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 3pch_1_Q DATA FIRST_RESID 301 DATA SEQUENCE PAQDNSRFVI RDRNWHPKAL TPDYKTSIAR SPRQALVSIP QSISETTGPN DATA SEQUENCE FSHLGFGAHD HDLLLNFXXX GLPIGERIIV AGRVVDQYGK PVPNTLVEMW DATA SEQUENCE QANAGGRYRH KNDRYLAPLD PNFGGVGRCL TDSDGYYSFR TIKPGPYPWR DATA SEQUENCE NGPNDWRPAH IHFGISGPSI ATKLITQLYF EGDPLIPMCP IVKSIANPEA DATA SEQUENCE VQQLIAKLDM NNANPMDCLA YRFDIVLRGQ RKTHFE 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 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P C 0.000 177.296 177.300 -0.007 0.000 1.155 301 P CA 0.000 63.096 63.100 -0.008 0.000 0.800 301 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 302 A N -0.191 122.623 122.820 -0.011 0.000 2.366 302 A HA 0.620 4.941 4.320 0.002 0.000 0.249 302 A C 0.322 177.907 177.584 0.002 0.000 1.084 302 A CA 0.780 52.814 52.037 -0.005 0.000 0.794 302 A CB -0.149 18.846 19.000 -0.008 0.000 1.034 302 A HN 1.056 nan 8.150 nan 0.000 0.491 303 Q N 0.140 119.944 119.800 0.008 0.000 2.372 303 Q HA 0.523 4.864 4.340 0.002 0.000 0.273 303 Q C -1.036 174.975 176.000 0.018 0.000 1.078 303 Q CA -0.287 55.521 55.803 0.008 0.000 0.806 303 Q CB 1.312 30.050 28.738 0.002 0.000 1.332 303 Q HN 0.899 nan 8.270 nan 0.000 0.435 304 D N 0.687 121.097 120.400 0.017 0.000 2.402 304 D HA 0.222 4.863 4.640 0.002 0.000 0.235 304 D C 0.267 176.568 176.300 0.002 0.000 1.226 304 D CA 0.317 54.332 54.000 0.024 0.000 0.918 304 D CB 0.304 41.117 40.800 0.023 0.000 1.043 304 D HN 0.632 nan 8.370 nan 0.000 0.506 305 N N 0.800 119.497 118.700 -0.005 0.000 2.145 305 N HA 0.122 4.863 4.740 0.002 0.000 0.219 305 N C -0.572 174.888 175.510 -0.084 0.000 1.266 305 N CA -0.474 52.552 53.050 -0.040 0.000 0.902 305 N CB 0.865 39.332 38.487 -0.033 0.000 1.078 305 N HN 0.037 nan 8.380 nan 0.000 0.513 306 S N -0.052 115.593 115.700 -0.091 0.000 2.600 306 S HA 0.628 5.099 4.470 0.002 0.000 0.300 306 S C -0.833 173.615 174.600 -0.252 0.000 1.087 306 S CA -0.846 57.212 58.200 -0.237 0.000 0.965 306 S CB 1.920 64.914 63.200 -0.342 0.000 1.089 306 S HN 0.039 nan 8.310 nan 0.000 0.496 307 R N 0.608 120.859 120.500 -0.415 0.000 2.750 307 R HA 0.567 4.908 4.340 0.002 0.000 0.281 307 R C -1.734 174.253 176.300 -0.522 0.000 0.972 307 R CA -0.536 55.403 56.100 -0.270 0.000 0.912 307 R CB 1.032 31.237 30.300 -0.158 0.000 1.187 307 R HN 0.559 nan 8.270 nan 0.000 0.464 308 F N 0.472 120.440 119.950 0.030 0.000 2.493 308 F HA 0.298 4.826 4.527 0.001 0.000 0.329 308 F C 0.574 176.398 175.800 0.040 0.000 1.126 308 F CA -1.045 56.983 58.000 0.046 0.000 0.937 308 F CB 1.626 40.649 39.000 0.038 0.000 1.146 308 F HN 0.017 nan 8.300 nan 0.000 0.442 309 V N 4.938 124.958 119.914 0.176 0.000 2.752 309 V HA -0.133 3.988 4.120 0.002 0.000 0.306 309 V C 0.691 176.848 176.094 0.104 0.000 1.099 309 V CA -0.032 62.321 62.300 0.088 0.000 1.240 309 V CB -0.302 31.513 31.823 -0.014 0.000 0.887 309 V HN 0.351 nan 8.190 nan 0.000 0.499 310 I N 5.314 125.929 120.570 0.075 0.000 2.710 310 I HA 0.106 4.278 4.170 0.002 0.000 0.286 310 I C 1.086 177.247 176.117 0.074 0.000 1.181 310 I CA 0.364 61.709 61.300 0.075 0.000 1.430 310 I CB -0.199 37.836 38.000 0.060 0.000 1.367 310 I HN 0.640 nan 8.210 nan 0.000 0.577 311 R N 3.455 124.011 120.500 0.094 0.000 2.590 311 R HA 0.019 4.360 4.340 0.002 0.000 0.274 311 R C -0.089 176.301 176.300 0.150 0.000 1.061 311 R CA -0.343 55.844 56.100 0.143 0.000 1.081 311 R CB 0.417 30.802 30.300 0.142 0.000 0.984 311 R HN 0.472 nan 8.270 nan 0.000 0.448 312 D N 2.427 122.945 120.400 0.196 0.000 2.441 312 D HA 0.064 4.705 4.640 0.002 0.000 0.221 312 D C 0.433 176.915 176.300 0.303 0.000 1.156 312 D CA -0.184 53.927 54.000 0.184 0.000 0.896 312 D CB 0.586 41.448 40.800 0.103 0.000 1.028 312 D HN 0.354 nan 8.370 nan 0.000 0.509 313 R N 2.452 123.083 120.500 0.218 0.000 2.339 313 R HA 0.057 4.398 4.340 0.002 0.000 0.199 313 R C 0.881 177.290 176.300 0.182 0.000 1.018 313 R CA 0.280 56.502 56.100 0.204 0.000 1.036 313 R CB 0.228 30.604 30.300 0.127 0.000 0.899 313 R HN 0.309 nan 8.270 nan 0.000 0.473 314 N N -0.496 118.316 118.700 0.187 0.000 2.325 314 N HA -0.083 4.658 4.740 0.002 0.000 0.182 314 N C 0.809 176.435 175.510 0.192 0.000 1.088 314 N CA 0.405 53.549 53.050 0.156 0.000 0.879 314 N CB 0.205 38.770 38.487 0.130 0.000 0.983 314 N HN 0.396 nan 8.380 nan 0.000 0.471 315 W N 1.812 123.122 121.300 0.017 0.000 2.526 315 W HA 0.021 4.680 4.660 -0.000 0.000 0.294 315 W C 0.379 176.854 176.519 -0.073 0.000 1.181 315 W CA 0.663 57.972 57.345 -0.059 0.000 1.373 315 W CB -0.153 29.231 29.460 -0.127 0.000 1.112 315 W HN -0.014 nan 8.180 nan 0.000 0.545 316 H N 1.513 120.658 119.070 0.126 0.000 2.679 316 H HA 0.099 4.657 4.556 0.002 0.000 0.369 316 H C -1.794 173.525 175.328 -0.014 0.000 1.178 316 H CA -0.769 55.295 56.048 0.026 0.000 1.419 316 H CB 0.049 29.867 29.762 0.094 0.000 1.458 316 H HN -0.121 nan 8.280 nan 0.000 0.605 317 P HA 0.027 nan 4.420 nan 0.000 0.271 317 P C -0.002 177.351 177.300 0.089 0.000 1.216 317 P CA -0.372 62.767 63.100 0.066 0.000 0.776 317 P CB 1.124 32.863 31.700 0.066 0.000 0.881 318 K N 1.570 122.011 120.400 0.068 0.000 2.118 318 K HA 0.296 4.617 4.320 0.002 0.000 0.240 318 K C 1.517 178.152 176.600 0.059 0.000 1.035 318 K CA -0.355 55.969 56.287 0.061 0.000 0.899 318 K CB 0.089 32.618 32.500 0.049 0.000 1.085 318 K HN 0.441 nan 8.250 nan 0.000 0.498 319 A N 0.750 123.596 122.820 0.044 0.000 1.872 319 A HA -0.061 4.260 4.320 0.002 0.000 0.214 319 A C 0.758 178.357 177.584 0.026 0.000 1.187 319 A CA 0.805 52.862 52.037 0.033 0.000 0.614 319 A CB -0.143 18.868 19.000 0.019 0.000 0.826 319 A HN 0.402 nan 8.150 nan 0.000 0.442 320 L N 2.085 123.323 121.223 0.024 0.000 2.268 320 L HA 0.454 4.795 4.340 0.002 0.000 0.289 320 L C -0.149 176.741 176.870 0.034 0.000 1.064 320 L CA 0.755 55.605 54.840 0.017 0.000 0.824 320 L CB 0.652 42.717 42.059 0.010 0.000 1.202 320 L HN 0.243 nan 8.230 nan 0.000 0.433 321 T N 2.682 117.264 114.554 0.045 0.000 3.198 321 T HA 0.382 4.733 4.350 0.002 0.000 0.352 321 T C -2.010 172.738 174.700 0.081 0.000 1.197 321 T CA -1.382 60.762 62.100 0.074 0.000 1.427 321 T CB 0.914 69.851 68.868 0.114 0.000 0.983 321 T HN 0.350 nan 8.240 nan 0.000 0.560 322 P HA -0.154 nan 4.420 nan 0.000 0.218 322 P C 1.042 178.376 177.300 0.056 0.000 1.150 322 P CA 1.218 64.338 63.100 0.033 0.000 0.841 322 P CB 0.139 31.850 31.700 0.018 0.000 0.784 323 D N -2.592 117.857 120.400 0.082 0.000 2.219 323 D HA -0.138 4.503 4.640 0.002 0.000 0.205 323 D C 0.586 176.998 176.300 0.187 0.000 0.970 323 D CA 0.827 54.884 54.000 0.094 0.000 0.851 323 D CB -0.632 40.211 40.800 0.073 0.000 0.943 323 D HN 0.213 nan 8.370 nan 0.000 0.488 324 Y N 2.499 122.842 120.300 0.072 0.000 2.650 324 Y HA 0.158 4.709 4.550 0.002 0.000 0.343 324 Y C 1.071 177.028 175.900 0.095 0.000 1.078 324 Y CA -1.043 57.144 58.100 0.145 0.000 1.356 324 Y CB -0.405 38.146 38.460 0.153 0.000 1.204 324 Y HN -0.230 nan 8.280 nan 0.000 0.508 325 K N 1.491 121.980 120.400 0.148 0.000 2.097 325 K HA -0.238 4.083 4.320 0.002 0.000 0.214 325 K C 1.655 178.177 176.600 -0.130 0.000 1.052 325 K CA 2.494 58.775 56.287 -0.010 0.000 0.932 325 K CB -0.156 32.334 32.500 -0.016 0.000 0.716 325 K HN 0.528 nan 8.250 nan 0.000 0.455 326 T N 0.612 115.009 114.554 -0.262 0.000 2.881 326 T HA -0.137 4.214 4.350 0.002 0.000 0.270 326 T C 2.043 176.539 174.700 -0.340 0.000 1.068 326 T CA 1.502 63.424 62.100 -0.297 0.000 1.131 326 T CB -0.259 68.450 68.868 -0.265 0.000 0.871 326 T HN 0.447 nan 8.240 nan 0.000 0.479 327 S N 1.239 116.648 115.700 -0.485 0.000 2.423 327 S HA -0.046 4.425 4.470 0.002 0.000 0.231 327 S C 2.011 176.529 174.600 -0.137 0.000 1.014 327 S CA 0.563 58.586 58.200 -0.295 0.000 0.965 327 S CB -0.714 62.344 63.200 -0.237 0.000 0.785 327 S HN 0.515 nan 8.310 nan 0.000 0.495 328 I N 2.201 122.703 120.570 -0.112 0.000 2.127 328 I HA -0.185 3.986 4.170 0.002 0.000 0.241 328 I C 3.014 179.099 176.117 -0.054 