0.760 377 L CB -0.700 41.269 42.059 -0.151 0.000 0.889 377 L HN 0.099 nan 8.230 nan 0.000 0.433 378 F N -0.759 119.060 119.950 -0.218 0.000 2.898 378 F HA 0.196 4.722 4.527 -0.000 0.000 0.290 378 F C 1.872 177.615 175.800 -0.095 0.000 1.195 378 F CA 0.368 58.263 58.000 -0.174 0.000 1.387 378 F CB -0.665 38.148 39.000 -0.312 0.000 0.976 378 F HN 0.180 nan 8.300 nan 0.000 0.510 379 S N -0.687 115.035 115.700 0.036 0.000 2.593 379 S HA 0.101 4.571 4.470 -0.000 0.000 0.217 379 S C 0.413 175.031 174.600 0.029 0.000 0.966 379 S CA -0.227 57.991 58.200 0.030 0.000 0.914 379 S CB -0.240 62.960 63.200 -0.001 0.000 0.776 379 S HN 0.226 nan 8.310 nan 0.000 0.523 380 L N 3.131 124.374 121.223 0.034 0.000 2.367 380 L HA 0.434 4.774 4.340 -0.000 0.000 0.275 380 L C -0.144 176.788 176.870 0.104 0.000 1.129 380 L CA -0.194 54.675 54.840 0.048 0.000 0.839 380 L CB 0.466 42.547 42.059 0.038 0.000 1.133 380 L HN 0.095 nan 8.230 nan 0.000 0.453 381 D N 2.411 122.913 120.400 0.170 0.000 2.487 381 D HA -0.042 4.597 4.640 -0.000 0.000 0.243 381 D C 1.330 177.694 176.300 0.108 0.000 1.154 381 D CA 0.591 54.689 54.000 0.163 0.000 0.876 381 D CB 0.976 41.926 40.800 0.251 0.000 1.161 381 D HN 0.445 nan 8.370 nan 0.000 0.478 382 V N 2.389 122.272 119.914 -0.052 0.000 2.982 382 V HA -0.229 3.891 4.120 -0.000 0.000 0.265 382 V C 1.829 177.615 176.094 -0.513 0.000 1.122 382 V CA 1.888 64.051 62.300 -0.228 0.000 1.143 382 V CB -1.039 30.601 31.823 -0.305 0.000 0.726 382 V HN 0.706 nan 8.190 nan 0.000 0.507 383 K N -0.646 119.522 120.400 -0.386 0.000 2.432 383 K HA 0.055 4.375 4.320 -0.000 0.000 0.196 383 K C 1.428 177.859 176.600 -0.283 0.000 1.038 383 K CA 1.152 57.223 56.287 -0.361 0.000 0.986 383 K CB -0.379 31.929 32.500 -0.320 0.000 0.782 383 K HN 0.443 nan 8.250 nan 0.000 0.485 384 F N 1.484 121.402 119.950 -0.054 0.000 2.765 384 F HA 0.318 4.845 4.527 -0.000 0.000 0.302 384 F C 0.555 176.363 175.800 0.013 0.000 1.111 384 F CA -0.196 57.802 58.000 -0.003 0.000 1.359 384 F CB 0.224 39.223 39.000 -0.002 0.000 1.097 384 F HN -0.114 nan 8.300 nan 0.000 0.577 385 L N -0.944 120.358 121.223 0.133 0.000 2.298 385 L HA 0.372 4.712 4.340 -0.000 0.000 0.268 385 L C 0.771 177.747 176.870 0.177 0.000 1.010 385 L CA -0.830 54.088 54.840 0.129 0.000 0.812 385 L CB 0.967 43.084 42.059 0.097 0.000 1.331 385 L HN -0.214 nan 8.230 nan 0.000 0.450 386 N N 0.032 118.818 118.700 0.144 0.000 2.176 386 N HA -0.068 4.672 4.740 -0.000 0.000 0.187 386 N C 0.330 175.935 175.510 0.159 0.000 1.043 386 N CA 0.694 53.817 53.050 0.123 0.000 0.851 386 N CB -0.224 38.300 38.487 0.062 0.000 1.018 386 N HN 0.555 nan 8.380 nan 0.000 0.436 387 N N 0.817 119.598 118.700 0.136 0.000 2.442 387 N HA -0.032 4.708 4.740 -0.000 0.000 0.265 387 N C -0.103 175.572 175.510 0.274 0.000 1.138 387 N CA -0.089 53.047 53.050 0.143 0.000 0.956 387 N CB 0.551 39.085 38.487 0.078 0.000 1.067 387 N HN 0.173 nan 8.380 nan 0.000 0.474 388 H N 1.786 120.873 119.070 0.029 0.000 2.399 388 H HA -0.033 4.523 4.556 -0.000 