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 3pcl_1_O 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 0.000 177.299 177.300 -0.002 0.000 1.155 301 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 301 P CB 0.000 31.697 31.700 -0.004 0.000 0.726 302 A N -0.533 122.284 122.820 -0.004 0.000 2.466 302 A HA 0.544 4.866 4.320 0.003 0.000 0.238 302 A C 0.185 177.773 177.584 0.006 0.000 1.074 302 A CA 1.090 53.127 52.037 0.001 0.000 0.774 302 A CB -0.590 18.409 19.000 -0.001 0.000 1.015 302 A HN 0.788 nan 8.150 nan 0.000 0.498 303 Q N 0.396 120.203 119.800 0.011 0.000 2.372 303 Q HA 0.512 4.854 4.340 0.003 0.000 0.273 303 Q C -0.890 175.121 176.000 0.018 0.000 1.078 303 Q CA -0.259 55.550 55.803 0.010 0.000 0.806 303 Q CB 1.328 30.068 28.738 0.002 0.000 1.332 303 Q HN 0.890 nan 8.270 nan 0.000 0.435 304 D N 0.880 121.289 120.400 0.016 0.000 2.470 304 D HA 0.138 4.779 4.640 0.003 0.000 0.226 304 D C 0.404 176.703 176.300 -0.002 0.000 1.196 304 D CA 0.233 54.245 54.000 0.021 0.000 0.979 304 D CB 0.167 40.980 40.800 0.021 0.000 1.059 304 D HN 0.643 nan 8.370 nan 0.000 0.515 305 N N 0.441 119.135 118.700 -0.010 0.000 2.210 305 N HA 0.081 4.822 4.740 0.003 0.000 0.203 305 N C -0.359 175.098 175.510 -0.088 0.000 1.175 305 N CA -0.374 52.650 53.050 -0.044 0.000 0.894 305 N CB 0.661 39.125 38.487 -0.037 0.000 1.041 305 N HN -0.002 nan 8.380 nan 0.000 0.506 306 S N 0.027 115.672 115.700 -0.091 0.000 2.621 306 S HA 0.599 5.070 4.470 0.003 0.000 0.302 306 S C -0.715 173.741 174.600 -0.240 0.000 1.093 306 S CA -0.795 57.264 58.200 -0.235 0.000 1.017 306 S CB 1.696 64.698 63.200 -0.329 0.000 1.077 306 S HN 0.076 nan 8.310 nan 0.000 0.517 307 R N 0.753 121.021 120.500 -0.387 0.000 2.740 307 R HA 0.558 4.899 4.340 0.003 0.000 0.282 307 R C -1.640 174.371 176.300 -0.480 0.000 0.969 307 R CA -0.533 55.426 56.100 -0.235 0.000 0.918 307 R CB 1.030 31.242 30.300 -0.145 0.000 1.175 307 R HN 0.528 nan 8.270 nan 0.000 0.464 308 F N 0.396 120.363 119.950 0.029 0.000 2.482 308 F HA 0.315 4.843 4.527 0.002 0.000 0.331 308 F C 0.613 176.439 175.800 0.043 0.000 1.115 308 F CA -0.997 57.031 58.000 0.046 0.000 0.955 308 F CB 1.546 40.569 39.000 0.039 0.000 1.136 308 F HN 0.016 nan 8.300 nan 0.000 0.452 309 V N 4.897 124.916 119.914 0.174 0.000 2.720 309 V HA -0.116 4.006 4.120 0.003 0.000 0.307 309 V C 0.681 176.839 176.094 0.106 0.000 1.071 309 V CA -0.134 62.221 62.300 0.092 0.000 1.199 309 V CB -0.238 31.584 31.823 -0.001 0.000 0.900 309 V HN 0.352 nan 8.190 nan 0.000 0.494 310 I N 5.052 125.669 120.570 0.077 0.000 2.752 310 I HA 0.088 4.259 4.170 0.003 0.000 0.287 310 I C 1.086 177.251 176.117 0.079 0.000 1.188 310 I CA 0.406 61.753 61.300 0.078 0.000 1.427 310 I CB -0.183 37.854 38.000 0.063 0.000 1.365 310 I HN 0.645 nan 8.210 nan 0.000 0.585 311 R N 3.245 123.804 120.500 0.099 0.000 2.594 311 R HA 0.050 4.392 4.340 0.003 0.000 0.272 311 R C -0.178 176.213 176.300 0.152 0.000 1.074 311 R CA -0.401 55.787 56.100 0.148 0.000 1.105 311 R CB 0.390 30.791 30.300 0.168 0.000 1.008 311 R HN 0.458 nan 8.270 nan 0.000 0.472 312 D N 2.012 122.527 120.400 0.192 0.000 2.456 312 D HA 0.079 4.721 4.640 0.003 0.000 0.219 312 D C 0.379 176.856 176.300 0.295 0.000 1.126 312 D CA -0.245 53.858 54.000 0.171 0.000 0.890 312 D CB 0.610 41.458 40.800 0.080 0.000 1.025 312 D HN 0.331 nan 8.370 nan 0.000 0.511 313 R N 2.373 123.013 120.500 0.232 0.000 2.339 313 R HA 0.077 4.419 4.340 0.003 0.000 0.199 313 R C 0.752 177.164 176.300 0.185 0.000 1.018 313 R CA 0.258 56.493 56.100 0.225 0.000 1.036 313 R CB 0.249 30.636 30.300 0.145 0.000 0.899 313 R HN 0.331 nan 8.270 nan 0.000 0.473 314 N N -0.760 118.048 118.700 0.181 0.000 2.254 314 N HA -0.072 4.669 4.740 0.003 0.000 0.190 314 N C 0.697 176.313 175.510 0.178 0.000 1.107 314 N CA 0.270 53.408 53.050 0.147 0.000 0.869 314 N CB 0.290 38.850 38.487 0.120 0.000 0.983 314 N HN 0.382 nan 8.380 nan 0.000 0.487 315 W N 1.714 123.002 121.300 -0.019 0.000 2.539 315 W HA 0.031 4.692 4.660 0.000 0.000 0.299 315 W C 0.433 176.871 176.519 -0.136 0.000 1.165 315 W CA 0.679 57.958 57.345 -0.111 0.000 1.400 315 W CB -0.174 29.176 29.460 -0.184 0.000 1.123 315 W HN -0.015 nan 8.180 nan 0.000 0.533 316 H N 1.435 120.567 119.070 0.105 0.000 2.757 316 H HA 0.083 4.641 4.556 0.003 0.000 0.370 316 H C -1.779 173.542 175.328 -0.012 0.000 1.172 316 H CA -0.702 55.359 56.048 0.022 0.000 1.426 316 H CB -0.187 29.627 29.762 0.086 0.000 1.438 316 H HN -0.108 nan 8.280 nan 0.000 0.612 317 P HA 0.042 nan 4.420 nan 0.000 0.272 317 P C 0.146 177.505 177.300 0.099 0.000 1.223 317 P CA -0.376 62.765 63.100 0.070 0.000 0.784 317 P CB 1.113 32.855 31.700 0.070 0.000 0.923 318 K N 0.895 121.341 120.400 0.076 0.000 2.117 318 K HA 0.370 4.692 4.320 0.003 0.000 0.240 318 K C 1.456 178.100 176.600 0.073 0.000 1.031 318 K CA -0.464 55.867 56.287 0.073 0.000 0.909 318 K CB 0.249 32.784 32.500 0.058 0.000 1.097 318 K HN 0.423 nan 8.250 nan 0.000 0.492 319 A N 0.739 123.594 122.820 0.058 0.000 1.872 319 A HA -0.056 4.266 4.320 0.003 0.000 0.214 319 A C 0.755 178.365 177.584 0.043 0.000 1.187 319 A CA 0.846 52.913 52.037 0.049 0.000 0.614 319 A CB -0.181 18.838 19.000 0.032 0.000 0.826 319 A HN 0.407 nan 8.150 nan 0.000 0.442 320 L N 2.107 123.352 121.223 0.037 0.000 2.268 320 L HA 0.435 4.776 4.340 0.003 0.000 0.289 320 L C -0.148 176.750 176.870 0.046 0.000 1.064 320 L CA 0.732 55.589 54.840 0.028 0.000 0.824 320 L CB 0.694 42.764 42.059 0.018 0.000 1.202 320 L HN 0.240 nan 8.230 nan 0.000 0.433 321 T N 3.032 117.625 114.554 0.064 0.000 3.305 321 T HA 0.357 4.709 4.350 0.003 0.000 0.348 321 T C -1.781 172.979 174.700 0.099 0.000 1.394 321 T CA -1.264 60.892 62.100 0.092 0.000 1.549 321 T CB 0.742 69.693 68.868 0.138 0.000 0.962 321 T HN 0.444 nan 8.240 nan 0.000 0.609 322 P HA -0.185 nan 4.420 nan 0.000 0.218 322 P C 0.797 178.134 177.300 0.060 0.000 1.150 322 P CA 1.246 64.370 63.100 0.040 0.000 0.841 322 P CB 0.247 31.959 31.700 0.019 0.000 0.784 323 D N -1.647 118.803 120.400 0.084 0.000 2.178 323 D HA -0.154 4.487 4.640 0.003 0.000 0.201 323 D C 0.763 177.167 176.300 0.173 0.000 0.980 323 D CA 0.904 54.957 54.000 0.089 0.000 0.842 323 D CB -0.746 40.096 40.800 0.069 0.000 0.948 323 D HN 0.250 nan 8.370 nan 0.000 0.472 324 Y N 2.655 122.995 120.300 0.067 0.000 2.650 324 Y HA 0.149 4.701 4.550 0.003 0.000 0.343 324 Y C 1.105 177.058 175.900 0.089 0.000 1.078 324 Y CA -1.034 57.151 58.100 0.141 0.000 1.356 324 Y CB -0.323 38.229 38.460 0.154 0.000 1.204 324 Y HN -0.228 nan 8.280 nan 0.000 0.508 325 K N 1.697 122.172 120.400 0.125 0.000 2.077 325 K HA -0.221 4.101 4.320 0.003 0.000 0.213 325 K C 1.617 178.142 176.600 -0.125 0.000 1.051 325 K CA 2.374 58.649 56.287 -0.021 0.000 0.929 325 K CB -0.104 32.379 32.500 -0.029 0.000 0.715 325 K HN 0.535 nan 8.250 nan 0.000 0.451 326 T N 0.762 115.171 114.554 -0.243 0.000 2.881 326 T HA -0.113 4.239 4.350 0.003 0.000 0.270 326 T C 1.983 176.467 174.700 -0.360 0.000 1.068 326 T CA 1.497 63.420 62.100 -0.295 0.000 1.131 326 T CB -0.226 68.471 68.868 -0.285 0.000 0.871 326 T HN 0.426 nan 8.240 nan 0.000 0.479 327 S N 1.044 116.433 115.700 -0.518 0.000 2.474 327 S HA 0.004 4.476 4.470 0.003 0.000 0.235 327 S C 1.953 176.472 174.600 -0.135 0.000 0.997 327 S CA 0.369 58.391 58.200 -0.298 0.000 0.949 327 S CB -0.727 62.358 63.200 -0.191 0.000 0.766 327 S HN 0.510 nan 8.310 nan 0.000 0.517 328 I N 2.034 122.533 120.570 -0.118 0.000 2.099 328 I HA -0.162 4.009 4.170 0.003 0.000 0.239 328 I C 2.943 179.029 176.117 -0.052 0.000 1.066 328 I CA 1.571 62.834 61.300 -0.062 0.000 1.324 328 I CB -0.584 37.387 38.000 -0.048 0.000 1.037 328 I HN 0.469 nan 8.210 nan 0.000 0.401 329 A N 0.175 122.959 122.820 -0.060 0.000 2.208 329 A HA 0.040 4.361 4.320 0.003 0.000 0.209 329 A C 1.773 179.331 177.584 -0.043 0.000 1.161 329 A CA 0.453 52.464 52.037 -0.044 0.000 0.782 329 A CB -0.298 