0.000 1.075 328 I CA 1.599 62.862 61.300 -0.062 0.000 1.334 328 I CB -0.563 37.409 38.000 -0.046 0.000 1.040 328 I HN 0.480 nan 8.210 nan 0.000 0.405 329 A N 0.311 123.094 122.820 -0.062 0.000 2.123 329 A HA 0.004 4.325 4.320 0.002 0.000 0.214 329 A C 1.861 179.416 177.584 -0.048 0.000 1.152 329 A CA 0.591 52.600 52.037 -0.047 0.000 0.728 329 A CB -0.296 18.678 19.000 -0.043 0.000 0.814 329 A HN 0.383 nan 8.150 nan 0.000 0.464 330 R N 0.614 121.074 120.500 -0.067 0.000 2.609 330 R HA 0.183 4.524 4.340 0.002 0.000 0.326 330 R C -0.469 175.807 176.300 -0.041 0.000 1.090 330 R CA 0.392 56.459 56.100 -0.054 0.000 1.072 330 R CB 0.224 30.488 30.300 -0.060 0.000 1.330 330 R HN 0.454 nan 8.270 nan 0.000 0.572 331 S N 0.159 115.838 115.700 -0.034 0.000 2.503 331 S HA 0.595 5.066 4.470 0.002 0.000 0.301 331 S C -2.496 172.097 174.600 -0.012 0.000 1.087 331 S CA -1.806 56.383 58.200 -0.019 0.000 1.042 331 S CB 2.022 65.212 63.200 -0.016 0.000 1.043 331 S HN -0.129 nan 8.310 nan 0.000 0.489 332 P HA 0.378 nan 4.420 nan 0.000 0.270 332 P C 0.358 177.658 177.300 -0.001 0.000 1.223 332 P CA -0.627 62.471 63.100 -0.003 0.000 0.785 332 P CB 0.523 32.224 31.700 0.001 0.000 0.923 333 R N -0.330 120.170 120.500 -0.000 0.000 2.279 333 R HA 0.145 4.486 4.340 0.002 0.000 0.195 333 R C 0.486 176.789 176.300 0.004 0.000 0.905 333 R CA 0.452 56.552 56.100 0.001 0.000 1.044 333 R CB 0.128 30.427 30.300 -0.001 0.000 1.056 333 R HN 0.565 nan 8.270 nan 0.000 0.535 334 Q N 0.503 120.305 119.800 0.004 0.000 2.260 334 Q HA 0.422 4.763 4.340 0.002 0.000 0.242 334 Q C -0.232 175.773 176.000 0.008 0.000 0.932 334 Q CA -0.265 55.542 55.803 0.006 0.000 0.891 334 Q CB 1.311 30.052 28.738 0.005 0.000 1.222 334 Q HN 0.064 nan 8.270 nan 0.000 0.453 335 A N 1.989 124.815 122.820 0.010 0.000 2.366 335 A HA 0.362 4.683 4.320 0.002 0.000 0.249 335 A C 0.105 177.696 177.584 0.012 0.000 1.084 335 A CA -0.426 51.619 52.037 0.013 0.000 0.794 335 A CB 0.122 19.131 19.000 0.014 0.000 1.034 335 A HN 0.669 nan 8.150 nan 0.000 0.491 336 L N 0.862 122.094 121.223 0.014 0.000 2.452 336 L HA 0.250 4.591 4.340 0.002 0.000 0.267 336 L C -0.241 176.637 176.870 0.014 0.000 1.188 336 L CA -0.501 54.347 54.840 0.013 0.000 0.821 336 L CB 0.487 42.554 42.059 0.013 0.000 1.102 336 L HN 0.376 nan 8.230 nan 0.000 0.470 337 V N 1.538 121.460 119.914 0.012 0.000 2.350 337 V HA 0.153 4.274 4.120 0.002 0.000 0.276 337 V C 0.244 176.348 176.094 0.016 0.000 1.028 337 V CA -0.375 61.934 62.300 0.014 0.000 0.860 337 V CB 1.275 33.104 31.823 0.011 0.000 0.990 337 V HN 0.792 nan 8.190 nan 0.000 0.453 338 S N 6.655 122.366 115.700 0.019 0.000 2.549 338 S HA 0.623 5.094 4.470 0.002 0.000 0.279 338 S C -0.129 174.484 174.600 0.022 0.000 1.321 338 S CA -0.244 57.969 58.200 0.023 0.000 1.054 338 S CB 0.352 63.568 63.200 0.026 0.000 0.899 338 S HN 0.694 nan 8.310 nan 0.000 0.497 339 I N 0.183 120.768 120.570 0.024 0.000 2.769 339 I HA 0.660 4.832 4.170 0.002 0.000 0.298 339 I C -2.612 173.523 176.117 0.031 0.000 1.128 339 I CA -2.618 58.697 61.300 0.024 0.000 1.031 339 I CB 1.542 39.554 38.000 0.020 0.000 1.235 339 I HN 0.330 nan 8.210 nan 0.000 0.423 340 P HA 0.210 nan 4.420 nan 0.000 0.271 340 P C -1.098 176.226 177.300 0.041 0.000 1.218 340 P CA -0.142 62.980 63.100 0.037 0.000 0.780 340 P CB 0.714 32.434 31.700 0.032 0.000 0.901 341 Q N 0.656 120.488 119.800 0.053 0.000 2.332 341 Q HA 0.369 4.710 4.340 0.002 0.000 0.263 341 Q C 0.395 176.428 176.000 0.054 0.000 0.979 341 Q CA 0.081 55.924 55.803 0.067 0.000 0.885 341 Q CB 0.666 29.467 28.738 0.105 0.000 1.218 341 Q HN 0.648 nan 8.270 nan 0.000 0.405 342 S N 0.963 116.694 115.700 0.051 0.000 2.732 342 S HA 0.366 4.837 4.470 0.002 0.000 0.293 342 S C 0.580 175.208 174.600 0.046 0.000 1.159 342 S CA -0.901 57.323 58.200 0.040 0.000 0.847 342 S CB 0.558 63.774 63.200 0.028 0.000 1.169 342 S HN 0.754 nan 8.310 nan 0.000 0.501 343 I N 1.368 121.959 120.570 0.035 0.000 2.315 343 I HA -0.186 3.985 4.170 0.002 0.000 0.251 343 I C 2.078 178.212 176.117 0.028 0.000 1.125 343 I CA 1.738 63.059 61.300 0.034 0.000 1.392 343 I CB -0.329 37.684 38.000 0.021 0.000 1.065 343 I HN 0.734 nan 8.210 nan 0.000 0.424 344 S N 0.363 116.075 115.700 0.021 0.000 2.368 344 S HA -0.189 4.282 4.470 0.002 0.000 0.225 344 S C 1.692 176.297 174.600 0.009 0.000 1.030 344 S CA 1.764 59.971 58.200 0.012 0.000 0.999 344 S CB -0.192 63.014 63.200 0.010 0.000 0.844 344 S HN 0.539 nan 8.310 nan 0.000 0.459 345 E N 0.111 120.322 120.200 0.019 0.000 2.364 345 E HA 0.040 4.391 4.350 0.002 0.000 0.196 345 E C 1.930 178.533 176.600 0.004 0.000 0.990 345 E CA 0.865 57.268 56.400 0.005 0.000 0.886 345 E CB -0.067 29.645 29.700 0.019 0.000 0.866 345 E HN 0.588 nan 8.360 nan 0.000 0.493 346 T N -1.745 112.858 114.554 0.081 0.000 3.144 346 T HA 0.102 4.453 4.350 0.002 0.000 0.249 346 T C 0.745 175.547 174.700 0.171 0.000 1.089 346 T CA 0.201 62.430 62.100 0.215 0.000 0.989 346 T CB -0.322 68.741 68.868 0.326 0.000 0.992 346 T HN 0.113 nan 8.240 nan 0.000 0.540 347 T N -2.198 112.387 114.554 0.052 0.000 2.910 347 T HA 0.824 5.175 4.350 0.002 0.000 0.287 347 T C -0.035 174.649 174.700 -0.026 0.000 1.050 347 T CA -0.431 61.686 62.100 0.027 0.000 1.011 347 T CB 1.918 70.798 68.868 0.019 0.000 1.195 347 T HN 0.591 nan 8.240 nan 0.000 0.540 348 G N 0.398 109.174 108.800 -0.041 0.000 2.451 348 G HA2 0.612 4.573 3.960 0.002 0.000 0.292 348 G HA3 0.612 4.573 3.960 0.002 0.000 0.292 348 G C -3.147 171.678 174.900 -0.126 0.000 1.427 348 G CA -1.031 44.029 45.100 -0.066 0.000 0.792 348 G HN 0.807 nan 8.290 nan 0.000 0.498 349 P HA 0.254 nan 4.420 nan 0.000 0.271 349 P C -1.100 175.855 177.300 -0.574 0.000 1.218 349 P CA -0.321 62.502 63.100 -0.463 0.000 0.780 349 P CB 1.203 32.485 31.700 -0.697 0.000 0.901 350 N N 1.658 120.001 118.700 -0.596 0.000 2.407 350 N HA 0.197 4.938 4.740 0.002 0.000 0.277 350 N C -0.665 174.533 175.510 -0.521 0.000 0.995 350 N CA -0.625 52.180 53.050 -0.407 0.000 0.903 350 N CB 0.312 38.667 38.487 -0.219 0.000 1.218 350 N HN 0.130 nan 8.380 nan 0.000 0.487 351 F N 1.332 121.283 119.950 0.001 0.000 2.660 351 F HA 0.230 4.758 4.527 0.002 0.000 0.302 351 F C 2.031 177.862 175.800 0.050 0.000 1.103 351 F CA -0.233 57.784 58.000 0.027 0.000 1.340 351 F CB 0.052 39.122 39.000 0.117 0.000 1.048 351 F HN 0.424 nan 8.300 nan 0.000 0.551 352 S N -0.685 115.054 115.700 0.065 0.000 2.402 352 S HA -0.249 4.222 4.470 0.002 0.000 0.233 352 S C 1.285 175.961 174.600 0.126 0.000 1.030 352 S CA 1.617 59.852 58.200 0.058 0.000 1.003 352 S CB -0.604 62.541 63.200 -0.092 0.000 0.813 352 S HN 0.617 nan 8.310 nan 0.000 0.477 353 H N -0.714 118.408 119.070 0.087 0.000 2.529 353 H HA 0.342 4.899 4.556 0.002 0.000 0.277 353 H C -0.000 175.298 175.328 -0.049 0.000 1.004 353 H CA -0.775 55.291 56.048 0.030 0.000 1.167 353 H CB 0.157 29.925 29.762 0.011 0.000 1.445 353 H HN 0.153 nan 8.280 nan 0.000 0.554 354 L N 1.777 122.969 121.223 -0.052 0.000 2.453 354 L HA 0.206 4.548 4.340 0.002 0.000 0.272 354 L C 0.893 177.416 176.870 -0.579 0.000 1.182 354 L CA 0.079 54.706 54.840 -0.355 0.000 0.858 354 L CB 0.663 42.443 42.059 -0.464 0.000 1.120 354 L HN 0.160 nan 8.230 nan 0.000 0.474 355 G N 5.170 113.743 108.800 -0.378 0.000 2.663 355 G HA2 0.328 4.289 3.960 0.002 0.000 0.320 355 G HA3 0.328 4.289 3.960 0.002 0.000 0.320 355 G C -0.588 174.186 174.900 -0.209 0.000 0.937 355 G CA -0.409 44.567 45.100 -0.206 0.000 1.332 355 G HN 0.445 nan 8.290 nan 0.000 0.461 356 F N 1.486 121.465 119.950 0.048 0.000 2.429 356 F HA 0.464 4.992 4.527 0.002 0.000 0.348 356 F C 1.336 177.153 175.800 0.028 0.000 1.109 356 F CA -0.448 57.578 58.000 0.043 0.000 1.232 356 F CB 1.047 40.075 39.000 0.047 0.000 1.157 356 F HN 0.433 nan 8.300 nan 0.000 0.564 357 G N 0.623 109.552 108.800 0.215 0.000 2.569 357 G HA2 0.381 4.342 3.960 0.002 0.000 0.249 357 G HA3 0.381 4.342 3.960 0.002 0.000 0.249 357 G C 0.788 175.740 174.900 0.086 0.000 1.216 357 