0.000 0.300 388 H C 2.110 177.462 175.328 0.041 0.000 1.048 388 H CA 0.953 57.023 56.048 0.036 0.000 1.370 388 H CB -0.443 29.332 29.762 0.022 0.000 1.428 388 H HN 0.634 nan 8.280 nan 0.000 0.534 389 S N 0.347 116.148 115.700 0.169 0.000 2.377 389 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 389 S C 2.147 176.793 174.600 0.077 0.000 1.042 389 S CA 1.710 59.969 58.200 0.098 0.000 1.086 389 S CB -0.533 62.704 63.200 0.062 0.000 0.995 389 S HN 0.327 nan 8.310 nan 0.000 0.428 390 L N 0.780 122.049 121.223 0.077 0.000 2.056 390 L HA -0.044 4.295 4.340 -0.000 0.000 0.207 390 L C 2.603 179.515 176.870 0.070 0.000 1.078 390 L CA 1.017 55.897 54.840 0.066 0.000 0.749 390 L CB -0.509 41.594 42.059 0.073 0.000 0.901 390 L HN 0.253 nan 8.230 nan 0.000 0.433 391 V N -0.230 119.759 119.914 0.124 0.000 2.307 391 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 391 V C 2.539 178.683 176.094 0.083 0.000 1.045 391 V CA 1.753 64.161 62.300 0.180 0.000 1.024 391 V CB -0.438 31.531 31.823 0.243 0.000 0.651 391 V HN 0.343 nan 8.190 nan 0.000 0.449 392 K N 0.698 121.139 120.400 0.070 0.000 2.063 392 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 392 K C 1.814 178.429 176.600 0.025 0.000 1.048 392 K CA 2.118 58.432 56.287 0.046 0.000 0.928 392 K CB -0.608 31.923 32.500 0.051 0.000 0.713 392 K HN 0.507 nan 8.250 nan 0.000 0.442 393 D N -0.597 119.814 120.400 0.018 0.000 2.084 393 D HA -0.072 4.568 4.640 -0.000 0.000 0.196 393 D C 1.686 177.973 176.300 -0.022 0.000 0.985 393 D CA 1.679 55.682 54.000 0.004 0.000 0.826 393 D CB -0.353 40.451 40.800 0.007 0.000 0.978 393 D HN 0.248 nan 8.370 nan 0.000 0.456 394 A N 0.297 123.068 122.820 -0.081 0.000 1.903 394 A HA -0.344 3.975 4.320 -0.000 0.000 0.219 394 A C 2.174 179.691 177.584 -0.112 0.000 1.191 394 A CA 2.392 54.323 52.037 -0.178 0.000 0.638 394 A CB -1.010 17.615 19.000 -0.626 0.000 0.823 394 A HN 0.431 nan 8.150 nan 0.000 0.451 395 Q N -0.823 118.920 119.800 -0.095 0.000 2.077 395 Q HA -0.254 4.085 4.340 -0.000 0.000 0.206 395 Q C 2.095 178.120 176.000 0.043 0.000 0.989 395 Q CA 1.976 57.777 55.803 -0.004 0.000 0.853 395 Q CB -0.271 28.488 28.738 0.036 0.000 0.907 395 Q HN 0.814 nan 8.270 nan 0.000 0.418 396 E N 0.531 120.751 120.200 0.033 0.000 2.110 396 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 396 E C 1.930 178.558 176.600 0.046 0.000 0.988 396 E CA 1.022 57.448 56.400 0.043 0.000 0.804 396 E CB 0.050 29.768 29.700 0.030 0.000 0.745 396 E HN 0.309 nan 8.360 nan 0.000 0.458 397 K N 0.679 121.102 120.400 0.038 0.000 2.057 397 K HA -0.047 4.273 4.320 -0.000 0.000 0.206 397 K C 2.283 178.921 176.600 0.064 0.000 1.050 397 K CA 1.160 57.467 56.287 0.034 0.000 0.935 397 K CB -0.174 32.334 32.500 0.013 0.000 0.715 397 K HN 0.026 nan 8.250 nan 0.000 0.439 398 A N 2.498 125.395 122.820 0.129 0.000 1.898 398 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 398 A C 1.997 179.682 177.584 0.167 0.000 1.181 398 A CA 1.295 53.446 52.037 0.190 0.000 0.620 398 A CB -0.478 18.752 