18.679 19.000 -0.038 0.000 0.816 329 A HN 0.363 nan 8.150 nan 0.000 0.477 330 R N 0.495 120.959 120.500 -0.060 0.000 2.633 330 R HA 0.169 4.510 4.340 0.003 0.000 0.348 330 R C -0.488 175.792 176.300 -0.032 0.000 1.100 330 R CA 0.409 56.481 56.100 -0.046 0.000 1.068 330 R CB 0.375 30.641 30.300 -0.057 0.000 1.351 330 R HN 0.453 nan 8.270 nan 0.000 0.575 331 S N 0.285 115.969 115.700 -0.026 0.000 2.502 331 S HA 0.568 5.039 4.470 0.003 0.000 0.304 331 S C -2.416 172.182 174.600 -0.004 0.000 1.097 331 S CA -1.672 56.522 58.200 -0.010 0.000 1.045 331 S CB 2.072 65.268 63.200 -0.007 0.000 1.019 331 S HN -0.084 nan 8.310 nan 0.000 0.481 332 P HA 0.338 nan 4.420 nan 0.000 0.269 332 P C 0.136 177.439 177.300 0.005 0.000 1.215 332 P CA -0.541 62.561 63.100 0.003 0.000 0.780 332 P CB 0.627 32.331 31.700 0.007 0.000 0.898 333 R N -0.172 120.330 120.500 0.004 0.000 2.225 333 R HA 0.129 4.471 4.340 0.003 0.000 0.194 333 R C 0.771 177.076 176.300 0.008 0.000 0.957 333 R CA 0.471 56.575 56.100 0.006 0.000 1.042 333 R CB 0.029 30.331 30.300 0.003 0.000 1.004 333 R HN 0.570 nan 8.270 nan 0.000 0.509 334 Q N 0.535 120.339 119.800 0.008 0.000 2.312 334 Q HA 0.406 4.748 4.340 0.003 0.000 0.236 334 Q C -0.216 175.791 176.000 0.013 0.000 0.965 334 Q CA -0.212 55.597 55.803 0.010 0.000 0.894 334 Q CB 1.088 29.831 28.738 0.008 0.000 1.225 334 Q HN 0.070 nan 8.270 nan 0.000 0.478 335 A N 1.751 124.579 122.820 0.014 0.000 2.332 335 A HA 0.403 4.725 4.320 0.003 0.000 0.258 335 A C 0.030 177.624 177.584 0.017 0.000 1.087 335 A CA -0.507 51.541 52.037 0.018 0.000 0.802 335 A CB 0.177 19.188 19.000 0.019 0.000 1.042 335 A HN 0.672 nan 8.150 nan 0.000 0.489 336 L N 1.144 122.379 121.223 0.020 0.000 2.461 336 L HA 0.182 4.523 4.340 0.003 0.000 0.272 336 L C -0.270 176.612 176.870 0.020 0.000 1.197 336 L CA -0.374 54.478 54.840 0.020 0.000 0.836 336 L CB 0.546 42.618 42.059 0.022 0.000 1.105 336 L HN 0.386 nan 8.230 nan 0.000 0.477 337 V N 2.325 122.250 119.914 0.018 0.000 2.364 337 V HA 0.137 4.258 4.120 0.003 0.000 0.272 337 V C 0.325 176.432 176.094 0.021 0.000 1.036 337 V CA -0.319 61.992 62.300 0.019 0.000 0.880 337 V CB 1.239 33.071 31.823 0.016 0.000 0.991 337 V HN 0.790 nan 8.190 nan 0.000 0.460 338 S N 6.739 122.453 115.700 0.024 0.000 2.528 338 S HA 0.622 5.094 4.470 0.003 0.000 0.277 338 S C -0.087 174.529 174.600 0.027 0.000 1.297 338 S CA -0.322 57.895 58.200 0.028 0.000 1.052 338 S CB 0.490 63.709 63.200 0.031 0.000 0.917 338 S HN 0.697 nan 8.310 nan 0.000 0.492 339 I N 0.333 120.921 120.570 0.029 0.000 2.785 339 I HA 0.698 4.869 4.170 0.003 0.000 0.302 339 I C -2.594 173.545 176.117 0.036 0.000 1.069 339 I CA -2.710 58.608 61.300 0.029 0.000 1.045 339 I CB 1.530 39.545 38.000 0.025 0.000 1.236 339 I HN 0.338 nan 8.210 nan 0.000 0.429 340 P HA 0.236 nan 4.420 nan 0.000 0.274 340 P C -1.155 176.173 177.300 0.046 0.000 1.231 340 P CA -0.214 62.911 63.100 0.042 0.000 0.790 340 P CB 0.664 32.387 31.700 0.037 0.000 0.951 341 Q N 0.571 120.405 119.800 0.057 0.000 2.296 341 Q HA 0.350 4.692 4.340 0.003 0.000 0.262 341 Q C 0.389 176.423 176.000 0.058 0.000 0.981 341 Q CA -0.030 55.816 55.803 0.071 0.000 0.905 341 Q CB 0.636 29.438 28.738 0.106 0.000 1.186 341 Q HN 0.614 nan 8.270 nan 0.000 0.399 342 S N 1.492 117.223 115.700 0.053 0.000 2.751 342 S HA 0.391 4.863 4.470 0.003 0.000 0.310 342 S C 0.741 175.369 174.600 0.047 0.000 1.128 342 S CA -0.921 57.304 58.200 0.041 0.000 0.931 342 S CB 0.658 63.876 63.200 0.031 0.000 1.177 342 S HN 0.773 nan 8.310 nan 0.000 0.530 343 I N 1.117 121.709 120.570 0.036 0.000 2.423 343 I HA -0.171 4.000 4.170 0.003 0.000 0.254 343 I C 2.012 178.148 176.117 0.032 0.000 1.151 343 I CA 1.376 62.698 61.300 0.036 0.000 1.421 343 I CB -0.370 37.644 38.000 0.024 0.000 1.079 343 I HN 0.752 nan 8.210 nan 0.000 0.431 344 S N 0.643 116.359 115.700 0.026 0.000 2.368 344 S HA -0.210 4.262 4.470 0.003 0.000 0.225 344 S C 1.685 176.294 174.600 0.015 0.000 1.030 344 S CA 1.778 59.988 58.200 0.017 0.000 0.999 344 S CB -0.158 63.050 63.200 0.014 0.000 0.844 344 S HN 0.525 nan 8.310 nan 0.000 0.459 345 E N 0.331 120.547 120.200 0.027 0.000 2.190 345 E HA -0.005 4.347 4.350 0.003 0.000 0.191 345 E C 2.163 178.778 176.600 0.026 0.000 0.978 345 E CA 1.204 57.616 56.400 0.020 0.000 0.839 345 E CB -0.283 29.437 29.700 0.035 0.000 0.787 345 E HN 0.627 nan 8.360 nan 0.000 0.473 346 T N -1.590 113.021 114.554 0.095 0.000 3.169 346 T HA 0.065 4.417 4.350 0.003 0.000 0.250 346 T C 0.771 175.565 174.700 0.157 0.000 1.111 346 T CA 0.345 62.573 62.100 0.214 0.000 1.010 346 T CB -0.485 68.550 68.868 0.279 0.000 0.984 346 T HN 0.142 nan 8.240 nan 0.000 0.537 347 T N -2.265 112.321 114.554 0.053 0.000 2.910 347 T HA 0.815 5.167 4.350 0.003 0.000 0.287 347 T C -0.020 174.667 174.700 -0.021 0.000 1.050 347 T CA -0.438 61.679 62.100 0.028 0.000 1.011 347 T CB 1.960 70.839 68.868 0.019 0.000 1.195 347 T HN 0.561 nan 8.240 nan 0.000 0.540 348 G N 0.295 109.073 108.800 -0.036 0.000 2.451 348 G HA2 0.615 4.577 3.960 0.003 0.000 0.292 348 G HA3 0.615 4.577 3.960 0.003 0.000 0.292 348 G C -3.153 171.678 174.900 -0.114 0.000 1.427 348 G CA -1.048 44.016 45.100 -0.059 0.000 0.792 348 G HN 0.802 nan 8.290 nan 0.000 0.498 349 P HA 0.247 nan 4.420 nan 0.000 0.271 349 P C -1.066 175.901 177.300 -0.555 0.000 1.218 349 P CA -0.418 62.414 63.100 -0.447 0.000 0.780 349 P CB 1.133 32.438 31.700 -0.659 0.000 0.901 350 N N 1.799 120.161 118.700 -0.563 0.000 2.446 350 N HA 0.184 4.925 4.740 0.003 0.000 0.265 350 N C -0.637 174.581 175.510 -0.487 0.000 0.975 350 N CA -0.448 52.375 53.050 -0.378 0.000 0.928 350 N CB 0.413 38.788 38.487 -0.188 0.000 1.160 350 N HN 0.141 nan 8.380 nan 0.000 0.495 351 F N 1.439 121.383 119.950 -0.009 0.000 2.645 351 F HA 0.232 4.761 4.527 0.002 0.000 0.300 351 F C 2.102 177.898 175.800 -0.007 0.000 1.115 351 F CA -0.263 57.740 58.000 0.005 0.000 1.355 351 F CB 0.133 39.179 39.000 0.077 0.000 1.026 351 F HN 0.416 nan 8.300 nan 0.000 0.536 352 S N -0.491 115.181 115.700 -0.047 0.000 2.374 352 S HA -0.255 4.216 4.470 0.003 0.000 0.227 352 S C 1.399 175.844 174.600 -0.259 0.000 1.037 352 S CA 1.707 59.789 58.200 -0.197 0.000 1.024 352 S CB -0.505 62.451 63.200 -0.406 0.000 0.861 352 S HN 0.584 nan 8.310 nan 0.000 0.456 353 H N -0.372 118.763 119.070 0.109 0.000 2.533 353 H HA 0.313 4.871 4.556 0.003 0.000 0.271 353 H C 0.082 175.437 175.328 0.045 0.000 1.000 353 H CA -0.597 55.494 56.048 0.071 0.000 1.149 353 H CB 0.010 29.793 29.762 0.034 0.000 1.375 353 H HN 0.152 nan 8.280 nan 0.000 0.582 354 L N 1.579 122.842 121.223 0.066 0.000 2.453 354 L HA 0.187 4.529 4.340 0.003 0.000 0.272 354 L C 0.982 177.719 176.870 -0.222 0.000 1.182 354 L CA 0.046 54.800 54.840 -0.142 0.000 0.858 354 L CB 0.605 42.463 42.059 -0.335 0.000 1.120 354 L HN 0.181 nan 8.230 nan 0.000 0.474 355 G N 5.212 113.897 108.800 -0.193 0.000 2.741 355 G HA2 0.233 4.194 3.960 0.003 0.000 0.301 355 G HA3 0.233 4.194 3.960 0.003 0.000 0.301 355 G C -0.418 174.404 174.900 -0.131 0.000 0.834 355 G CA -0.394 44.653 45.100 -0.088 0.000 1.683 355 G HN 0.446 nan 8.290 nan 0.000 0.506 356 F N 1.452 121.424 119.950 0.036 0.000 2.443 356 F HA 0.414 4.943 4.527 0.003 0.000 0.353 356 F C 1.446 177.261 175.800 0.025 0.000 1.101 356 F CA -0.065 57.955 58.000 0.032 0.000 1.226 356 F CB 1.091 40.109 39.000 0.031 0.000 1.140 356 F HN 0.436 nan 8.300 nan 0.000 0.557 357 G N 0.922 109.852 108.800 0.217 0.000 2.667 357 G HA2 0.352 4.314 3.960 0.003 0.000 0.250 357 G HA3 0.352 4.314 3.960 0.003 0.000 0.250 357 G C 0.782 175.749 174.900 0.112 0.000 1.212 357 G CA -0.140 45.034 45.100 0.122 0.000 0.874 357 G HN 0.900 nan 8.290 nan 0.000 0.561 358 A N -0.380 122.426 122.820 -0.023 0.000 1.969 358 A HA -0.020 4.301 4.320 0.003 0.000 0.218 358 A C 1.547 179.033 177.584 -0.164 0.000 1.169 358 A CA 1.181 53.119 52.037 -0.165 0.000 0.635 358 A CB -0.272 18.483 19.000 -0.408 0.000 0.810 358 A HN 0.618 nan 8.150 nan 0.000 0.445 359 H N -0.590 118.582 119.070 0.170 0.000 2.469 359 H HA 0.161 4.718 4.556 0.002 0.000 0.286 359 H C 0.208 175.625 175.328 0.149 0.000 1.106 359 H CA -0.283 55.833 56.048 0.112 0.000 1.055 359 H CB 0.087 29.878 29.762 0.047 0.000 1.618 359 H HN 0.398 nan 8.280 nan 0.000 0.559 360 D N 0.205 120.821 120.400 0.361 0.000 2.144 360 D HA -0.137 4.505 4.640 0.003 0.000 0.199 360 D C 1.745 178.281 176.300 0.392 0.000 0.984 360 D CA 1.308 55.516 54.000 0.347 0.000 0.834 360 D CB -0.008 41.021 40.800 0.382 0.000 0.955 360 D HN 0.762 nan 8.370 nan 0.000 0.465 361 H N -2.493 116.716 119.070 0.232 0.000 2.551 361 H HA 0.257 4.814 4.556 0.002 0.000 0.271 361 H C -0.224 175.320 175.328 0.360 0.000 0.984 361 H CA -0.344 55.919 56.048 0.359 0.000 1.164 361 H CB 0.333 30.108 29.762 0.021 0.000 1.437 361 H HN -0.203 nan 8.280 nan 0.000 0.550 362 D N 1.223 121.511 120.400 -0.186 0.000 2.477 362 D HA 0.079 4.721 4.640 0.003 0.000 0.239 362 D C 0.537 176.837 176.300 -0.001 0.000 1.102 362 D CA -0.530 53.377 54.000 -0.156 0.000 0.901 362 D CB 0.943 41.578 40.800 -0.275 0.000 1.026 362 D HN 0.227 nan 8.370 nan 0.000 0.515 363 L N 2.968 124.226 121.223 0.057 0.000 2.450 363 L HA -0.095 4.247 4.340 0.003 0.000 0.224 363 L C 2.007 178.941 176.870 0.106 0.000 1.149 363 L CA 0.695 55.557 54.840 0.036 0.000 0.816 363 L CB -0.215 41.861 42.059 0.030 0.000 0.932 363 L HN 0.416 nan 8.230 nan 0.000 0.449 364 L N -1.559 119.724 121.223 0.100 0.000 2.179 364 L HA -0.062 4.280 4.340 0.003 0.000 0.208 364 L C 2.000 178.890 176.870 0.033 0.000 1.096 364 L CA 1.533 56.432 54.840 0.098 0.000 0.779 364 L CB -0.355 41.739 42.059 0.057 0.000 0.922 364 L HN 0.180 nan 8.230 nan 0.000 0.443 365 L N -0.553 120.638 121.223 -0.053 0.000 2.515 365 L HA 0.066 4.408 4.340 0.003 0.000 0.223 365 L C 1.623 178.455 176.870 -0.063 0.000 1.079 365 L CA 0.357 55.106 54.840 -0.151 0.000 0.857 365 L CB -0.418 41.351 42.059 -0.484 0.000 1.050 365 L HN 0.395 nan 8.230 nan 0.000 0.476 366 N N 0.386 119.101 118.700 0.025 0.000 2.550 366 N HA -0.139 4.603 4.740 0.003 0.000 0.186 366 N C 0.331 175.911 175.510 0.117 0.000 1.110 366 N CA 0.337 53.443 53.050 0.094 0.000 0.912 366 N CB -0.125 38.435 38.487 0.122 0.000 0.968 366 N HN 0.194 nan 8.380 nan 0.000 0.448 372 L N 1.735 122.985 121.223 0.045 0.000 2.309 372 L HA 0.620 4.961 4.340 0.003 0.000 0.282 372 L C -1.833 175.068 176.870 0.051 0.000 1.036 372 L CA -2.228 52.639 54.840 0.045 0.000 0.806 372 L CB 1.237 43.309 42.059 0.022 0.000 1.220 372 L HN 0.297 nan 8.230 nan 0.000 0.429 373 P HA 0.187 nan 4.420 nan 0.000 0.269 373 P C -0.353 176.924 177.300 -0.037 0.000 1.209 373 P CA -0.024 63.099 63.100 0.038 0.000 0.776 373 P CB 0.526 32.261 31.700 0.059 0.000 0.876 374 I N 1.130 121.657 120.570 -0.072 0.000 2.472 374 I HA 0.599 4.771 4.170 0.003 0.000 0.290 374 I C 1.075 177.106 176.117 -0.142 0.000 1.016 374 I CA 0.696 61.947 61.300 -0.082 0.000 1.348 374 I CB 0.729 38.690 38.000 -0.065 0.000 1.417 374 I HN 0.609 nan 8.210 nan 0.000 0.521 375 G N 4.205 112.933 108.800 -0.121 0.000 2.351 375 G HA2 -0.022 3.940 3.960 0.003 0.000 0.353 375 G HA3 -0.022 3.940 3.960 0.003 0.000 0.353 375 G C -1.346 173.487 174.900 -0.113 0.000 1.358 375 G CA -1.000 44.009 45.100 -0.152 0.000 0.995 375 G HN 0.553 nan 8.290 nan 0.000 0.611 376 E N 0.740 120.869 120.200 -0.118 0.000 2.265 376 E HA 0.281 4.633 4.350 0.003 0.000 0.272 376 E C 0.428 176.996 176.600 -0.053 0.000 1.067 376 E CA -0.050 56.304 56.400 -0.076 0.000 0.900 376 E CB 0.668 30.316 29.700 -0.087 0.000 1.017 376 E HN 0.382 nan 8.360 nan 0.000 0.431 377 R N 3.611 124.101 120.500 -0.017 0.000 2.347 377 R HA 0.335 4.677 4.340 0.003 0.000 0.304 377 R C 0.277 176.611 176.300 0.056 0.000 1.072 377 R CA 0.108 56.217 56.100 0.014 0.000 0.980 377 R CB 0.027 30.338 30.300 0.018 0.000 0.986 377 R HN 0.532 nan 8.270 nan 0.000 0.448 378 I N -1.140 119.485 120.570 0.092 0.000 2.994 378 I HA 0.536 4.707 4.170 0.003 0.000 0.306 378 I C -0.828 175.403 176.117 0.190 0.000 1.195 378 I CA -1.301 60.098 61.300 0.164 0.000 1.001 378 I CB 2.122 40.285 38.000 0.273 0.000 1.244 378 I HN 0.402 nan 8.210 nan 0.000 0.437 379 I N 3.682 124.379 120.570 0.210 0.000 2.354 379 I HA 0.444 4.615 4.170 0.003 0.000 0.292 379 I C -0.739 175.560 176.117 0.304 0.000 0.989 379 I CA -1.051 60.382 61.300 0.221 0.000 1.188 379 I CB 2.015 40.103 38.000 0.146 0.000 1.342 379 I HN 0.295 nan 8.210 nan 0.000 0.457 380 V N 6.110 126.246 119.914 0.371 0.000 2.357 380 V HA 0.774 4.896 4.120 0.003 0.000 0.284 380 V C 0.129 176.475 176.094 0.420 0.000 1.018 380 V CA -0.256 62.317 62.300 0.455 0.000 0.841 380 V CB 1.207 33.346 31.823 0.527 0.000 0.991 380 V HN 0.872 nan 8.190 nan 0.000 0.437 381 A N 3.642 126.589 122.820 0.210 0.000 2.566 381 A HA 1.080 5.401 4.320 0.003 0.000 0.292 381 A C -0.078 177.325 177.584 -0.301 0.000 1.112 381 A CA -0.076 51.859 52.037 -0.171 0.000 0.707 381 A CB 2.208 21.156 19.000 -0.087 0.000 1.302 381 A HN 1.541 nan 8.150 nan 0.000 0.409 382 G N -0.396 108.011 108.800 -0.654 0.000 2.323 382 G HA2 0.508 4.470 3.960 0.003 0.000 0.291 382 G HA3 0.508 4.470 3.960 0.003 0.000 0.291 382 G C -1.583 173.197 174.900 -0.201 0.000 1.278 382 G CA -0.626 44.314 45.100 -0.267 0.000 0.860 382 G HN 0.782 nan 8.290 nan 0.000 0.504 383 R N -0.806 119.668 120.500 -0.044 0.000 2.740 383 R HA 0.692 5.034 4.340 0.003 0.000 0.282 383 R C -1.234 175.053 176.300 -0.022 0.000 0.969 383 R CA -0.619 55.382 56.100 -0.165 0.000 0.918 383 R CB 2.229 32.262 30.300 -0.445 0.000 1.175 383 R HN 0.407 nan 8.270 nan 0.000 0.464 384 V N 4.940 124.847 119.914 -0.011 0.000 2.347 384 V HA 0.381 4.503 4.120 0.003 0.000 0.280 384 V C 0.084 176.151 176.094 -0.046 0.000 1.021 384 V CA -0.564 61.742 62.300 0.010 0.000 0.847 384 V CB 1.107 32.975 31.823 0.075 0.000 0.990 384 V HN 0.593 nan 8.190 nan 0.000 0.444 385 V N 1.514 121.400 119.914 -0.045 0.000 3.126 385 V HA 0.862 4.983 4.120 0.003 0.000 0.314 385 V C -0.649 175.446 176.094 0.002 0.000 1.138 385 V CA -0.833 61.449 62.300 -0.031 0.000 1.034 385 V CB 2.305 34.098 31.823 -0.050 0.000 1.075 385 V HN 0.767 nan 8.190 nan 0.000 0.442 386 D N 0.355 120.774 120.400 0.032 0.000 2.478 386 D HA 0.282 4.924 4.640 0.003 0.000 0.263 386 D C 0.746 177.043 176.300 -0.006 0.000 1.153 386 D CA -0.408 53.625 54.000 0.054 0.000 1.038 386 D CB 1.038 41.920 40.800 0.136 0.000 1.120 386 D HN 0.634 nan 8.370 nan 0.000 0.564 387 Q N -1.234 118.517 119.800 -0.081 0.000 2.291 387 Q HA -0.135 4.207 4.340 0.003 0.000 0.206 387 Q C 0.992 176.829 176.000 -0.271 0.000 0.976 387 Q CA 1.141 56.812 55.803 -0.221 0.000 0.875 387 Q CB -0.356 28.187 28.738 -0.325 0.000 0.927 387 Q HN 0.526 nan 8.270 nan 0.000 0.450 388 Y N -0.608 119.678 120.300 -0.022 0.000 2.529 388 Y HA 0.130 4.682 4.550 0.003 0.000 0.290 388 Y C 1.676 177.560 175.900 -0.026 0.000 1.177 388 Y CA 0.598 58.682 58.100 -0.026 0.000 1.305 388 Y CB 0.292 38.736 38.460 -0.026 0.000 1.047 388 Y HN 0.215 nan 8.280 nan 0.000 0.522 389 G N 0.337 109.177 108.800 0.067 0.000 2.176 389 G HA2 -0.324 3.637 3.960 0.003 0.000 0.253 389 G HA3 -0.324 3.637 3.960 0.003 0.000 0.253 389 G C 0.364 175.283 174.900 0.032 0.000 0.979 389 G CA 0.107 45.225 45.100 0.030 0.000 0.641 389 G HN 0.354 nan 8.290 nan 0.000 0.530 390 K N 1.349 121.788 120.400 0.065 0.000 2.298 390 K HA 0.464 4.785 4.320 0.003 0.000 0.280 390 K C -2.249 174.360 176.600 0.015 0.000 1.032 390 K CA -1.675 54.637 56.287 0.041 0.000 0.958 390 K CB 0.961 33.499 32.500 0.063 0.000 0.978 390 K HN 0.059 nan 8.250 nan 0.000 0.472 391 P HA 0.003 nan 4.420 nan 0.000 0.272 391 P C -1.134 176.161 177.300 -0.008 0.000 1.223 391 P CA -0.435 62.638 63.100 -0.046 0.000 0.784 391 P CB 0.738 32.396 31.700 -0.069 0.000 0.923 392 V N 3.969 123.879 119.914 -0.006 0.000 2.266 392 V HA 0.266 4.387 4.120 0.003 0.000 0.271 392 V C -1.944 174.166 