G CA -0.217 44.943 45.100 0.099 0.000 0.845 357 G HN 0.931 nan 8.290 nan 0.000 0.568 358 A N 0.423 123.198 122.820 -0.076 0.000 1.940 358 A HA -0.091 4.230 4.320 0.002 0.000 0.219 358 A C 1.477 179.004 177.584 -0.094 0.000 1.176 358 A CA 1.435 53.362 52.037 -0.183 0.000 0.631 358 A CB -0.345 18.349 19.000 -0.510 0.000 0.814 358 A HN 0.651 nan 8.150 nan 0.000 0.446 359 H N -0.969 118.208 119.070 0.179 0.000 2.467 359 H HA 0.181 4.738 4.556 0.002 0.000 0.275 359 H C 0.107 175.524 175.328 0.148 0.000 1.131 359 H CA -0.292 55.824 56.048 0.114 0.000 0.989 359 H CB -0.076 29.712 29.762 0.044 0.000 1.696 359 H HN 0.385 nan 8.280 nan 0.000 0.574 360 D N 0.473 121.083 120.400 0.350 0.000 2.149 360 D HA -0.150 4.491 4.640 0.002 0.000 0.198 360 D C 1.709 178.235 176.300 0.378 0.000 0.990 360 D CA 1.387 55.582 54.000 0.325 0.000 0.839 360 D CB -0.077 40.918 40.800 0.325 0.000 0.948 360 D HN 0.774 nan 8.370 nan 0.000 0.460 361 H N -2.320 116.893 119.070 0.238 0.000 2.529 361 H HA 0.275 4.832 4.556 0.002 0.000 0.277 361 H C -0.359 175.183 175.328 0.356 0.000 1.004 361 H CA -0.373 55.887 56.048 0.354 0.000 1.167 361 H CB 0.280 30.060 29.762 0.030 0.000 1.445 361 H HN -0.211 nan 8.280 nan 0.000 0.554 362 D N 1.120 121.392 120.400 -0.213 0.000 2.462 362 D HA 0.088 4.729 4.640 0.002 0.000 0.249 362 D C 0.403 176.717 176.300 0.025 0.000 1.117 362 D CA -0.624 53.284 54.000 -0.153 0.000 0.900 362 D CB 0.858 41.475 40.800 -0.305 0.000 1.039 362 D HN 0.205 nan 8.370 nan 0.000 0.516 363 L N 2.913 124.195 121.223 0.098 0.000 2.549 363 L HA -0.030 4.311 4.340 0.002 0.000 0.229 363 L C 1.887 178.866 176.870 0.182 0.000 1.158 363 L CA 0.600 55.510 54.840 0.116 0.000 0.842 363 L CB -0.278 41.869 42.059 0.147 0.000 0.952 363 L HN 0.433 nan 8.230 nan 0.000 0.452 364 L N -1.554 119.745 121.223 0.127 0.000 2.341 364 L HA 0.018 4.359 4.340 0.002 0.000 0.214 364 L C 1.717 178.625 176.870 0.064 0.000 1.115 364 L CA 1.402 56.311 54.840 0.114 0.000 0.820 364 L CB -0.095 42.001 42.059 0.061 0.000 0.944 364 L HN 0.199 nan 8.230 nan 0.000 0.452 365 L N -0.989 120.238 121.223 0.007 0.000 2.920 365 L HA 0.170 4.511 4.340 0.002 0.000 0.257 365 L C 1.224 178.121 176.870 0.046 0.000 1.150 365 L CA 0.039 54.851 54.840 -0.047 0.000 0.959 365 L CB -0.103 41.767 42.059 -0.314 0.000 1.321 365 L HN 0.276 nan 8.230 nan 0.000 0.555 366 N N 0.223 118.988 118.700 0.108 0.000 2.461 366 N HA -0.046 4.695 4.740 0.002 0.000 0.188 366 N C 0.014 175.636 175.510 0.188 0.000 1.134 366 N CA 0.308 53.454 53.050 0.161 0.000 0.878 366 N CB 0.134 38.719 38.487 0.164 0.000 0.972 366 N HN 0.197 nan 8.380 nan 0.000 0.456 372 L N 1.322 122.572 121.223 0.046 0.000 2.322 372 L HA 0.674 5.015 4.340 0.002 0.000 0.279 372 L C -1.960 174.947 176.870 0.062 0.000 1.036 372 L CA -1.976 52.894 54.840 0.051 0.000 0.807 372 L CB 1.478 43.553 42.059 0.026 0.000 1.226 372 L HN 0.301 nan 8.230 nan 0.000 0.433 373 P HA 0.227 nan 4.420 nan 0.000 0.270 373 P C -0.687 176.603 177.300 -0.016 0.000 1.223 373 P CA -0.048 63.090 63.100 0.064 0.000 0.785 373 P CB 0.481 32.231 31.700 0.084 0.000 0.923 374 I N 0.656 121.195 120.570 -0.052 0.000 2.440 374 I HA 0.635 4.806 4.170 0.002 0.000 0.294 374 I C 0.967 177.005 176.117 -0.133 0.000 0.995 374 I CA 0.376 61.634 61.300 -0.070 0.000 1.306 374 I CB 0.847 38.817 38.000 -0.049 0.000 1.407 374 I HN 0.583 nan 8.210 nan 0.000 0.501 375 G N 4.168 112.900 108.800 -0.114 0.000 2.347 375 G HA2 -0.038 3.923 3.960 0.002 0.000 0.477 375 G HA3 -0.038 3.923 3.960 0.002 0.000 0.477 375 G C -1.293 173.539 174.900 -0.114 0.000 1.349 375 G CA -1.031 43.982 45.100 -0.145 0.000 1.000 375 G HN 0.589 nan 8.290 nan 0.000 0.605 376 E N 0.815 120.944 120.200 -0.119 0.000 2.220 376 E HA 0.290 4.641 4.350 0.002 0.000 0.272 376 E C 0.484 177.050 176.600 -0.057 0.000 1.099 376 E CA -0.078 56.274 56.400 -0.080 0.000 0.907 376 E CB 0.619 30.267 29.700 -0.086 0.000 1.022 376 E HN 0.416 nan 8.360 nan 0.000 0.428 377 R N 3.420 123.906 120.500 -0.024 0.000 2.449 377 R HA 0.287 4.628 4.340 0.002 0.000 0.296 377 R C 0.252 176.580 176.300 0.047 0.000 1.047 377 R CA 0.171 56.276 56.100 0.010 0.000 1.018 377 R CB -0.083 30.225 30.300 0.013 0.000 0.962 377 R HN 0.556 nan 8.270 nan 0.000 0.428 378 I N -0.787 119.835 120.570 0.085 0.000 2.827 378 I HA 0.489 4.660 4.170 0.002 0.000 0.298 378 I C -0.868 175.363 176.117 0.191 0.000 1.235 378 I CA -1.171 60.225 61.300 0.160 0.000 1.021 378 I CB 1.947 40.092 38.000 0.242 0.000 1.259 378 I HN 0.407 nan 8.210 nan 0.000 0.427 379 I N 4.858 125.551 120.570 0.205 0.000 2.392 379 I HA 0.480 4.652 4.170 0.002 0.000 0.295 379 I C -0.648 175.652 176.117 0.306 0.000 0.985 379 I CA -1.055 60.375 61.300 0.218 0.000 1.221 379 I CB 2.029 40.116 38.000 0.144 0.000 1.366 379 I HN 0.338 nan 8.210 nan 0.000 0.467 380 V N 6.014 126.149 119.914 0.369 0.000 2.376 380 V HA 0.737 4.859 4.120 0.002 0.000 0.287 380 V C -0.037 176.299 176.094 0.404 0.000 1.015 380 V CA -0.270 62.305 62.300 0.458 0.000 0.834 380 V CB 1.171 33.324 31.823 0.549 0.000 1.001 380 V HN 0.853 nan 8.190 nan 0.000 0.428 381 A N 3.666 126.594 122.820 0.181 0.000 2.527 381 A HA 1.087 5.408 4.320 0.002 0.000 0.293 381 A C -0.010 177.417 177.584 -0.262 0.000 1.117 381 A CA -0.086 51.824 52.037 -0.211 0.000 0.723 381 A CB 2.268 21.206 19.000 -0.104 0.000 1.313 381 A HN 1.431 nan 8.150 nan 0.000 0.411 382 G N -0.406 108.036 108.800 -0.598 0.000 2.321 382 G HA2 0.529 4.490 3.960 0.002 0.000 0.296 382 G HA3 0.529 4.490 3.960 0.002 0.000 0.296 382 G C -1.608 173.208 174.900 -0.140 0.000 1.287 382 G CA -0.725 44.267 45.100 -0.180 0.000 0.846 382 G HN 0.742 nan 8.290 nan 0.000 0.508 383 R N -1.022 119.444 120.500 -0.057 0.000 2.807 383 R HA 0.693 5.034 4.340 0.002 0.000 0.276 383 R C -1.283 174.991 176.300 -0.043 0.000 0.979 383 R CA -0.652 55.307 56.100 -0.235 0.000 0.928 383 R CB 2.397 32.397 30.300 -0.501 0.000 1.191 383 R HN 0.375 nan 8.270 nan 0.000 0.471 384 V N 4.609 124.502 119.914 -0.033 0.000 2.357 384 V HA 0.410 4.531 4.120 0.002 0.000 0.284 384 V C -0.113 175.954 176.094 -0.045 0.000 1.018 384 V CA -0.537 61.761 62.300 -0.003 0.000 0.841 384 V CB 1.298 33.156 31.823 0.058 0.000 0.991 384 V HN 0.583 nan 8.190 nan 0.000 0.437 385 V N 1.580 121.468 119.914 -0.042 0.000 3.102 385 V HA 0.853 4.974 4.120 0.002 0.000 0.312 385 V C -0.704 175.394 176.094 0.007 0.000 1.135 385 V CA -0.838 61.448 62.300 -0.024 0.000 1.022 385 V CB 2.298 34.094 31.823 -0.046 0.000 1.056 385 V HN 0.769 nan 8.190 nan 0.000 0.436 386 D N 0.692 121.115 120.400 0.039 0.000 2.478 386 D HA 0.276 4.917 4.640 0.002 0.000 0.263 386 D C 0.767 177.065 176.300 -0.004 0.000 1.153 386 D CA -0.332 53.703 54.000 0.058 0.000 1.038 386 D CB 1.076 41.960 40.800 0.140 0.000 1.120 386 D HN 0.631 nan 8.370 nan 0.000 0.564 387 Q N -1.343 118.403 119.800 -0.090 0.000 2.291 387 Q HA -0.141 4.200 4.340 0.002 0.000 0.206 387 Q C 0.891 176.733 176.000 -0.263 0.000 0.976 387 Q CA 1.176 56.838 55.803 -0.235 0.000 0.875 387 Q CB -0.308 28.223 28.738 -0.344 0.000 0.927 387 Q HN 0.511 nan 8.270 nan 0.000 0.450 388 Y N -0.826 119.463 120.300 -0.018 0.000 2.490 388 Y HA 0.166 4.718 4.550 0.002 0.000 0.281 388 Y C 1.589 177.476 175.900 -0.022 0.000 1.174 388 Y CA 0.540 58.628 58.100 -0.021 0.000 1.295 388 Y CB 0.349 38.797 38.460 -0.019 0.000 1.062 388 Y HN 0.176 nan 8.280 nan 0.000 0.522 389 G N 0.492 109.344 108.800 0.087 0.000 2.143 389 G HA2 -0.310 3.651 3.960 0.002 0.000 0.249 389 G HA3 -0.310 3.651 3.960 0.002 0.000 0.249 389 G C 0.307 175.232 174.900 0.042 0.000 0.981 389 G CA 0.161 45.285 45.100 0.040 0.000 0.665 389 G HN 0.339 nan 8.290 nan 0.000 0.528 390 K N 1.114 121.558 120.400 0.074 0.000 2.205 390 K HA 0.503 4.824 4.320 0.002 0.000 0.279 390 K C -2.329 174.287 176.600 0.027 0.000 1.027 390 K CA -1.880 54.437 56.287 0.050 0.000 0.932 390 K CB 1.507 34.046 32.500 0.065 0.000 1.032 390 K HN 0.056 nan 8.250 nan 0.000 0.466 391 P HA 0.028 nan 4.420 nan 0.000 0.271 391 P C -0.860 176.447 177.300 0.013 0.000 1.218 391 P CA -0.400 62.685 63.100 -0.023 0.000 0.780 391 P CB 0.776 32.451 31.700 -0.041 0.000 0.901 392 V N 4.582 124.504 119.914 0.013 0.000 2.257 392 V HA 0.268 4.389 4.120 0.002 0.000 0.269 392 V C -2.018 174.106 176.094 0.050 0.000 1.040 392 V CA -1.816 60.513 62.300 0.048 0.000 0.813 392 V CB 0.808 32.669 31.823 0.064 0.000 1.065 392 V HN 0.549 nan 8.190 nan 0.000 0.457 393 P HA 0.277 nan 4.420 nan 0.000 0.276 393 P C 0.028 177.372 177.300 0.073 0.000 1.244 393 P CA -0.441 62.694 63.100 0.059 0.000 0.801 393 P CB 0.307 32.039 31.700 0.053 0.000 1.006 394 N N -2.367 116.381 118.700 0.079 0.000 2.714 394 N HA -0.152 4.589 4.740 0.002 0.000 0.252 394 N C -0.513 175.078 175.510 0.134 0.000 1.014 394 N CA 0.740 53.849 53.050 0.098 0.000 0.735 394 N CB -1.218 37.319 38.487 0.084 0.000 0.924 394 N HN 0.431 nan 8.380 nan 0.000 0.540 395 T N 0.391 115.026 114.554 0.135 0.000 2.888 395 T HA 0.532 4.883 4.350 0.002 0.000 0.284 395 T C -0.566 174.244 174.700 0.183 0.000 1.017 395 T CA -0.695 61.509 62.100 0.173 0.000 1.022 395 T CB 1.211 70.161 68.868 0.136 0.000 1.013 395 T HN 0.211 nan 8.240 nan 0.000 0.465 396 L N 5.719 127.087 121.223 0.241 0.000 2.313 396 L HA 0.575 4.916 4.340 0.002 0.000 0.282 396 L C -0.995 175.947 176.870 0.119 0.000 1.092 396 L CA 0.087 55.023 54.840 0.160 0.000 0.831 396 L CB 0.473 42.540 42.059 0.014 0.000 1.159 396 L HN 0.364 nan 8.230 nan 0.000 0.442 397 V N 5.377 125.365 119.914 0.124 0.000 2.378 397 V HA 0.494 4.616 4.120 0.002 0.000 0.288 397 V C -0.314 175.905 176.094 0.209 0.000 1.016 397 V CA -0.650 61.745 62.300 0.158 0.000 0.840 397 V CB 1.372 33.265 31.823 0.116 0.000 0.994 397 V HN 0.778 nan 8.190 nan 0.000 0.431 398 E N 5.068 125.328 120.200 0.101 0.000 2.222 398 E HA 0.793 5.144 4.350 0.002 0.000 0.267 398 E C -0.773 175.716 176.600 -0.185 0.000 0.884 398 E CA -0.810 55.609 56.400 0.032 0.000 0.764 398 E CB 2.455 32.202 29.700 0.079 0.000 1.169 398 E HN 0.745 nan 8.360 nan 0.000 0.413 399 M N 0.612 119.997 119.600 -0.358 0.000 2.550 399 M HA 0.786 5.267 4.480 0.002 0.000 0.292 399 M C -1.780 174.448 176.300 -0.119 0.000 1.221 399 M CA -0.689 54.235 55.300 -0.627 0.000 0.873 399 M CB 1.386 33.081 32.600 -1.508 0.000 1.727 399 M HN 0.582 nan 8.290 nan 0.000 0.459 400 W N 0.872 122.005 121.300 -0.279 0.000 3.213 400 W HA 0.823 5.485 4.660 0.003 0.000 0.318 400 W C -1.947 174.593 176.519 0.034 0.000 1.248 400 W CA -0.382 56.896 57.345 -0.111 0.000 1.187 400 W CB 0.846 30.266 29.460 -0.067 0.000 1.403 400 W HN 1.196 nan 8.180 nan 0.000 0.556 401 Q N 1.850 121.735 119.800 0.140 0.000 2.782 401 Q HA 0.783 5.124 4.340 0.002 0.000 0.308 401 Q C -1.331 174.598 176.000 -0.119 0.000 0.883 401 Q CA -1.139 54.667 55.803 0.005 0.000 0.755 401 Q CB 1.364 30.053 28.738 -0.081 0.000 1.454 401 Q HN 0.963 nan 8.270 nan 0.000 0.452 402 A N 0.906 123.393 122.820 -0.554 0.000 2.257 402 A HA 0.611 4.932 4.320 0.002 0.000 0.290 402 A C -0.214 177.281 177.584 -0.148 0.000 1.201 402 A CA 0.003 51.624 52.037 -0.693 0.000 0.863 402 A CB 0.022 18.416 19.000 -1.010 0.000 1.256 402 A HN 0.832 nan 8.150 nan 0.000 0.506 403 N N -1.204 117.410 118.700 -0.144 0.000 2.431 403 N HA 0.414 5.155 4.740 0.002 0.000 0.289 403 N C 0.848 176.172 175.510 -0.310 0.000 1.277 403 N CA 0.205 53.068 53.050 -0.310 0.000 0.972 403 N CB 0.093 38.498 38.487 -0.137 0.000 1.143 403 N HN 0.603 nan 8.380 nan 0.000 0.578 404 A N -1.290 121.322 122.820 -0.347 0.000 2.019 404 A HA 0.050 4.371 4.320 0.002 0.000 0.219 404 A C 1.818 179.341 177.584 -0.102 0.000 1.164 404 A CA 1.681 53.583 52.037 -0.225 0.000 0.644 404 A CB -1.474 17.396 19.000 -0.217 0.000 0.805 404 A HN 0.814 nan 8.150 nan 0.000 0.449 405 G N -2.155 106.613 108.800 -0.055 0.000 2.939 405 G HA2 0.371 4.332 3.960 0.002 0.000 0.210 405 G HA3 0.371 4.332 3.960 0.002 0.000 0.210 405 G C 1.083 176.095 174.900 0.187 0.000 1.160 405 G CA 0.473 45.606 45.100 0.054 0.000 0.770 405 G HN 1.617 nan 8.290 nan 0.000 0.543 406 G N -0.483 108.369 108.800 0.087 0.000 2.149 406 G HA2 -0.237 3.724 3.960 0.002 0.000 0.235 406 G HA3 -0.237 3.724 3.960 0.002 0.000 0.235 406 G C 0.225 175.158 174.900 0.054 0.000 1.018 406 G CA 0.196 45.380 45.100 0.140 0.000 0.728 406 G HN 0.673 nan 8.290 nan 0.000 0.508 407 R N -0.117 120.384 120.500 0.002 0.000 2.294 407 R HA 0.671 5.012 4.340 0.002 0.000 0.319 407 R C -0.481 175.775 176.300 -0.074 0.000 0.984 407 R CA -0.965 55.158 56.100 0.038 0.000 0.861 407 R CB 0.226 30.559 30.300 0.056 0.000 1.104 407 R HN 0.174 nan 8.270 nan 0.000 0.451 408 Y N 2.426 122.703 120.300 -0.038 0.000 2.310 408 Y HA 0.344 4.895 4.550 0.001 0.000 0.326 408 Y C 0.862 176.770 175.900 0.013 0.000 1.151 408 Y CA -0.392 57.695 58.100 -0.022 0.000 1.195 408 Y CB 1.307 39.728 38.460 -0.065 0.000 1.210 408 Y HN 0.391 nan 8.280 nan 0.000 0.483 409 R N 4.025 124.616 120.500 0.153 0.000 3.266 409 R HA 0.126 4.467 4.340 0.002 0.000 0.224 409 R C -1.328 175.027 176.300 0.091 0.000 1.525 409 R CA 0.069 56.193 56.100 0.039 0.000 1.364 409 R CB -0.510 29.703 30.300 -0.144 0.000 1.276 409 R HN 0.678 nan 8.270 nan 0.000 0.660 410 H N 2.402 121.484 119.070 0.020 0.000 3.029 410 H HA 0.091 4.649 4.556 0.002 0.000 0.358 410 H C 0.046 175.371 175.328 -0.005 0.000 1.129 410 H CA -0.669 55.371 56.048 -0.014 0.000 1.230 410 H CB 1.511 31.245 29.762 -0.046 0.000 1.827 410 H HN 0.440 nan 8.280 nan 0.000 0.530 411 K N 2.684 123.169 120.400 0.141 0.000 2.089 411 K HA -0.187 4.134 4.320 0.002 0.000 0.210 411 K C 0.747 177.485 176.600 0.230 0.000 1.048 411 K CA 2.015 58.390 56.287 0.147 0.000 0.926 411 K CB -0.136 32.381 32.500 0.028 0.000 0.714 411 K HN 0.477 nan 8.250 nan 0.000 0.448 412 N N 1.140 120.093 118.700 0.422 0.000 2.571 412 N HA -0.083 4.659 4.740 0.002 0.000 0.189 412 N C -0.275 175.244 175.510 0.015 0.000 1.154 412 N CA 0.066 53.180 53.050 0.107 0.000 0.907 412 N CB 0.013 38.476 38.487 -0.040 0.000 0.977 412 N HN 0.223 nan 8.380 nan 0.000 0.449 413 D N 0.685 121.124 120.400 0.065 0.000 2.313 413 D HA 0.128 4.769 4.640 0.002 0.000 0.239 413 D C 0.162 176.522 176.300 0.101 0.000 1.142 413 D CA -0.352 53.688 54.000 0.067 0.000 0.847 413 D CB 0.592 41.453 40.800 0.102 0.000 1.082 413 D HN -0.105 nan 8.370 nan 0.000 0.480 414 R N 3.257 123.822 120.500 0.108 0.000 2.546 414 R HA 0.074 4.415 4.340 0.002 0.000 0.320 414 R C -0.237 176.156 176.300 0.154 0.000 1.021 414 R CA -0.687 55.476 56.100 0.105 0.000 1.088 414 R CB -1.147 29.199 30.300 0.076 0.000 1.278 414 R HN 0.435 nan 8.270 nan 0.000 0.557 415 Y N 2.780 123.107 120.300 0.044 0.000 2.511 415 Y HA -0.054 4.498 4.550 0.002 0.000 0.332 415 Y C 1.751 177.681 175.900 0.050 0.000 1.177 415 Y CA -0.743 57.388 58.100 0.051 0.000 1.422 415 Y CB 0.821 39.323 38.460 0.070 0.000 1.271 415 Y HN 0.106 nan 8.280 nan 0.000 0.550 416 L N 3.981 124.982 121.223 -0.371 0.000 2.261 416 L HA 0.060 4.401 4.340 0.002 0.000 0.216 416 L C 0.837 177.418 176.870 -0.482 0.000 1.114 416 L CA 1.168 55.788 54.840 -0.366 0.000 0.777 416 L CB -1.123 40.813 42.059 -0.206 0.000 0.910 416 L HN 0.697 nan 8.230 nan 0.000 0.440 417 A N 2.020 124.303 122.820 -0.896 0.000 2.511 417 A HA 0.392 4.713 4.320 0.002 0.000 0.242 417 A C -2.102 175.367 177.584 -0.191 0.000 1.069 417 A CA -0.924 50.853 52.037 -0.434 0.000 0.763 417 A CB -0.682 18.123 19.000 -0.323 0.000 1.001 417 A HN 0.314 nan 8.150 nan 0.000 0.498 418 P HA 0.298 nan 4.420 nan 0.000 0.274 418 P C -0.433 176.858 177.300 -0.015 0.000 1.237 418 P CA -0.210 62.862 63.100 -0.047 0.000 0.793 418 P CB 0.476 32.158 31.700 -0.031 0.000 0.977 419 L N 1.134 122.363 121.223 0.010 0.000 2.418 419 L HA 0.272 4.613 4.340 0.002 0.000 0.265 419 L C 0.895 177.793 176.870 0.046 0.000 1.143 419 L CA -0.201 54.659 54.840 0.033 0.000 0.809 419 L CB 0.266 42.350 42.059 0.042 0.000 1.124 419 L HN 0.346 nan 8.230 nan 0.000 0.456 420 D N 3.108 123.551 120.400 0.073 0.000 2.373 420 D HA 0.193 4.834 4.640 0.002 0.000 0.227 420 