19.000 0.383 0.000 0.819 398 A HN 0.260 nan 8.150 nan 0.000 0.442 399 N N 0.334 119.132 118.700 0.163 0.000 2.166 399 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 399 N C 1.950 177.540 175.510 0.133 0.000 1.019 399 N CA 1.436 54.619 53.050 0.221 0.000 0.856 399 N CB -0.309 38.306 38.487 0.213 0.000 0.993 399 N HN 0.482 nan 8.380 nan 0.000 0.426 400 A N 1.131 123.982 122.820 0.052 0.000 1.898 400 A HA 0.061 4.381 4.320 -0.000 0.000 0.216 400 A C 2.403 179.985 177.584 -0.004 0.000 1.181 400 A CA 1.675 53.699 52.037 -0.021 0.000 0.620 400 A CB -0.685 18.308 19.000 -0.011 0.000 0.819 400 A HN 0.314 nan 8.150 nan 0.000 0.442 401 A N -0.493 122.352 122.820 0.041 0.000 1.902 401 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 401 A C 2.132 179.782 177.584 0.110 0.000 1.181 401 A CA 1.796 53.866 52.037 0.055 0.000 0.623 401 A CB -0.629 18.387 19.000 0.026 0.000 0.818 401 A HN 0.610 nan 8.150 nan 0.000 0.443 402 L N -0.770 120.546 121.223 0.155 0.000 2.046 402 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 402 L C 2.272 179.310 176.870 0.280 0.000 1.077 402 L CA 2.013 57.008 54.840 0.259 0.000 0.747 402 L CB -0.688 41.582 42.059 0.352 0.000 0.896 402 L HN 0.391 nan 8.230 nan 0.000 0.432 403 L N -0.157 121.063 121.223 -0.005 0.000 1.989 403 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 403 L C 2.223 179.041 176.870 -0.087 0.000 1.071 403 L CA 2.445 57.044 54.840 -0.400 0.000 0.749 403 L CB -1.127 40.388 42.059 -0.906 0.000 0.890 403 L HN 0.506 nan 8.230 nan 0.000 0.431 404 D N -2.015 118.365 120.400 -0.032 0.000 2.144 404 D HA -0.309 4.331 4.640 -0.000 0.000 0.199 404 D C 2.155 178.523 176.300 0.113 0.000 0.984 404 D CA 1.587 55.601 54.000 0.023 0.000 0.834 404 D CB -0.360 40.456 40.800 0.028 0.000 0.955 404 D HN 0.550 nan 8.370 nan 0.000 0.465 405 Y N 0.608 120.945 120.300 0.062 0.000 2.200 405 Y HA -0.163 4.387 4.550 -0.000 0.000 0.290 405 Y C 2.476 178.491 175.900 0.192 0.000 1.137 405 Y CA 2.546 60.706 58.100 0.101 0.000 1.163 405 Y CB -0.711 37.757 38.460 0.012 0.000 0.988 405 Y HN 0.133 nan 8.280 nan 0.000 0.518 406 T N -1.429 113.291 114.554 0.278 0.000 2.821 406 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 406 T C 1.944 176.736 174.700 0.153 0.000 1.046 406 T CA 1.554 63.820 62.100 0.277 0.000 1.139 406 T CB -0.837 68.217 68.868 0.310 0.000 0.871 406 T HN 0.407 nan 8.240 nan 0.000 0.454 407 L N 1.809 123.076 121.223 0.073 0.000 2.056 407 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 407 L C 3.276 180.117 176.870 -0.049 0.000 1.078 407 L CA 1.637 56.482 54.840 0.008 0.000 0.749 407 L CB -0.664 41.383 42.059 -0.020 0.000 0.901 407 L HN 0.508 nan 8.230 nan 0.000 0.433 408 S N -1.665 114.002 115.700 -0.055 0.000 2.395 408 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 408 S C 1.658 176.083 174.600 -0.292 0.000 1.027 408 S CA 0.810 58.929 58.200 -0.135 0.000 0.965 408 S CB -0.385 62.772 63.200 -0.072 0.000 0.812 408 S HN 0.464 nan 8.310 nan 0.000 0.482 409 H N -0.882 117.928 119.070 -0.434 