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 1a52_1_B DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFLSS TLKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHERL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLYDLLLEML 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.624 174.600 0.040 0.000 1.055 305 S CA 0.000 58.223 58.200 0.038 0.000 1.107 305 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 306 L N 1.761 123.003 121.223 0.031 0.000 2.023 306 L HA 0.182 4.522 4.340 -0.000 0.000 0.205 306 L C 2.959 179.841 176.870 0.021 0.000 1.073 306 L CA 1.450 56.301 54.840 0.018 0.000 0.745 306 L CB -1.106 40.959 42.059 0.010 0.000 0.900 306 L HN 0.384 nan 8.230 nan 0.000 0.435 307 A N 1.140 123.979 122.820 0.032 0.000 1.894 307 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 307 A C 2.223 179.809 177.584 0.003 0.000 1.237 307 A CA 2.305 54.351 52.037 0.016 0.000 0.660 307 A CB -1.293 17.723 19.000 0.027 0.000 0.835 307 A HN 0.432 nan 8.150 nan 0.000 0.461 308 L N -0.187 121.049 121.223 0.023 0.000 2.447 308 L HA -0.158 4.181 4.340 -0.000 0.000 0.225 308 L C 2.494 179.365 176.870 0.001 0.000 1.148 308 L CA 1.065 55.910 54.840 0.009 0.000 0.808 308 L CB -0.334 41.746 42.059 0.036 0.000 0.928 308 L HN 0.387 nan 8.230 nan 0.000 0.448 309 S N -0.831 114.870 115.700 0.002 0.000 2.387 309 S HA 0.099 4.569 4.470 -0.000 0.000 0.221 309 S C 0.672 175.262 174.600 -0.017 0.000 1.041 309 S CA -0.336 57.860 58.200 -0.005 0.000 0.959 309 S CB -0.061 63.138 63.200 -0.002 0.000 0.843 309 S HN 0.038 nan 8.310 nan 0.000 0.488 310 L N 3.714 124.925 121.223 -0.020 0.000 2.742 310 L HA -0.066 4.274 4.340 -0.000 0.000 0.297 310 L C 1.300 178.141 176.870 -0.048 0.000 1.238 310 L CA 0.523 55.344 54.840 -0.032 0.000 0.895 310 L CB -0.935 41.104 42.059 -0.034 0.000 1.166 310 L HN 0.376 nan 8.230 nan 0.000 0.494 311 T N 0.092 114.611 114.554 -0.059 0.000 2.770 311 T HA 0.529 4.879 4.350 -0.000 0.000 0.281 311 T C 1.334 175.957 174.700 -0.127 0.000 0.981 311 T CA -0.269 61.778 62.100 -0.089 0.000 0.955 311 T CB 0.730 69.544 68.868 -0.090 0.000 1.060 311 T HN 0.598 nan 8.240 nan 0.000 0.531 312 A N 0.654 123.343 122.820 -0.218 0.000 1.865 312 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 312 A C 1.901 179.353 177.584 -0.221 0.000 1.191 312 A CA 2.140 54.005 52.037 -0.287 0.000 0.623 312 A CB -1.468 17.136 19.000 -0.659 0.000 0.826 312 A HN 0.953 nan 8.150 nan 0.000 0.444 313 D N -0.573 119.689 120.400 -0.230 0.000 2.218 313 D HA -0.140 4.500 4.640 -0.000 0.000 0.204 313 D C 2.162 178.428 176.300 -0.058 0.000 0.976 313 D CA 1.401 55.340 54.000 -0.101 0.000 0.853 313 D CB -0.135 40.626 40.800 -0.065 0.000 0.939 313 D HN 0.647 nan 8.370 nan 0.000 0.481 314 Q N -0.560 119.201 119.800 -0.065 0.000 2.187 314 Q HA -0.016 4.324 4.340 -0.000 0.000 0.199 314 Q C 1.870 177.845 176.000 -0.040 0.000 0.957 314 Q CA 0.541 56.319 55.803 -0.042 0.000 0.857 314 Q CB -0.046 28.668 28.738 -0.039 0.000 0.929 314 Q HN 0.258 nan 8.270 nan 0.000 0.453 315 M N 0.300 119.867 119.600 -0.055 0.000 2.229 315 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 315 M C 1.763 178.040 176.300 -0.039 0.000 1.063 315 M CA 1.269 56.539 55.300 -0.050 0.000 1.114 315 M CB 0.076 32.641 32.600 -0.060 0.000 1.387 315 M HN -0.027 nan 8.290 nan 0.000 0.420 316 V N -1.031 118.863 119.914 -0.033 0.000 2.379 316 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 316 V C 2.273 178.364 176.094 -0.004 0.000 1.044 316 V CA 1.873 64.164 62.300 -0.015 0.000 1.036 316 V CB -0.963 30.860 31.823 0.001 0.000 0.664 316 V HN 0.474 nan 8.190 nan 0.000 0.453 317 S N 0.349 116.047 115.700 -0.003 0.000 2.368 317 S HA -0.162 4.308 4.470 -0.000 0.000 0.225 317 S C 2.262 176.866 174.600 0.007 0.000 1.030 317 S CA 1.412 59.616 58.200 0.007 0.000 0.999 317 S CB -0.534 62.668 63.200 0.005 0.000 0.844 317 S HN 0.634 nan 8.310 nan 0.000 0.459 318 A N 2.000 124.816 122.820 -0.007 0.000 1.849 318 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 318 A C 2.145 179.726 177.584 -0.005 0.000 1.202 318 A CA 1.583 53.612 52.037 -0.013 0.000 0.629 318 A CB -1.070 17.912 19.000 -0.029 0.000 0.834 318 A HN 0.442 nan 8.150 nan 0.000 0.447 319 L N -0.840 120.378 121.223 -0.009 0.000 1.989 319 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 319 L C 2.705 179.612 176.870 0.061 0.000 1.071 319 L CA 1.556 56.407 54.840 0.018 0.000 0.749 319 L CB -0.757 41.300 42.059 -0.004 0.000 0.890 319 L HN 0.402 nan 8.230 nan 0.000 0.431 320 L N -0.329 120.919 121.223 0.042 0.000 2.043 320 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 320 L C 2.134 179.050 176.870 0.077 0.000 1.075 320 L CA 1.283 56.159 54.840 0.061 0.000 0.752 320 L CB -0.617 41.471 42.059 0.049 0.000 0.891 320 L HN 0.299 nan 8.230 nan 0.000 0.432 321 D N -0.208 120.229 120.400 0.062 0.000 2.224 321 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 321 D C 2.173 178.527 176.300 0.090 0.000 0.965 321 D CA 1.159 55.198 54.000 0.064 0.000 0.852 321 D CB -0.016 40.809 40.800 0.043 0.000 0.947 321 D HN 0.298 nan 8.370 nan 0.000 0.494 322 A N 0.769 123.654 122.820 0.108 0.000 2.067 322 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 322 A C 0.947 178.743 177.584 0.353 0.000 1.158 322 A CA 0.454 52.591 52.037 0.167 0.000 0.661 322 A CB -0.197 18.843 19.000 0.065 0.000 0.801 322 A HN -0.017 nan 8.150 nan 0.000 0.452 323 E N 1.614 121.970 120.200 0.261 0.000 2.694 323 E HA 0.030 4.380 4.350 -0.000 0.000 0.250 323 E C -2.052 174.624 176.600 0.127 0.000 0.963 323 E CA -0.787 55.718 56.400 0.175 0.000 0.949 323 E CB 0.122 29.891 29.700 0.115 0.000 0.911 323 E HN 0.453 nan 8.360 nan 0.000 0.500 324 P HA 0.204 nan 4.420 nan 0.000 0.272 324 P C -2.453 174.824 177.300 -0.038 0.000 1.230 324 P CA -1.173 61.945 63.100 0.031 0.000 0.788 324 P CB -0.154 31.545 31.700 -0.002 0.000 0.949 325 P HA 0.237 nan 4.420 nan 0.000 0.272 325 P C -0.079 177.142 177.300 -0.131 0.000 1.223 325 P CA 0.040 63.063 63.100 -0.129 0.000 0.784 325 P CB 0.340 31.904 31.700 -0.227 0.000 0.923 326 I N 2.664 123.191 120.570 -0.073 0.000 2.371 326 I HA 0.158 4.328 4.170 -0.000 0.000 0.290 326 I C 0.323 176.378 176.117 -0.103 0.000 1.028 326 I CA -0.306 60.936 61.300 -0.097 0.000 1.345 326 I CB 0.269 38.202 38.000 -0.111 0.000 1.407 326 I HN 0.110 nan 8.210 nan 0.000 0.501 327 L N 6.376 127.538 121.223 -0.101 0.000 2.375 327 L HA 0.423 4.763 4.340 -0.000 0.000 0.268 327 L C -0.915 175.896 176.870 -0.099 0.000 1.058 327 L CA -0.852 53.985 54.840 -0.005 0.000 0.803 327 L CB 0.829 42.917 42.059 0.049 0.000 1.212 327 L HN 0.352 nan 8.230 nan 0.000 0.451 328 Y N -0.238 120.078 120.300 0.028 0.000 2.387 328 Y HA 0.226 4.776 4.550 -0.000 0.000 0.330 328 Y C 0.624 176.544 175.900 0.033 0.000 1.133 328 Y CA -0.402 57.717 58.100 0.031 0.000 1.152 328 Y CB 1.874 40.362 38.460 0.046 0.000 1.215 328 Y HN 0.447 nan 8.280 nan 0.000 0.466 329 S N 2.570 118.337 115.700 0.112 0.000 2.488 329 S HA 0.082 4.552 4.470 -0.000 0.000 0.278 329 S C -0.128 174.571 174.600 0.165 0.000 1.259 329 S CA -0.790 57.435 58.200 0.041 0.000 1.061 329 S CB 0.065 63.146 63.200 -0.199 0.000 0.910 329 S HN 0.514 nan 8.310 nan 0.000 0.491 330 E N 5.333 125.636 120.200 0.170 0.000 1.979 330 E HA 0.130 4.480 4.350 -0.000 0.000 0.285 330 E C -0.372 176.380 176.600 0.253 0.000 1.188 330 E CA -0.127 56.389 56.400 0.194 0.000 1.214 330 E CB -0.416 29.366 29.700 0.137 0.000 1.210 330 E HN 0.684 nan 8.360 nan 0.000 0.477 331 Y N -1.298 119.057 120.300 0.090 0.000 2.753 331 Y HA 0.603 5.153 4.550 -0.000 0.000 0.324 331 Y C -0.688 175.246 175.900 0.056 0.000 1.147 331 Y CA -2.037 56.112 58.100 0.081 0.000 1.173 331 Y CB 0.817 39.346 38.460 0.116 0.000 1.361 331 Y HN -0.193 nan 8.280 nan 0.000 0.545 332 D N 1.908 122.120 120.400 -0.312 0.000 2.381 332 D HA 0.299 4.939 4.640 -0.000 0.000 0.235 332 D C -2.153 173.608 176.300 -0.897 0.000 1.068 332 D CA -1.366 52.340 54.000 -0.491 0.000 0.832 332 D CB 2.138 42.812 40.800 -0.210 0.000 1.101 332 D HN 0.385 nan 8.370 nan 0.000 0.515 333 P HA -0.054 nan 4.420 nan 0.000 0.226 333 P C 1.251 178.336 177.300 -0.358 0.000 1.153 333 P CA 0.763 63.502 63.100 -0.602 0.000 0.777 333 P CB 0.539 32.053 31.700 -0.311 0.000 0.794 334 T N -0.254 114.131 114.554 -0.283 0.000 2.588 334 T HA -0.076 4.274 4.350 -0.000 0.000 0.261 334 T C 0.897 175.486 174.700 -0.184 0.000 1.069 334 T CA 0.892 62.883 62.100 -0.183 0.000 1.172 334 T CB -0.599 68.189 68.868 -0.134 0.000 0.863 334 T HN 0.133 nan 8.240 nan 0.000 0.408 335 R N 2.553 122.942 120.500 -0.185 0.000 2.538 335 R HA 0.120 4.460 4.340 -0.000 