D C -1.632 174.765 176.300 0.162 0.000 1.091 420 D CA -2.168 51.891 54.000 0.098 0.000 0.840 420 D CB 1.715 42.567 40.800 0.088 0.000 1.060 420 D HN 0.166 nan 8.370 nan 0.000 0.502 421 P HA -0.147 nan 4.420 nan 0.000 0.218 421 P C -0.081 177.411 177.300 0.320 0.000 1.146 421 P CA 1.057 64.284 63.100 0.212 0.000 0.813 421 P CB 0.264 32.040 31.700 0.126 0.000 0.778 422 N N -1.815 117.056 118.700 0.286 0.000 2.321 422 N HA 0.199 4.940 4.740 0.002 0.000 0.242 422 N C -0.735 175.045 175.510 0.450 0.000 1.141 422 N CA -0.273 52.984 53.050 0.344 0.000 0.864 422 N CB -0.069 38.535 38.487 0.195 0.000 1.100 422 N HN 0.066 nan 8.380 nan 0.000 0.510 423 F N -0.397 119.652 119.950 0.164 0.000 2.562 423 F HA 0.568 5.096 4.527 0.002 0.000 0.319 423 F C 0.918 176.364 175.800 -0.591 0.000 1.154 423 F CA -0.994 56.952 58.000 -0.090 0.000 0.931 423 F CB 1.221 40.171 39.000 -0.082 0.000 1.198 423 F HN -0.047 nan 8.300 nan 0.000 0.444 424 G N 2.124 110.137 108.800 -1.311 0.000 2.557 424 G HA2 0.366 4.327 3.960 0.002 0.000 0.213 424 G HA3 0.366 4.327 3.960 0.002 0.000 0.213 424 G C 1.000 175.264 174.900 -1.060 0.000 1.221 424 G CA 0.372 44.650 45.100 -1.370 0.000 0.832 424 G HN 1.755 nan 8.290 nan 0.000 0.556 425 G N -1.728 106.356 108.800 -1.193 0.000 2.148 425 G HA2 -0.018 3.943 3.960 0.002 0.000 0.157 425 G HA3 -0.018 3.943 3.960 0.002 0.000 0.157 425 G C -0.161 174.596 174.900 -0.238 0.000 1.012 425 G CA 0.020 44.697 45.100 -0.704 0.000 0.677 425 G HN 1.094 nan 8.290 nan 0.000 0.506 426 V N -0.148 119.635 119.914 -0.218 0.000 2.604 426 V HA 0.957 5.078 4.120 0.002 0.000 0.305 426 V C 0.601 176.665 176.094 -0.051 0.000 1.043 426 V CA -0.128 62.127 62.300 -0.075 0.000 0.888 426 V CB 1.693 33.488 31.823 -0.046 0.000 0.995 426 V HN 1.100 nan 8.190 nan 0.000 0.429 427 G N 3.537 112.298 108.800 -0.065 0.000 2.659 427 G HA2 0.849 4.810 3.960 0.002 0.000 0.296 427 G HA3 0.849 4.810 3.960 0.002 0.000 0.296 427 G C -1.268 173.705 174.900 0.122 0.000 1.369 427 G CA -1.042 44.081 45.100 0.039 0.000 0.937 427 G HN 0.898 nan 8.290 nan 0.000 0.485 428 R N -1.398 119.361 120.500 0.432 0.000 2.668 428 R HA 0.797 5.138 4.340 0.002 0.000 0.272 428 R C -1.463 175.068 176.300 0.385 0.000 1.019 428 R CA -0.858 55.490 56.100 0.414 0.000 0.894 428 R CB 1.549 32.012 30.300 0.272 0.000 1.228 428 R HN 0.847 nan 8.270 nan 0.000 0.460 429 C N 2.689 122.085 119.300 0.160 0.000 3.006 429 C HA 0.553 5.014 4.460 0.002 0.000 0.359 429 C C -1.488 173.372 174.990 -0.217 0.000 1.103 429 C CA -0.734 58.155 59.018 -0.214 0.000 1.286 429 C CB 1.458 28.919 27.740 -0.465 0.000 1.694 429 C HN 0.926 nan 8.230 nan 0.000 0.511 430 L N 5.422 126.383 121.223 -0.436 0.000 2.292 430 L HA 0.652 4.993 4.340 0.002 0.000 0.284 430 L C 1.028 177.846 176.870 -0.087 0.000 1.065 430 L CA 0.706 55.421 54.840 -0.208 0.000 0.806 430 L CB 1.798 43.669 42.059 -0.312 0.000 1.175 430 L HN 0.931 nan 8.230 nan 0.000 0.431 431 T N 0.355 114.928 114.554 0.031 0.000 2.926 431 T HA 0.302 4.653 4.350 0.002 0.000 0.307 431 T C 0.061 174.794 174.700 0.056 0.000 1.059 431 T CA -0.627 61.522 62.100 0.081 0.000 1.122 431 T CB 0.497 69.439 68.868 0.122 0.000 0.972 431 T HN 0.688 nan 8.240 nan 0.000 0.545 432 D N 1.343 121.789 120.400 0.077 0.000 2.398 432 D HA 0.185 4.826 4.640 0.002 0.000 0.264 432 D C 1.332 177.681 176.300 0.082 0.000 1.263 432 D CA -0.743 53.300 54.000 0.071 0.000 1.037 432 D CB -0.216 40.633 40.800 0.082 0.000 1.101 432 D HN 0.394 nan 8.370 nan 0.000 0.551 433 S N -1.237 114.509 115.700 0.077 0.000 2.440 433 S HA -0.139 4.332 4.470 0.002 0.000 0.238 433 S C 0.866 175.514 174.600 0.081 0.000 1.010 433 S CA 1.094 59.337 58.200 0.071 0.000 0.972 433 S CB -0.287 62.950 63.200 0.061 0.000 0.774 433 S HN 0.487 nan 8.310 nan 0.000 0.501 434 D N -0.142 120.335 120.400 0.129 0.000 2.368 434 D HA 0.243 4.884 4.640 0.002 0.000 0.218 434 D C 1.180 177.455 176.300 -0.042 0.000 1.112 434 D CA 0.394 54.473 54.000 0.132 0.000 0.834 434 D CB 0.478 41.469 40.800 0.318 0.000 0.953 434 D HN 0.462 nan 8.370 nan 0.000 0.505 435 G N 1.130 109.919 108.800 -0.020 0.000 2.143 435 G HA2 -0.299 3.662 3.960 0.002 0.000 0.248 435 G HA3 -0.299 3.662 3.960 0.002 0.000 0.248 435 G C -0.125 174.680 174.900 -0.158 0.000 0.991 435 G CA -0.020 45.027 45.100 -0.088 0.000 0.689 435 G HN 0.301 nan 8.290 nan 0.000 0.522 436 Y N -0.258 120.074 120.300 0.054 0.000 2.352 436 Y HA 0.641 5.192 4.550 0.001 0.000 0.326 436 Y C 0.577 176.506 175.900 0.049 0.000 1.166 436 Y CA -0.535 57.575 58.100 0.016 0.000 1.182 436 Y CB 1.073 39.502 38.460 -0.052 0.000 1.216 436 Y HN 0.432 nan 8.280 nan 0.000 0.474 437 Y N -0.985 119.400 120.300 0.142 0.000 2.609 437 Y HA 0.848 5.399 4.550 0.001 0.000 0.342 437 Y C -0.982 174.906 175.900 -0.020 0.000 1.058 437 Y CA -1.493 56.599 58.100 -0.014 0.000 1.055 437 Y CB 1.781 40.238 38.460 -0.004 0.000 1.292 437 Y HN 0.488 nan 8.280 nan 0.000 0.476 438 S N 1.126 116.727 115.700 -0.165 0.000 2.537 438 S HA 0.793 5.264 4.470 0.002 0.000 0.271 438 S C -1.968 172.499 174.600 -0.221 0.000 1.148 438 S CA -0.728 57.390 58.200 -0.138 0.000 0.868 438 S CB 1.143 64.303 63.200 -0.067 0.000 1.115 438 S HN 0.623 nan 8.310 nan 0.000 0.461 439 F N 0.940 121.091 119.950 0.336 0.000 2.588 439 F HA 0.723 5.251 4.527 0.001 0.000 0.314 439 F C 0.328 176.244 175.800 0.193 0.000 1.069 439 F CA -0.740 57.428 58.000 0.280 0.000 0.931 439 F CB 2.125 41.284 39.000 0.264 0.000 1.260 439 F HN 0.727 nan 8.300 nan 0.000 0.465 440 R N 1.435 122.130 120.500 0.325 0.000 2.513 440 R HA 0.722 5.063 4.340 0.002 0.000 0.301 440 R C -1.257 175.160 176.300 0.196 0.000 0.968 440 R CA -0.004 56.215 56.100 0.199 0.000 0.872 440 R CB 1.998 32.361 30.300 0.105 0.000 1.177 440 R HN 0.894 nan 8.270 nan 0.000 0.444 441 T N 3.139 117.803 114.554 0.184 0.000 2.648 441 T HA 0.447 4.798 4.350 0.002 0.000 0.304 441 T C -1.204 173.548 174.700 0.088 0.000 1.312 441 T CA -0.668 61.543 62.100 0.185 0.000 1.023 441 T CB 0.836 69.829 68.868 0.208 0.000 1.612 441 T HN 0.568 nan 8.240 nan 0.000 0.487 442 I N 0.047 120.611 120.570 -0.010 0.000 2.525 442 I HA 0.688 4.859 4.170 0.002 0.000 0.301 442 I C -0.081 175.923 176.117 -0.189 0.000 0.992 442 I CA -1.029 60.176 61.300 -0.159 0.000 1.162 442 I CB 1.252 39.058 38.000 -0.323 0.000 1.332 442 I HN 0.553 nan 8.210 nan 0.000 0.458 443 K N 6.084 126.351 120.400 -0.221 0.000 2.412 443 K HA 0.311 4.632 4.320 0.002 0.000 0.284 443 K C -2.255 174.148 176.600 -0.327 0.000 1.046 443 K CA -1.420 54.655 56.287 -0.354 0.000 0.999 443 K CB 0.445 32.647 32.500 -0.498 0.000 0.941 443 K HN 0.482 nan 8.250 nan 0.000 0.474 444 P HA 0.072 nan 4.420 nan 0.000 0.272 444 P C -0.271 176.929 177.300 -0.165 0.000 1.223 444 P CA -0.328 62.644 63.100 -0.213 0.000 0.784 444 P CB 1.014 32.606 31.700 -0.179 0.000 0.923 445 G N 2.012 110.758 108.800 -0.090 0.000 2.451 445 G HA2 0.523 4.484 3.960 0.002 0.000 0.303 445 G HA3 0.523 4.484 3.960 0.002 0.000 0.303 445 G C -2.575 172.412 174.900 0.146 0.000 1.166 445 G CA -1.520 43.589 45.100 0.015 0.000 0.884 445 G HN 0.339 nan 8.290 nan 0.000 0.514 446 P HA 0.260 nan 4.420 nan 0.000 0.273 446 P C -1.290 176.250 177.300 0.400 0.000 1.250 446 P CA 0.023 63.256 63.100 0.222 0.000 0.793 446 P CB 0.426 32.248 31.700 0.203 0.000 1.011 447 Y N -3.295 117.180 120.300 0.291 0.000 2.552 447 Y HA 0.632 5.183 4.550 0.002 0.000 0.337 447 Y C -3.149 172.631 175.900 -0.201 0.000 1.094 447 Y CA -3.278 54.821 58.100 -0.001 0.000 1.028 447 Y CB 0.688 39.079 38.460 -0.115 0.000 1.321 447 Y HN 0.160 nan 8.280 nan 0.000 0.456 448 P HA 0.182 nan 4.420 nan 0.000 0.279 448 P C -1.115 176.029 177.300 -0.260 0.000 1.239 448 P CA 0.228 62.635 63.100 -1.155 0.000 0.789 448 P CB 1.055 31.723 31.700 -1.720 0.000 0.933 449 W N 2.465 123.499 121.300 -0.443 0.000 3.033 449 W HA 0.451 5.111 4.660 0.001 0.000 0.336 449 W C -0.934 175.495 176.519 -0.150 0.000 1.173 449 W CA -1.319 55.925 57.345 -0.169 0.000 1.185 449 W CB 0.644 30.072 29.460 -0.053 