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 3pcm_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 0.000 177.300 177.300 -0.001 0.000 1.155 301 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 302 A N -0.509 122.309 122.820 -0.002 0.000 2.448 302 A HA 0.558 4.880 4.320 0.002 0.000 0.239 302 A C 0.204 177.792 177.584 0.008 0.000 1.080 302 A CA 1.014 53.053 52.037 0.003 0.000 0.779 302 A CB -0.542 18.459 19.000 0.001 0.000 1.026 302 A HN 0.851 nan 8.150 nan 0.000 0.499 303 Q N 0.234 120.042 119.800 0.013 0.000 2.372 303 Q HA 0.507 4.849 4.340 0.002 0.000 0.273 303 Q C -0.861 175.151 176.000 0.020 0.000 1.078 303 Q CA -0.243 55.567 55.803 0.012 0.000 0.806 303 Q CB 1.303 30.044 28.738 0.004 0.000 1.332 303 Q HN 0.867 nan 8.270 nan 0.000 0.435 304 D N 0.792 121.201 120.400 0.017 0.000 2.551 304 D HA 0.109 4.751 4.640 0.002 0.000 0.223 304 D C 0.435 176.734 176.300 -0.001 0.000 1.144 304 D CA 0.287 54.300 54.000 0.021 0.000 1.025 304 D CB 0.028 40.841 40.800 0.021 0.000 1.085 304 D HN 0.643 nan 8.370 nan 0.000 0.506 305 N N -0.034 118.661 118.700 -0.008 0.000 2.273 305 N HA 0.064 4.806 4.740 0.002 0.000 0.192 305 N C -0.168 175.292 175.510 -0.083 0.000 1.132 305 N CA -0.330 52.695 53.050 -0.041 0.000 0.887 305 N CB 0.589 39.054 38.487 -0.037 0.000 1.048 305 N HN -0.029 nan 8.380 nan 0.000 0.490 306 S N -0.130 115.521 115.700 -0.082 0.000 2.664 306 S HA 0.609 5.081 4.470 0.002 0.000 0.304 306 S C -0.633 173.845 174.600 -0.204 0.000 1.099 306 S CA -0.829 57.241 58.200 -0.217 0.000 1.003 306 S CB 1.650 64.654 63.200 -0.326 0.000 1.092 306 S HN 0.076 nan 8.310 nan 0.000 0.525 307 R N 0.554 120.832 120.500 -0.369 0.000 2.744 307 R HA 0.548 4.889 4.340 0.002 0.000 0.279 307 R C -1.781 174.245 176.300 -0.456 0.000 0.977 307 R CA -0.481 55.492 56.100 -0.211 0.000 0.906 307 R CB 1.157 31.373 30.300 -0.139 0.000 1.197 307 R HN 0.531 nan 8.270 nan 0.000 0.463 308 F N 0.323 120.292 119.950 0.031 0.000 2.495 308 F HA 0.355 4.883 4.527 0.002 0.000 0.327 308 F C 0.646 176.472 175.800 0.044 0.000 1.103 308 F CA -1.023 57.007 58.000 0.049 0.000 0.949 308 F CB 1.526 40.551 39.000 0.041 0.000 1.142 308 F HN 0.021 nan 8.300 nan 0.000 0.457 309 V N 4.557 124.578 119.914 0.178 0.000 2.814 309 V HA -0.098 4.024 4.120 0.002 0.000 0.307 309 V C 0.677 176.837 176.094 0.109 0.000 1.089 309 V CA -0.197 62.159 62.300 0.092 0.000 1.212 309 V CB -0.139 31.682 31.823 -0.003 0.000 0.912 309 V HN 0.361 nan 8.190 nan 0.000 0.497 310 I N 4.620 125.237 120.570 0.078 0.000 2.752 310 I HA 0.114 4.285 4.170 0.002 0.000 0.287 310 I C 1.042 177.205 176.117 0.078 0.000 1.188 310 I CA 0.384 61.731 61.300 0.078 0.000 1.427 310 I CB -0.102 37.935 38.000 0.062 0.000 1.365 310 I HN 0.657 nan 8.210 nan 0.000 0.585 311 R N 3.101 123.661 120.500 0.101 0.000 2.594 311 R HA 0.055 