0.000 0.282 335 R C -1.659 174.519 176.300 -0.203 0.000 1.009 335 R CA -1.000 55.016 56.100 -0.140 0.000 1.063 335 R CB -0.052 30.199 30.300 -0.082 0.000 0.945 335 R HN 0.422 nan 8.270 nan 0.000 0.414 336 P HA 0.052 nan 4.420 nan 0.000 0.335 336 P C -0.623 176.616 177.300 -0.102 0.000 1.379 336 P CA 0.322 63.321 63.100 -0.170 0.000 0.794 336 P CB 0.401 32.070 31.700 -0.051 0.000 1.849 337 F N -1.432 118.528 119.950 0.017 0.000 2.617 337 F HA 0.331 4.858 4.527 -0.000 0.000 0.325 337 F C -0.158 175.643 175.800 0.002 0.000 1.179 337 F CA -0.772 57.239 58.000 0.018 0.000 0.965 337 F CB 1.324 40.335 39.000 0.018 0.000 1.232 337 F HN 0.028 nan 8.300 nan 0.000 0.461 338 S N 2.426 118.245 115.700 0.199 0.000 2.532 338 S HA 0.243 4.712 4.470 -0.000 0.000 0.301 338 S C 1.017 175.623 174.600 0.009 0.000 1.083 338 S CA -0.676 57.571 58.200 0.079 0.000 1.025 338 S CB 2.488 65.729 63.200 0.068 0.000 1.056 338 S HN 0.660 nan 8.310 nan 0.000 0.494 339 E N 2.298 122.491 120.200 -0.011 0.000 2.149 339 E HA -0.313 4.037 4.350 -0.000 0.000 0.215 339 E C 1.867 178.447 176.600 -0.033 0.000 1.055 339 E CA 2.155 58.535 56.400 -0.033 0.000 0.870 339 E CB -0.313 29.377 29.700 -0.017 0.000 0.764 339 E HN 0.738 nan 8.360 nan 0.000 0.463 340 A N 0.058 122.872 122.820 -0.010 0.000 1.968 340 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 340 A C 2.366 179.949 177.584 -0.002 0.000 1.169 340 A CA 1.775 53.810 52.037 -0.003 0.000 0.638 340 A CB -0.540 18.465 19.000 0.009 0.000 0.812 340 A HN 0.349 nan 8.150 nan 0.000 0.446 341 S N -0.731 114.978 115.700 0.015 0.000 2.348 341 S HA -0.223 4.247 4.470 -0.000 0.000 0.221 341 S C 2.119 176.702 174.600 -0.029 0.000 1.033 341 S CA 1.877 60.108 58.200 0.052 0.000 1.010 341 S CB -0.406 62.886 63.200 0.154 0.000 0.891 341 S HN 0.582 nan 8.310 nan 0.000 0.442 342 M N 0.456 119.949 119.600 -0.178 0.000 2.059 342 M HA -0.099 4.381 4.480 -0.000 0.000 0.259 342 M C 2.164 178.329 176.300 -0.226 0.000 1.072 342 M CA 1.800 56.864 55.300 -0.393 0.000 1.117 342 M CB -0.280 31.991 32.600 -0.549 0.000 1.320 342 M HN 0.302 nan 8.290 nan 0.000 0.408 343 M N 0.120 119.640 119.600 -0.134 0.000 2.124 343 M HA -0.219 4.261 4.480 -0.000 0.000 0.253 343 M C 2.217 178.493 176.300 -0.041 0.000 1.077 343 M CA 2.191 57.455 55.300 -0.060 0.000 1.085 343 M CB -2.254 30.345 32.600 -0.003 0.000 1.320 343 M HN 0.557 nan 8.290 nan 0.000 0.404 344 G N -0.912 107.873 108.800 -0.025 0.000 2.448 344 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.218 344 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.218 344 G C 1.513 176.411 174.900 -0.003 0.000 1.135 344 G CA 0.321 45.422 45.100 0.001 0.000 0.784 344 G HN 0.367 nan 8.290 nan 0.000 0.543 345 L N 0.458 121.660 121.223 -0.035 0.000 2.044 345 L HA 0.203 4.543 4.340 -0.000 0.000 0.205 345 L C 2.654 179.470 176.870 -0.090 0.000 1.075 345 L CA 1.301 56.119 54.840 -0.038 0.000 0.747 345 L CB -0.546 41.477 42.059 -0.059 0.000 0.903 345 L HN 0.187 nan 8.230 nan 0.000 0.435 346 L N -1.643 119.487 121.223 -0.155 0.000 2.109 346 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 346 L C 2.280 179.143 176.870 -0.013 0.000 1.086 346 L CA 1.315 56.063 54.840 -0.154 0.000 0.760 346 L CB -0.972 40.938 42.059 -0.247 0.000 0.910 346 L HN 0.210 nan 8.230 nan 0.000 0.437 347 T N -0.340 114.215 114.554 0.002 0.000 2.746 347 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 347 T C 1.758 176.483 174.700 0.040 0.000 1.039 347 T CA 1.258 63.382 62.100 0.040 0.000 1.142 347 T CB -0.179 68.711 68.868 0.036 0.000 0.866 347 T HN 0.303 nan 8.240 nan 0.000 0.444 348 N N 1.281 120.000 118.700 0.032 0.000 2.106 348 N HA -0.043 4.697 4.740 -0.000 0.000 0.188 348 N C 1.848 177.391 175.510 0.055 0.000 1.029 348 N CA 0.744 53.818 53.050 0.040 0.000 0.848 348 N CB -0.650 37.865 38.487 0.046 0.000 1.007 348 N HN 0.195 nan 8.380 nan 0.000 0.423 349 L N 1.525 122.781 121.223 0.056 0.000 2.013 349 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 349 L C 2.167 179.097 176.870 0.100 0.000 1.073 349 L CA 1.847 56.733 54.840 0.077 0.000 0.753 349 L CB -1.030 41.070 42.059 0.068 0.000 0.890 349 L HN 0.152 nan 8.230 nan 0.000 0.432 350 A N -0.886 121.998 122.820 0.107 0.000 1.877 350 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 350 A C 1.998 179.633 177.584 0.086 0.000 1.186 350 A CA 1.853 53.972 52.037 0.137 0.000 0.620 350 A CB -0.906 18.205 19.000 0.185 0.000 0.822 350 A HN 0.583 nan 8.150 nan 0.000 0.443 351 D N -0.958 119.464 120.400 0.038 0.000 2.178 351 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 351 D C 2.047 178.355 176.300 0.012 0.000 0.980 351 D CA 1.331 55.325 54.000 -0.011 0.000 0.842 351 D CB -0.218 40.569 40.800 -0.020 0.000 0.948 351 D HN 0.503 nan 8.370 nan 0.000 0.472 352 R N 0.860 121.393 120.500 0.056 0.000 2.075 352 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 352 R C 1.959 178.349 176.300 0.151 0.000 1.114 352 R CA 0.797 56.947 56.100 0.084 0.000 0.972 352 R CB 0.161 30.532 30.300 0.117 0.000 0.869 352 R HN 0.081 nan 8.270 nan 0.000 0.437 353 E N 0.099 120.395 120.200 0.159 0.000 2.204 353 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 353 E C 1.667 178.360 176.600 0.155 0.000 0.989 353 E CA 0.664 57.175 56.400 0.185 0.000 0.824 353 E CB 0.028 29.808 29.700 0.134 0.000 0.756 353 E HN 0.169 nan 8.360 nan 0.000 0.477 354 L N 0.419 121.701 121.223 0.098 0.000 2.027 354 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 354 L C 2.209 179.102 176.870 0.039 0.000 1.074 354 L CA 1.380 56.256 54.840 0.060 0.000 0.745 354 L CB -0.414 41.623 42.059 -0.037 0.000 0.898 354 L HN -0.045 nan 8.230 nan 0.000 0.433 355 V N -0.492 119.411 119.914 -0.019 0.000 2.332 355 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 355 V C 2.545 178.579 176.094 -0.100 0.000 1.055 355 V CA 1.950 64.194 62.300 -0.094 0.000 1.038 355 V CB -1.076 30.632 31.823 -0.192 0.000 0.651 355 V HN 0.545 nan 8.190 nan 0.000 0.450 356 H N -1.174 117.937 119.070 0.068 0.000 2.462 356 H HA 0.001 4.557 4.556 -0.000 0.000 0.292 356 H C 2.206 177.611 175.328 0.127 0.000 1.049 356 H CA 1.664 57.764 56.048 0.087 0.000 1.334 356 H CB -0.091 29.714 29.762 0.072 0.000 1.404 356 H HN 0.392 nan 8.280 nan 0.000 0.544 357 M N 0.393 120.130 119.600 0.227 0.000 2.213 357 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 357 M C 1.644 178.114 176.300 0.283 0.000 1.062 357 M CA 1.145 56.599 55.300 0.257 0.000 1.105 357 M CB 0.089 32.805 32.600 0.193 0.000 1.385 357 M HN 0.069 nan 8.290 nan 0.000 0.417 358 I N 0.717 121.387 120.570 0.167 0.000 2.226 358 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 358 I C 1.712 177.894 176.117 0.108 0.000 1.100 358 I CA 1.680 63.050 61.300 0.117 0.000 1.374 358 I CB -1.830 36.214 38.000 0.073 0.000 1.057 358 I HN 0.471 nan 8.210 nan 0.000 0.413 359 N N -0.356 118.425 118.700 0.134 0.000 2.188 359 N HA -0.244 4.496 4.740 -0.000 0.000 0.184 359 N C 1.852 177.439 175.510 0.128 0.000 1.018 359 N CA 1.179 54.304 53.050 0.125 0.000 0.858 359 N CB -0.256 38.326 38.487 0.157 0.000 0.989 359 N HN 0.435 nan 8.380 nan 0.000 0.426 360 W N 2.220 123.521 121.300 0.001 0.000 2.378 360 W HA -0.023 4.637 4.660 -0.000 0.000 0.313 360 W C 2.431 178.879 176.519 -0.119 0.000 1.197 360 W CA 1.557 58.877 57.345 -0.040 0.000 1.304 360 W CB -0.569 28.869 29.460 -0.037 0.000 1.148 360 W HN -0.026 nan 8.180 nan 0.000 0.494 361 A N 0.926 123.493 122.820 -0.422 0.000 1.917 361 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 361 A C 1.944 179.092 177.584 -0.726 0.000 1.182 361 A CA 2.313 53.720 52.037 -1.050 0.000 0.633 361 A CB -0.881 17.565 19.000 -0.923 0.000 0.819 361 A HN 0.452 nan 8.150 nan 0.000 0.448 362 K N -0.938 119.319 120.400 -0.238 0.000 2.280 362 K HA -0.064 4.256 4.320 -0.000 0.000 0.202 362 K C 1.781 178.340 176.600 -0.068 0.000 1.047 362 K CA 1.123 57.412 56.287 0.004 0.000 0.942 362 K CB -0.088 32.446 32.500 0.056 0.000 0.739 362 K HN 0.421 nan 8.250 nan 0.000 0.457 363 R N 0.384 120.766 120.500 -0.196 0.000 2.317 363 R HA 0.107 4.447 4.340 -0.000 0.000 0.208 363 R C -0.144 176.013 176.300 -0.237 0.000 0.914 363 R CA -0.114 55.890 56.100 -0.160 0.000 1.060 363 R CB 0.574 30.812 30.300 -0.103 0.000 1.015 363 R HN -0.103 nan 8.270 nan 0.000 0.498 364 V N 3.411 123.089 119.914 -0.393 0.000 2.488 364 V HA 0.131 4.251 4.120 -0.000 0.000 0.277 364 V C -2.087 173.920 176.094 -0.145 0.000 1.046 364 V CA -1.931 60.144 62.300 -0.377 0.000 0.986 364 V CB 1.139 32.571 31.823 -0.652 0.000 0.989 364 V HN -0.018 nan 8.190 nan 0.000 0.475 365 P HA 0.079 nan 4.420 nan 0.000 0.255 365 P C 0.983 178.291 