0.000 2.648 409 H HA 0.383 4.939 4.556 -0.000 0.000 0.265 409 H C -0.518 174.328 175.328 -0.802 0.000 0.961 409 H CA 0.266 55.922 56.048 -0.653 0.000 1.185 409 H CB 0.255 29.412 29.762 -1.007 0.000 1.449 409 H HN 0.494 nan 8.280 nan 0.000 0.523 410 Y N -0.785 119.475 120.300 -0.066 0.000 2.501 410 Y HA 0.258 4.808 4.550 -0.000 0.000 0.331 410 Y C -2.021 173.837 175.900 -0.071 0.000 0.950 410 Y CA -1.928 56.156 58.100 -0.027 0.000 1.120 410 Y CB 1.179 39.655 38.460 0.025 0.000 1.154 410 Y HN 0.101 nan 8.280 nan 0.000 0.630 411 P HA -0.133 nan 4.420 nan 0.000 0.220 411 P C 0.782 177.910 177.300 -0.286 0.000 1.148 411 P CA 1.664 64.609 63.100 -0.257 0.000 0.803 411 P CB 0.258 31.678 31.700 -0.465 0.000 0.782 412 H N -1.846 117.258 119.070 0.057 0.000 2.519 412 H HA 0.327 4.883 4.556 -0.000 0.000 0.289 412 H C 1.126 176.495 175.328 0.068 0.000 1.040 412 H CA 0.287 56.365 56.048 0.050 0.000 1.165 412 H CB 0.076 29.858 29.762 0.035 0.000 1.462 412 H HN 0.123 nan 8.280 nan 0.000 0.555 413 S N -0.986 114.802 115.700 0.147 0.000 2.468 413 S HA 0.194 4.664 4.470 -0.000 0.000 0.226 413 S C 2.000 176.650 174.600 0.085 0.000 1.051 413 S CA 0.659 58.929 58.200 0.117 0.000 0.943 413 S CB 0.861 64.131 63.200 0.117 0.000 0.810 413 S HN 0.673 nan 8.310 nan 0.000 0.509 414 G N 2.341 111.188 108.800 0.078 0.000 3.079 414 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.214 414 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.214 414 G C 0.016 174.960 174.900 0.074 0.000 1.335 414 G CA 0.377 45.516 45.100 0.065 0.000 0.822 414 G HN 0.570 nan 8.290 nan 0.000 0.545 415 D N 0.399 120.845 120.400 0.077 0.000 2.740 415 D HA 0.222 4.862 4.640 -0.000 0.000 0.301 415 D C 1.256 177.612 176.300 0.093 0.000 1.408 415 D CA 0.077 54.134 54.000 0.095 0.000 0.808 415 D CB 0.884 41.727 40.800 0.071 0.000 1.128 415 D HN 0.486 nan 8.370 nan 0.000 0.465 416 K N 0.486 120.943 120.400 0.095 0.000 2.074 416 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 416 K C 1.736 178.392 176.600 0.093 0.000 1.048 416 K CA 1.142 57.467 56.287 0.063 0.000 0.926 416 K CB -0.185 32.341 32.500 0.043 0.000 0.713 416 K HN 0.074 nan 8.250 nan 0.000 0.444 417 F N 2.039 122.010 119.950 0.034 0.000 2.065 417 F HA -0.264 4.262 4.527 -0.000 0.000 0.298 417 F C 2.114 177.932 175.800 0.029 0.000 1.112 417 F CA 1.893 59.918 58.000 0.041 0.000 1.212 417 F CB -0.333 38.697 39.000 0.050 0.000 0.975 417 F HN 0.143 nan 8.300 nan 0.000 0.476 418 Q N -0.323 119.425 119.800 -0.087 0.000 2.079 418 Q HA -0.232 4.108 4.340 -0.000 0.000 0.200 418 Q C 2.262 178.164 176.000 -0.164 0.000 0.974 418 Q CA 1.829 57.524 55.803 -0.179 0.000 0.840 418 Q CB -0.355 28.383 28.738 -0.000 0.000 0.898 418 Q HN 0.600 nan 8.270 nan 0.000 0.430 419 Q N 0.235 119.985 119.800 -0.084 0.000 2.170 419 Q HA -0.116 4.224 4.340 -0.000 0.000 0.203 419 Q C 2.106 178.053 176.000 -0.089 0.000 0.976 419 Q CA 0.894 56.658 55.803 -0.065 0.000 0.858 419 Q CB 0.005 28.724 28.738 -0.031 0.000 0.907 419 Q HN 0.398 nan 8.270 nan 0.000 