4.396 4.340 0.002 0.000 0.272 311 R C -0.219 176.174 176.300 0.155 0.000 1.074 311 R CA -0.392 55.799 56.100 0.151 0.000 1.105 311 R CB 0.425 30.828 30.300 0.172 0.000 1.008 311 R HN 0.467 nan 8.270 nan 0.000 0.472 312 D N 1.829 122.343 120.400 0.190 0.000 2.443 312 D HA 0.087 4.728 4.640 0.002 0.000 0.221 312 D C 0.344 176.817 176.300 0.287 0.000 1.097 312 D CA -0.220 53.878 54.000 0.163 0.000 0.865 312 D CB 0.642 41.480 40.800 0.062 0.000 1.034 312 D HN 0.334 nan 8.370 nan 0.000 0.511 313 R N 2.393 123.032 120.500 0.232 0.000 2.339 313 R HA 0.090 4.432 4.340 0.002 0.000 0.199 313 R C 0.852 177.262 176.300 0.183 0.000 1.018 313 R CA 0.248 56.483 56.100 0.225 0.000 1.036 313 R CB 0.262 30.651 30.300 0.149 0.000 0.899 313 R HN 0.332 nan 8.270 nan 0.000 0.473 314 N N -0.698 118.109 118.700 0.178 0.000 2.282 314 N HA -0.071 4.670 4.740 0.002 0.000 0.185 314 N C 0.762 176.383 175.510 0.184 0.000 1.099 314 N CA 0.295 53.433 53.050 0.147 0.000 0.878 314 N CB 0.284 38.842 38.487 0.117 0.000 0.993 314 N HN 0.385 nan 8.380 nan 0.000 0.481 315 W N 1.754 123.037 121.300 -0.028 0.000 2.526 315 W HA 0.018 4.678 4.660 0.000 0.000 0.294 315 W C 0.421 176.861 176.519 -0.132 0.000 1.181 315 W CA 0.668 57.945 57.345 -0.113 0.000 1.373 315 W CB -0.085 29.253 29.460 -0.204 0.000 1.112 315 W HN -0.012 nan 8.180 nan 0.000 0.545 316 H N 1.379 120.522 119.070 0.122 0.000 2.671 316 H HA 0.097 4.655 4.556 0.003 0.000 0.372 316 H C -1.766 173.557 175.328 -0.008 0.000 1.227 316 H CA -0.921 55.143 56.048 0.026 0.000 1.426 316 H CB -0.189 29.627 29.762 0.090 0.000 1.480 316 H HN -0.112 nan 8.280 nan 0.000 0.611 317 P HA 0.017 nan 4.420 nan 0.000 0.271 317 P C 0.146 177.504 177.300 0.098 0.000 1.218 317 P CA -0.283 62.861 63.100 0.073 0.000 0.780 317 P CB 1.089 32.832 31.700 0.072 0.000 0.901 318 K N 1.243 121.688 120.400 0.075 0.000 2.102 318 K HA 0.321 4.643 4.320 0.002 0.000 0.244 318 K C 1.512 178.156 176.600 0.073 0.000 1.021 318 K CA -0.364 55.967 56.287 0.072 0.000 0.913 318 K CB 0.441 32.976 32.500 0.058 0.000 1.062 318 K HN 0.431 nan 8.250 nan 0.000 0.485 319 A N 1.260 124.116 122.820 0.060 0.000 1.855 319 A HA -0.104 4.218 4.320 0.002 0.000 0.215 319 A C 0.815 178.427 177.584 0.047 0.000 1.191 319 A CA 1.073 53.141 52.037 0.051 0.000 0.613 319 A CB -0.222 18.799 19.000 0.034 0.000 0.829 319 A HN 0.429 nan 8.150 nan 0.000 0.442 320 L N 1.896 123.142 121.223 0.039 0.000 2.270 320 L HA 0.446 4.788 4.340 0.002 0.000 0.286 320 L C -0.102 176.796 176.870 0.047 0.000 1.059 320 L CA 0.609 55.467 54.840 0.030 0.000 0.839 320 L CB 0.768 42.838 42.059 0.018 0.000 1.221 320 L HN 0.233 nan 8.230 nan 0.000 0.431 321 T N 2.942 117.536 114.554 0.067 0.000 3.226 321 T HA 0.387 4.739 4.350 0.002 0.000 0.378 321 T C -1.793 172.966 174.700 0.098 0.000 1.380 321 T CA -1.496 60.659 