0.000 1.425 449 W HN 0.222 nan 8.180 nan 0.000 0.536 450 R N 3.034 123.445 120.500 -0.147 0.000 2.893 450 R HA 0.073 4.414 4.340 0.002 0.000 0.243 450 R C -0.151 175.906 176.300 -0.404 0.000 1.481 450 R CA 0.198 56.145 56.100 -0.255 0.000 1.250 450 R CB -0.035 30.211 30.300 -0.091 0.000 1.213 450 R HN 0.544 nan 8.270 nan 0.000 0.609 451 N N 0.588 118.848 118.700 -0.732 0.000 2.833 451 N HA 0.148 4.889 4.740 0.002 0.000 0.168 451 N C 0.563 175.817 175.510 -0.428 0.000 1.383 451 N CA 0.208 52.817 53.050 -0.736 0.000 1.103 451 N CB 0.236 37.837 38.487 -1.477 0.000 1.235 451 N HN 0.332 nan 8.380 nan 0.000 0.437 452 G N -0.343 108.202 108.800 -0.426 0.000 2.588 452 G HA2 0.301 4.262 3.960 0.002 0.000 0.281 452 G HA3 0.301 4.262 3.960 0.002 0.000 0.281 452 G C -1.789 172.976 174.900 -0.225 0.000 1.236 452 G CA -0.741 44.224 45.100 -0.227 0.000 0.969 452 G HN 0.337 nan 8.290 nan 0.000 0.504 453 P HA -0.042 nan 4.420 nan 0.000 0.222 453 P C 0.534 177.784 177.300 -0.084 0.000 1.147 453 P CA 1.120 64.160 63.100 -0.100 0.000 0.790 453 P CB 0.329 31.998 31.700 -0.052 0.000 0.780 454 N N -0.427 118.234 118.700 -0.063 0.000 2.664 454 N HA 0.081 4.822 4.740 0.002 0.000 0.287 454 N C -1.440 174.124 175.510 0.089 0.000 1.869 454 N CA -0.223 52.857 53.050 0.050 0.000 0.832 454 N CB -0.245 38.326 38.487 0.140 0.000 1.293 454 N HN -0.276 nan 8.380 nan 0.000 0.498 455 D N 0.280 120.578 120.400 -0.169 0.000 2.210 455 D HA 0.387 5.028 4.640 0.002 0.000 0.249 455 D C -0.690 175.525 176.300 -0.141 0.000 1.062 455 D CA 0.328 54.238 54.000 -0.151 0.000 0.891 455 D CB 0.669 41.139 40.800 -0.550 0.000 1.186 455 D HN 0.230 nan 8.370 nan 0.000 0.432 456 W N 1.704 123.105 121.300 0.168 0.000 2.900 456 W HA 0.315 4.976 4.660 0.002 0.000 0.336 456 W C -0.009 176.547 176.519 0.061 0.000 1.064 456 W CA -0.903 56.533 57.345 0.152 0.000 1.237 456 W CB 1.100 30.574 29.460 0.023 0.000 1.391 456 W HN -0.110 nan 8.180 nan 0.000 0.468 457 R N 2.865 123.346 120.500 -0.032 0.000 2.389 457 R HA 0.301 4.642 4.340 0.002 0.000 0.295 457 R C -2.225 174.033 176.300 -0.071 0.000 1.075 457 R CA -2.320 53.580 56.100 -0.333 0.000 1.005 457 R CB -0.127 29.645 30.300 -0.881 0.000 0.987 457 R HN 0.094 nan 8.270 nan 0.000 0.452 458 P HA -0.011 nan 4.420 nan 0.000 0.270 458 P C -0.624 176.839 177.300 0.271 0.000 1.223 458 P CA -0.090 63.061 63.100 0.086 0.000 0.785 458 P CB 0.492 32.187 31.700 -0.008 0.000 0.923 459 A N 2.606 125.569 122.820 0.239 0.000 2.546 459 A HA 0.299 4.620 4.320 0.002 0.000 0.243 459 A C 0.304 178.120 177.584 0.388 0.000 1.063 459 A CA 0.596 52.778 52.037 0.242 0.000 0.757 459 A CB -0.746 18.326 19.000 0.120 0.000 0.991 459 A HN 0.764 nan 8.150 nan 0.000 0.503 460 H N -0.146 119.009 119.070 0.142 0.000 3.037 460 H HA 0.638 5.195 4.556 0.002 0.000 0.355 460 H C -1.904 173.288 175.328 -0.226 0.000 1.263 460 H CA -1.171 54.776 56.048 -0.168 0.000 1.129 460 H CB 0.923 30.456 29.762 -0.382 0.000 1.861 460 H HN 0.447 nan 8.280 nan 0.000 0.546 461 I N 2.535 122.864 120.570 -0.401 0.000 2.436 461 I HA 0.176 4.347 4.170 0.002 0.000 0.289 461 I C 0.019 175.854 176.117 -0.470 0.000 1.010 461 I CA -0.685 60.395 61.300 -0.366 0.000 1.098 461 I CB 1.639 39.514 38.000 -0.209 0.000 1.266 461 I HN 0.455 nan 8.210 nan 0.000 0.434 462 H N 5.790 124.482 119.070 -0.630 0.000 2.683 462 H HA 0.329 4.886 4.556 0.002 0.000 0.339 462 H C -1.107 173.683 175.328 -0.898 0.000 1.081 462 H CA 0.454 55.924 56.048 -0.963 0.000 1.432 462 H CB 1.134 29.545 29.762 -2.253 0.000 1.462 462 H HN 0.290 nan 8.280 nan 0.000 0.557 463 F N -0.095 119.543 119.950 -0.521 0.000 2.563 463 F HA 0.465 4.993 4.527 0.003 0.000 0.316 463 F C 0.541 176.330 175.800 -0.020 0.000 1.076 463 F CA -0.613 57.243 58.000 -0.240 0.000 0.921 463 F CB 2.459 41.375 39.000 -0.139 0.000 1.209 463 F HN 0.548 nan 8.300 nan 0.000 0.462 464 G N 2.662 111.617 108.800 0.258 0.000 2.643 464 G HA2 0.702 4.663 3.960 0.002 0.000 0.305 464 G HA3 0.702 4.663 3.960 0.002 0.000 0.305 464 G C -1.980 173.045 174.900 0.208 0.000 1.387 464 G CA -0.533 44.721 45.100 0.257 0.000 0.982 464 G HN 0.365 nan 8.290 nan 0.000 0.501 465 I N 1.439 122.115 120.570 0.178 0.000 2.499 465 I HA 0.309 4.480 4.170 0.002 0.000 0.288 465 I C 1.166 177.361 176.117 0.130 0.000 1.048 465 I CA -0.692 60.696 61.300 0.148 0.000 1.062 465 I CB 2.073 40.153 38.000 0.133 0.000 1.238 465 I HN 0.558 nan 8.210 nan 0.000 0.426 466 S N 4.105 119.893 115.700 0.146 0.000 2.325 466 S HA 0.427 4.898 4.470 0.002 0.000 0.214 466 S C 1.135 175.806 174.600 0.117 0.000 1.031 466 S CA 0.584 58.889 58.200 0.175 0.000 0.972 466 S CB -0.739 62.658 63.200 0.328 0.000 0.908 466 S HN 1.619 nan 8.310 nan 0.000 0.453 467 G N 1.785 110.657 108.800 0.119 0.000 2.741 467 G HA2 -0.137 3.824 3.960 0.002 0.000 0.222 467 G HA3 -0.137 3.824 3.960 0.002 0.000 0.222 467 G C -2.129 172.811 174.900 0.067 0.000 1.364 467 G CA -0.206 44.942 45.100 0.081 0.000 0.866 467 G HN 0.419 nan 8.290 nan 0.000 0.555 468 P HA 0.157 nan 4.420 nan 0.000 0.241 468 P C 0.671 177.975 177.300 0.007 0.000 1.191 468 P CA 1.722 64.870 63.100 0.080 0.000 0.771 468 P CB 0.122 31.949 31.700 0.212 0.000 0.929 469 S N -1.038 114.583 115.700 -0.131 0.000 2.636 469 S HA 0.326 4.797 4.470 0.002 0.000 0.268 469 S C 0.850 175.337 174.600 -0.189 0.000 1.159 469 S CA -0.753 57.331 58.200 -0.195 0.000 0.815 469 S CB 0.133 63.080 63.200 -0.421 0.000 1.130 469 S HN -0.024 nan 8.310 nan 0.000 0.471 470 I N -1.206 119.278 120.570 -0.143 0.000 2.830 470 I HA 0.241 4.412 4.170 0.002 0.000 0.263 470 I C 2.055 178.091 176.117 -0.136 0.000 1.230 470 I CA 1.019 62.264 61.300 -0.092 0.000 1.480 470 I CB -0.666 37.305 38.000 -0.048 0.000 1.095 470 I HN 0.670 nan 8.210 nan 0.000 0.455 471 A N 2.119 124.786 122.820 -0.255 0.000 1.969 471 A HA -0.146 4.175 4.320 0.002 0.000 0.218 471 A C 2.448 179.871 177.584 -0.268 0.000 1.169 471 A CA 2.227 54.096 52.037 -0.281 0.000 0.635 471 A CB -1.110 17.616 19.000 -0.456 0.000 0.810 471 A HN 0.640 nan 8.150 nan 0.000 0.445 472 T N -2.429 111.923 114.554 -0.336 0.000 3.051 472 T HA 0.110 4.461 4.350 0.002 0.000 0.255 472 T C 0.911 175.579 174.700 -0.053 0.000 1.085 472 T CA 0.552 62.547 62.100 -0.175 0.000 1.109 472 T CB -0.371 68.391 68.868 -0.177 0.000 0.921 472 T HN 0.331 nan 8.240 nan 0.000 0.488 473 K N 1.603 121.977 120.400 -0.042 0.000 2.550 473 K HA 0.264 4.585 4.320 0.002 0.000 0.280 473 K C -0.763 175.860 176.600 0.038 0.000 0.987 473 K CA -0.147 56.153 56.287 0.022 0.000 1.048 473 K CB -0.082 32.434 32.500 0.028 0.000 0.879 473 K HN 0.394 nan 8.250 nan 0.000 0.491 474 L N 4.864 126.134 121.223 0.078 0.000 2.506 474 L HA 0.576 4.917 4.340 0.002 0.000 0.257 474 L C -1.659 175.291 176.870 0.134 0.000 0.964 474 L CA -0.519 54.379 54.840 0.097 0.000 0.836 474 L CB 1.643 43.769 42.059 0.112 0.000 1.384 474 L HN 0.783 nan 8.230 nan 0.000 0.410 475 I N 2.923 123.577 120.570 0.139 0.000 2.569 475 I HA 0.709 4.880 4.170 0.002 0.000 0.296 475 I C -0.221 175.983 176.117 0.146 0.000 1.028 475 I CA -0.239 61.168 61.300 0.178 0.000 1.082 475 I CB 2.243 40.379 38.000 0.227 0.000 1.264 475 I HN 0.732 nan 8.210 nan 0.000 0.429 476 T N 3.898 118.527 114.554 0.125 0.000 2.637 476 T HA 0.433 4.784 4.350 0.002 0.000 0.303 476 T C -1.924 172.719 174.700 -0.094 0.000 1.288 476 T CA -0.470 61.658 62.100 0.047 0.000 1.040 476 T CB 1.800 70.717 68.868 0.082 0.000 1.644 476 T HN 0.603 nan 8.240 nan 0.000 0.480 477 Q N 0.941 120.584 119.800 -0.262 0.000 2.331 477 Q HA 0.596 4.937 4.340 0.002 0.000 0.272 477 Q C -1.424 174.035 176.000 -0.901 0.000 1.062 477 Q CA -0.661 54.772 55.803 -0.617 0.000 0.806 477 Q CB 3.008 31.249 28.738 -0.827 0.000 1.312 477 Q HN 0.637 nan 8.270 nan 0.000 0.431 478 L N 2.205 122.809 121.223 -1.032 0.000 2.307 478 L HA 0.553 4.894 4.340 0.002 0.000 0.282 478 L C -1.607 174.505 176.870 -1.263 0.000 1.051 478 L CA -0.391 53.637 54.840 -1.353 0.000 0.804 478 L CB 0.527 41.700 42.059 -1.477 0.000 1.197 478 L HN 