0.433 420 L N 0.122 121.273 121.223 -0.120 0.000 2.056 420 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 420 L C 2.248 179.024 176.870 -0.157 0.000 1.078 420 L CA 0.847 55.617 54.840 -0.116 0.000 0.749 420 L CB -0.348 41.656 42.059 -0.093 0.000 0.901 420 L HN 0.279 nan 8.230 nan 0.000 0.433 421 L N -0.521 120.538 121.223 -0.273 0.000 2.083 421 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 421 L C 2.551 179.336 176.870 -0.142 0.000 1.083 421 L CA 1.052 55.746 54.840 -0.244 0.000 0.752 421 L CB -0.373 41.460 42.059 -0.376 0.000 0.899 421 L HN 0.331 nan 8.230 nan 0.000 0.433 422 L N -0.686 120.462 121.223 -0.124 0.000 2.083 422 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 422 L C 2.694 179.529 176.870 -0.057 0.000 1.083 422 L CA 1.215 56.009 54.840 -0.076 0.000 0.752 422 L CB -0.095 41.927 42.059 -0.061 0.000 0.899 422 L HN 0.262 nan 8.230 nan 0.000 0.433 423 S N 0.106 115.772 115.700 -0.057 0.000 2.387 423 S HA -0.205 4.265 4.470 -0.000 0.000 0.230 423 S C 1.842 176.421 174.600 -0.035 0.000 1.035 423 S CA 1.247 59.425 58.200 -0.037 0.000 1.014 423 S CB -0.298 62.886 63.200 -0.027 0.000 0.836 423 S HN 0.388 nan 8.310 nan 0.000 0.466 424 L N 1.048 122.242 121.223 -0.048 0.000 2.191 424 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 424 L C 2.207 179.051 176.870 -0.045 0.000 1.103 424 L CA 0.666 55.478 54.840 -0.046 0.000 0.769 424 L CB -0.715 41.312 42.059 -0.053 0.000 0.908 424 L HN 0.229 nan 8.230 nan 0.000 0.438 425 V N -0.075 119.812 119.914 -0.045 0.000 2.307 425 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 425 V C 2.495 178.566 176.094 -0.038 0.000 1.045 425 V CA 1.995 64.272 62.300 -0.039 0.000 1.024 425 V CB -0.417 31.386 31.823 -0.035 0.000 0.651 425 V HN 0.418 nan 8.190 nan 0.000 0.449 426 E N 0.449 120.629 120.200 -0.034 0.000 2.106 426 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 426 E C 2.017 178.595 176.600 -0.036 0.000 0.984 426 E CA 1.342 57.723 56.400 -0.032 0.000 0.806 426 E CB -0.379 29.307 29.700 -0.024 0.000 0.750 426 E HN 0.317 nan 8.360 nan 0.000 0.458 427 V N 0.764 120.658 119.914 -0.034 0.000 2.282 427 V HA -0.299 3.821 4.120 -0.000 0.000 0.249 427 V C 2.613 178.667 176.094 -0.068 0.000 1.057 427 V CA 2.333 64.609 62.300 -0.040 0.000 1.032 427 V CB -0.554 31.250 31.823 -0.032 0.000 0.645 427 V HN 0.288 nan 8.190 nan 0.000 0.447 428 R N -0.232 120.227 120.500 -0.069 0.000 2.096 428 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 428 R C 2.285 178.536 176.300 -0.083 0.000 1.127 428 R CA 1.560 57.609 56.100 -0.086 0.000 0.968 428 R CB -0.446 29.812 30.300 -0.071 0.000 0.861 428 R HN 0.519 nan 8.270 nan 0.000 0.440 429 A N 0.770 123.553 122.820 -0.062 0.000 1.873 429 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 429 A C 2.144 179.689 177.584 -0.066 0.000 1.186 429 A CA 1.158 53.163 52.037 -0.055 0.000 0.616 429 A CB -0.571 18.404 19.000 -0.041 0.000 0.823 429 A HN 0.325 nan 8.150 nan 0.000 0.442 430 L N -0.487 120.695 121.223 -0.069 0.000 2.042 430 