62.100 0.092 0.000 1.396 321 T CB 0.760 69.708 68.868 0.134 0.000 1.044 321 T HN 0.430 nan 8.240 nan 0.000 0.586 322 P HA -0.184 nan 4.420 nan 0.000 0.218 322 P C 0.856 178.193 177.300 0.061 0.000 1.150 322 P CA 1.259 64.383 63.100 0.040 0.000 0.841 322 P CB 0.211 31.923 31.700 0.020 0.000 0.784 323 D N -2.050 118.402 120.400 0.087 0.000 2.218 323 D HA -0.143 4.498 4.640 0.002 0.000 0.204 323 D C 0.665 177.072 176.300 0.178 0.000 0.976 323 D CA 0.859 54.914 54.000 0.092 0.000 0.853 323 D CB -0.653 40.190 40.800 0.072 0.000 0.939 323 D HN 0.250 nan 8.370 nan 0.000 0.481 324 Y N 2.444 122.784 120.300 0.068 0.000 2.751 324 Y HA 0.174 4.725 4.550 0.003 0.000 0.333 324 Y C 1.085 177.038 175.900 0.088 0.000 1.122 324 Y CA -1.112 57.069 58.100 0.135 0.000 1.367 324 Y CB -0.384 38.167 38.460 0.151 0.000 1.242 324 Y HN -0.247 nan 8.280 nan 0.000 0.505 325 K N 1.307 121.760 120.400 0.089 0.000 2.077 325 K HA -0.227 4.095 4.320 0.002 0.000 0.213 325 K C 1.574 178.089 176.600 -0.142 0.000 1.051 325 K CA 2.438 58.703 56.287 -0.037 0.000 0.929 325 K CB -0.123 32.356 32.500 -0.034 0.000 0.715 325 K HN 0.529 nan 8.250 nan 0.000 0.451 326 T N 0.709 115.105 114.554 -0.264 0.000 2.929 326 T HA -0.126 4.225 4.350 0.002 0.000 0.271 326 T C 2.007 176.492 174.700 -0.359 0.000 1.085 326 T CA 1.501 63.420 62.100 -0.303 0.000 1.125 326 T CB -0.253 68.454 68.868 -0.269 0.000 0.874 326 T HN 0.422 nan 8.240 nan 0.000 0.494 327 S N 1.188 116.589 115.700 -0.499 0.000 2.447 327 S HA -0.002 4.470 4.470 0.002 0.000 0.233 327 S C 1.982 176.504 174.600 -0.130 0.000 1.006 327 S CA 0.325 58.357 58.200 -0.280 0.000 0.957 327 S CB -0.750 62.334 63.200 -0.192 0.000 0.773 327 S HN 0.513 nan 8.310 nan 0.000 0.507 328 I N 2.088 122.591 120.570 -0.113 0.000 2.118 328 I HA -0.202 3.970 4.170 0.002 0.000 0.241 328 I C 2.918 179.004 176.117 -0.051 0.000 1.070 328 I CA 1.670 62.933 61.300 -0.061 0.000 1.327 328 I CB -0.530 37.442 38.000 -0.048 0.000 1.034 328 I HN 0.489 nan 8.210 nan 0.000 0.405 329 A N -0.056 122.728 122.820 -0.060 0.000 2.218 329 A HA 0.079 4.400 4.320 0.002 0.000 0.209 329 A C 1.839 179.398 177.584 -0.041 0.000 1.168 329 A CA 0.292 52.304 52.037 -0.043 0.000 0.804 329 A CB -0.212 18.766 19.000 -0.038 0.000 0.834 329 A HN 0.327 nan 8.150 nan 0.000 0.482 330 R N 0.571 121.038 120.500 -0.056 0.000 2.609 330 R HA 0.162 4.503 4.340 0.002 0.000 0.326 330 R C -0.501 175.782 176.300 -0.029 0.000 1.090 330 R CA 0.428 56.501 56.100 -0.044 0.000 1.072 330 R CB 0.337 30.604 30.300 -0.057 0.000 1.330 330 R HN 0.469 nan 8.270 nan 0.000 0.572 331 S N 0.103 115.789 115.700 -0.023 0.000 2.532 331 S HA 0.558 5.030 4.470 0.002 0.000 0.299 331 S C -2.515 172.084 174.600 -0.003 0.000 1.105 331 S CA -1.738 56.458 58.200 -0.007 0.000 1.018 331 S CB 2.092 65.289 63.200 -0.005 0.000 1.021 