176.094 0.027 0.000 1.032 392 V CA -1.778 60.539 62.300 0.030 0.000 0.806 392 V CB 0.856 32.709 31.823 0.050 0.000 1.052 392 V HN 0.571 nan 8.190 nan 0.000 0.449 393 P HA 0.208 nan 4.420 nan 0.000 0.274 393 P C -0.104 177.221 177.300 0.043 0.000 1.231 393 P CA -0.090 63.027 63.100 0.028 0.000 0.790 393 P CB 0.483 32.197 31.700 0.023 0.000 0.951 394 N N -2.072 116.654 118.700 0.043 0.000 2.714 394 N HA -0.158 4.584 4.740 0.003 0.000 0.252 394 N C -0.150 175.415 175.510 0.093 0.000 1.014 394 N CA 0.966 54.049 53.050 0.055 0.000 0.735 394 N CB -1.671 36.840 38.487 0.039 0.000 0.924 394 N HN 0.481 nan 8.380 nan 0.000 0.540 395 T N -0.116 114.499 114.554 0.102 0.000 2.952 395 T HA 0.626 4.978 4.350 0.003 0.000 0.286 395 T C -0.540 174.262 174.700 0.171 0.000 1.024 395 T CA -0.791 61.397 62.100 0.148 0.000 1.029 395 T CB 1.030 69.967 68.868 0.115 0.000 1.094 395 T HN 0.233 nan 8.240 nan 0.000 0.515 396 L N 4.336 125.697 121.223 0.230 0.000 2.275 396 L HA 0.679 5.021 4.340 0.003 0.000 0.288 396 L C -1.184 175.766 176.870 0.135 0.000 1.046 396 L CA -0.179 54.770 54.840 0.182 0.000 0.805 396 L CB 0.908 43.032 42.059 0.109 0.000 1.193 396 L HN 0.369 nan 8.230 nan 0.000 0.426 397 V N 4.698 124.692 119.914 0.133 0.000 2.487 397 V HA 0.545 4.667 4.120 0.003 0.000 0.298 397 V C -0.424 175.811 176.094 0.236 0.000 1.028 397 V CA -0.671 61.728 62.300 0.166 0.000 0.860 397 V CB 1.480 33.368 31.823 0.109 0.000 0.991 397 V HN 0.788 nan 8.190 nan 0.000 0.427 398 E N 4.654 124.944 120.200 0.149 0.000 2.256 398 E HA 0.823 5.175 4.350 0.003 0.000 0.267 398 E C -0.875 175.660 176.600 -0.108 0.000 0.892 398 E CA -0.883 55.574 56.400 0.095 0.000 0.775 398 E CB 2.518 32.295 29.700 0.128 0.000 1.207 398 E HN 0.755 nan 8.360 nan 0.000 0.420 399 M N 0.324 119.738 119.600 -0.310 0.000 2.501 399 M HA 0.759 5.240 4.480 0.003 0.000 0.293 399 M C -1.795 174.451 176.300 -0.090 0.000 1.192 399 M CA -0.666 54.284 55.300 -0.584 0.000 0.886 399 M CB 1.231 32.969 32.600 -1.436 0.000 1.710 399 M HN 0.585 nan 8.290 nan 0.000 0.457 400 W N 0.710 121.847 121.300 -0.271 0.000 3.118 400 W HA 0.869 5.531 4.660 0.003 0.000 0.328 400 W C -1.693 174.813 176.519 -0.022 0.000 1.239 400 W CA -0.492 56.775 57.345 -0.130 0.000 1.176 400 W CB 0.962 30.379 29.460 -0.072 0.000 1.433 400 W HN 1.173 nan 8.180 nan 0.000 0.562 401 Q N 1.245 121.121 119.800 0.127 0.000 2.804 401 Q HA 0.734 5.076 4.340 0.003 0.000 0.302 401 Q C -1.481 174.355 176.000 -0.273 0.000 0.885 401 Q CA -1.186 54.565 55.803 -0.086 0.000 0.759 401 Q CB 1.254 29.915 28.738 -0.130 0.000 1.465 401 Q HN 0.956 nan 8.270 nan 0.000 0.432 402 A N 0.981 123.350 122.820 -0.751 0.000 2.239 402 A HA 0.638 4.960 4.320 0.003 0.000 0.303 402 A C -0.215 177.219 177.584 -0.251 0.000 1.114 402 A CA -0.052 51.524 52.037 -0.769 0.000 0.871 402 A CB 0.129 18.541 19.000 -0.981 0.000 1.201 402 A HN 0.821 nan 8.150 nan 0.000 0.506 403 N N -0.743 117.835 118.700 -0.203 0.000 2.374 403 N HA 0.373 5.114 4.740 0.003 0.000 0.284 403 N C 0.956 176.265 175.510 -0.335 0.000 1.280 403 N CA 0.255 53.070 53.050 -0.393 0.000 0.963 403 N CB 0.004 38.334 38.487 -0.261 0.000 1.141 403 N HN 0.628 nan 8.380 nan 0.000 0.565 404 A N -1.126 121.472 122.820 -0.370 0.000 1.978 404 A HA 0.000 4.322 4.320 0.003 0.000 0.220 404 A C 1.812 179.323 177.584 -0.123 0.000 1.170 404 A CA 1.840 53.728 52.037 -0.249 0.000 0.636 404 A CB -1.513 17.343 19.000 -0.240 0.000 0.810 404 A HN 0.827 nan 8.150 nan 0.000 0.448 405 G N -2.279 106.481 108.800 -0.067 0.000 3.042 405 G HA2 0.391 4.352 3.960 0.003 0.000 0.212 405 G HA3 0.391 4.352 3.960 0.003 0.000 0.212 405 G C 1.045 176.060 174.900 0.192 0.000 1.166 405 G CA 0.459 45.585 45.100 0.044 0.000 0.767 405 G HN 1.626 nan 8.290 nan 0.000 0.546 406 G N -0.316 108.557 108.800 0.120 0.000 2.149 406 G HA2 -0.241 3.720 3.960 0.003 0.000 0.235 406 G HA3 -0.241 3.720 3.960 0.003 0.000 0.235 406 G C 0.212 175.351 174.900 0.398 0.000 1.018 406 G CA 0.237 45.481 45.100 0.241 0.000 0.728 406 G HN 0.714 nan 8.290 nan 0.000 0.508 407 R N -0.233 120.390 120.500 0.206 0.000 2.338 407 R HA 0.681 5.023 4.340 0.003 0.000 0.317 407 R C -0.502 175.849 176.300 0.085 0.000 0.968 407 R CA -1.023 55.234 56.100 0.260 0.000 0.849 407 R CB 0.333 30.735 30.300 0.170 0.000 1.128 407 R HN 0.155 nan 8.270 nan 0.000 0.448 408 Y N 2.279 122.677 120.300 0.162 0.000 2.320 408 Y HA 0.355 4.906 4.550 0.002 0.000 0.324 408 Y C 0.839 176.805 175.900 0.110 0.000 1.190 408 Y CA -0.311 57.848 58.100 0.098 0.000 1.215 408 Y CB 1.277 39.756 38.460 0.031 0.000 1.221 408 Y HN 0.379 nan 8.280 nan 0.000 0.486 409 R N 3.998 124.637 120.500 0.232 0.000 3.235 409 R HA 0.136 4.477 4.340 0.003 0.000 0.232 409 R C -1.380 175.019 176.300 0.166 0.000 1.475 409 R CA 0.023 56.195 56.100 0.120 0.000 1.405 409 R CB -0.486 29.791 30.300 -0.039 0.000 1.266 409 R HN 0.687 nan 8.270 nan 0.000 0.650 410 H N 2.024 121.151 119.070 0.095 0.000 3.029 410 H HA 0.138 4.696 4.556 0.003 0.000 0.358 410 H C -0.073 175.287 175.328 0.054 0.000 1.129 410 H CA -0.590 55.487 56.048 0.049 0.000 1.230 410 H CB 1.483 31.254 29.762 0.014 0.000 1.827 410 H HN 0.330 nan 8.280 nan 0.000 0.530 411 K N 2.425 122.840 120.400 0.024 0.000 2.077 411 K HA -0.219 4.102 4.320 0.003 0.000 0.213 411 K C 1.045 177.811 176.600 0.276 0.000 1.051 411 K CA 2.321 58.672 56.287 0.105 0.000 0.929 411 K CB -0.011 32.467 32.500 -0.036 0.000 0.715 411 K HN 0.553 nan 8.250 nan 0.000 0.451 412 N N 0.717 119.751 118.700 0.556 0.000 2.515 412 N HA -0.079 4.663 4.740 0.003 0.000 0.185 412 N C -0.135 175.461 175.510 0.143 0.000 1.109 412 N CA -0.030 53.157 53.050 0.229 0.000 0.903 412 N CB 0.108 38.660 38.487 0.109 0.000 0.969 412 N HN 0.129 nan 8.380 nan 0.000 0.450 413 D N 0.911 121.432 120.400 0.201 0.000 2.365 413 D HA 0.101 4.743 4.640 0.003 0.000 0.237 413 D C 0.175 176.618 176.300 0.238 0.000 1.190 413 D CA -0.299 53.845 54.000 0.239 0.000 0.867 413 D CB 0.495 41.477 40.800 0.303 0.000 1.050 413 D HN -0.096 nan 8.370 nan 0.000 0.491 414 R N 3.375 124.008 120.500 0.221 0.000 2.552 414 R HA 0.057 4.398 4.340 0.003 0.000 0.314 414 R C -0.196 176.225 176.300 0.201 0.000 1.041 414 R CA -0.649 55.553 56.100 0.170 0.000 1.076 414 R CB -1.051 29.319 30.300 0.116 0.000 1.290 414 R HN 0.447 nan 8.270 nan 0.000 0.563 415 Y N 2.603 122.973 120.300 0.117 0.000 2.610 415 Y HA -0.071 4.480 4.550 0.003 0.000 0.332 415 Y C 1.662 177.600 175.900 0.064 0.000 1.201 415 Y CA -0.724 57.409 58.100 0.054 0.000 1.465 415 Y CB 0.774 39.274 38.460 0.068 0.000 1.283 415 Y HN 0.133 nan 8.280 nan 0.000 0.563 416 L N 4.040 125.093 121.223 -0.283 0.000 2.549 416 L HA 0.150 4.492 4.340 0.003 0.000 0.230 416 L C 0.582 177.163 176.870 -0.482 0.000 1.162 416 L CA 0.893 55.541 54.840 -0.320 0.000 0.834 416 L CB -0.880 41.087 42.059 -0.152 0.000 0.947 416 L HN 0.657 nan 8.230 nan 0.000 0.452 417 A N 2.017 124.299 122.820 -0.896 0.000 2.401 417 A HA 0.552 4.874 4.320 0.003 0.000 0.259 417 A C -2.177 175.286 177.584 -0.201 0.000 1.103 417 A CA -1.320 50.423 52.037 -0.490 0.000 0.789 417 A CB -0.314 18.424 19.000 -0.436 0.000 1.035 417 A HN 0.239 nan 8.150 nan 0.000 0.491 418 P HA 0.235 nan 4.420 nan 0.000 0.272 418 P C -0.387 176.903 177.300 -0.017 0.000 1.230 418 P CA -0.155 62.916 63.100 -0.048 0.000 0.788 418 P CB 0.548 32.226 31.700 -0.037 0.000 0.949 419 L N 1.332 122.560 121.223 0.009 0.000 2.453 419 L HA 0.202 4.543 4.340 0.003 0.000 0.261 419 L C 1.014 177.891 176.870 0.013 0.000 1.179 419 L CA 0.069 54.922 54.840 0.021 0.000 0.813 419 L CB 0.130 42.210 42.059 0.036 0.000 1.110 419 L HN 0.365 nan 8.230 nan 0.000 0.466 420 D N 2.824 123.231 120.400 0.013 0.000 2.427 420 D HA 0.213 4.854 4.640 0.003 0.000 0.226 420 D C -1.754 174.584 176.300 0.064 0.000 1.076 420 D CA -2.110 51.904 54.000 0.023 0.000 0.849 420 D CB 1.756 42.546 40.800 -0.015 0.000 1.052 420 D HN 0.120 nan 8.370 nan 0.000 0.515 421 P HA -0.143 nan 4.420 