177.300 0.013 0.000 1.161 365 P CA 1.689 64.769 63.100 -0.034 0.000 0.768 365 P CB 0.160 31.832 31.700 -0.046 0.000 0.746 366 G N 2.817 111.667 108.800 0.083 0.000 2.205 366 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.261 366 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.261 366 G C 0.814 175.832 174.900 0.196 0.000 0.980 366 G CA 0.194 45.417 45.100 0.206 0.000 0.632 366 G HN 0.495 nan 8.290 nan 0.000 0.533 367 F N 1.526 121.459 119.950 -0.028 0.000 2.146 367 F HA 0.097 4.624 4.527 -0.000 0.000 0.298 367 F C 2.483 178.277 175.800 -0.010 0.000 1.096 367 F CA 2.351 60.326 58.000 -0.042 0.000 1.275 367 F CB -0.091 38.828 39.000 -0.134 0.000 1.008 367 F HN 0.097 nan 8.300 nan 0.000 0.480 368 V N 0.002 119.953 119.914 0.062 0.000 3.217 368 V HA -0.170 3.950 4.120 -0.000 0.000 0.264 368 V C 1.495 177.542 176.094 -0.079 0.000 1.135 368 V CA 1.383 63.660 62.300 -0.038 0.000 1.142 368 V CB -0.802 31.038 31.823 0.028 0.000 0.754 368 V HN 0.228 nan 8.190 nan 0.000 0.484 369 D N 0.317 120.685 120.400 -0.053 0.000 2.264 369 D HA 0.017 4.657 4.640 -0.000 0.000 0.208 369 D C 0.958 177.171 176.300 -0.145 0.000 0.966 369 D CA 0.646 54.578 54.000 -0.113 0.000 0.864 369 D CB -0.001 40.698 40.800 -0.168 0.000 0.933 369 D HN 0.347 nan 8.370 nan 0.000 0.499 370 L N 0.275 121.415 121.223 -0.139 0.000 2.475 370 L HA 0.151 4.491 4.340 -0.000 0.000 0.253 370 L C 0.908 177.691 176.870 -0.146 0.000 1.198 370 L CA -0.219 54.538 54.840 -0.138 0.000 0.814 370 L CB 0.459 42.400 42.059 -0.196 0.000 1.134 370 L HN -0.223 nan 8.230 nan 0.000 0.478 371 T N 0.918 115.413 114.554 -0.099 0.000 2.907 371 T HA 0.080 4.430 4.350 -0.000 0.000 0.298 371 T C 0.998 175.653 174.700 -0.074 0.000 1.017 371 T CA -0.416 61.642 62.100 -0.070 0.000 1.118 371 T CB 1.140 69.980 68.868 -0.046 0.000 0.948 371 T HN 0.390 nan 8.240 nan 0.000 0.531 372 L N 3.213 124.423 121.223 -0.022 0.000 1.997 372 L HA -0.202 4.138 4.340 -0.000 0.000 0.216 372 L C 2.209 179.069 176.870 -0.015 0.000 1.074 372 L CA 2.149 56.982 54.840 -0.012 0.000 0.763 372 L CB -0.607 41.480 42.059 0.046 0.000 0.890 372 L HN 0.752 nan 8.230 nan 0.000 0.434 373 H N -0.732 118.287 119.070 -0.085 0.000 2.422 373 H HA -0.138 4.418 4.556 -0.000 0.000 0.298 373 H C 1.846 177.105 175.328 -0.116 0.000 1.098 373 H CA 1.691 57.685 56.048 -0.089 0.000 1.315 373 H CB -0.364 29.332 29.762 -0.110 0.000 1.382 373 H HN 0.480 nan 8.280 nan 0.000 0.523 374 D N -0.278 120.083 120.400 -0.065 0.000 2.183 374 D HA -0.095 4.545 4.640 -0.000 0.000 0.203 374 D C 1.936 178.218 176.300 -0.031 0.000 0.969 374 D CA 0.783 54.691 54.000 -0.153 0.000 0.842 374 D CB -0.024 40.707 40.800 -0.116 0.000 0.957 374 D HN 0.478 nan 8.370 nan 0.000 0.484 375 Q N -0.063 119.667 119.800 -0.116 0.000 2.083 375 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 375 Q C 2.154 178.228 176.000 0.123 0.000 0.969 375 Q CA 0.732 56.446 55.803 -0.148 0.000 0.838 375 Q CB 0.146 28.702 28.738 -0.304 0.000 0.900 375 Q HN 0.190 nan 8.270 nan 0.000 0.436 376 V N 0.349 120.293 119.914 0.050 0.000 2.515 376 V HA -0.240 3.880 4.120 -0.000 0.000 0.250 376 V C 2.070 178.244 176.094 0.134 0.000 1.058 376 V CA 2.015 64.356 62.300 0.068 0.000 1.064 376 V CB -0.596 31.197 31.823 -0.050 0.000 0.675 376 V HN 0.398 nan 8.190 nan 0.000 0.461 377 H N 0.129 119.211 119.070 0.021 0.000 2.389 377 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 377 H C 1.998 177.428 175.328 0.171 0.000 1.081 377 H CA 1.685 57.766 56.048 0.054 0.000 1.345 377 H CB -0.167 29.552 29.762 -0.073 0.000 1.393 377 H HN 0.315 nan 8.280 nan 0.000 0.520 378 L N -0.435 120.852 121.223 0.107 0.000 2.027 378 L HA -0.139 4.201 4.340 -0.000 0.000 0.206 378 L C 2.434 179.405 176.870 0.168 0.000 1.074 378 L CA 1.056 55.980 54.840 0.140 0.000 0.745 378 L CB -0.418 41.845 42.059 0.341 0.000 0.898 378 L HN 0.285 nan 8.230 nan 0.000 0.433 379 L N -0.291 121.081 121.223 0.248 0.000 2.275 379 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 379 L C 2.465 179.515 176.870 0.301 0.000 1.119 379 L CA 0.924 55.917 54.840 0.255 0.000 0.790 379 L CB -0.258 41.950 42.059 0.249 0.000 0.919 379 L HN 0.340 nan 8.230 nan 0.000 0.443 380 E N -1.077 119.268 120.200 0.240 0.000 2.299 380 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 380 E C 2.143 178.925 176.600 0.303 0.000 0.998 380 E CA 0.648 57.236 56.400 0.313 0.000 0.851 380 E CB 0.114 29.944 29.700 0.217 0.000 0.795 380 E HN 0.451 nan 8.360 nan 0.000 0.492 381 C N -0.714 118.661 119.300 0.124 0.000 2.634 381 C HA 0.490 4.950 4.460 -0.000 0.000 0.268 381 C C 2.004 177.005 174.990 0.019 0.000 1.322 381 C CA 0.771 59.820 59.018 0.052 0.000 1.737 381 C CB -0.376 27.321 27.740 -0.073 0.000 1.976 381 C HN 0.555 nan 8.230 nan 0.000 0.547 382 A N -0.168 122.685 122.820 0.055 0.000 2.390 382 A HA 0.198 4.518 4.320 -0.000 0.000 0.225 382 A C 1.766 179.315 177.584 -0.058 0.000 1.232 382 A CA 0.336 52.364 52.037 -0.016 0.000 0.964 382 A CB -0.731 18.294 19.000 0.043 0.000 1.064 382 A HN 0.797 nan 8.150 nan 0.000 0.525 383 W N 0.191 121.514 121.300 0.038 0.000 2.290 383 W HA -0.289 4.371 4.660 -0.000 0.000 0.318 383 W C 1.143 177.665 176.519 0.005 0.000 1.248 383 W CA 1.652 59.015 57.345 0.030 0.000 1.263 383 W CB -1.269 28.215 29.460 0.040 0.000 1.147 383 W HN 0.304 nan 8.180 nan 0.000 0.494 384 L N 1.908 122.294 121.223 -1.396 0.000 2.201 384 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 384 L C 2.570 179.149 176.870 -0.485 0.000 1.105 384 L CA 1.989 56.144 54.840 -1.143 0.000 0.775 384 L CB -0.792 40.369 42.059 -1.496 0.000 0.913 384 L HN 0.015 nan 8.230 nan 0.000 0.440 385 E N -0.382 119.603 120.200 -0.358 0.000 2.047 385 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 385 E C 2.262 178.784 176.600 -0.131 0.000 0.987 385 E CA 1.562 57.846 56.400 -0.193 0.000 0.799 385 E CB -0.171 29.454 29.700 -0.125 0.000 0.752 385 E HN 0.535 nan 8.360 nan 0.000 0.449 386 I N 1.253 121.753 120.570 -0.117 0.000 2.163 386 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 386 I C 2.437 178.493 176.117 -0.103 0.000 1.085 386 I CA 1.167 62.398 61.300 -0.114 0.000 1.347 386 I CB -0.324 37.620 38.000 -0.093 0.000 1.044 386 I HN 0.137 nan 8.210 nan 0.000 0.408 387 L N -0.301 120.883 121.223 -0.065 0.000 2.046 387 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 387 L C 2.708 179.544 176.870 -0.057 0.000 1.077 387 L CA 1.371 56.194 54.840 -0.028 0.000 0.747 387 L CB -0.472 41.615 42.059 0.048 0.000 0.896 387 L HN 0.295 nan 8.230 nan 0.000 0.432 388 M N -0.603 118.941 119.600 -0.093 0.000 2.108 388 M HA -0.266 4.214 4.480 -0.000 0.000 0.261 388 M C 2.399 178.684 176.300 -0.025 0.000 1.066 388 M CA 1.886 57.128 55.300 -0.096 0.000 1.107 388 M CB -0.361 32.162 32.600 -0.127 0.000 1.356 388 M HN 0.255 nan 8.290 nan 0.000 0.406 389 I N 0.052 120.644 120.570 0.038 0.000 2.315 389 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 389 I C 2.267 178.585 176.117 0.335 0.000 1.117 389 I CA 1.389 62.815 61.300 0.208 0.000 1.404 389 I CB -0.327 37.788 38.000 0.192 0.000 1.071 389 I HN 0.258 nan 8.210 nan 0.000 0.419 390 G N 0.908 109.839 108.800 0.218 0.000 2.433 390 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 390 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 390 G C 1.567 176.518 174.900 0.086 0.000 1.186 390 G CA 0.921 46.168 45.100 0.246 0.000 0.779 390 G HN 0.404 nan 8.290 nan 0.000 0.543 391 L N 0.904 122.098 121.223 -0.047 0.000 2.043 391 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 391 L C 2.818 179.583 176.870 -0.175 0.000 1.075 391 L CA 1.673 56.383 54.840 -0.217 0.000 0.752 391 L CB -0.683 41.133 42.059 -0.405 0.000 0.891 391 L HN 0.080 nan 8.230 nan 0.000 0.432 392 V N -0.623 119.254 119.914 -0.061 0.000 2.295 392 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 392 V C 2.209 178.375 176.094 0.120 0.000 1.049 392 V CA 2.262 64.563 62.300 0.001 0.000 1.024 392 V CB -0.902 30.950 31.823 0.048 0.000 0.648 392 V HN 0.790 nan 8.190 nan 0.000 0.447 393 W N 1.225 122.487 121.300 -0.064 0.000 2.333 393 W HA -0.235 4.425 4.660 -0.000 0.000 0.316 393 W C 2.633 178.985 176.519 -0.277 0.000 1.215 393 W CA 1.831 59.002 57.345 -0.291 0.000 1.278 393 W CB -0.289 28.610 29.460 -0.935 0.000 1.154 393 W HN 0.158 nan 8.180 nan 0.000 0.486 394 R N 0.221 120.554 120.500 -0.277 0.000 2.127 394 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 394 R C 2.144 178.301 176.300 -0.238 0.000 1.134 394 R CA 1.795 57.700 56.100 -0.326 0.000 0.975 394 R CB -0.651 29.542 30.300 -0.179 0.000 0.865 394 R HN 0.078 nan 8.270 nan 0.000 0.447 395 S N 0.627 116.215 