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 430 L C 2.951 179.754 176.870 -0.111 0.000 1.076 430 L CA 1.613 56.404 54.840 -0.080 0.000 0.749 430 L CB -0.492 41.527 42.059 -0.067 0.000 0.893 430 L HN 0.532 nan 8.230 nan 0.000 0.432 431 S N -0.463 115.156 115.700 -0.136 0.000 2.370 431 S HA -0.220 4.250 4.470 -0.000 0.000 0.226 431 S C 2.089 176.565 174.600 -0.205 0.000 1.033 431 S CA 1.315 59.389 58.200 -0.209 0.000 1.011 431 S CB -0.025 63.032 63.200 -0.238 0.000 0.852 431 S HN 0.236 nan 8.310 nan 0.000 0.457 432 M N 0.904 120.422 119.600 -0.136 0.000 2.156 432 M HA 0.007 4.487 4.480 -0.000 0.000 0.264 432 M C 2.297 178.566 176.300 -0.052 0.000 1.067 432 M CA 1.347 56.594 55.300 -0.087 0.000 1.131 432 M CB -1.497 31.074 32.600 -0.048 0.000 1.368 432 M HN 0.476 nan 8.290 nan 0.000 0.416 433 Q N -0.342 119.425 119.800 -0.055 0.000 2.167 433 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 433 Q C 2.166 178.147 176.000 -0.032 0.000 0.970 433 Q CA 1.493 57.274 55.803 -0.036 0.000 0.855 433 Q CB -0.155 28.553 28.738 -0.050 0.000 0.911 433 Q HN 0.550 nan 8.270 nan 0.000 0.438 434 A N 1.394 124.167 122.820 -0.079 0.000 1.902 434 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 434 A C 1.898 179.456 177.584 -0.043 0.000 1.181 434 A CA 1.459 53.459 52.037 -0.063 0.000 0.623 434 A CB -0.268 18.650 19.000 -0.138 0.000 0.818 434 A HN 0.167 nan 8.150 nan 0.000 0.443 435 K N -0.355 119.952 120.400 -0.155 0.000 2.057 435 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 435 K C 1.985 178.396 176.600 -0.314 0.000 1.049 435 K CA 1.596 57.697 56.287 -0.311 0.000 0.931 435 K CB -0.177 32.138 32.500 -0.307 0.000 0.714 435 K HN 0.635 nan 8.250 nan 0.000 0.440 436 E N -0.130 120.079 120.200 0.015 0.000 2.077 436 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 436 E C 1.881 178.598 176.600 0.195 0.000 0.989 436 E CA 1.340 57.879 56.400 0.232 0.000 0.800 436 E CB -0.234 29.566 29.700 0.166 0.000 0.746 436 E HN 0.341 nan 8.360 nan 0.000 0.452 437 Y N 1.555 121.833 120.300 -0.037 0.000 2.165 437 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 437 Y C 1.881 177.785 175.900 0.007 0.000 1.155 437 Y CA 1.446 59.519 58.100 -0.046 0.000 1.164 437 Y CB -0.216 38.212 38.460 -0.052 0.000 0.978 437 Y HN -0.055 nan 8.280 nan 0.000 0.513 438 L N -1.314 119.823 121.223 -0.144 0.000 2.072 438 L HA -0.227 4.113 4.340 -0.000 0.000 0.205 438 L C 2.268 179.043 176.870 -0.159 0.000 1.079 438 L CA 1.397 56.111 54.840 -0.210 0.000 0.752 438 L CB -0.846 41.153 42.059 -0.099 0.000 0.906 438 L HN 0.265 nan 8.230 nan 0.000 0.436 439 Y N -0.647 119.646 120.300 -0.012 0.000 2.207 439 Y HA -0.299 4.251 4.550 -0.000 0.000 0.287 439 Y C 2.513 178.248 175.900 -0.275 0.000 1.156 439 Y CA 1.020 59.085 58.100 -0.059 0.000 1.182 439 Y CB -0.327 38.142 38.460 0.015 0.000 0.979 439 Y HN 0.232 nan 8.280 nan 0.000 0.521 440 H N -0.773 118.159 119.070 -0.230 0.000 2.563 440 H HA -0.040 4.516 4.556 -0.000 0.000 0.272 440 H C 1.670 176.537 175.328 -0.768 0.000 1.005 