nan 0.000 0.217 421 P C 0.040 177.527 177.300 0.312 0.000 1.148 421 P CA 1.234 64.445 63.100 0.185 0.000 0.834 421 P CB 0.187 31.964 31.700 0.128 0.000 0.783 422 N N -2.377 116.473 118.700 0.249 0.000 2.251 422 N HA 0.171 4.912 4.740 0.003 0.000 0.217 422 N C -0.485 175.235 175.510 0.351 0.000 1.124 422 N CA -0.237 53.009 53.050 0.327 0.000 0.843 422 N CB -0.080 38.520 38.487 0.188 0.000 1.024 422 N HN 0.090 nan 8.380 nan 0.000 0.501 423 F N -0.588 119.294 119.950 -0.114 0.000 2.539 423 F HA 0.572 5.100 4.527 0.003 0.000 0.318 423 F C 0.918 176.171 175.800 -0.912 0.000 1.135 423 F CA -0.927 56.878 58.000 -0.325 0.000 0.915 423 F CB 1.480 40.365 39.000 -0.191 0.000 1.176 423 F HN -0.081 nan 8.300 nan 0.000 0.440 424 G N 1.804 109.852 108.800 -1.253 0.000 2.599 424 G HA2 0.373 4.334 3.960 0.003 0.000 0.210 424 G HA3 0.373 4.334 3.960 0.003 0.000 0.210 424 G C 0.944 175.350 174.900 -0.822 0.000 1.177 424 G CA 0.282 44.753 45.100 -1.048 0.000 0.835 424 G HN 1.727 nan 8.290 nan 0.000 0.575 425 G N -1.448 106.658 108.800 -1.156 0.000 2.135 425 G HA2 -0.031 3.931 3.960 0.003 0.000 0.183 425 G HA3 -0.031 3.931 3.960 0.003 0.000 0.183 425 G C -0.258 174.489 174.900 -0.256 0.000 1.004 425 G CA 0.003 44.670 45.100 -0.721 0.000 0.677 425 G HN 0.977 nan 8.290 nan 0.000 0.512 426 V N -0.264 119.503 119.914 -0.244 0.000 2.656 426 V HA 0.957 5.078 4.120 0.003 0.000 0.307 426 V C 0.600 176.644 176.094 -0.083 0.000 1.051 426 V CA 0.046 62.291 62.300 -0.091 0.000 0.893 426 V CB 1.853 33.649 31.823 -0.046 0.000 0.999 426 V HN 1.113 nan 8.190 nan 0.000 0.426 427 G N 3.392 112.136 108.800 -0.094 0.000 2.690 427 G HA2 0.890 4.852 3.960 0.003 0.000 0.291 427 G HA3 0.890 4.852 3.960 0.003 0.000 0.291 427 G C -1.348 173.632 174.900 0.134 0.000 1.403 427 G CA -0.934 44.173 45.100 0.012 0.000 0.864 427 G HN 0.952 nan 8.290 nan 0.000 0.480 428 R N -1.971 118.818 120.500 0.483 0.000 2.690 428 R HA 0.797 5.139 4.340 0.003 0.000 0.269 428 R C -0.820 175.678 176.300 0.330 0.000 1.037 428 R CA -0.619 55.766 56.100 0.476 0.000 0.877 428 R CB 1.182 31.698 30.300 0.362 0.000 1.255 428 R HN 1.612 nan 8.270 nan 0.000 0.467 429 C N 0.740 120.073 119.300 0.054 0.000 3.216 429 C HA 0.748 5.209 4.460 0.003 0.000 0.346 429 C C -1.972 172.776 174.990 -0.404 0.000 1.384 429 C CA -0.895 57.839 59.018 -0.474 0.000 1.208 429 C CB 1.078 28.541 27.740 -0.463 0.000 1.483 429 C HN 1.007 nan 8.230 nan 0.000 0.453 430 L N 2.722 123.648 121.223 -0.495 0.000 2.346 430 L HA 0.757 5.099 4.340 0.003 0.000 0.276 430 L C 0.917 177.727 176.870 -0.101 0.000 1.006 430 L CA 0.610 55.333 54.840 -0.194 0.000 0.817 430 L CB 2.070 43.998 42.059 -0.219 0.000 1.272 430 L HN 1.143 nan 8.230 nan 0.000 0.421 431 T N -0.021 114.538 114.554 0.009 0.000 2.856 431 T HA 0.319 4.670 4.350 0.003 0.000 0.306 431 T C 0.037 174.753 174.700 0.027 0.000 1.062 431 T CA -0.451 61.683 62.100 0.056 0.000 1.083 431 T CB 0.483 69.405 68.868 0.090 0.000 0.984 431 T HN 0.688 nan 8.240 nan 0.000 0.542 432 D N 0.611 121.041 120.400 0.049 0.000 2.478 432 D HA 0.256 4.898 4.640 0.003 0.000 0.274 432 D C 1.448 177.776 176.300 0.046 0.000 1.234 432 D CA -0.781 53.245 54.000 0.044 0.000 1.069 432 D CB -0.082 40.754 40.800 0.061 0.000 1.113 432 D HN 0.376 nan 8.370 nan 0.000 0.571 433 S N -1.187 114.542 115.700 0.049 0.000 2.402 433 S HA -0.162 4.309 4.470 0.003 0.000 0.233 433 S C 1.088 175.711 174.600 0.039 0.000 1.030 433 S CA 1.298 59.523 58.200 0.041 0.000 1.003 433 S CB -0.358 62.869 63.200 0.046 0.000 0.813 433 S HN 0.487 nan 8.310 nan 0.000 0.477 434 D N -0.441 120.001 120.400 0.070 0.000 2.339 434 D HA 0.183 4.824 4.640 0.003 0.000 0.217 434 D C 1.246 177.433 176.300 -0.189 0.000 1.050 434 D CA 0.613 54.635 54.000 0.037 0.000 0.856 434 D CB 0.390 41.361 40.800 0.286 0.000 0.922 434 D HN 0.500 nan 8.370 nan 0.000 0.518 435 G N 1.060 109.792 108.800 -0.114 0.000 2.136 435 G HA2 -0.283 3.679 3.960 0.003 0.000 0.242 435 G HA3 -0.283 3.679 3.960 0.003 0.000 0.242 435 G C -0.160 174.615 174.900 -0.208 0.000 0.989 435 G CA -0.161 44.850 45.100 -0.149 0.000 0.682 435 G HN 0.261 nan 8.290 nan 0.000 0.522 436 Y N -0.023 120.298 120.300 0.035 0.000 2.299 436 Y HA 0.609 5.160 4.550 0.002 0.000 0.326 436 Y C 0.631 176.553 175.900 0.036 0.000 1.164 436 Y CA -0.451 57.646 58.100 -0.005 0.000 1.234 436 Y CB 0.796 39.220 38.460 -0.060 0.000 1.219 436 Y HN 0.448 nan 8.280 nan 0.000 0.497 437 Y N -0.742 119.647 120.300 0.149 0.000 2.609 437 Y HA 0.822 5.373 4.550 0.002 0.000 0.342 437 Y C -0.877 175.019 175.900 -0.007 0.000 1.058 437 Y CA -1.549 56.547 58.100 -0.007 0.000 1.055 437 Y CB 1.948 40.404 38.460 -0.006 0.000 1.292 437 Y HN 0.492 nan 8.280 nan 0.000 0.476 438 S N 1.789 117.469 115.700 -0.033 0.000 2.560 438 S HA 0.720 5.192 4.470 0.003 0.000 0.283 438 S C -2.241 172.277 174.600 -0.136 0.000 1.141 438 S CA -0.663 57.519 58.200 -0.029 0.000 0.902 438 S CB 0.330 63.521 63.200 -0.016 0.000 1.104 438 S HN 0.657 nan 8.310 nan 0.000 0.454 439 F N 1.935 122.084 119.950 0.333 0.000 2.593 439 F HA 0.733 5.261 4.527 0.002 0.000 0.320 439 F C 0.376 176.285 175.800 0.181 0.000 1.060 439 F CA -0.768 57.384 58.000 0.254 0.000 0.940 439 F CB 2.013 41.141 39.000 0.214 0.000 1.268 439 F HN 0.752 nan 8.300 nan 0.000 0.475 440 R N 1.107 121.802 120.500 0.324 0.000 2.513 440 R HA 0.709 5.051 4.340 0.003 0.000 0.301 440 R C -1.153 175.260 176.300 0.187 0.000 0.968 440 R CA -0.008 56.211 56.100 0.198 0.000 0.872 440 R CB 2.029 32.391 30.300 0.103 0.000 1.177 440 R HN 0.903 nan 8.270 nan 0.000 0.444 441 T N 3.053 117.715 114.554 0.180 0.000 2.630 441 T HA 0.496 4.848 4.350 0.003 0.000 0.300 441 T C -1.308 173.459 174.700 0.110 0.000 1.261 441 T CA -0.589 61.627 62.100 0.192 0.000 1.060 441 T CB 0.689 69.675 68.868 0.196 0.000 1.670 441 T HN 0.570 nan 8.240 nan 0.000 0.473 442 I N -0.081 120.508 120.570 0.031 0.000 2.693 442 I HA 0.680 4.851 4.170 0.003 0.000 0.303 442 I C -0.321 175.691 176.117 -0.174 0.000 1.025 442 I CA -1.178 60.047 61.300 -0.126 0.000 1.086 442 I CB 1.674 39.489 38.000 -0.307 0.000 1.268 442 I HN 0.518 nan 8.210 nan 0.000 0.440 443 K N 5.488 125.753 120.400 -0.225 0.000 2.383 443 K HA 0.330 4.652 4.320 0.003 0.000 0.286 443 K C -2.243 174.137 176.600 -0.366 0.000 1.051 443 K CA -1.433 54.616 56.287 -0.396 0.000 0.974 443 K CB 0.493 32.676 32.500 -0.528 0.000 0.968 443 K HN 0.455 nan 8.250 nan 0.000 0.475 444 P HA 0.059 nan 4.420 nan 0.000 0.272 444 P C -0.266 176.904 177.300 -0.216 0.000 1.230 444 P CA -0.331 62.606 63.100 -0.272 0.000 0.788 444 P CB 0.846 32.398 31.700 -0.248 0.000 0.949 445 G N 1.056 109.777 108.800 -0.132 0.000 2.434 445 G HA2 0.555 4.517 3.960 0.003 0.000 0.330 445 G HA3 0.555 4.517 3.960 0.003 0.000 0.330 445 G C -2.754 172.204 174.900 0.097 0.000 1.155 445 G CA -1.670 43.420 45.100 -0.018 0.000 0.917 445 G HN 0.285 nan 8.290 nan 0.000 0.493 446 P HA 0.183 nan 4.420 nan 0.000 0.270 446 P C -1.361 176.193 177.300 0.424 0.000 1.223 446 P CA 0.014 63.298 63.100 0.305 0.000 0.785 446 P CB 0.439 32.303 31.700 0.273 0.000 0.923 447 Y N 2.047 122.511 120.300 0.273 0.000 2.421 447 Y HA 0.461 5.012 4.550 0.002 0.000 0.339 447 Y C -2.761 173.086 175.900 -0.089 0.000 0.996 447 Y CA -2.719 55.406 58.100 0.041 0.000 1.046 447 Y CB 1.935 40.478 38.460 0.139 0.000 1.226 447 Y HN 0.266 nan 8.280 nan 0.000 0.445 448 P HA 0.199 nan 4.420 nan 0.000 0.284 448 P C -1.261 175.589 177.300 -0.749 0.000 1.253 448 P CA 0.140 62.423 63.100 -1.362 0.000 0.800 448 P CB 0.817 31.394 31.700 -1.872 0.000 0.961 449 W N 2.184 123.109 121.300 -0.625 0.000 3.083 449 W HA 0.433 5.094 4.660 0.002 0.000 0.333 449 W C -0.926 175.469 176.519 -0.206 0.000 1.217 449 W CA -1.258 55.914 57.345 -0.288 0.000 1.170 449 W CB 0.627 30.092 29.460 0.008 0.000 1.437 449 W HN 0.199 nan 8.180 nan 0.000 0.557 450 R N 2.860 123.275 120.500 -0.142 0.000 3.268 450 R HA 0.058 4.400 4.340 0.003 0.000 0.217 450 R C -0.053 176.016 176.300 -0.385 0.000 1.568 450 R CA 0.168 56.120 56.100 -0.247 0.000 1.322 450 R CB -0.217 30.021 30.300 -0.102 0.000 1.280 450 R HN 0.490 nan 8.270 nan 0.000 0.667 451 N N 0.503 118.771 118.700 -0.721 0.000 2.528 451 N HA 0.141 4.883 4.740 0.003 0.000 0.208 451 N C 0.684 175.951 175.510 -0.405 0.000 1.218 451 N CA 0.285 52.910 53.050 -0.707 0.000 1.112 451 N CB 0.139 37.817 38.487 -1.349 0.000 1.423 451 N HN 0.314 nan 8.380 nan 0.000 0.497 452 G N -0.485 108.079 108.800 -0.392 0.000 2.588 452 G HA2 0.283 4.245 3.960 0.003 0.000 0.281 452 G HA3 0.283 4.245 3.960 0.003 0.000 0.281 452 G C -1.804 172.960 174.900 -0.227 0.000 1.236 452 G CA -0.687 44.280 45.100 -0.222 0.000 0.969 452 G HN 0.359 nan 8.290 nan 0.000 0.504 453 P HA -0.006 nan 4.420 nan 0.000 0.226 453 P C 0.485 177.718 177.300 -0.112 0.000 1.153 453 P CA 1.034 64.063 63.100 -0.119 0.000 0.777 453 P CB 0.353 32.013 31.700 -0.067 0.000 0.794 454 N N -0.374 118.270 118.700 -0.093 0.000 2.646 454 N HA 0.068 4.809 4.740 0.003 0.000 0.296 454 N C -1.381 174.162 175.510 0.055 0.000 1.886 454 N CA -0.196 52.860 53.050 0.011 0.000 0.855 454 N CB -0.192 38.367 38.487 0.120 0.000 1.336 454 N HN -0.283 nan 8.380 nan 0.000 0.496 455 D N 0.337 120.614 120.400 -0.204 0.000 2.210 455 D HA 0.317 4.959 4.640 0.003 0.000 0.249 455 D C -0.626 175.598 176.300 -0.126 0.000 1.078 455 D CA 0.337 54.235 54.000 -0.170 0.000 0.875 455 D CB 0.628 41.091 40.800 -0.562 0.000 1.175 455 D HN 0.234 nan 8.370 nan 0.000 0.440 456 W N 1.897 123.316 121.300 0.199 0.000 2.781 456 W HA 0.311 4.972 4.660 0.003 0.000 0.333 456 W C 0.179 176.883 176.519 0.310 0.000 1.047 456 W CA -0.909 56.593 57.345 0.262 0.000 1.236 456 W CB 1.103 30.622 29.460 0.098 0.000 1.394 456 W HN -0.114 nan 8.180 nan 0.000 0.466 457 R N 3.342 124.113 120.500 0.451 0.000 2.438 457 R HA 0.292 4.633 4.340 0.003 0.000 0.287 457 R C -2.169 174.289 176.300 0.265 0.000 1.077 457 R CA -2.236 53.964 56.100 0.166 0.000 1.034 457 R CB -0.177 30.092 30.300 -0.052 0.000 0.993 457 R HN 0.126 nan 8.270 nan 0.000 0.459 458 P HA 0.025 nan 4.420 nan 0.000 0.270 458 P C -0.629 176.887 177.300 0.360 0.000 1.223 458 P CA -0.329 62.887 63.100 0.193 0.000 0.785 458 P CB 0.412 32.154 31.700 0.070 0.000 0.923 459 A N 2.550 125.543 122.820 0.289 0.000 2.546 459 A HA 0.309 4.631 4.320 0.003 0.000 0.243 459 A C 0.534 178.381 177.584 0.437 0.000 1.063 459 A CA 0.485 52.678 52.037 0.259 0.000 0.757 459 A CB -0.800 18.238 19.000 0.065 0.000 0.991 459 A HN 0.802 nan 8.150 nan 0.000 0.503 460 H N -0.178 118.961 119.070 0.114 0.000 2.990 460 H HA 0.705 5.262 4.556 0.003 0.000 0.343 460 H C -1.788 173.408 175.328 -0.219 0.000 1.270 460 H CA -1.356 54.609 56.048 -0.138 0.000 1.118 460 H CB 1.061 30.594 29.762 -0.382 0.000 1.861 460 H HN 0.444 nan 8.280 nan 0.000 0.544 461 I N 2.111 122.421 120.570 -0.435 0.000 2.466 461 I HA 0.172 4.344 4.170 0.003 0.000 0.289 461 I C -0.184 175.644 176.117 -0.481 0.000 1.026 461 I CA -0.662 60.392 61.300 -0.410 0.000 1.078 461 I CB 1.813 39.675 38.000 -0.231 0.000 1.249 461 I HN 0.431 nan 8.210 nan 0.000 0.429 462 H N 5.926 124.606 119.070 -0.651 0.000 2.722 462 H HA 0.333 4.891 4.556 0.003 0.000 0.328 462 H C -1.156 173.642 175.328 -0.883 0.000 1.067 462 H CA 0.427 55.891 56.048 -0.973 0.000 1.447 462 H CB 1.082 29.708 29.762 -1.894 0.000 1.469 462 H HN 0.289 nan 8.280 nan 0.000 0.544 463 F N 0.155 119.773 119.950 -0.552 0.000 2.551 463 F HA 0.435 4.964 4.527 0.003 0.000 0.316 463 F C 0.545 176.324 175.800 -0.035 0.000 1.089 463 F CA -0.664 57.183 58.000 -0.255 0.000 0.915 463 F CB 2.424 41.350 39.000 -0.123 0.000 1.186 463 F HN 0.543 nan 8.300 nan 0.000 0.456 464 G N 3.074 112.054 108.800 0.301 0.000 2.609 464 G HA2 0.699 4.661 3.960 0.003 0.000 0.308 464 G HA3 0.699 4.661 3.960 0.003 0.000 0.308 464 G C -1.821 173.215 174.900 0.226 0.000 1.369 464 G CA -0.515 44.759 45.100 0.290 0.000 0.958 464 G HN 0.381 nan 8.290 nan 0.000 0.499 465 I N 1.501 122.181 120.570 0.183 0.000 2.533 465 I HA 0.281 4.453 4.170 0.003 0.000 0.290 465 I C 1.197 177.390 176.117 0.127 0.000 1.056 465 I CA -0.665 60.725 61.300 0.150 0.000 1.057 465 I CB 2.177 40.254 38.000 0.128 0.000 1.240 465 I HN 0.542 nan 8.210 nan 0.000 0.423 466 S N 3.691 119.476 115.700 0.142 0.000 2.348 466 S HA 0.386 4.858 4.470 0.003 0.000 0.219 466 S C 1.190 175.850 174.600 0.100 0.000 1.033 466 S CA 0.411 58.708 58.200 0.160 0.000 0.974 466 S CB -0.772 62.609 63.200 0.302 0.000 0.868 466 S HN 1.442 nan 8.310 nan 0.000 0.459 467 G N 2.213 111.073 108.800 0.099 0.000 2.796 467 G HA2 -0.159 3.803 3.960 0.003 0.000 0.226 467 G HA3 -0.159 3.803 3.960 0.003 0.000 0.226 467 G C -1.979 172.948 174.900 0.047 0.000 1.381 467 G CA -0.226 44.912 45.100 0.062 0.000 0.867 467 G HN 0.374 nan 8.290 nan 0.000 0.552 468 P HA 0.119 nan 4.420 nan 0.000 0.230 468 P C 0.768 178.055 177.300 -0.022 0.000 1.158 468 P CA 1.906 65.039 63.100 0.055 0.000 0.769 468 P CB 0.025 31.835 31.700 0.183 0.000 0.807 469 S N -1.396 114.212 115.700 -0.153 0.000 2.636 469 S HA 0.305 4.776 4.470 0.003 0.000 0.268 469 S C 0.906 175.396 174.600 -0.183 0.000 1.159 469 S CA -0.732 57.355 58.200 -0.189 0.000 0.815 469 S CB 0.112 63.132 63.200 -0.301 0.000 1.130 469 S HN -0.022 nan 8.310 nan 0.000 0.471 470 I N -1.029 119.464 120.570 -0.127 0.000 2.614 470 I HA 0.155 4.326 4.170 0.003 0.000 0.258 470 I C 2.084 178.123 176.117 -0.130 0.000 1.189 470 I CA 1.359 62.608 61.300 -0.085 0.000 1.462 470 I CB -0.816 37.159 38.000 -0.041 0.000 1.092 470 I HN 0.674 nan 8.210 nan 0.000 0.442 471 A N 2.036 124.714 122.820 -0.235 0.000 1.969 471 A HA -0.151 4.170 4.320 0.003 0.000 0.218 471 A C 2.413 179.842 177.584 -0.259 0.000 1.169 471 A CA 2.237 54.119 52.037 -0.258 0.000 0.635 471 A CB -1.064 17.706 19.000 -0.384 0.000 0.810 471 A HN 0.663 nan 8.150 nan 0.000 0.445 472 T N -2.741 111.615 114.554 -0.330 0.000 3.037 472 T HA 0.150 4.501 4.350 0.003 0.000 0.251 472 T C 0.830 175.491 174.700 -0.066 0.000 1.079 472 T CA 0.452 62.440 62.100 -0.187 0.000 1.067 472 T CB -0.322 68.424 68.868 -0.204 0.000 0.948 472 T HN 0.311 nan 8.240 nan 0.000 0.496 473 K N 1.759 122.125 120.400 -0.056 0.000 2.511 473 K HA 0.312 4.634 4.320 0.003 0.000 0.280 473 K C -0.768 175.847 176.600 0.026 0.000 1.008 473 K CA -0.284 56.010 56.287 0.011 0.000 1.050 473 K CB -0.031 32.481 32.500 0.021 0.000 0.889 473 K HN 0.375 nan 8.250 nan 0.000 0.484 474 L N 4.964 126.225 121.223 0.064 0.000 2.466 474 L HA 0.592 4.934 4.340 0.003 0.000 0.258 474 L C -1.637 175.305 176.870 0.120 0.000 0.973 474 L CA -0.564 54.323 54.840 0.079 0.000 0.826 474 L CB 1.722 43.834 42.059 0.088 0.000 1.372 474 L HN 0.787 nan 8.230 nan 0.000 0.409 475 I N 3.191 123.837 120.570 0.126 0.000 2.465 475 I HA 0.651 4.822 4.170 0.003 0.000 0.291 475 I C -0.245 175.949 176.117 0.128 0.000 1.014 475 I CA -0.163 61.235 61.300 0.164 0.000 1.093 475 I CB 2.129 40.257 38.000 0.213 0.000 1.267 475 I HN 0.704 nan 8.210 nan 0.000 0.431 476 T N 4.356 118.974 114.554 0.107 0.000 2.645 476 T HA 0.490 4.842 4.350 0.003 0.000 0.300 476 T C -1.758 172.883 174.700 -0.097 0.000 1.210 476 T CA -0.468 61.654 62.100 0.038 0.000 1.034 476 T CB 1.851 70.763 68.868 0.073 0.000 1.537 476 T HN 0.590 nan 8.240 nan 0.000 0.492 477 Q N 0.910 120.563 119.800 -0.245 0.000 2.372 477 Q HA 0.605 4.947 4.340 0.003 0.000 0.273 477 Q C -1.368 174.125 176.000 -0.846 0.000 1.078 477 Q CA -0.739 54.705 55.803 -0.599 0.000 0.806 477 Q CB 3.044 31.306 28.738 -0.794 0.000 1.332 477 Q HN 0.619 nan 8.270 nan 0.000 0.435 478 L N 2.055 122.667 121.223 -1.018 0.000 2.309 478 L HA 0.558 4.900 4.340 0.003 0.000 0.282 478 L C -1.647 174.519 176.870 -1.174 0.000 1.036 478 L CA -0.453 53.602 54.840 -1.309 0.000 0.806 478 L CB 0.610 41.812 42.059 -1.429 0.000 1.220 478 L HN 0.609 nan 8.230 nan 0.000 0.429 479 Y N 2.848 122.796 120.300 -0.587 0.000 2.562 479 Y HA 0.518 5.070 4.550 0.003 