0.597 nan 8.230 nan 0.000 0.431 479 Y N 3.075 122.995 120.300 -0.632 0.000 2.587 479 Y HA 0.534 5.085 4.550 0.002 0.000 0.337 479 Y C -0.752 174.739 175.900 -0.682 0.000 1.065 479 Y CA -0.696 57.106 58.100 -0.497 0.000 1.126 479 Y CB 1.436 39.762 38.460 -0.223 0.000 1.279 479 Y HN 0.342 nan 8.280 nan 0.000 0.489 480 F N 0.248 120.201 119.950 0.004 0.000 2.427 480 F HA 0.282 4.810 4.527 0.001 0.000 0.346 480 F C 0.390 176.220 175.800 0.051 0.000 1.120 480 F CA -1.215 56.734 58.000 -0.084 0.000 1.033 480 F CB 1.153 40.000 39.000 -0.254 0.000 1.126 480 F HN 0.439 nan 8.300 nan 0.000 0.462 481 E N 2.064 122.441 120.200 0.295 0.000 2.652 481 E HA 0.213 4.564 4.350 0.002 0.000 0.255 481 E C 1.241 177.960 176.600 0.199 0.000 0.952 481 E CA 1.237 57.780 56.400 0.238 0.000 0.947 481 E CB 0.093 29.976 29.700 0.304 0.000 0.912 481 E HN 0.934 nan 8.360 nan 0.000 0.489 482 G N 4.047 112.921 108.800 0.123 0.000 2.199 482 G HA2 -0.307 3.654 3.960 0.002 0.000 0.254 482 G HA3 -0.307 3.654 3.960 0.002 0.000 0.254 482 G C 0.088 175.024 174.900 0.061 0.000 0.982 482 G CA 0.119 45.268 45.100 0.082 0.000 0.632 482 G HN 0.743 nan 8.290 nan 0.000 0.529 483 D N 1.688 122.136 120.400 0.080 0.000 2.451 483 D HA 0.233 4.874 4.640 0.002 0.000 0.254 483 D C 0.068 176.370 176.300 0.003 0.000 1.204 483 D CA -0.974 53.056 54.000 0.049 0.000 0.896 483 D CB 1.221 42.077 40.800 0.094 0.000 1.136 483 D HN 0.243 nan 8.370 nan 0.000 0.499 484 P HA -0.079 nan 4.420 nan 0.000 0.226 484 P C 1.670 178.943 177.300 -0.045 0.000 1.153 484 P CA 0.520 63.602 63.100 -0.031 0.000 0.777 484 P CB 0.364 32.042 31.700 -0.036 0.000 0.794 485 L N -0.981 120.215 121.223 -0.045 0.000 2.313 485 L HA -0.051 4.290 4.340 0.002 0.000 0.214 485 L C 2.619 179.435 176.870 -0.090 0.000 1.119 485 L CA 0.551 55.363 54.840 -0.046 0.000 0.809 485 L CB -0.670 41.380 42.059 -0.015 0.000 0.933 485 L HN -0.147 nan 8.230 nan 0.000 0.449 486 I N 0.934 121.424 120.570 -0.133 0.000 2.074 486 I HA -0.275 3.896 4.170 0.002 0.000 0.238 486 I C -0.242 175.753 176.117 -0.204 0.000 1.037 486 I CA 1.738 62.892 61.300 -0.244 0.000 1.301 486 I CB -1.963 35.892 38.000 -0.241 0.000 1.016 486 I HN 0.258 nan 8.210 nan 0.000 0.400 487 P HA -0.139 nan 4.420 nan 0.000 0.228 487 P C 1.445 178.699 177.300 -0.076 0.000 1.151 487 P CA 1.632 64.674 63.100 -0.097 0.000 0.770 487 P CB -0.055 31.605 31.700 -0.066 0.000 0.786 488 M N -1.761 117.800 119.600 -0.066 0.000 2.441 488 M HA 0.082 4.563 4.480 0.002 0.000 0.244 488 M C 0.830 177.124 176.300 -0.010 0.000 1.122 488 M CA -0.053 55.231 55.300 -0.027 0.000 1.041 488 M CB 0.114 32.711 32.600 -0.005 0.000 1.438 488 M HN -0.101 nan 8.290 nan 0.000 0.484 489 C N 3.253 122.518 119.300 -0.059 0.000 2.394 489 C HA 0.258 4.719 4.460 0.002 0.000 0.362 489 C C -1.059 173.907 174.990 -0.039 0.000 1.268 489 C CA -1.713 57.281 59.018 -0.041 0.000 1.828 489 C CB 0.361 28.004 27.740 -0.162 0.000 2.442 489 C HN 0.255 nan 8.230 nan 0.000 0.549 490 P HA -0.088 nan 4.420 nan 0.000 0.218 490 P C 1.435 178.727 177.300 -0.014 0.000 1.149 490 P CA 1.531 64.671 63.100 0.068 0.000 0.817 490 P CB 0.026 31.820 31.700 0.157 0.000 0.785 491 I N -1.196 119.279 120.570 -0.157 0.000 2.252 491 I HA -0.171 4.000 4.170 0.002 0.000 0.245 491 I C 2.279 178.278 176.117 -0.198 0.000 1.102 491 I CA 1.119 62.209 61.300 -0.349 0.000 1.385 491 I CB -0.650 36.964 38.000 -0.643 0.000 1.064 491 I HN -0.184 nan 8.210 nan 0.000 0.414 492 V N 1.040 120.823 119.914 -0.219 0.000 2.295 492 V HA -0.286 3.835 4.120 0.002 0.000 0.246 492 V C 2.228 178.238 176.094 -0.141 0.000 1.049 492 V CA 1.837 64.001 62.300 -0.227 0.000 1.024 492 V CB -0.678 30.909 31.823 -0.393 0.000 0.648 492 V HN 0.385 nan 8.190 nan 0.000 0.447 493 K N 0.987 121.321 120.400 -0.110 0.000 2.519 493 K HA -0.120 4.201 4.320 0.002 0.000 0.196 493 K C 2.159 178.740 176.600 -0.032 0.000 1.041 493 K CA 1.305 57.552 56.287 -0.066 0.000 0.954 493 K CB -0.300 32.175 32.500 -0.041 0.000 0.774 493 K HN 0.680 nan 8.250 nan 0.000 0.480 494 S N 0.804 116.494 115.700 -0.016 0.000 2.442 494 S HA -0.084 4.387 4.470 0.002 0.000 0.236 494 S C 0.907 175.501 174.600 -0.009 0.000 1.007 494 S CA 0.447 58.665 58.200 0.029 0.000 0.965 494 S CB -0.424 62.827 63.200 0.085 0.000 0.773 494 S HN 0.168 nan 8.310 nan 0.000 0.504 495 I N 2.091 122.626 120.570 -0.059 0.000 2.363 495 I HA 0.271 4.442 4.170 0.002 0.000 0.292 495 I C 1.522 177.568 176.117 -0.119 0.000 1.075 495 I CA -0.257 60.972 61.300 -0.118 0.000 1.333 495 I CB 1.001 38.886 38.000 -0.191 0.000 1.415 495 I HN 0.216 nan 8.210 nan 0.000 0.502 496 A N 5.703 128.463 122.820 -0.100 0.000 1.898 496 A HA -0.179 4.142 4.320 0.002 0.000 0.216 496 A C 1.201 178.726 177.584 -0.098 0.000 1.181 496 A CA 1.046 53.039 52.037 -0.072 0.000 0.620 496 A CB -0.430 18.550 19.000 -0.032 0.000 0.819 496 A HN 0.821 nan 8.150 nan 0.000 0.442 497 N N 0.514 119.117 118.700 -0.161 0.000 2.430 497 N HA 0.170 4.911 4.740 0.002 0.000 0.265 497 N C -1.603 173.780 175.510 -0.213 0.000 1.100 497 N CA -1.546 51.403 53.050 -0.169 0.000 0.961 497 N CB 1.331 39.704 38.487 -0.190 0.000 1.075 497 N HN 0.083 nan 8.380 nan 0.000 0.478 498 P HA -0.180 nan 4.420 nan 0.000 0.218 498 P C 0.277 177.520 177.300 -0.096 0.000 1.148 498 P CA 1.420 64.462 63.100 -0.097 0.000 0.822 498 P CB 0.324 31.996 31.700 -0.048 0.000 0.784 499 E N 0.241 120.401 120.200 -0.067 0.000 2.150 499 E HA -0.084 4.267 4.350 0.002 0.000 0.193 499 E C 2.311 178.860 176.600 -0.084 0.000 0.985 499 E CA 1.337 57.752 56.400 0.025 0.000 0.814 499 E CB -0.627 29.203 29.700 0.217 0.000 0.752 499 E HN 0.240 nan 8.360 nan 0.000 0.466 500 A N 0.473 122.967 122.820 -0.544 0.000 1.968 500 A HA -0.087 4.235 4.320 0.002 0.000 0.217 500 A C 2.400 179.764 177.584 -0.368 0.000 1.169 500 A CA 0.764 52.246 52.037 -0.926 0.000 0.638 500 A CB -0.412 17.468 19.000 -1.867 0.000 0.812 500 A HN 0.127 nan 8.150 nan 0.000 0.446 501 V N 0.264 120.019 119.914 -0.264 0.000 2.343 501 V HA -0.278 3.843 4.120 0.002 0.000 0.247 501 V C 2.681 178.749 176.094 -0.042 0.000 1.051 501 V CA 2.022 64.240 62.300 -0.137 0.000 1.036 501 V CB -0.746 30.993 31.823 -0.140 0.000 0.654 501 V HN 0.541 nan 8.190 nan 0.000 0.451 502 Q N -0.274 119.509 119.800 -0.029 0.000 2.197 502 Q HA -0.272 4.069 4.340 0.002 0.000 0.207 502 Q C 2.209 178.247 176.000 0.062 0.000 0.984 502 Q CA 1.574 57.393 55.803 0.026 0.000 0.869 502 Q CB -0.446 28.314 28.738 0.036 0.000 0.906 502 Q HN 0.684 nan 8.270 nan 0.000 0.426 503 Q N -0.219 119.619 119.800 0.062 0.000 2.364 503 Q HA -0.037 4.304 4.340 0.002 0.000 0.209 503 Q C 1.508 177.573 176.000 0.108 0.000 0.977 503 Q CA 0.541 56.388 55.803 0.074 0.000 0.885 503 Q CB 0.146 28.951 28.738 0.112 0.000 0.941 503 Q HN 0.368 nan 8.270 nan 0.000 0.464 504 L N 0.393 121.712 121.223 0.160 0.000 2.607 504 L HA 0.219 4.560 4.340 0.002 0.000 0.228 504 L C 0.263 177.293 176.870 0.267 0.000 1.123 504 L CA -0.178 54.834 54.840 0.287 0.000 0.890 504 L CB 0.368 42.560 42.059 0.222 0.000 1.103 504 L HN 0.088 nan 8.230 nan 0.000 0.468 505 I N 1.148 121.848 120.570 0.217 0.000 2.297 505 I HA 0.255 4.426 4.170 0.002 0.000 0.291 505 I C 0.660 176.892 176.117 0.192 0.000 1.033 505 I CA -0.350 61.041 61.300 0.152 0.000 1.253 505 I CB 1.224 39.295 38.000 0.118 0.000 1.396 505 I HN -0.024 nan 8.210 nan 0.000 0.476 506 A N 8.118 130.991 122.820 0.087 0.000 2.450 506 A HA 0.356 4.677 4.320 0.002 0.000 0.255 506 A C 0.051 177.837 177.584 0.337 0.000 1.096 506 A CA -0.460 51.703 52.037 0.210 0.000 0.778 506 A CB 0.239 19.225 19.000 -0.023 0.000 1.031 506 A HN 0.580 nan 8.150 nan 0.000 0.494 507 K N 2.186 122.781 120.400 0.324 0.000 2.130 507 K HA 0.323 4.644 4.320 0.002 0.000 0.268 507 K C -0.417 176.293 176.600 0.185 0.000 0.983 507 K CA -0.856 55.583 56.287 0.253 0.000 0.893 507 K CB 1.628 34.211 32.500 0.138 0.000 1.066 507 K HN 0.587 nan 8.250 nan 0.000 0.450 508 L N 2.125 123.361 121.223 0.021 0.000 2.525 508 L HA -0.024 4.317 4.340 0.002 