440 H CA 0.614 56.349 56.048 -0.521 0.000 1.171 440 H CB 0.060 29.673 29.762 -0.248 0.000 1.351 440 H HN 0.009 nan 8.280 nan 0.000 0.602 441 K N -0.260 119.847 120.400 -0.489 0.000 2.305 441 K HA 0.013 4.333 4.320 -0.000 0.000 0.199 441 K C -0.283 176.168 176.600 -0.248 0.000 1.047 441 K CA 0.290 56.321 56.287 -0.426 0.000 0.976 441 K CB -0.165 32.075 32.500 -0.434 0.000 0.765 441 K HN 0.474 nan 8.250 nan 0.000 0.474 442 H N -0.715 118.318 119.070 -0.063 0.000 2.748 442 H HA -0.153 4.403 4.556 -0.000 0.000 0.322 442 H C -0.870 174.438 175.328 -0.033 0.000 1.208 442 H CA 0.010 56.032 56.048 -0.043 0.000 1.151 442 H CB -2.105 27.620 29.762 -0.062 0.000 1.505 442 H HN 0.036 nan 8.280 nan 0.000 0.429 443 L N 0.615 121.876 121.223 0.062 0.000 2.439 443 L HA 0.260 4.600 4.340 -0.000 0.000 0.269 443 L C 1.516 178.418 176.870 0.053 0.000 1.179 443 L CA 0.454 55.323 54.840 0.049 0.000 0.828 443 L CB 0.695 42.787 42.059 0.054 0.000 1.106 443 L HN 0.450 nan 8.230 nan 0.000 0.467 444 G N 1.484 110.308 108.800 0.040 0.000 2.448 444 G HA2 0.112 4.071 3.960 -0.000 0.000 0.285 444 G HA3 0.112 4.071 3.960 -0.000 0.000 0.285 444 G C -0.423 174.492 174.900 0.026 0.000 1.176 444 G CA -0.515 44.602 45.100 0.030 0.000 0.852 444 G HN 0.760 nan 8.290 nan 0.000 0.530 445 N N -0.006 118.705 118.700 0.019 0.000 2.444 445 N HA 0.081 4.821 4.740 -0.000 0.000 0.255 445 N C -0.311 175.205 175.510 0.011 0.000 1.255 445 N CA 0.037 53.095 53.050 0.013 0.000 0.933 445 N CB 0.731 39.223 38.487 0.009 0.000 1.143 445 N HN 0.486 nan 8.380 nan 0.000 0.453 446 E N 1.441 121.645 120.200 0.007 0.000 2.191 446 E HA 0.099 4.449 4.350 -0.000 0.000 0.274 446 E C 0.657 177.260 176.600 0.005 0.000 0.948 446 E CA -0.644 55.760 56.400 0.007 0.000 0.802 446 E CB 1.583 31.287 29.700 0.007 0.000 1.137 446 E HN 0.555 nan 8.360 nan 0.000 0.397 447 M N 0.882 120.485 119.600 0.006 0.000 2.126 447 M HA 0.002 4.482 4.480 -0.000 0.000 0.259 447 M C -1.245 175.057 176.300 0.003 0.000 1.073 447 M CA 1.311 56.614 55.300 0.004 0.000 1.103 447 M CB -2.344 30.259 32.600 0.005 0.000 1.284 447 M HN 0.258 nan 8.290 nan 0.000 0.420 448 P HA 0.452 nan 4.420 nan 0.000 0.301 448 P C -0.892 176.409 177.300 0.003 0.000 1.338 448 P CA -0.510 62.592 63.100 0.003 0.000 0.834 448 P CB 1.072 32.774 31.700 0.003 0.000 0.967 449 R N 1.759 122.260 120.500 0.001 0.000 2.585 449 R HA 0.025 4.365 4.340 -0.000 0.000 0.275 449 R C 0.969 177.270 176.300 0.001 0.000 1.018 449 R CA 0.556 56.655 56.100 -0.000 0.000 1.072 449 R CB 0.194 30.491 30.300 -0.004 0.000 0.953 449 R HN 0.623 nan 8.270 nan 0.000 0.419 450 N N 0.735 119.437 118.700 0.002 0.000 2.325 450 N HA -0.056 4.684 4.740 -0.000 0.000 0.220 450 N C -0.439 175.073 175.510 0.003 0.000 1.176 450 N CA -0.127 52.925 53.050 0.004 0.000 0.861 450 N CB 0.567 39.058 38.487 0.007 0.000 1.230 450 N HN 0.382 nan 8.380 nan 0.000 0.479 451 N N 2.014 120.713 118.700 -0.001 0.000 2.476 451 N HA 0.077 4.817 4.740 -0.000 0.000 0.257 451 N C 0.641 176.140 175.510 -0.019 0.000 0.970 