115.700 -0.187 0.000 2.603 395 S HA 0.055 4.525 4.470 -0.000 0.000 0.220 395 S C 1.691 176.207 174.600 -0.140 0.000 0.967 395 S CA 0.354 58.488 58.200 -0.111 0.000 0.920 395 S CB 0.057 63.167 63.200 -0.149 0.000 0.773 395 S HN 0.244 nan 8.310 nan 0.000 0.529 396 M N 1.304 120.756 119.600 -0.247 0.000 2.082 396 M HA -0.134 4.346 4.480 -0.000 0.000 0.258 396 M C 1.655 177.782 176.300 -0.287 0.000 1.069 396 M CA 1.361 56.510 55.300 -0.252 0.000 1.102 396 M CB -0.466 31.915 32.600 -0.366 0.000 1.336 396 M HN 0.169 nan 8.290 nan 0.000 0.404 397 E N -0.439 119.501 120.200 -0.435 0.000 2.516 397 E HA -0.063 4.287 4.350 -0.000 0.000 0.199 397 E C 0.047 176.209 176.600 -0.731 0.000 1.069 397 E CA 0.761 56.818 56.400 -0.573 0.000 0.876 397 E CB -0.164 29.102 29.700 -0.723 0.000 0.843 397 E HN 0.568 nan 8.360 nan 0.000 0.530 398 H N 0.576 119.569 119.070 -0.128 0.000 2.336 398 H HA 0.202 4.758 4.556 -0.000 0.000 0.230 398 H C -2.290 172.994 175.328 -0.073 0.000 1.426 398 H CA -2.211 53.783 56.048 -0.090 0.000 1.359 398 H CB 0.326 30.034 29.762 -0.089 0.000 1.555 398 H HN -0.009 nan 8.280 nan 0.000 0.512 399 P HA -0.078 nan 4.420 nan 0.000 0.259 399 P C 1.205 178.517 177.300 0.020 0.000 1.163 399 P CA 1.488 64.584 63.100 -0.006 0.000 0.760 399 P CB 0.667 32.354 31.700 -0.021 0.000 0.762 400 G N 2.303 111.110 108.800 0.012 0.000 2.179 400 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 400 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 400 G C 0.112 175.037 174.900 0.043 0.000 0.977 400 G CA 0.416 45.533 45.100 0.028 0.000 0.641 400 G HN 0.601 nan 8.290 nan 0.000 0.533 401 K N -0.999 119.421 120.400 0.032 0.000 2.409 401 K HA 0.834 5.154 4.320 -0.000 0.000 0.252 401 K C -0.655 175.916 176.600 -0.048 0.000 1.036 401 K CA -1.006 55.298 56.287 0.028 0.000 0.871 401 K CB 1.720 34.243 32.500 0.039 0.000 1.374 401 K HN 0.068 nan 8.250 nan 0.000 0.459 402 L N 2.318 123.492 121.223 -0.082 0.000 2.372 402 L HA 0.347 4.687 4.340 -0.000 0.000 0.274 402 L C -1.035 175.725 176.870 -0.185 0.000 0.988 402 L CA -0.885 53.806 54.840 -0.248 0.000 0.833 402 L CB 1.491 43.257 42.059 -0.488 0.000 1.236 402 L HN 0.334 nan 8.230 nan 0.000 0.410 403 L N 3.271 124.360 121.223 -0.223 0.000 2.387 403 L HA 0.251 4.591 4.340 -0.000 0.000 0.267 403 L C 0.563 177.309 176.870 -0.208 0.000 1.197 403 L CA 0.464 55.199 54.840 -0.176 0.000 1.070 403 L CB -0.277 41.696 42.059 -0.143 0.000 1.349 403 L HN 0.391 nan 8.230 nan 0.000 0.422 404 F N 2.530 122.398 119.950 -0.137 0.000 2.126 404 F HA 0.036 4.563 4.527 -0.000 0.000 0.299 404 F C 1.499 177.222 175.800 -0.129 0.000 1.096 404 F CA 1.289 59.216 58.000 -0.122 0.000 1.255 404 F CB -0.215 38.719 39.000 -0.109 0.000 0.997 404 F HN 0.571 nan 8.300 nan 0.000 0.479 405 A N -2.146 120.680 122.820 0.011 0.000 2.609 405 A HA 0.506 4.826 4.320 -0.000 0.000 0.291 405 A C -2.075 175.407 177.584 -0.171 0.000 1.096 405 A CA -1.121 50.842 52.037 -0.123 0.000 0.684 405 A CB 0.374 19.303 19.000 -0.118 0.000 1.282 405 A HN -0.152 nan 8.150 nan 0.000 0.412 406 P HA -0.188 nan 4.420 nan 0.000 0.216 406 P C 0.753 178.001 177.300 -0.086 0.000 1.154 406 P CA 2.252 65.217 63.100 -0.224 0.000 0.865 406 P CB 0.010 31.469 31.700 -0.402 0.000 0.789 407 N N -1.835 116.846 118.700 -0.032 0.000 2.322 407 N HA 0.106 4.846 4.740 -0.000 0.000 0.194 407 N C -0.249 175.263 175.510 0.004 0.000 1.126 407 N CA 0.084 53.191 53.050 0.095 0.000 0.845 407 N CB -0.272 38.384 38.487 0.282 0.000 0.976 407 N HN 0.040 nan 8.380 nan 0.000 0.475 408 L N 0.397 121.575 121.223 -0.076 0.000 2.471 408 L HA 0.530 4.870 4.340 -0.000 0.000 0.263 408 L C -1.712 175.175 176.870 0.028 0.000 0.985 408 L CA -0.922 53.862 54.840 -0.093 0.000 0.868 408 L CB 1.553 43.491 42.059 -0.202 0.000 1.203 408 L HN 0.171 nan 8.230 nan 0.000 0.429 409 L N 5.615 126.870 121.223 0.053 0.000 2.433 409 L HA 0.578 4.918 4.340 -0.000 0.000 0.256 409 L C -1.526 175.416 176.870 0.121 0.000 1.063 409 L CA -0.165 54.694 54.840 0.032 0.000 0.922 409 L CB 0.911 42.915 42.059 -0.092 0.000 1.238 409 L HN 0.449 nan 8.230 nan 0.000 0.466 410 L N 2.969 124.330 121.223 0.230 0.000 2.326 410 L HA 0.434 4.774 4.340 -0.000 0.000 0.278 410 L C 0.220 177.263 176.870 0.288 0.000 1.092 410 L CA -0.129 54.888 54.840 0.294 0.000 0.810 410 L CB 0.989 43.297 42.059 0.413 0.000 1.153 410 L HN 0.601 nan 8.230 nan 0.000 0.439 411 D N 0.885 121.431 120.400 0.243 0.000 2.466 411 D HA 0.303 4.943 4.640 -0.000 0.000 0.262 411 D C 1.145 177.625 176.300 0.300 0.000 1.177 411 D CA -0.752 53.373 54.000 0.209 0.000 1.035 411 D CB 0.675 41.551 40.800 0.127 0.000 1.105 411 D HN 0.393 nan 8.370 nan 0.000 0.551 412 R N 0.151 120.800 120.500 0.248 0.000 2.223 412 R HA -0.313 4.027 4.340 -0.000 0.000 0.229 412 R C 1.564 177.928 176.300 0.107 0.000 1.105 412 R CA 2.280 58.539 56.100 0.265 0.000 0.880 412 R CB -0.738 29.652 30.300 0.150 0.000 0.853 412 R HN 0.549 nan 8.270 nan 0.000 0.429 413 N N 0.735 119.466 118.700 0.051 0.000 2.112 413 N HA -0.281 4.459 4.740 -0.000 0.000 0.200 413 N C 1.728 177.200 175.510 -0.063 0.000 1.011 413 N CA 2.230 55.275 53.050 -0.008 0.000 0.891 413 N CB -0.629 37.871 38.487 0.021 0.000 1.060 413 N HN 0.509 nan 8.380 nan 0.000 0.478 414 Q N -0.212 119.586 119.800 -0.004 0.000 2.528 414 Q HA -0.091 4.249 4.340 -0.000 0.000 0.217 414 Q C 1.914 177.773 176.000 -0.235 0.000 0.988 414 Q CA 0.932 56.729 55.803 -0.010 0.000 0.900 414 Q CB -0.307 28.512 28.738 0.134 0.000 0.947 414 Q HN 0.487 nan 8.270 nan 0.000 0.502 415 G N 1.183 109.689 108.800 -0.491 0.000 2.411 415 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.213 415 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.213 415 G C 1.083 175.689 174.900 -0.491 0.000 1.166 415 G CA 0.010 44.527 45.100 -0.971 0.000 0.802 415 G HN 0.220 nan 8.290 nan 0.000 0.533 416 K N -0.208 120.015 120.400 -0.295 0.000 2.520 416 K HA -0.076 4.244 4.320 -0.000 0.000 0.197 416 K C 1.710 178.233 176.600 -0.128 0.000 1.044 416 K CA 0.390 56.580 56.287 -0.162 0.000 0.938 416 K CB -0.377 32.067 32.500 -0.095 0.000 0.767 416 K HN 0.291 nan 8.250 nan 0.000 0.481 417 C N 1.658 120.864 119.300 -0.157 0.000 2.511 417 C HA 0.119 4.579 4.460 -0.000 0.000 0.300 417 C C 0.068 174.981 174.990 -0.129 0.000 1.393 417 C CA -0.173 58.780 59.018 -0.108 0.000 1.637 417 C CB -1.540 26.141 27.740 -0.098 0.000 1.637 417 C HN 0.059 nan 8.230 nan 0.000 0.595 418 V N 0.719 120.557 119.914 -0.127 0.000 2.924 418 V HA 0.227 4.347 4.120 -0.000 0.000 0.300 418 V C -0.375 175.707 176.094 -0.021 0.000 1.227 418 V CA -0.908 61.349 62.300 -0.072 0.000 0.954 418 V CB 1.796 33.571 31.823 -0.081 0.000 1.055 418 V HN 0.316 nan 8.190 nan 0.000 0.429 419 E N 2.398 122.609 120.200 0.019 0.000 2.452 419 E HA 0.293 4.643 4.350 -0.000 0.000 0.261 419 E C 1.162 177.820 176.600 0.097 0.000 0.987 419 E CA 0.987 57.404 56.400 0.028 0.000 0.926 419 E CB 0.664 30.365 29.700 0.002 0.000 0.934 419 E HN 1.309 nan 8.360 nan 0.000 0.452 420 G N 4.851 113.688 108.800 0.061 0.000 2.441 420 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.298 420 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.298 420 G C 0.348 175.329 174.900 0.135 0.000 0.949 420 G CA 0.919 46.075 45.100 0.092 0.000 1.072 420 G HN 0.609 nan 8.290 nan 0.000 0.512 421 M N -0.311 119.292 119.600 0.005 0.000 2.414 421 M HA 0.181 4.661 4.480 -0.000 0.000 0.357 421 M C 1.661 177.879 176.300 -0.137 0.000 1.059 421 M CA 0.142 55.358 55.300 -0.139 0.000 0.959 421 M CB 0.565 33.007 32.600 -0.264 0.000 1.522 421 M HN 0.096 nan 8.290 nan 0.000 0.551 422 V N 0.123 119.978 119.914 -0.099 0.000 2.407 422 V HA -0.151 3.969 4.120 -0.000 0.000 0.245 422 V C 1.713 177.836 176.094 0.048 0.000 1.041 422 V CA 1.636 63.889 62.300 -0.079 0.000 1.040 422 V CB -0.877 30.915 31.823 -0.053 0.000 0.671 422 V HN 0.414 nan 8.190 nan 0.000 0.455 423 E N 1.150 121.374 120.200 0.039 0.000 2.049 423 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 423 E C 2.016 178.666 176.600 0.083 0.000 1.007 423 E CA 1.779 58.216 56.400 0.061 0.000 0.809 423 E CB -0.543 29.186 29.700 0.049 0.000 0.749 423 E HN 0.581 nan 8.360 nan 0.000 0.450 424 I N -0.245 120.366 120.570 0.069 0.000 2.493 424 I HA -0.195 3.975 4.170 -0.000 0.000 0.254 424 I C 1.724 177.932 176.117 0.153 0.000 1.160 424 I CA 0.551 61.890 61.300 0.065 0.000 1.445 424 I CB -0.128 37.867 38.000 -0.009 0.000 1.086 424 I HN 0.017 nan 8.210 nan 0.000 0.433 425 F N 1.635 121.569 119.950 -0.027 0.000 2.084 425 F HA -0.207 4.320 4.527 -0.000 0.000 0.296 425 F C 2.342 178.143 175.800 0.002 0.000 1.111 425 F CA 1.517 59.517 58.000 0.001 