0.000 0.343 479 Y C -0.712 174.851 175.900 -0.562 0.000 1.025 479 Y CA -0.735 57.120 58.100 -0.408 0.000 1.082 479 Y CB 1.313 39.672 38.460 -0.170 0.000 1.264 479 Y HN 0.337 nan 8.280 nan 0.000 0.478 480 F N 0.539 120.482 119.950 -0.012 0.000 2.404 480 F HA 0.256 4.784 4.527 0.002 0.000 0.339 480 F C 0.573 176.385 175.800 0.019 0.000 1.105 480 F CA -1.002 56.922 58.000 -0.126 0.000 1.087 480 F CB 1.021 39.854 39.000 -0.280 0.000 1.143 480 F HN 0.484 nan 8.300 nan 0.000 0.491 481 E N 1.691 122.047 120.200 0.260 0.000 2.502 481 E HA 0.212 4.563 4.350 0.003 0.000 0.261 481 E C 1.239 177.950 176.600 0.185 0.000 0.974 481 E CA 0.965 57.498 56.400 0.223 0.000 0.936 481 E CB 0.295 30.162 29.700 0.278 0.000 0.926 481 E HN 0.913 nan 8.360 nan 0.000 0.459 482 G N 3.904 112.775 108.800 0.118 0.000 2.189 482 G HA2 -0.319 3.642 3.960 0.003 0.000 0.267 482 G HA3 -0.319 3.642 3.960 0.003 0.000 0.267 482 G C 0.085 175.025 174.900 0.066 0.000 0.975 482 G CA 0.378 45.528 45.100 0.083 0.000 0.644 482 G HN 0.765 nan 8.290 nan 0.000 0.537 483 D N 1.083 121.531 120.400 0.081 0.000 2.401 483 D HA 0.255 4.896 4.640 0.003 0.000 0.254 483 D C 0.044 176.355 176.300 0.019 0.000 1.192 483 D CA -1.289 52.744 54.000 0.056 0.000 0.885 483 D CB 1.269 42.127 40.800 0.096 0.000 1.147 483 D HN 0.225 nan 8.370 nan 0.000 0.478 484 P HA -0.069 nan 4.420 nan 0.000 0.226 484 P C 1.628 178.916 177.300 -0.020 0.000 1.153 484 P CA 0.470 63.562 63.100 -0.013 0.000 0.777 484 P CB 0.372 32.059 31.700 -0.020 0.000 0.794 485 L N -0.927 120.288 121.223 -0.012 0.000 2.291 485 L HA -0.070 4.271 4.340 0.003 0.000 0.214 485 L C 2.658 179.503 176.870 -0.041 0.000 1.120 485 L CA 0.635 55.474 54.840 -0.002 0.000 0.799 485 L CB -0.755 41.330 42.059 0.044 0.000 0.925 485 L HN -0.145 nan 8.230 nan 0.000 0.446 486 I N 0.843 121.364 120.570 -0.081 0.000 2.087 486 I HA -0.266 3.905 4.170 0.003 0.000 0.240 486 I C -0.255 175.765 176.117 -0.162 0.000 1.054 486 I CA 1.720 62.911 61.300 -0.181 0.000 1.311 486 I CB -1.726 36.160 38.000 -0.190 0.000 1.024 486 I HN 0.271 nan 8.210 nan 0.000 0.402 487 P HA -0.100 nan 4.420 nan 0.000 0.234 487 P C 1.463 178.731 177.300 -0.052 0.000 1.167 487 P CA 1.442 64.497 63.100 -0.075 0.000 0.763 487 P CB -0.012 31.658 31.700 -0.050 0.000 0.835 488 M N -1.642 117.936 119.600 -0.038 0.000 2.492 488 M HA 0.063 4.545 4.480 0.003 0.000 0.255 488 M C 0.943 177.254 176.300 0.020 0.000 1.139 488 M CA 0.066 55.366 55.300 -0.001 0.000 1.096 488 M CB -0.002 32.611 32.600 0.022 0.000 1.360 488 M HN -0.083 nan 8.290 nan 0.000 0.480 489 C N 2.938 122.230 119.300 -0.012 0.000 2.499 489 C HA 0.206 4.667 4.460 0.003 0.000 0.386 489 C C -1.176 173.816 174.990 0.003 0.000 1.293 489 C CA -1.486 57.542 59.018 0.017 0.000 1.884 489 C CB 0.406 28.098 27.740 -0.079 0.000 2.509 489 C HN 0.235 nan 8.230 nan 0.000 0.566 490 P HA -0.048 nan 4.420 nan 0.000 0.219 490 P C 1.426 178.727 177.300 0.002 0.000 1.150 490 P CA 1.379 64.530 63.100 0.085 0.000 0.814 490 P CB 0.050 31.849 31.700 0.164 0.000 0.787 491 I N -1.249 119.251 120.570 -0.118 0.000 2.252 491 I HA -0.186 3.985 4.170 0.003 0.000 0.245 491 I C 2.132 178.135 176.117 -0.191 0.000 1.102 491 I CA 1.294 62.390 61.300 -0.339 0.000 1.385 491 I CB -0.705 36.954 38.000 -0.568 0.000 1.064 491 I HN -0.166 nan 8.210 nan 0.000 0.414 492 V N 0.877 120.672 119.914 -0.197 0.000 2.307 492 V HA -0.257 3.865 4.120 0.003 0.000 0.245 492 V C 2.182 178.195 176.094 -0.134 0.000 1.045 492 V CA 1.752 63.922 62.300 -0.217 0.000 1.024 492 V CB -0.640 30.959 31.823 -0.375 0.000 0.651 492 V HN 0.362 nan 8.190 nan 0.000 0.449 493 K N 0.894 121.235 120.400 -0.098 0.000 2.574 493 K HA -0.092 4.229 4.320 0.003 0.000 0.193 493 K C 2.156 178.739 176.600 -0.030 0.000 1.035 493 K CA 1.142 57.394 56.287 -0.059 0.000 0.982 493 K CB -0.230 32.252 32.500 -0.029 0.000 0.795 493 K HN 0.658 nan 8.250 nan 0.000 0.491 494 S N 0.528 116.214 115.700 -0.023 0.000 2.447 494 S HA -0.056 4.415 4.470 0.003 0.000 0.233 494 S C 0.858 175.453 174.600 -0.008 0.000 1.006 494 S CA 0.358 58.573 58.200 0.024 0.000 0.957 494 S CB -0.260 62.976 63.200 0.060 0.000 0.773 494 S HN 0.153 nan 8.310 nan 0.000 0.507 495 I N 2.110 122.646 120.570 -0.057 0.000 2.301 495 I HA 0.296 4.468 4.170 0.003 0.000 0.292 495 I C 1.464 177.509 176.117 -0.121 0.000 1.046 495 I CA -0.304 60.928 61.300 -0.114 0.000 1.282 495 I CB 1.114 39.007 38.000 -0.178 0.000 1.409 495 I HN 0.245 nan 8.210 nan 0.000 0.484 496 A N 5.423 128.182 122.820 -0.102 0.000 1.972 496 A HA -0.177 4.144 4.320 0.003 0.000 0.219 496 A C 1.142 178.664 177.584 -0.102 0.000 1.169 496 A CA 1.077 53.068 52.037 -0.077 0.000 0.635 496 A CB -0.431 18.548 19.000 -0.035 0.000 0.810 496 A HN 0.812 nan 8.150 nan 0.000 0.446 497 N N 0.250 118.843 118.700 -0.177 0.000 2.420 497 N HA 0.227 4.969 4.740 0.003 0.000 0.249 497 N C -1.777 173.593 175.510 -0.232 0.000 1.033 497 N CA -1.841 51.093 53.050 -0.194 0.000 0.944 497 N CB 1.457 39.797 38.487 -0.246 0.000 1.113 497 N HN 0.011 nan 8.380 nan 0.000 0.502 498 P HA -0.172 nan 4.420 nan 0.000 0.219 498 P C 0.233 177.475 177.300 -0.097 0.000 1.146 498 P CA 1.339 64.379 63.100 -0.099 0.000 0.808 498 P CB 0.358 32.029 31.700 -0.048 0.000 0.779 499 E N 0.169 120.317 120.200 -0.087 0.000 2.106 499 E HA -0.070 4.282 4.350 0.003 0.000 0.192 499 E C 2.315 178.861 176.600 -0.091 0.000 0.984 499 E CA 1.208 57.611 56.400 0.004 0.000 0.806 499 E CB -0.572 29.231 29.700 0.173 0.000 0.750 499 E HN 0.200 nan 8.360 nan 0.000 0.458 500 A N 0.715 123.219 122.820 -0.527 0.000 1.898 500 A HA -0.119 4.202 4.320 0.003 0.000 0.216 500 A C 2.462 179.861 177.584 -0.309 0.000 1.181 500 A CA 0.981 52.540 52.037 -0.796 0.000 0.620 500 A CB -0.647 17.454 19.000 -1.499 0.000 0.819 500 A HN 0.119 nan 8.150 nan 0.000 0.442 501 V N 0.272 120.039 119.914 -0.245 0.000 2.282 501 V HA -0.336 3.786 4.120 0.003 0.000 0.249 501 V C 2.717 178.790 176.094 -0.035 0.000 1.057 501 V CA 2.193 64.417 62.300 -0.126 0.000 1.032 501 V CB -0.876 30.871 31.823 -0.127 0.000 0.645 501 V HN 0.543 nan 8.190 nan 0.000 0.447 502 Q N -0.251 119.537 119.800 -0.021 0.000 2.152 502 Q HA -0.261 4.080 4.340 0.003 0.000 0.206 502 Q C 2.265 178.309 176.000 0.073 0.000 0.985 502 Q CA 1.691 57.513 55.803 0.032 0.000 0.863 502 Q CB -0.429 28.334 28.738 0.042 0.000 0.904 502 Q HN 0.713 nan 8.270 nan 0.000 0.422 503 Q N -0.244 119.601 119.800 0.075 0.000 2.364 503 Q HA -0.031 4.311 4.340 0.003 0.000 0.207 503 Q C 1.759 177.853 176.000 0.157 0.000 0.970 503 Q CA 0.480 56.340 55.803 0.095 0.000 0.888 503 Q CB 0.115 28.922 28.738 0.114 0.000 0.951 503 Q HN 0.379 nan 8.270 nan 0.000 0.469 504 L N 0.048 121.375 121.223 0.174 0.000 2.558 504 L HA 0.150 4.492 4.340 0.003 0.000 0.225 504 L C 0.497 177.499 176.870 0.219 0.000 1.128 504 L CA -0.078 54.920 54.840 0.264 0.000 0.868 504 L CB 0.221 42.414 42.059 0.224 0.000 1.006 504 L HN 0.091 nan 8.230 nan 0.000 0.454 505 I N 1.044 121.724 120.570 0.183 0.000 2.312 505 I HA 0.228 4.399 4.170 0.003 0.000 0.291 505 I C 0.683 176.888 176.117 0.147 0.000 1.031 505 I CA -0.278 61.089 61.300 0.112 0.000 1.293 505 I CB 1.219 39.280 38.000 0.102 0.000 1.403 505 I HN -0.044 nan 8.210 nan 0.000 0.484 506 A N 8.109 130.941 122.820 0.020 0.000 2.409 506 A HA 0.385 4.706 4.320 0.003 0.000 0.262 506 A C -0.028 177.726 177.584 0.283 0.000 1.113 506 A CA -0.518 51.593 52.037 0.125 0.000 0.790 506 A CB 0.167 19.043 19.000 -0.206 0.000 1.046 506 A HN 0.587 nan 8.150 nan 0.000 0.496 507 K N 2.378 122.959 120.400 0.302 0.000 2.130 507 K HA 0.321 4.643 4.320 0.003 0.000 0.268 507 K C -0.501 176.219 176.600 0.199 0.000 0.983 507 K CA -0.918 55.522 56.287 0.255 0.000 0.893 507 K CB 1.596 34.181 32.500 0.141 0.000 1.066 507 K HN 0.553 nan 8.250 nan 0.000 0.450 508 L N 2.355 123.601 121.223 0.038 0.000 2.559 508 L HA -0.047 4.295 4.340 0.003 0.000 0.274 508 L C -0.227 176.520 176.870 -0.204 0.000 1.205 508 L CA 