331 S HN -0.109 nan 8.310 nan 0.000 0.483 332 P HA 0.311 nan 4.420 nan 0.000 0.268 332 P C 0.232 177.535 177.300 0.006 0.000 1.208 332 P CA -0.502 62.601 63.100 0.005 0.000 0.777 332 P CB 0.551 32.256 31.700 0.008 0.000 0.875 333 R N -0.114 120.389 120.500 0.005 0.000 2.225 333 R HA 0.129 4.470 4.340 0.002 0.000 0.194 333 R C 0.632 176.937 176.300 0.009 0.000 0.957 333 R CA 0.456 56.560 56.100 0.006 0.000 1.042 333 R CB 0.083 30.385 30.300 0.004 0.000 1.004 333 R HN 0.562 nan 8.270 nan 0.000 0.509 334 Q N 0.475 120.280 119.800 0.009 0.000 2.312 334 Q HA 0.419 4.761 4.340 0.002 0.000 0.236 334 Q C -0.314 175.694 176.000 0.013 0.000 0.965 334 Q CA -0.276 55.533 55.803 0.010 0.000 0.894 334 Q CB 1.159 29.902 28.738 0.009 0.000 1.225 334 Q HN 0.072 nan 8.270 nan 0.000 0.478 335 A N 1.950 124.779 122.820 0.015 0.000 2.371 335 A HA 0.403 4.724 4.320 0.002 0.000 0.257 335 A C 0.033 177.628 177.584 0.018 0.000 1.089 335 A CA -0.497 51.551 52.037 0.018 0.000 0.794 335 A CB 0.145 19.156 19.000 0.019 0.000 1.029 335 A HN 0.675 nan 8.150 nan 0.000 0.488 336 L N 1.456 122.691 121.223 0.021 0.000 2.483 336 L HA 0.167 4.509 4.340 0.002 0.000 0.276 336 L C -0.238 176.644 176.870 0.020 0.000 1.213 336 L CA -0.340 54.512 54.840 0.020 0.000 0.843 336 L CB 0.437 42.509 42.059 0.023 0.000 1.107 336 L HN 0.391 nan 8.230 nan 0.000 0.487 337 V N 2.130 122.055 119.914 0.019 0.000 2.333 337 V HA 0.146 4.268 4.120 0.002 0.000 0.274 337 V C 0.307 176.414 176.094 0.022 0.000 1.028 337 V CA -0.365 61.946 62.300 0.019 0.000 0.851 337 V CB 1.215 33.048 31.823 0.016 0.000 1.000 337 V HN 0.803 nan 8.190 nan 0.000 0.456 338 S N 6.620 122.334 115.700 0.025 0.000 2.564 338 S HA 0.639 5.111 4.470 0.002 0.000 0.278 338 S C -0.088 174.528 174.600 0.027 0.000 1.333 338 S CA -0.273 57.944 58.200 0.028 0.000 1.048 338 S CB 0.513 63.732 63.200 0.031 0.000 0.900 338 S HN 0.696 nan 8.310 nan 0.000 0.505 339 I N -0.432 120.156 120.570 0.030 0.000 2.865 339 I HA 0.691 4.863 4.170 0.002 0.000 0.302 339 I C -2.817 173.321 176.117 0.036 0.000 1.140 339 I CA -2.838 58.479 61.300 0.029 0.000 1.021 339 I CB 1.126 39.142 38.000 0.025 0.000 1.233 339 I HN 0.308 nan 8.210 nan 0.000 0.427 340 P HA 0.272 nan 4.420 nan 0.000 0.274 340 P C -1.230 176.098 177.300 0.045 0.000 1.231 340 P CA -0.289 62.836 63.100 0.041 0.000 0.790 340 P CB 0.522 32.243 31.700 0.036 0.000 0.951 341 Q N 0.617 120.451 119.800 0.056 0.000 2.304 341 Q HA 0.401 4.743 4.340 0.002 0.000 0.260 341 Q C 0.241 176.275 176.000 0.058 0.000 0.965 341 Q CA -0.059 55.786 55.803 0.070 0.000 0.898 341 Q CB 0.734 29.536 28.738 0.106 0.000 1.196 341 Q HN 0.629 nan 8.270 nan 0.000 0.402 342 S N 1.377 117.109 115.700 0.053 0.000 2.810 342 S HA 0.401 4.872 4.470 0.002 0.000 0.315 342 S C 0.731 175.360 174.600 0.048 0.000 1.138 342 S CA -0.927 