0.000 0.278 508 L C -0.157 176.594 176.870 -0.198 0.000 1.218 508 L CA 0.890 55.494 54.840 -0.393 0.000 0.878 508 L CB 0.020 41.928 42.059 -0.252 0.000 1.127 508 L HN 0.553 nan 8.230 nan 0.000 0.492 509 D N 4.777 125.031 120.400 -0.244 0.000 2.400 509 D HA 0.170 4.811 4.640 0.002 0.000 0.272 509 D C 0.764 177.006 176.300 -0.096 0.000 1.220 509 D CA -0.372 53.568 54.000 -0.101 0.000 0.897 509 D CB 0.622 41.402 40.800 -0.034 0.000 1.134 509 D HN 0.480 nan 8.370 nan 0.000 0.507 510 M N 1.096 120.646 119.600 -0.085 0.000 2.279 510 M HA -0.097 4.384 4.480 0.002 0.000 0.264 510 M C 1.320 177.595 176.300 -0.041 0.000 1.062 510 M CA 0.810 56.072 55.300 -0.064 0.000 1.099 510 M CB -0.748 31.821 32.600 -0.051 0.000 1.394 510 M HN 0.378 nan 8.290 nan 0.000 0.426 511 N N 0.528 119.207 118.700 -0.034 0.000 2.289 511 N HA -0.166 4.575 4.740 0.002 0.000 0.184 511 N C 1.181 176.676 175.510 -0.026 0.000 1.016 511 N CA 1.130 54.164 53.050 -0.026 0.000 0.872 511 N CB -0.406 38.068 38.487 -0.022 0.000 0.973 511 N HN 0.395 nan 8.380 nan 0.000 0.433 512 N N 0.172 118.856 118.700 -0.026 0.000 2.254 512 N HA 0.158 4.899 4.740 0.002 0.000 0.190 512 N C -0.216 175.288 175.510 -0.011 0.000 1.107 512 N CA -0.163 52.876 53.050 -0.019 0.000 0.869 512 N CB 0.325 38.804 38.487 -0.012 0.000 0.983 512 N HN 0.148 nan 8.380 nan 0.000 0.487 513 A N 0.193 123.002 122.820 -0.018 0.000 2.366 513 A HA 0.322 4.643 4.320 0.002 0.000 0.249 513 A C -0.166 177.415 177.584 -0.005 0.000 1.084 513 A CA -0.172 51.858 52.037 -0.011 0.000 0.794 513 A CB 0.138 19.123 19.000 -0.025 0.000 1.034 513 A HN 0.242 nan 8.150 nan 0.000 0.491 514 N N 1.643 120.345 118.700 0.003 0.000 2.485 514 N HA 0.389 5.130 4.740 0.002 0.000 0.243 514 N C -2.868 172.643 175.510 0.000 0.000 0.987 514 N CA -1.483 51.569 53.050 0.003 0.000 0.940 514 N CB 0.973 39.466 38.487 0.010 0.000 1.122 514 N HN 0.268 nan 8.380 nan 0.000 0.509 515 P HA -0.012 nan 4.420 nan 0.000 0.263 515 P C 0.442 177.741 177.300 -0.003 0.000 1.175 515 P CA 0.217 63.314 63.100 -0.005 0.000 0.761 515 P CB 0.398 32.095 31.700 -0.006 0.000 0.794 516 M N -0.281 119.317 119.600 -0.004 0.000 2.811 516 M HA -0.249 4.232 4.480 0.002 0.000 0.183 516 M C 0.376 176.676 176.300 -0.000 0.000 0.618 516 M CA 1.377 56.676 55.300 -0.003 0.000 0.633 516 M CB -2.160 30.439 32.600 -0.002 0.000 2.305 516 M HN 0.489 nan 8.290 nan 0.000 0.472 517 D N -0.361 120.040 120.400 0.002 0.000 3.163 517 D HA 0.269 4.911 4.640 0.002 0.000 0.228 517 D C 0.227 176.533 176.300 0.009 0.000 1.521 517 D CA 1.525 55.529 54.000 0.006 0.000 1.334 517 D CB 0.719 41.524 40.800 0.008 0.000 1.126 517 D HN 0.573 nan 8.370 nan 0.000 0.304 518 C N 0.702 120.010 119.300 0.014 0.000 3.086 518 C HA 0.785 5.246 4.460 0.002 0.000 0.311 518 C C 0.135 175.138 174.990 0.022 0.000 1.260 518 C CA -1.303 57.730 59.018 0.024 0.000 1.426 518 C CB 0.318 28.082 27.740 0.040 0.000 1.826 518 C HN 0.369 nan 8.230 nan 0.000 0.474 519 L N 1.778 123.018 121.223 0.029 0.000 2.490 519 L HA 0.741 5.082 4.340 0.002 0.000 0.245 519 L C 0.699 177.595 176.870 0.044 0.000 1.185 519 L CA 0.046 54.891 54.840 0.007 0.000 0.813 519 L CB 0.953 43.014 42.059 0.003 0.000 1.233 519 L HN 1.091 nan 8.230 nan 0.000 0.489 520 A N 0.145 122.952 122.820 -0.022 0.000 2.549 520 A HA 0.719 5.040 4.320 0.002 0.000 0.297 520 A C -1.924 175.593 177.584 -0.113 0.000 1.061 520 A CA -0.355 51.705 52.037 0.039 0.000 0.690 520 A CB 1.227 20.247 19.000 0.032 0.000 1.287 520 A HN 0.478 nan 8.150 nan 0.000 0.402 521 Y N 0.030 120.422 120.300 0.154 0.000 2.462 521 Y HA 0.711 5.261 4.550 0.001 0.000 0.346 521 Y C 0.230 176.228 175.900 0.164 0.000 0.976 521 Y CA -0.504 57.705 58.100 0.180 0.000 1.044 521 Y CB 2.257 40.876 38.460 0.264 0.000 1.230 521 Y HN 0.781 nan 8.280 nan 0.000 0.455 522 R N 2.796 123.468 120.500 0.286 0.000 2.387 522 R HA 0.583 4.924 4.340 0.002 0.000 0.314 522 R C -2.308 174.166 176.300 0.291 0.000 0.958 522 R CA -0.652 55.575 56.100 0.211 0.000 0.846 522 R CB 0.478 30.851 30.300 0.121 0.000 1.147 522 R HN 0.565 nan 8.270 nan 0.000 0.447 523 F N 4.372 124.376 119.950 0.089 0.000 2.828 523 F HA 0.402 4.930 4.527 0.001 0.000 0.355 523 F C -1.402 174.446 175.800 0.081 0.000 1.200 523 F CA -0.822 57.202 58.000 0.039 0.000 1.062 523 F CB 1.235 40.209 39.000 -0.044 0.000 1.351 523 F HN 0.553 nan 8.300 nan 0.000 0.504 524 D N 6.121 126.288 120.400 -0.388 0.000 2.225 524 D HA 0.519 5.160 4.640 0.002 0.000 0.249 524 D C -0.272 175.683 176.300 -0.574 0.000 1.052 524 D CA 0.204 54.019 54.000 -0.309 0.000 0.909 524 D CB 2.352 43.049 40.800 -0.172 0.000 1.186 524 D HN 0.432 nan 8.370 nan 0.000 0.431 525 I N 0.876 121.249 120.570 -0.327 0.000 2.498 525 I HA 0.263 4.434 4.170 0.002 0.000 0.290 525 I C -0.637 175.400 176.117 -0.133 0.000 1.032 525 I CA -0.959 60.169 61.300 -0.286 0.000 1.073 525 I CB 2.224 40.110 38.000 -0.190 0.000 1.251 525 I HN -0.076 nan 8.210 nan 0.000 0.426 526 V N 6.736 126.588 119.914 -0.102 0.000 2.409 526 V HA 0.484 4.605 4.120 0.002 0.000 0.291 526 V C 0.041 176.133 176.094 -0.004 0.000 1.020 526 V CA -0.542 61.727 62.300 -0.052 0.000 0.848 526 V CB 1.372 33.156 31.823 -0.065 0.000 0.990 526 V HN 0.489 nan 8.190 nan 0.000 0.430 527 L N 3.577 124.812 121.223 0.020 0.000 2.365 527 L HA 0.626 4.967 4.340 0.002 0.000 0.267 527 L C 0.668 177.579 176.870 0.068 0.000 1.033 527 L CA -1.078 53.797 54.840 0.058 0.000 0.802 527 L CB 1.081 43.183 42.059 0.070 0.000 1.267 527 L HN 0.527 nan 8.230 nan 0.000 0.457 528 R N 0.458 121.019 120.500 0.101 0.000 2.583 528 R HA 0.071 4.412 4.340 0.002 0.000 0.274 528 R C 0.290 176.706 176.300 0.193 0.000 0.998 528 R CA 0.054 56.234 56.100 0.133 0.000 1.081 528 R CB -0.094 30.315 30.300 0.180 0.000 0.940 528 R HN 0.802 nan 8.270 nan 0.000 0.413 529 G N 1.912 110.741 108.800 0.049 0.000 2.380 529 G HA2 -0.022 3.939 3.960 0.002 0.000 0.242 529 G HA3 -0.022 3.939 3.960 0.002 0.000 0.242 529 G C -0.592 174.466 174.900 0.263 0.000 1.298 529 G CA -0.327 44.784 45.100 0.018 0.000 0.878 529 G HN 0.569 nan 8.290 nan 0.000 0.542 530 Q N 1.033 121.007 119.800 0.290 0.000 2.322 530 Q HA 0.528 4.869 4.340 0.002 0.000 0.265 530 Q C 0.131 176.052 176.000 -0.130 0.000 0.985 530 Q CA -0.893 54.825 55.803 -0.143 0.000 0.849 530 Q CB 1.030 29.690 28.738 -0.129 0.000 1.274 530 Q HN 0.778 nan 8.270 nan 0.000 0.449 531 R N 0.218 120.555 120.500 -0.272 0.000 2.867 531 R HA 0.752 5.093 4.340 0.002 0.000 0.268 531 R C -1.154 174.969 176.300 -0.294 0.000 1.014 531 R CA -0.864 55.066 56.100 -0.283 0.000 0.946 531 R CB 0.769 30.939 30.300 -0.218 0.000 1.208 531 R HN 0.366 nan 8.270 nan 0.000 0.477 532 K N 0.586 120.840 120.400 -0.243 0.000 2.237 532 K HA 0.249 4.570 4.320 0.002 0.000 0.270 532 K C 0.375 176.818 176.600 -0.262 0.000 1.015 532 K CA 0.003 56.166 56.287 -0.205 0.000 0.949 532 K CB 0.368 32.782 32.500 -0.143 0.000 0.976 532 K HN 0.791 nan 8.250 nan 0.000 0.472 533 T N -0.284 114.141 114.554 -0.216 0.000 2.856 533 T HA 0.451 4.802 4.350 0.002 0.000 0.306 533 T C 0.055 174.641 174.700 -0.190 0.000 1.062 533 T CA 0.457 62.418 62.100 -0.231 0.000 1.083 533 T CB 0.040 68.836 68.868 -0.120 0.000 0.984 533 T HN 1.212 nan 8.240 nan 0.000 0.542 534 H N -1.133 117.911 119.070 -0.044 0.000 3.085 534 H HA 0.432 4.989 4.556 0.002 0.000 0.356 534 H C -0.479 174.868 175.328 0.032 0.000 1.178 534 H CA -2.338 53.646 56.048 -0.107 0.000 1.214 534 H CB -0.446 29.271 29.762 -0.074 0.000 1.881 534 H HN 0.591 nan 8.280 nan 0.000 0.538 535 F N -0.564 119.481 119.950 0.157 0.000 3.019 535 F HA -0.259 4.269 4.527 0.002 0.000 0.259 535 F C 0.488 176.333 175.800 0.076 0.000 0.976 535 F CA 1.307 59.356 58.000 0.083 0.000 0.876 535 F CB -1.468 37.562 39.000 0.051 0.000 0.784 535 F HN 0.713 nan 8.300 nan 0.000 0.786 536 E N 0.000 120.294 120.200 0.156 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.464 56.400 0.106 0.000 0.976 536 E CB 0.000 29.733 29.700 0.055 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440