0.907 55.527 54.840 -0.367 0.000 0.907 508 L CB -0.207 41.730 42.059 -0.203 0.000 1.153 508 L HN 0.562 nan 8.230 nan 0.000 0.490 509 D N 5.061 125.305 120.400 -0.260 0.000 2.404 509 D HA 0.166 4.808 4.640 0.003 0.000 0.267 509 D C 0.868 177.106 176.300 -0.104 0.000 1.194 509 D CA -0.377 53.557 54.000 -0.110 0.000 0.910 509 D CB 0.626 41.398 40.800 -0.046 0.000 1.090 509 D HN 0.484 nan 8.370 nan 0.000 0.511 510 M N 1.211 120.757 119.600 -0.089 0.000 2.202 510 M HA -0.119 4.363 4.480 0.003 0.000 0.262 510 M C 1.256 177.529 176.300 -0.045 0.000 1.063 510 M CA 0.923 56.183 55.300 -0.066 0.000 1.097 510 M CB -0.750 31.819 32.600 -0.052 0.000 1.382 510 M HN 0.396 nan 8.290 nan 0.000 0.413 511 N N 0.422 119.098 118.700 -0.039 0.000 2.309 511 N HA -0.144 4.597 4.740 0.003 0.000 0.182 511 N C 1.073 176.563 175.510 -0.033 0.000 1.018 511 N CA 1.011 54.042 53.050 -0.032 0.000 0.876 511 N CB -0.405 38.065 38.487 -0.028 0.000 0.972 511 N HN 0.385 nan 8.380 nan 0.000 0.434 512 N N 0.410 119.090 118.700 -0.034 0.000 2.280 512 N HA 0.156 4.898 4.740 0.003 0.000 0.192 512 N C -0.171 175.329 175.510 -0.016 0.000 1.109 512 N CA -0.171 52.862 53.050 -0.028 0.000 0.855 512 N CB 0.277 38.750 38.487 -0.022 0.000 0.974 512 N HN 0.174 nan 8.380 nan 0.000 0.482 513 A N 0.244 123.050 122.820 -0.025 0.000 2.406 513 A HA 0.298 4.620 4.320 0.003 0.000 0.243 513 A C -0.077 177.503 177.584 -0.007 0.000 1.082 513 A CA -0.098 51.929 52.037 -0.017 0.000 0.786 513 A CB 0.135 19.115 19.000 -0.032 0.000 1.029 513 A HN 0.220 nan 8.150 nan 0.000 0.495 514 N N 1.637 120.338 118.700 0.002 0.000 2.546 514 N HA 0.408 5.149 4.740 0.003 0.000 0.238 514 N C -2.869 172.641 175.510 0.001 0.000 0.984 514 N CA -1.521 51.531 53.050 0.004 0.000 0.935 514 N CB 1.048 39.543 38.487 0.013 0.000 1.122 514 N HN 0.275 nan 8.380 nan 0.000 0.510 515 P HA -0.036 nan 4.420 nan 0.000 0.264 515 P C 0.405 177.705 177.300 -0.001 0.000 1.179 515 P CA 0.185 63.282 63.100 -0.004 0.000 0.763 515 P CB 0.391 32.087 31.700 -0.005 0.000 0.806 516 M N -0.734 118.865 119.600 -0.002 0.000 2.811 516 M HA -0.258 4.224 4.480 0.003 0.000 0.183 516 M C 0.323 176.624 176.300 0.001 0.000 0.618 516 M CA 1.458 56.757 55.300 -0.001 0.000 0.633 516 M CB -2.411 30.189 32.600 -0.001 0.000 2.305 516 M HN 0.506 nan 8.290 nan 0.000 0.472 517 D N -0.499 119.903 120.400 0.003 0.000 3.018 517 D HA 0.250 4.892 4.640 0.003 0.000 0.198 517 D C 0.096 176.403 176.300 0.011 0.000 1.474 517 D CA 1.538 55.543 54.000 0.008 0.000 1.429 517 D CB 0.760 41.566 40.800 0.010 0.000 1.289 517 D HN 0.587 nan 8.370 nan 0.000 0.310 518 C N 0.666 119.975 119.300 0.016 0.000 3.086 518 C HA 0.808 5.269 4.460 0.003 0.000 0.311 518 C C -0.000 175.003 174.990 0.023 0.000 1.260 518 C CA -1.297 57.737 59.018 0.026 0.000 1.426 518 C CB 0.366 28.132 27.740 0.044 0.000 1.826 518 C HN 0.328 nan 8.230 nan 0.000 0.474 519 L N 1.724 122.966 121.223 0.032 0.000 2.488 519 L HA 0.827 5.169 4.340 0.003 0.000 0.249 519 L C 0.666 177.553 176.870 0.029 0.000 1.151 519 L CA -0.106 54.734 54.840 0.001 0.000 0.806 519 L CB 0.965 43.014 42.059 -0.016 0.000 1.261 519 L HN 1.092 nan 8.230 nan 0.000 0.484 520 A N -0.203 122.583 122.820 -0.058 0.000 2.549 520 A HA 0.721 5.043 4.320 0.003 0.000 0.297 520 A C -1.935 175.558 177.584 -0.151 0.000 1.061 520 A CA -0.351 51.697 52.037 0.020 0.000 0.690 520 A CB 1.156 20.168 19.000 0.020 0.000 1.287 520 A HN 0.458 nan 8.150 nan 0.000 0.402 521 Y N 0.020 120.410 120.300 0.150 0.000 2.485 521 Y HA 0.713 5.264 4.550 0.002 0.000 0.345 521 Y C 0.311 176.298 175.900 0.146 0.000 0.998 521 Y CA -0.404 57.794 58.100 0.164 0.000 1.059 521 Y CB 2.234 40.834 38.460 0.234 0.000 1.234 521 Y HN 0.790 nan 8.280 nan 0.000 0.461 522 R N 2.645 123.311 120.500 0.276 0.000 2.387 522 R HA 0.552 4.894 4.340 0.003 0.000 0.314 522 R C -2.278 174.197 176.300 0.292 0.000 0.958 522 R CA -0.445 55.779 56.100 0.206 0.000 0.846 522 R CB 0.486 30.857 30.300 0.118 0.000 1.147 522 R HN 0.546 nan 8.270 nan 0.000 0.447 523 F N 4.490 124.487 119.950 0.078 0.000 2.810 523 F HA 0.395 4.924 4.527 0.002 0.000 0.373 523 F C -1.186 174.664 175.800 0.083 0.000 1.174 523 F CA -1.072 56.953 58.000 0.042 0.000 1.141 523 F CB 0.890 39.881 39.000 -0.015 0.000 1.420 523 F HN 0.578 nan 8.300 nan 0.000 0.518 524 D N 5.239 125.476 120.400 -0.272 0.000 2.313 524 D HA 0.453 5.095 4.640 0.003 0.000 0.247 524 D C -0.127 175.847 176.300 -0.543 0.000 1.094 524 D CA 0.417 54.265 54.000 -0.254 0.000 0.925 524 D CB 1.813 42.529 40.800 -0.141 0.000 1.188 524 D HN 0.392 nan 8.370 nan 0.000 0.430 525 I N 0.754 121.134 120.570 -0.316 0.000 2.545 525 I HA 0.269 4.441 4.170 0.003 0.000 0.292 525 I C -0.701 175.331 176.117 -0.143 0.000 1.040 525 I CA -0.948 60.163 61.300 -0.315 0.000 1.068 525 I CB 2.239 40.096 38.000 -0.239 0.000 1.251 525 I HN -0.091 nan 8.210 nan 0.000 0.424 526 V N 6.720 126.568 119.914 -0.110 0.000 2.378 526 V HA 0.467 4.588 4.120 0.003 0.000 0.288 526 V C 0.027 176.119 176.094 -0.004 0.000 1.016 526 V CA -0.513 61.756 62.300 -0.052 0.000 0.840 526 V CB 1.484 33.270 31.823 -0.061 0.000 0.994 526 V HN 0.477 nan 8.190 nan 0.000 0.431 527 L N 3.735 124.968 121.223 0.016 0.000 2.358 527 L HA 0.619 4.961 4.340 0.003 0.000 0.268 527 L C 0.729 177.637 176.870 0.064 0.000 1.032 527 L CA -1.004 53.867 54.840 0.051 0.000 0.805 527 L CB 0.944 43.040 42.059 0.061 0.000 1.253 527 L HN 0.506 nan 8.230 nan 0.000 0.452 528 R N 0.427 120.985 120.500 0.096 0.000 2.583 528 R HA 0.069 4.411 4.340 0.003 0.000 0.274 528 R C 0.301 176.720 176.300 0.199 0.000 0.998 528 R CA 0.082 56.261 56.100 0.132 0.000 1.081 528 R CB 0.051 30.458 30.300 0.178 0.000 0.940 528 R HN 0.829 nan 8.270 nan 0.000 0.413 529 G N 1.682 110.527 108.800 0.075 0.000 2.441 529 G HA2 0.002 3.963 3.960 0.003 0.000 0.243 529 G HA3 0.002 3.963 3.960 0.003 0.000 0.243 529 G C -0.626 174.438 174.900 0.274 0.000 1.281 529 G CA -0.317 44.814 45.100 0.053 0.000 0.854 529 G HN 0.565 nan 8.290 nan 0.000 0.560 530 Q N 0.837 120.822 119.800 0.310 0.000 2.333 530 Q HA 0.583 4.924 4.340 0.003 0.000 0.267 530 Q C -0.032 175.882 176.000 -0.143 0.000 1.012 530 Q CA -0.952 54.767 55.803 -0.139 0.000 0.824 530 Q CB 1.311 29.931 28.738 -0.196 0.000 1.290 530 Q HN 0.787 nan 8.270 nan 0.000 0.449 531 R N 0.018 120.342 120.500 -0.294 0.000 2.799 531 R HA 0.746 5.088 4.340 0.003 0.000 0.270 531 R C -1.218 174.898 176.300 -0.308 0.000 1.010 531 R CA -0.812 55.095 56.100 -0.321 0.000 0.916 531 R CB 0.769 30.908 30.300 -0.269 0.000 1.228 531 R HN 0.430 nan 8.270 nan 0.000 0.469 532 K N 0.482 120.720 120.400 -0.270 0.000 2.168 532 K HA 0.289 4.610 4.320 0.003 0.000 0.258 532 K C 0.259 176.688 176.600 -0.286 0.000 1.010 532 K CA 0.030 56.179 56.287 -0.230 0.000 0.929 532 K CB 0.144 32.541 32.500 -0.171 0.000 0.998 532 K HN 0.763 nan 8.250 nan 0.000 0.479 533 T N -0.211 114.207 114.554 -0.227 0.000 2.898 533 T HA 0.479 4.831 4.350 0.003 0.000 0.301 533 T C 0.029 174.620 174.700 -0.182 0.000 1.049 533 T CA 0.107 62.075 62.100 -0.221 0.000 1.095 533 T CB 0.100 68.903 68.868 -0.109 0.000 0.976 533 T HN 1.060 nan 8.240 nan 0.000 0.539 534 H N -1.292 117.756 119.070 -0.037 0.000 2.974 534 H HA 0.441 4.998 4.556 0.002 0.000 0.366 534 H C -0.394 174.969 175.328 0.059 0.000 1.155 534 H CA -2.666 53.328 56.048 -0.090 0.000 1.186 534 H CB -0.269 29.483 29.762 -0.017 0.000 1.799 534 H HN 0.562 nan 8.280 nan 0.000 0.541 535 F N -0.612 119.428 119.950 0.151 0.000 3.082 535 F HA -0.276 4.253 4.527 0.002 0.000 0.272 535 F C 0.597 176.440 175.800 0.070 0.000 0.936 535 F CA 1.318 59.359 58.000 0.068 0.000 0.920 535 F CB -1.517 37.488 39.000 0.008 0.000 0.901 535 F HN 0.672 nan 8.300 nan 0.000 0.695 536 E N 0.000 120.296 120.200 0.161 0.000 2.725 536 E HA 0.000 4.352 4.350 0.003 0.000 0.291 536 E CA 0.000 56.468 56.400 0.113 0.000 0.976 536 E CB 0.000 29.740 29.700 0.067 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440