451 N CA -0.240 52.807 53.050 -0.005 0.000 0.938 451 N CB 1.738 40.221 38.487 -0.006 0.000 1.144 451 N HN 0.157 nan 8.380 nan 0.000 0.500 452 L N 5.336 126.559 121.223 0.001 0.000 2.012 452 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 452 L C 1.960 178.769 176.870 -0.101 0.000 1.073 452 L CA 1.720 56.564 54.840 0.006 0.000 0.748 452 L CB -0.393 41.733 42.059 0.112 0.000 0.891 452 L HN 0.649 nan 8.230 nan 0.000 0.431 453 L N -1.197 119.946 121.223 -0.132 0.000 2.083 453 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 453 L C 2.505 179.158 176.870 -0.361 0.000 1.083 453 L CA 0.833 55.452 54.840 -0.369 0.000 0.752 453 L CB -0.599 41.329 42.059 -0.219 0.000 0.899 453 L HN 0.298 nan 8.230 nan 0.000 0.433 454 I N 0.230 120.699 120.570 -0.168 0.000 2.151 454 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 454 I C 2.538 178.576 176.117 -0.132 0.000 1.080 454 I CA 1.654 62.890 61.300 -0.107 0.000 1.339 454 I CB -1.131 36.846 38.000 -0.039 0.000 1.039 454 I HN 0.439 nan 8.210 nan 0.000 0.409 455 E N 0.619 120.737 120.200 -0.137 0.000 2.058 455 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 455 E C 2.317 178.792 176.600 -0.208 0.000 0.997 455 E CA 1.525 57.850 56.400 -0.125 0.000 0.801 455 E CB 0.058 29.704 29.700 -0.089 0.000 0.746 455 E HN 0.221 nan 8.360 nan 0.000 0.450 456 M N 0.256 119.604 119.600 -0.420 0.000 2.108 456 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 456 M C 2.471 178.480 176.300 -0.485 0.000 1.066 456 M CA 1.009 55.882 55.300 -0.711 0.000 1.107 456 M CB -1.059 30.541 32.600 -1.666 0.000 1.356 456 M HN 0.262 nan 8.290 nan 0.000 0.406 457 L N 0.507 121.496 121.223 -0.390 0.000 2.093 457 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 457 L C 2.170 179.142 176.870 0.170 0.000 1.085 457 L CA 1.849 56.689 54.840 0.001 0.000 0.755 457 L CB -0.500 41.548 42.059 -0.018 0.000 0.904 457 L HN 0.367 nan 8.230 nan 0.000 0.435 458 Q N -0.430 119.409 119.800 0.066 0.000 2.425 458 Q HA 0.271 4.611 4.340 -0.000 0.000 0.204 458 Q C 0.667 176.699 176.000 0.053 0.000 0.933 458 Q CA 0.223 56.078 55.803 0.086 0.000 0.939 458 Q CB 0.063 28.827 28.738 0.043 0.000 1.044 458 Q HN 0.539 nan 8.270 nan 0.000 0.513 459 A N 2.080 124.917 122.820 0.028 0.000 2.462 459 A HA 0.180 4.500 4.320 -0.000 0.000 0.243 459 A C 0.277 177.894 177.584 0.054 0.000 1.076 459 A CA -0.242 51.808 52.037 0.023 0.000 0.773 459 A CB 0.278 19.273 19.000 -0.008 0.000 1.010 459 A HN 0.212 nan 8.150 nan 0.000 0.493 460 K N 1.173 121.598 120.400 0.040 0.000 2.526 460 K HA 0.613 4.933 4.320 -0.000 0.000 0.256 460 K C -0.025 176.601 176.600 0.043 0.000 1.035 460 K CA -0.831 55.480 56.287 0.041 0.000 1.011 460 K CB 0.256 32.773 32.500 0.029 0.000 1.343 460 K HN 0.592 nan 8.250 nan 0.000 0.510 461 Q N 0.000 119.825 119.800 0.042 0.000 2.315 461 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 461 Q CA 0.000 55.832 55.803 0.049 0.000 1.022 461 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 461 Q HN 0.000 nan 8.270 nan 0.000 0.481