0.000 1.224 425 F CB -0.541 38.467 39.000 0.013 0.000 0.991 425 F HN 0.101 nan 8.300 nan 0.000 0.471 426 D N -0.143 120.386 120.400 0.215 0.000 2.116 426 D HA -0.250 4.390 4.640 -0.000 0.000 0.193 426 D C 2.394 178.740 176.300 0.075 0.000 0.998 426 D CA 1.684 55.755 54.000 0.118 0.000 0.836 426 D CB -0.471 40.386 40.800 0.096 0.000 0.951 426 D HN 0.294 nan 8.370 nan 0.000 0.449 427 M N 0.087 119.742 119.600 0.092 0.000 2.117 427 M HA -0.128 4.352 4.480 -0.000 0.000 0.262 427 M C 2.447 178.780 176.300 0.054 0.000 1.065 427 M CA 1.042 56.419 55.300 0.129 0.000 1.114 427 M CB -0.219 32.462 32.600 0.134 0.000 1.361 427 M HN -0.000 nan 8.290 nan 0.000 0.408 428 L N -0.095 121.111 121.223 -0.028 0.000 2.027 428 L HA -0.210 4.130 4.340 -0.000 0.000 0.206 428 L C 2.372 179.165 176.870 -0.127 0.000 1.074 428 L CA 1.109 55.877 54.840 -0.121 0.000 0.745 428 L CB -0.621 41.301 42.059 -0.228 0.000 0.898 428 L HN 0.316 nan 8.230 nan 0.000 0.433 429 L N -0.346 120.820 121.223 -0.096 0.000 2.012 429 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 429 L C 2.898 179.727 176.870 -0.068 0.000 1.073 429 L CA 1.319 56.112 54.840 -0.078 0.000 0.748 429 L CB -0.772 41.275 42.059 -0.019 0.000 0.891 429 L HN 0.253 nan 8.230 nan 0.000 0.431 430 A N -0.485 122.308 122.820 -0.045 0.000 1.908 430 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 430 A C 2.363 179.876 177.584 -0.118 0.000 1.181 430 A CA 2.425 54.423 52.037 -0.065 0.000 0.627 430 A CB -0.951 18.018 19.000 -0.052 0.000 0.818 430 A HN 0.424 nan 8.150 nan 0.000 0.445 431 T N -0.610 113.865 114.554 -0.133 0.000 2.674 431 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 431 T C 2.282 176.764 174.700 -0.364 0.000 1.039 431 T CA 1.749 63.687 62.100 -0.269 0.000 1.150 431 T CB -0.463 68.264 68.868 -0.235 0.000 0.864 431 T HN 0.550 nan 8.240 nan 0.000 0.427 432 S N 0.811 116.376 115.700 -0.224 0.000 2.374 432 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 432 S C 2.361 176.924 174.600 -0.062 0.000 1.037 432 S CA 1.971 60.100 58.200 -0.118 0.000 1.024 432 S CB -0.698 62.444 63.200 -0.098 0.000 0.861 432 S HN 0.467 nan 8.310 nan 0.000 0.456 433 S N 0.534 116.188 115.700 -0.078 0.000 2.370 433 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 433 S C 2.022 176.607 174.600 -0.025 0.000 1.033 433 S CA 1.739 59.911 58.200 -0.045 0.000 1.011 433 S CB -0.493 62.678 63.200 -0.049 0.000 0.852 433 S HN 0.599 nan 8.310 nan 0.000 0.457 434 R N 0.009 120.469 120.500 -0.067 0.000 2.073 434 R HA 0.029 4.369 4.340 -0.000 0.000 0.234 434 R C 1.895 178.269 176.300 0.124 0.000 1.134 434 R CA 1.851 57.935 56.100 -0.025 0.000 0.952 434 R CB -0.954 29.283 30.300 -0.106 0.000 0.850 434 R HN 0.429 nan 8.270 nan 0.000 0.433 435 F N 0.868 120.833 119.950 0.025 0.000 2.161 435 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 435 F C 2.383 178.202 175.800 0.033 0.000 1.089 435 F CA 1.320 59.355 58.000 0.058 0.000 1.282 435 F CB -0.774 38.291 39.000 0.107 0.000 1.010 435 F HN 0.119 nan 8.300 nan 0.000 0.485 436 R N 0.031 120.642 120.500 0.185 0.000 2.070 436 R HA -0.173 4.167 4.340 -0.000 0.000 0.233 436 R C 2.195 178.525 176.300 0.049 0.000 1.137 436 R CA 1.678 57.817 56.100 0.066 0.000 0.945 436 R CB -0.246 30.055 30.300 0.003 0.000 0.845 436 R HN 0.215 nan 8.270 nan 0.000 0.430 437 M N -0.439 119.189 119.600 0.047 0.000 2.374 437 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 437 M C 1.909 178.236 176.300 0.045 0.000 1.067 437 M CA 1.349 56.668 55.300 0.031 0.000 1.103 437 M CB 0.010 32.621 32.600 0.019 0.000 1.402 437 M HN 0.186 nan 8.290 nan 0.000 0.444 438 M N -0.390 119.259 119.600 0.081 0.000 2.561 438 M HA 0.042 4.522 4.480 -0.000 0.000 0.238 438 M C 0.213 176.553 176.300 0.066 0.000 1.131 438 M CA 0.209 55.557 55.300 0.080 0.000 1.046 438 M CB -0.266 32.409 32.600 0.126 0.000 1.532 438 M HN 0.379 nan 8.290 nan 0.000 0.497 439 N N 2.135 120.873 118.700 0.064 0.000 2.696 439 N HA -0.176 4.564 4.740 -0.000 0.000 0.256 439 N C -0.743 174.807 175.510 0.067 0.000 1.031 439 N CA -0.354 52.725 53.050 0.048 0.000 0.730 439 N CB -0.413 38.089 38.487 0.025 0.000 0.894 439 N HN 0.191 nan 8.380 nan 0.000 0.544 440 L N 1.535 122.815 121.223 0.096 0.000 2.490 440 L HA 0.073 4.413 4.340 -0.000 0.000 0.274 440 L C 0.315 177.300 176.870 0.191 0.000 1.201 440 L CA 0.851 55.732 54.840 0.069 0.000 0.869 440 L CB 0.947 42.967 42.059 -0.064 0.000 1.123 440 L HN 0.224 nan 8.230 nan 0.000 0.484 441 Q N 3.112 122.972 119.800 0.099 0.000 2.214 441 Q HA 0.334 4.674 4.340 -0.000 0.000 0.251 441 Q C 0.999 177.034 176.000 0.058 0.000 0.936 441 Q CA 0.338 56.229 55.803 0.147 0.000 0.894 441 Q CB 1.401 30.175 28.738 0.060 0.000 1.252 441 Q HN 0.866 nan 8.270 nan 0.000 0.448 442 G N 1.351 110.256 108.800 0.174 0.000 2.442 442 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.219 442 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.219 442 G C 0.933 175.784 174.900 -0.082 0.000 1.141 442 G CA 0.769 45.837 45.100 -0.054 0.000 0.763 442 G HN 0.521 nan 8.290 nan 0.000 0.554 443 E N 0.659 120.849 120.200 -0.017 0.000 2.110 443 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 443 E C 2.409 178.962 176.600 -0.078 0.000 0.988 443 E CA 1.050 57.433 56.400 -0.029 0.000 0.804 443 E CB -0.167 29.536 29.700 0.005 0.000 0.745 443 E HN 0.593 nan 8.360 nan 0.000 0.458 444 E N -0.282 119.865 120.200 -0.088 0.000 2.051 444 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 444 E C 1.844 178.323 176.600 -0.201 0.000 0.991 444 E CA 0.879 57.209 56.400 -0.117 0.000 0.799 444 E CB -0.264 29.378 29.700 -0.098 0.000 0.748 444 E HN 0.220 nan 8.360 nan 0.000 0.449 445 F N 1.997 121.636 119.950 -0.518 0.000 2.065 445 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 445 F C 2.280 177.796 175.800 -0.473 0.000 1.112 445 F CA 1.858 59.428 58.000 -0.717 0.000 1.212 445 F CB -0.703 37.428 39.000 -1.448 0.000 0.975 445 F HN -0.068 nan 8.300 nan 0.000 0.476 446 V N -1.600 117.939 119.914 -0.624 0.000 2.626 446 V HA -0.237 3.882 4.120 -0.000 0.000 0.252 446 V C 2.362 178.264 176.094 -0.321 0.000 1.067 446 V CA 1.639 63.606 62.300 -0.555 0.000 1.081 446 V CB -1.952 29.740 31.823 -0.219 0.000 0.686 446 V HN 0.554 nan 8.190 nan 0.000 0.468 447 C N 0.269 119.427 119.300 -0.237 0.000 2.453 447 C HA 0.026 4.486 4.460 -0.000 0.000 0.277 447 C C 2.739 177.638 174.990 -0.152 0.000 1.262 447 C CA 1.184 60.115 59.018 -0.144 0.000 1.718 447 C CB -1.163 26.519 27.740 -0.098 0.000 2.031 447 C HN 0.605 nan 8.230 nan 0.000 0.480 448 L N 0.827 121.926 121.223 -0.208 0.000 2.042 448 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 448 L C 2.664 179.429 176.870 -0.175 0.000 1.076 448 L CA 1.696 56.439 54.840 -0.162 0.000 0.749 448 L CB -0.751 41.216 42.059 -0.153 0.000 0.893 448 L HN 0.424 nan 8.230 nan 0.000 0.432 449 K N -0.028 120.168 120.400 -0.339 0.000 2.026 449 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 449 K C 2.229 178.850 176.600 0.036 0.000 1.048 449 K CA 1.756 57.882 56.287 -0.268 0.000 0.929 449 K CB 0.019 32.159 32.500 -0.599 0.000 0.713 449 K HN 0.112 nan 8.250 nan 0.000 0.439 450 S N 0.927 116.670 115.700 0.072 0.000 2.399 450 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 450 S C 1.824 176.431 174.600 0.011 0.000 1.022 450 S CA 1.026 59.270 58.200 0.074 0.000 0.983 450 S CB -0.192 62.996 63.200 -0.020 0.000 0.803 450 S HN 0.274 nan 8.310 nan 0.000 0.480 451 I N 1.186 121.750 120.570 -0.012 0.000 2.163 451 I HA -0.180 3.990 4.170 -0.000 0.000 0.240 451 I C 2.051 178.179 176.117 0.018 0.000 1.081 451 I CA 1.222 62.519 61.300 -0.005 0.000 1.353 451 I CB -0.416 37.581 38.000 -0.006 0.000 1.054 451 I HN 0.247 nan 8.210 nan 0.000 0.407 452 I N 0.402 120.986 120.570 0.023 0.000 2.151 452 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 452 I C 2.581 178.732 176.117 0.057 0.000 1.080 452 I CA 1.383 62.704 61.300 0.035 0.000 1.339 452 I CB -0.331 37.678 38.000 0.015 0.000 1.039 452 I HN 0.265 nan 8.210 nan 0.000 0.409 453 L N 0.753 122.031 121.223 0.092 0.000 1.989 453 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 453 L C 2.287 179.208 176.870 0.084 0.000 1.071 453 L CA 1.969 56.871 54.840 0.103 0.000 0.749 453 L CB -0.503 41.596 42.059 0.066 0.000 0.890 453 L HN 0.129 nan 8.230 nan 0.000 0.431 454 L N -0.269 120.980 121.223 0.044 0.000 2.156 454 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 454 L C 2.344 179.174 176.870 -0.067 0.000 1.095 454 L CA 1.486 56.331 54.840 0.008 0.000 0.770 454 L CB -0.687 41.349 42.059 -0.039 0.000 0.914 454 L HN 0.561 nan 8.230 nan 0.000 0.439 455 N N -0.682 117.998 118.700 -0.033 0.000 2.432 455 N HA -0.075 4.665 4.740 -0.000 0.000 0.174 455 N C 1.648 177.183 175.510 0.041 0.000 1.037 455 N CA 0.555 53.583 53.050 -0.038 0.000 0.892 455 N CB 0.384 38.896 38.487 0.042 0.000 1.049 455 N HN 0.070 nan 8.380 nan 0.000 0.442 456 S N -0.493 115.248 115.700 0.069 0.000 2.469 456 S HA 0.009 4.479 4.470 -0.000 0.000 0.238 456 S C 1.424 176.085 174.600 0.102 0.000 0.998 456 S CA 1.045 59.308 58.200 0.105 0.000 0.957 456 S CB -0.088 63.147 63.200 0.059 0.000 0.764 456 S HN 0.584 nan 8.310 nan 0.000 0.514 457 G N 0.404 109.224 108.800 0.034 0.000 3.377 457 G HA2 0.227 4.187 3.960 -0.000 0.000 0.257 457 G HA3 0.227 4.187 3.960 -0.000 0.000 0.257 457 G C 1.078 176.047 174.900 0.114 0.000 1.038 457 G CA 0.228 45.340 45.100 0.020 0.000 0.809 457 G HN 0.442 nan 8.290 nan 0.000 0.526 458 V N -2.397 117.371 119.914 -0.243 0.000 2.871 458 V HA -0.013 4.107 4.120 -0.000 0.000 0.256 458 V C 2.126 177.926 176.094 -0.491 0.000 1.082 458 V CA 0.872 62.741 62.300 -0.719 0.000 1.105 458 V CB -1.137 30.080 31.823 -1.010 0.000 0.713 458 V HN 0.285 nan 8.190 nan 0.000 0.473 459 Y N 2.481 122.814 120.300 0.055 0.000 2.286 459 Y HA -0.001 4.549 4.550 -0.000 0.000 0.293 459 Y C 2.591 178.613 175.900 0.203 0.000 1.124 459 Y CA 1.298 59.462 58.100 0.106 0.000 1.178 459 Y CB -1.014 37.500 38.460 0.089 0.000 1.010 459 Y HN 0.413 nan 8.280 nan 0.000 0.536 460 T N -1.708 113.107 114.554 0.435 0.000 3.500 460 T HA 0.147 4.497 4.350 -0.000 0.000 0.244 460 T C -0.363 174.614 174.700 0.462 0.000 0.962 460 T CA -0.093 62.273 62.100 0.443 0.000 0.932 460 T CB -1.351 67.808 68.868 0.486 0.000 1.096 460 T HN -0.141 nan 8.240 nan 0.000 0.617 461 F N 1.368 121.390 119.950 0.120 0.000 2.422 461 F HA 0.528 5.055 4.527 -0.000 0.000 0.333 461 F C 0.168 175.964 175.800 -0.006 0.000 1.095 461 F CA -2.460 55.551 58.000 0.018 0.000 1.038 461 F CB 1.565 40.590 39.000 0.041 0.000 1.156 461 F HN 0.055 nan 8.300 nan 0.000 0.483 462 L N 4.298 125.554 121.223 0.055 0.000 2.375 462 L HA 0.231 4.571 4.340 -0.000 0.000 0.276 462 L C 0.634 177.551 176.870 0.078 0.000 1.162 462 L CA -0.077 54.788 54.840 0.041 0.000 0.991 462 L CB -0.573 41.469 42.059 -0.028 0.000 1.315 462 L HN 0.553 nan 8.230 nan 0.000 0.431 463 S N 0.281 116.055 115.700 0.123 0.000 3.305 463 S HA 0.005 4.474 4.470 -0.000 0.000 0.248 463 S C 1.271 175.911 174.600 0.067 0.000 1.288 463 S CA 0.107 58.375 58.200 0.112 0.000 1.249 463 S CB -0.844 62.425 63.200 0.115 0.000 1.116 463 S HN 0.758 nan 8.310 nan 0.000 0.465 464 S N 0.009 115.736 115.700 0.045 0.000 2.517 464 S HA 0.125 4.595 4.470 -0.000 0.000 0.214 464 S C 0.818 175.429 174.600 0.019 0.000 0.991 464 S CA 0.058 58.274 58.200 0.027 0.000 0.906 464 S CB -0.347 62.862 63.200 0.015 0.000 0.789 464 S HN 0.727 nan 8.310 nan 0.000 0.513 465 T N -1.051 113.515 114.554 0.020 0.000 2.930 465 T HA 0.642 4.992 4.350 -0.000 0.000 0.290 465 T C 0.618 175.331 174.700 0.021 0.000 1.052 465 T CA -0.814 61.293 62.100 0.012 0.000 1.017 465 T CB 1.396 70.262 68.868 -0.003 0.000 1.137 465 T HN -0.023 nan 8.240 nan 0.000 0.511 466 L N 1.030 122.261 121.223 0.013 0.000 2.017 466 L HA 0.123 4.463 4.340 -0.000 0.000 0.208 466 L C 2.566 179.449 176.870 0.021 0.000 1.073 466 L CA 1.881 56.731 54.840 0.016 0.000 0.745 466 L CB -0.688 41.376 42.059 0.008 0.000 0.894 466 L HN 0.878 nan 8.230 nan 0.000 0.432 467 K N -1.523 118.884 120.400 0.013 0.000 2.280 467 K HA -0.147 4.173 4.320 -0.000 0.000 0.202 467 K C 2.228 178.852 176.600 0.040 0.000 1.047 467 K CA 1.182 57.477 56.287 0.013 0.000 0.942 467 K CB -0.083 32.413 32.500 -0.006 0.000 0.739 467 K HN 0.404 nan 8.250 nan 0.000 0.457 468 S N 0.098 115.830 115.700 0.053 0.000 2.395 468 S HA -0.028 4.442 4.470 -0.000 0.000 0.225 468 S C 1.658 176.340 174.600 0.136 0.000 1.027 468 S CA 0.573 58.839 58.200 0.110 0.000 0.965 468 S CB 0.017 63.274 63.200 0.095 0.000 0.812 468 S HN 0.229 nan 8.310 nan 0.000 0.482 469 L N 1.663 122.937 121.223 0.085 0.000 2.179 469 L HA 0.203 4.543 4.340 -0.000 0.000 0.208 469 L C 2.347 179.254 176.870 0.063 0.000 1.096 469 L CA 1.413 56.295 54.840 0.070 0.000 0.779 469 L CB -0.632 41.458 42.059 0.052 0.000 0.922 469 L HN 0.306 nan 8.230 nan 0.000 0.443 470 E N -0.704 119.529 120.200 0.056 0.000 2.208 470 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 470 E C 1.855 178.498 176.600 0.072 0.000 0.988 470 E CA 0.640 57.072 56.400 0.052 0.000 0.828 470 E CB 0.118 29.836 29.700 0.030 0.000 0.763 470 E HN 0.374 nan 8.360 nan 0.000 0.478 471 E N 1.681 121.934 120.200 0.089 0.000 2.047 471 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 471 E C 1.662 178.318 176.600 0.093 0.000 0.987 471 E CA 1.271 57.748 56.400 0.129 0.000 0.799 471 E CB 0.143 29.971 29.700 0.213 0.000 0.752 471 E HN 0.043 nan 8.360 nan 0.000 0.449 472 K N 0.235 120.651 120.400 0.027 0.000 2.148 472 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 472 K C 1.651 178.224 176.600 -0.045 0.000 1.050 472 K CA 1.258 57.459 56.287 -0.144 0.000 0.942 472 K CB -0.038 32.388 32.500 -0.123 0.000 0.724 472 K HN 0.209 nan 8.250 nan 0.000 0.446 473 D N 0.197 120.630 120.400 0.056 0.000 2.097 473 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 473 D C 1.897 178.237 176.300 0.066 0.000 0.989 473 D CA 1.300 55.352 54.000 0.088 0.000 0.827 473 D CB -0.372 40.474 40.800 0.076 0.000 0.966 473 D HN 0.281 nan 8.370 nan 0.000 0.456 474 H N 1.037 120.097 119.070 -0.017 0.000 2.353 474 H HA -0.071 4.485 4.556 -0.000 0.000 0.298 474 H C 2.169 177.463 175.328 -0.057 0.000 1.103 474 H CA 1.361 57.393 56.048 -0.027 0.000 1.293 474 H CB -0.440 29.305 29.762 -0.027 0.000 1.372 474 H HN 0.092 nan 8.280 nan 0.000 0.501 475 I N -0.318 120.129 120.570 -0.205 0.000 2.226 475 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 475 I C 2.073 177.993 176.117 -0.329 0.000 1.100 475 I CA 1.345 62.452 61.300 -0.322 0.000 1.374 475 I CB -0.374 37.392 38.000 -0.390 0.000 1.057 475 I HN 0.448 nan 8.210 nan 0.000 0.413 476 H N 0.755 119.725 119.070 -0.167 0.000 2.495 476 H HA 0.024 4.580 4.556 -0.000 0.000 0.287 476 H C 2.292 177.551 175.328 -0.115 0.000 1.033 476 H CA 0.863 56.833 56.048 -0.130 0.000 1.307 476 H CB 0.031 29.730 29.762 -0.105 0.000 1.401 476 H HN 0.355 nan 8.280 nan 0.000 0.555 477 R N -0.057 120.419 120.500 -0.040 0.000 2.075 477 R HA -0.033 4.307 4.340 -0.000 0.000 0.226 477 R C 2.399 178.635 176.300 -0.106 0.000 1.114 477 R CA 0.851 56.915 56.100 -0.060 0.000 0.972 477 R CB -0.142 30.122 30.300 -0.060 0.000 0.869 477 R HN 0.037 nan 8.270 nan 0.000 0.437 478 V N 1.899 121.689 119.914 -0.207 0.000 2.295 478 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 478 V C 2.387 178.419 176.094 -0.103 0.000 1.049 478 V CA 1.657 63.849 62.300 -0.179 0.000 1.024 478 V CB -0.486 31.191 31.823 -0.243 0.000 0.648 478 V HN 0.256 nan 8.190 nan 0.000 0.447 479 L N -0.159 121.009 121.223 -0.091 0.000 2.013 479 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 479 L C 2.467 179.329 176.870 -0.014 0.000 1.073 479 L CA 1.830 56.647 54.840 -0.039 0.000 0.753 479 L CB -0.774 41.283 42.059 -0.003 0.000 0.890 479 L HN 0.363 nan 8.230 nan 0.000 0.432 480 D N -0.187 120.209 120.400 -0.006 0.000 2.123 480 D HA -0.217 4.423 4.640 -0.000 0.000 0.196 480 D C 2.117 178.411 176.300 -0.011 0.000 0.992 480 D CA 1.182 55.182 54.000 0.000 0.000 0.833 480 D CB -0.048 40.752 40.800 0.000 0.000 0.954 480 D HN 0.087 nan 8.370 nan 0.000 0.455 481 K N 0.961 121.344 120.400 -0.028 0.000 2.103 481 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 481 K C 2.067 178.648 176.600 -0.032 0.000 1.048 481 K CA 0.743 57.011 56.287 -0.033 0.000 0.930 481 K CB -0.404 32.067 32.500 -0.048 0.000 0.716 481 K HN 0.160 nan 8.250 nan 0.000 0.444 482 I N -0.052 120.498 120.570 -0.034 0.000 2.353 482 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 482 I C 1.752 177.860 176.117 -0.014 0.000 1.119 482 I CA 1.287 62.568 61.300 -0.032 0.000 1.417 482 I CB -0.385 37.592 38.000 -0.039 0.000 1.078 482 I HN 0.202 nan 8.210 nan 0.000 0.421 483 T N 0.164 114.717 114.554 -0.003 0.000 2.674 483 T HA -0.175 4.175 4.350 -0.000 0.000 0.265 483 T C 1.506 176.219 174.700 0.021 0.000 1.039 483 T CA 1.530 63.638 62.100 0.014 0.000 1.150 483 T CB -0.327 68.555 68.868 0.023 0.000 0.864 483 T HN 0.273 nan 8.240 nan 0.000 0.427 484 D N 1.077 121.487 120.400 0.016 0.000 2.133 484 D HA -0.106 4.534 4.640 -0.000 0.000 0.192 484 D C 2.342 178.664 176.300 0.037 0.000 1.001 484 D CA 1.514 55.529 54.000 0.025 0.000 0.844 484 D CB -0.754 40.048 40.800 0.004 0.000 0.944 484 D HN 0.347 nan 8.370 nan 0.000 0.447 485 T N 1.044 115.604 114.554 0.010 0.000 2.684 485 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 485 T C 2.243 176.975 174.700 0.054 0.000 1.036 485 T CA 0.560 62.669 62.100 0.016 0.000 1.148 485 T CB -0.370 68.485 68.868 -0.021 0.000 0.863 485 T HN 0.130 nan 8.240 nan 0.000 0.436 486 L N 0.431 121.669 121.223 0.026 0.000 2.012 486 L HA -0.094 4.245 4.340 -0.000 0.000 0.210 486 L C 2.522 179.409 176.870 0.028 0.000 1.073 486 L CA 1.045 55.896 54.840 0.018 0.000 0.748 486 L CB -0.488 41.573 42.059 0.003 0.000 0.891 486 L HN 0.250 nan 8.230 nan 0.000 0.431 487 I N -0.792 119.799 120.570 0.036 0.000 2.286 487 I HA -0.332 3.838 4.170 -0.000 0.000 0.248 487 I C 2.527 178.661 176.117 0.029 0.000 1.115 487 I CA 1.514 62.825 61.300 0.018 0.000 1.392 487 I CB -1.395 36.620 38.000 0.025 0.000 1.065 487 I HN 0.460 nan 8.210 nan 0.000 0.418 488 H N 1.578 120.634 119.070 -0.022 0.000 2.321 488 H HA -0.132 4.424 4.556 -0.000 0.000 0.300 488 H C 2.364 177.678 175.328 -0.022 0.000 1.087 488 H CA 1.540 57.575 56.048 -0.021 0.000 1.319 488 H CB -0.065 29.688 29.762 -0.016 0.000 1.379 488 H HN 0.233 nan 8.280 nan 0.000 0.501 489 L N 0.110 121.369 121.223 0.060 0.000 2.079 489 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 489 L C 2.951 179.783 176.870 -0.064 0.000 1.081 489 L CA 1.333 56.173 54.840 0.000 0.000 0.752 489 L CB -0.293 41.788 42.059 0.037 0.000 0.896 489 L HN 0.330 nan 8.230 nan 0.000 0.433 490 M N -1.274 118.293 119.600 -0.056 0.000 2.236 490 M HA -0.086 4.393 4.480 -0.000 0.000 0.266 490 M C 2.509 178.753 176.300 -0.093 0.000 1.070 490 M CA 1.414 56.675 55.300 -0.064 0.000 1.137 490 M CB -0.409 32.159 32.600 -0.053 0.000 1.378 490 M HN 0.271 nan 8.290 nan 0.000 0.426 491 A N 0.908 123.655 122.820 -0.122 0.000 1.858 491 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 491 A C 2.147 179.641 177.584 -0.150 0.000 1.190 491 A CA 2.073 54.030 52.037 -0.134 0.000 0.617 491 A CB -0.717 18.195 19.000 -0.146 0.000 0.827 491 A HN 0.421 nan 8.150 nan 0.000 0.443 492 K N -0.365 119.899 120.400 -0.227 0.000 2.074 492 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 492 K C 1.824 178.358 176.600 -0.111 0.000 1.048 492 K CA 1.367 57.531 56.287 -0.204 0.000 0.926 492 K CB -0.318 32.011 32.500 -0.286 0.000 0.713 492 K HN 0.399 nan 8.250 nan 0.000 0.444 493 A N -0.127 122.639 122.820 -0.090 0.000 2.239 493 A HA 0.130 4.450 4.320 -0.000 0.000 0.209 493 A C 1.283 178.837 177.584 -0.050 0.000 1.171 493 A CA 1.012 53.017 52.037 -0.055 0.000 0.768 493 A CB -0.541 18.434 19.000 -0.041 0.000 0.790 493 A HN 0.603 nan 8.150 nan 0.000 0.478 494 G N -1.919 106.844 108.800 -0.062 0.000 2.136 494 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.242 494 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.242 494 G C -0.106 174.766 174.900 -0.047 0.000 0.989 494 G CA 0.234 45.304 45.100 -0.051 0.000 0.682 494 G HN 0.345 nan 8.290 nan 0.000 0.522 495 L N 1.592 122.783 121.223 -0.053 0.000 2.453 495 L HA 0.589 4.929 4.340 -0.000 0.000 0.261 495 L C 1.654 178.489 176.870 -0.059 0.000 1.179 495 L CA 0.451 55.261 54.840 -0.050 0.000 0.813 495 L CB 0.363 42.391 42.059 -0.052 0.000 1.110 495 L HN 0.420 nan 8.230 nan 0.000 0.466 496 T N -1.689 112.834 114.554 -0.051 0.000 2.788 496 T HA 0.259 4.609 4.350 -0.000 0.000 0.287 496 T C 1.385 176.032 174.700 -0.088 0.000 1.007 496 T CA -0.585 61.484 62.100 -0.053 0.000 1.005 496 T CB 0.351 69.200 68.868 -0.031 0.000 1.012 496 T HN 0.431 nan 8.240 nan 0.000 0.530 497 L N 0.163 121.330 121.223 -0.094 0.000 2.131 497 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 497 L C 3.177 179.915 176.870 -0.219 0.000 1.092 497 L CA 1.497 56.223 54.840 -0.190 0.000 0.759 497 L CB -0.540 41.465 42.059 -0.088 0.000 0.903 497 L HN 0.851 nan 8.230 nan 0.000 0.435 498 Q N -0.102 119.670 119.800 -0.046 0.000 1.990 498 Q HA -0.249 4.091 4.340 -0.000 0.000 0.200 498 Q C 2.213 178.210 176.000 -0.006 0.000 0.980 498 Q CA 1.662 57.486 55.803 0.034 0.000 0.832 498 Q CB -0.000 28.762 28.738 0.039 0.000 0.897 498 Q HN 0.517 nan 8.270 nan 0.000 0.427 499 Q N 0.005 119.787 119.800 -0.029 0.000 2.152 499 Q HA -0.264 4.076 4.340 -0.000 0.000 0.206 499 Q C 2.166 178.133 176.000 -0.055 0.000 0.985 499 Q CA 1.801 57.588 55.803 -0.027 0.000 0.863 499 Q CB -0.136 28.585 28.738 -0.029 0.000 0.904 499 Q HN 0.465 nan 8.270 nan 0.000 0.422 500 Q N -0.229 119.493 119.800 -0.130 0.000 1.956 500 Q HA -0.209 4.131 4.340 -0.000 0.000 0.208 500 Q C 2.128 178.048 176.000 -0.132 0.000 0.998 500 Q CA 1.590 57.288 55.803 -0.176 0.000 0.855 500 Q CB -0.247 28.314 28.738 -0.295 0.000 0.928 500 Q HN 0.569 nan 8.270 nan 0.000 0.418 501 H N 0.585 119.657 119.070 0.004 0.000 2.390 501 H HA -0.124 4.432 4.556 -0.000 0.000 0.298 501 H C 1.958 177.291 175.328 0.007 0.000 1.106 501 H CA 1.443 57.495 56.048 0.006 0.000 1.297 501 H CB -0.148 29.616 29.762 0.004 0.000 1.375 501 H HN 0.425 nan 8.280 nan 0.000 0.509 502 E N 0.498 120.765 120.200 0.111 0.000 2.077 502 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 502 E C 2.432 179.061 176.600 0.048 0.000 0.989 502 E CA 0.490 56.931 56.400 0.069 0.000 0.800 502 E CB -0.029 29.698 29.700 0.046 0.000 0.746 502 E HN 0.318 nan 8.360 nan 0.000 0.452 503 R N 0.731 121.250 120.500 0.031 0.000 2.115 503 R HA -0.105 4.234 4.340 -0.000 0.000 0.226 503 R C 2.407 178.728 176.300 0.036 0.000 1.100 503 R CA 0.500 56.616 56.100 0.028 0.000 0.980 503 R CB -0.093 30.213 30.300 0.010 0.000 0.875 503 R HN 0.106 nan 8.270 nan 0.000 0.445 504 L N 0.530 121.777 121.223 0.040 0.000 2.131 504 L HA -0.010 4.330 4.340 -0.000 0.000 0.210 504 L C 2.088 178.991 176.870 0.054 0.000 1.092 504 L CA 2.026 56.894 54.840 0.047 0.000 0.759 504 L CB -0.465 41.631 42.059 0.062 0.000 0.903 504 L HN 0.196 nan 8.230 nan 0.000 0.435 505 A N -1.043 121.812 122.820 0.059 0.000 1.897 505 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 505 A C 2.168 179.781 177.584 0.049 0.000 1.181 505 A CA 1.495 53.562 52.037 0.051 0.000 0.620 505 A CB -0.499 18.529 19.000 0.047 0.000 0.821 505 A HN 0.628 nan 8.150 nan 0.000 0.443 506 Q N -0.237 119.593 119.800 0.051 0.000 2.084 506 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 506 Q C 2.069 178.119 176.000 0.084 0.000 0.978 506 Q CA 1.410 57.247 55.803 0.056 0.000 0.844 506 Q CB -0.359 28.411 28.738 0.054 0.000 0.898 506 Q HN 0.653 nan 8.270 nan 0.000 0.426 507 L N 0.274 121.550 121.223 0.087 0.000 2.017 507 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 507 L C 2.324 179.259 176.870 0.109 0.000 1.073 507 L CA 1.023 55.931 54.840 0.114 0.000 0.745 507 L CB -0.425 41.673 42.059 0.064 0.000 0.894 507 L HN 0.273 nan 8.230 nan 0.000 0.432 508 L N -0.604 120.665 121.223 0.075 0.000 2.093 508 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 508 L C 2.491 179.403 176.870 0.069 0.000 1.085 508 L CA 0.977 55.858 54.840 0.069 0.000 0.755 508 L CB -0.384 41.708 42.059 0.054 0.000 0.904 508 L HN 0.291 nan 8.230 nan 0.000 0.435 509 L N -0.378 120.881 121.223 0.061 0.000 2.191 509 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 509 L C 2.439 179.348 176.870 0.064 0.000 1.103 509 L CA 1.115 55.985 54.840 0.049 0.000 0.769 509 L CB -0.305 41.772 42.059 0.030 0.000 0.908 509 L HN 0.274 nan 8.230 nan 0.000 0.438 510 I N -0.309 120.314 120.570 0.089 0.000 2.252 510 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 510 I C 2.373 178.560 176.117 0.117 0.000 1.102 510 I CA 1.125 62.485 61.300 0.100 0.000 1.385 510 I CB -0.239 37.849 38.000 0.146 0.000 1.064 510 I HN 0.233 nan 8.210 nan 0.000 0.414 511 L N 0.088 121.381 121.223 0.118 0.000 2.197 511 L HA -0.283 4.056 4.340 -0.000 0.000 0.215 511 L C 2.699 179.612 176.870 0.072 0.000 1.095 511 L CA 1.301 56.198 54.840 0.094 0.000 0.764 511 L CB -0.689 41.418 42.059 0.080 0.000 0.897 511 L HN 0.303 nan 8.230 nan 0.000 0.436 512 S N -0.659 115.086 115.700 0.074 0.000 2.345 512 S HA -0.264 4.206 4.470 -0.000 0.000 0.220 512 S C 2.047 176.698 174.600 0.085 0.000 1.031 512 S CA 1.426 59.664 58.200 0.064 0.000 0.996 512 S CB -0.238 62.992 63.200 0.049 0.000 0.882 512 S HN 0.603 nan 8.310 nan 0.000 0.445 513 H N 0.759 119.825 119.070 -0.005 0.000 2.456 513 H HA 0.108 4.664 4.556 -0.000 0.000 0.296 513 H C 1.790 177.136 175.328 0.031 0.000 1.079 513 H CA 1.853 57.895 56.048 -0.009 0.000 1.322 513 H CB -0.321 29.406 29.762 -0.058 0.000 1.388 513 H HN 0.440 nan 8.280 nan 0.000 0.538 514 I N -0.449 120.121 120.570 -0.001 0.000 2.252 514 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 514 I C 2.578 178.646 176.117 -0.082 0.000 1.102 514 I CA 1.045 62.306 61.300 -0.065 0.000 1.385 514 I CB -0.197 37.802 38.000 -0.003 0.000 1.064 514 I HN 0.173 nan 8.210 nan 0.000 0.414 515 R N 0.675 121.158 120.500 -0.028 0.000 2.103 515 R HA -0.262 4.077 4.340 -0.000 0.000 0.242 515 R C 2.234 178.508 176.300 -0.045 0.000 1.142 515 R CA 1.926 58.008 56.100 -0.030 0.000 0.960 515 R CB -0.878 29.429 30.300 0.012 0.000 0.858 515 R HN 0.413 nan 8.270 nan 0.000 0.439 516 H N -0.216 118.767 119.070 -0.146 0.000 2.253 516 H HA -0.072 4.484 4.556 -0.000 0.000 0.296 516 H C 1.898 177.102 175.328 -0.208 0.000 1.067 516 H CA 2.825 58.772 56.048 -0.168 0.000 1.245 516 H CB -0.291 29.342 29.762 -0.215 0.000 1.364 516 H HN 0.152 nan 8.280 nan 0.000 0.494 517 M N -0.596 118.864 119.600 -0.234 0.000 2.146 517 M HA -0.267 4.213 4.480 -0.000 0.000 0.256 517 M C 2.618 178.780 176.300 -0.229 0.000 1.075 517 M CA 1.852 57.003 55.300 -0.249 0.000 1.082 517 M CB -0.429 32.028 32.600 -0.238 0.000 1.355 517 M HN 0.320 nan 8.290 nan 0.000 0.402 518 S N 0.654 116.224 115.700 -0.216 0.000 2.348 518 S HA -0.138 4.332 4.470 -0.000 0.000 0.221 518 S C 1.640 176.104 174.600 -0.225 0.000 1.033 518 S CA 1.543 59.601 58.200 -0.238 0.000 1.010 518 S CB -0.253 62.811 63.200 -0.228 0.000 0.891 518 S HN 0.480 nan 8.310 nan 0.000 0.442 519 N N 1.482 120.061 118.700 -0.201 0.000 2.120 519 N HA -0.059 4.681 4.740 -0.000 0.000 0.188 519 N C 1.700 177.108 175.510 -0.171 0.000 1.024 519 N CA 0.987 53.938 53.050 -0.164 0.000 0.852 519 N CB -0.351 38.046 38.487 -0.150 0.000 1.003 519 N HN 0.390 nan 8.380 nan 0.000 0.424 520 K N 0.703 120.959 120.400 -0.241 0.000 2.026 520 K HA -0.041 4.279 4.320 -0.000 0.000 0.208 520 K C 2.123 178.665 176.600 -0.097 0.000 1.048 520 K CA 1.117 57.297 56.287 -0.178 0.000 0.929 520 K CB -0.944 31.426 32.500 -0.216 0.000 0.713 520 K HN 0.262 nan 8.250 nan 0.000 0.439 521 G N 1.620 110.340 108.800 -0.133 0.000 2.446 521 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 521 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 521 G C 1.563 176.404 174.900 -0.098 0.000 1.168 521 G CA 0.785 45.821 45.100 -0.108 0.000 0.771 521 G HN 0.105 nan 8.290 nan 0.000 0.551 522 M N 0.640 120.141 119.600 -0.165 0.000 2.106 522 M HA -0.073 4.407 4.480 -0.000 0.000 0.259 522 M C 2.346 178.544 176.300 -0.170 0.000 1.068 522 M CA 1.265 56.433 55.300 -0.220 0.000 1.100 522 M CB -1.197 31.319 32.600 -0.140 0.000 1.351 522 M HN 0.402 nan 8.290 nan 0.000 0.404 523 E N -1.044 119.130 120.200 -0.043 0.000 2.031 523 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 523 E C 2.108 178.733 176.600 0.042 0.000 0.994 523 E CA 1.124 57.542 56.400 0.029 0.000 0.800 523 E CB -0.383 29.331 29.700 0.024 0.000 0.752 523 E HN 0.530 nan 8.360 nan 0.000 0.447 524 H N 0.972 120.015 119.070 -0.045 0.000 2.387 524 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 524 H C 2.225 177.538 175.328 -0.024 0.000 1.090 524 H CA 1.189 57.223 56.048 -0.025 0.000 1.332 524 H CB -0.056 29.690 29.762 -0.027 0.000 1.386 524 H HN 0.128 nan 8.280 nan 0.000 0.516 525 L N 0.431 121.717 121.223 0.105 0.000 1.994 525 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 525 L C 2.213 179.088 176.870 0.009 0.000 1.071 525 L CA 1.620 56.482 54.840 0.038 0.000 0.745 525 L CB -1.132 40.870 42.059 -0.094 0.000 0.892 525 L HN 0.127 nan 8.230 nan 0.000 0.431 526 Y N -0.028 120.309 120.300 0.062 0.000 2.274 526 Y HA -0.188 4.361 4.550 -0.000 0.000 0.290 526 Y C 3.014 178.905 175.900 -0.015 0.000 1.145 526 Y CA 1.012 59.131 58.100 0.032 0.000 1.203 526 Y CB -1.528 36.958 38.460 0.044 0.000 0.984 526 Y HN 0.490 nan 8.280 nan 0.000 0.533 527 S N -0.990 114.763 115.700 0.089 0.000 2.419 527 S HA -0.179 4.291 4.470 -0.000 0.000 0.233 527 S C 1.920 176.492 174.600 -0.047 0.000 1.016 527 S CA 1.138 59.336 58.200 -0.003 0.000 0.974 527 S CB -0.357 62.798 63.200 -0.076 0.000 0.786 527 S HN 0.226 nan 8.310 nan 0.000 0.492 528 M N 1.829 121.382 119.600 -0.079 0.000 2.156 528 M HA 0.103 4.583 4.480 -0.000 0.000 0.264 528 M C 2.039 178.344 176.300 0.009 0.000 1.067 528 M CA 1.344 56.604 55.300 -0.066 0.000 1.131 528 M CB -1.165 31.396 32.600 -0.064 0.000 1.368 528 M HN 0.384 nan 8.290 nan 0.000 0.416 529 K N -0.577 119.863 120.400 0.066 0.000 2.442 529 K HA -0.085 4.235 4.320 -0.000 0.000 0.198 529 K C 2.027 178.654 176.600 0.044 0.000 1.044 529 K CA 0.778 57.111 56.287 0.077 0.000 0.948 529 K CB -0.144 32.444 32.500 0.146 0.000 0.762 529 K HN 0.358 nan 8.250 nan 0.000 0.472 530 C N 0.830 120.150 119.300 0.033 0.000 2.631 530 C HA 0.016 4.476 4.460 -0.000 0.000 0.283 530 C C 2.306 177.298 174.990 0.004 0.000 1.295 530 C CA 0.236 59.262 59.018 0.014 0.000 1.697 530 C CB -0.374 27.372 27.740 0.012 0.000 2.128 530 C HN 0.419 nan 8.230 nan 0.000 0.503 531 K N 1.201 121.599 120.400 -0.004 0.000 1.997 531 K HA -0.079 4.241 4.320 -0.000 0.000 0.219 531 K C 0.856 177.453 176.600 -0.006 0.000 1.023 531 K CA 0.493 56.775 56.287 -0.010 0.000 1.003 531 K CB -0.735 31.751 32.500 -0.022 0.000 0.842 531 K HN 0.342 nan 8.250 nan 0.000 0.445 532 N N 1.372 120.066 118.700 -0.010 0.000 2.381 532 N HA -0.080 4.660 4.740 -0.000 0.000 0.288 532 N C -0.309 175.205 175.510 0.006 0.000 1.346 532 N CA 0.154 53.202 53.050 -0.004 0.000 0.970 532 N CB 0.244 38.725 38.487 -0.010 0.000 1.351 532 N HN 0.109 nan 8.380 nan 0.000 0.488 533 V N 3.166 123.084 119.914 0.007 0.000 5.773 533 V HA 0.051 4.171 4.120 -0.000 0.000 0.097 533 V C 0.007 176.107 176.094 0.010 0.000 1.006 533 V CA -0.314 61.993 62.300 0.011 0.000 1.103 533 V CB -0.191 31.638 31.823 0.011 0.000 1.712 533 V HN 0.233 nan 8.190 nan 0.000 0.617 534 V N 3.311 123.230 119.914 0.007 0.000 2.485 534 V HA 0.105 4.225 4.120 -0.000 0.000 0.287 534 V C -0.985 175.113 176.094 0.006 0.000 1.022 534 V CA -0.209 62.095 62.300 0.006 0.000 1.067 534 V CB 0.400 32.225 31.823 0.004 0.000 0.967 534 V HN 0.523 nan 8.190 nan 0.000 0.479 535 P HA -0.262 nan 4.420 nan 0.000 0.219 535 P C 1.703 179.007 177.300 0.006 0.000 1.153 535 P CA 2.684 65.788 63.100 0.008 0.000 0.865 535 P CB -0.138 31.567 31.700 0.008 0.000 0.788 536 L N -3.469 117.757 121.223 0.005 0.000 3.833 536 L HA -0.456 3.884 4.340 -0.000 0.000 0.053 536 L C 2.407 179.279 176.870 0.004 0.000 4.081 536 L CA 4.401 59.243 54.840 0.004 0.000 0.971 536 L CB -3.050 39.011 42.059 0.003 0.000 3.354 536 L HN 0.136 nan 8.230 nan 0.000 0.800 537 Y N -1.046 119.256 120.300 0.004 0.000 2.062 537 Y HA -0.110 4.440 4.550 -0.000 0.000 0.276 537 Y C 3.268 179.171 175.900 0.005 0.000 1.189 537 Y CA 4.541 62.643 58.100 0.005 0.000 1.130 537 Y CB -2.070 36.393 38.460 0.005 0.000 0.959 537 Y HN 1.884 nan 8.280 nan 0.000 0.499 538 D N 0.151 120.555 120.400 0.007 0.000 2.104 538 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 538 D C 2.053 178.357 176.300 0.006 0.000 0.994 538 D CA 1.821 55.826 54.000 0.007 0.000 0.830 538 D CB -0.747 40.059 40.800 0.009 0.000 0.959 538 D HN 0.645 nan 8.370 nan 0.000 0.452 539 L N -0.627 120.599 121.223 0.006 0.000 2.191 539 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 539 L C 2.790 179.663 176.870 0.004 0.000 1.103 539 L CA 0.572 55.415 54.840 0.005 0.000 0.769 539 L CB -0.256 41.806 42.059 0.005 0.000 0.908 539 L HN 0.316 nan 8.230 nan 0.000 0.438 540 L N -0.841 120.385 121.223 0.004 0.000 2.127 540 L HA -0.114 4.226 4.340 -0.000 0.000 0.203 540 L C 3.029 179.901 176.870 0.003 0.000 1.080 540 L CA 0.671 55.513 54.840 0.003 0.000 0.768 540 L CB -0.838 41.223 42.059 0.003 0.000 0.924 540 L HN 0.240 nan 8.230 nan 0.000 0.444 541 L N 0.188 121.413 121.223 0.004 0.000 2.013 541 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 541 L C 2.779 179.651 176.870 0.004 0.000 1.073 541 L CA 2.958 57.800 54.840 0.004 0.000 0.753 541 L CB -2.085 39.977 42.059 0.005 0.000 0.890 541 L HN 0.416 nan 8.230 nan 0.000 0.432 542 E N -0.674 119.529 120.200 0.004 0.000 1.964 542 E HA -0.336 4.014 4.350 -0.000 0.000 0.209 542 E C 2.114 178.716 176.600 0.003 0.000 0.988 542 E CA 1.946 58.348 56.400 0.004 0.000 0.875 542 E CB -0.991 28.712 29.700 0.005 0.000 0.813 542 E HN 0.753 nan 8.360 nan 0.000 0.533 543 M N -0.337 119.265 119.600 0.003 0.000 2.146 543 M HA -0.169 4.311 4.480 -0.000 0.000 0.251 543 M C 1.444 177.746 176.300 0.002 0.000 1.083 543 M CA 1.158 56.459 55.300 0.003 0.000 1.076 543 M CB -0.732 31.869 32.600 0.002 0.000 1.332 543 M HN 0.350 nan 8.290 nan 0.000 0.400 544 L N 0.000 121.224 121.223 0.002 0.000 2.949 544 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 544 L CA 0.000 54.841 54.840 0.002 0.000 0.813 544 L CB 0.000 42.060 42.059 0.002 0.000 0.961 544 L HN 0.000 nan 8.230 nan 0.000 0.502