57.299 58.200 0.042 0.000 0.889 342 S CB 0.515 63.734 63.200 0.031 0.000 1.236 342 S HN 0.755 nan 8.310 nan 0.000 0.548 343 I N 1.152 121.744 120.570 0.037 0.000 2.423 343 I HA -0.172 3.999 4.170 0.002 0.000 0.254 343 I C 1.959 178.095 176.117 0.031 0.000 1.151 343 I CA 1.368 62.690 61.300 0.036 0.000 1.421 343 I CB -0.396 37.618 38.000 0.024 0.000 1.079 343 I HN 0.744 nan 8.210 nan 0.000 0.431 344 S N 0.707 116.422 115.700 0.025 0.000 2.368 344 S HA -0.197 4.274 4.470 0.002 0.000 0.225 344 S C 1.617 176.225 174.600 0.014 0.000 1.030 344 S CA 1.654 59.864 58.200 0.017 0.000 0.999 344 S CB -0.137 63.072 63.200 0.014 0.000 0.844 344 S HN 0.521 nan 8.310 nan 0.000 0.459 345 E N 0.328 120.543 120.200 0.024 0.000 2.340 345 E HA 0.024 4.375 4.350 0.002 0.000 0.194 345 E C 1.926 178.538 176.600 0.021 0.000 0.996 345 E CA 1.001 57.411 56.400 0.016 0.000 0.869 345 E CB -0.152 29.566 29.700 0.029 0.000 0.835 345 E HN 0.610 nan 8.360 nan 0.000 0.493 346 T N -1.774 112.831 114.554 0.085 0.000 3.163 346 T HA 0.135 4.486 4.350 0.002 0.000 0.252 346 T C 0.615 175.407 174.700 0.153 0.000 1.056 346 T CA 0.037 62.257 62.100 0.200 0.000 0.947 346 T CB -0.338 68.700 68.868 0.284 0.000 1.016 346 T HN 0.103 nan 8.240 nan 0.000 0.554 347 T N -2.170 112.416 114.554 0.053 0.000 2.926 347 T HA 0.836 5.187 4.350 0.002 0.000 0.289 347 T C -0.052 174.639 174.700 -0.014 0.000 1.054 347 T CA -0.515 61.603 62.100 0.030 0.000 1.015 347 T CB 1.958 70.838 68.868 0.021 0.000 1.167 347 T HN 0.569 nan 8.240 nan 0.000 0.526 348 G N 0.446 109.230 108.800 -0.027 0.000 2.451 348 G HA2 0.628 4.590 3.960 0.002 0.000 0.292 348 G HA3 0.628 4.590 3.960 0.002 0.000 0.292 348 G C -3.166 171.673 174.900 -0.100 0.000 1.427 348 G CA -1.057 44.015 45.100 -0.047 0.000 0.792 348 G HN 0.799 nan 8.290 nan 0.000 0.498 349 P HA 0.259 nan 4.420 nan 0.000 0.275 349 P C -1.062 175.904 177.300 -0.558 0.000 1.228 349 P CA -0.461 62.383 63.100 -0.427 0.000 0.786 349 P CB 1.162 32.475 31.700 -0.645 0.000 0.927 350 N N 1.793 120.149 118.700 -0.573 0.000 2.446 350 N HA 0.187 4.928 4.740 0.002 0.000 0.265 350 N C -0.626 174.580 175.510 -0.507 0.000 0.975 350 N CA -0.435 52.381 53.050 -0.390 0.000 0.928 350 N CB 0.399 38.773 38.487 -0.189 0.000 1.160 350 N HN 0.152 nan 8.380 nan 0.000 0.495 351 F N 1.395 121.347 119.950 0.004 0.000 2.645 351 F HA 0.223 4.751 4.527 0.002 0.000 0.300 351 F C 2.070 177.880 175.800 0.017 0.000 1.115 351 F CA -0.273 57.740 58.000 0.022 0.000 1.355 351 F CB 0.151 39.209 39.000 0.097 0.000 1.026 351 F HN 0.410 nan 8.300 nan 0.000 0.536 352 S N -0.656 115.019 115.700 -0.042 0.000 2.383 352 S HA -0.236 4.235 4.470 0.002 0.000 0.229 352 S C 1.261 175.695 174.600 -0.277 0.000 1.030 352 S CA 1.571 59.653 58.200 -0.196 0.000 1.002 352 S CB -0.499 62.467 63.200 -0.390 0.000 0.829 352 S HN 0.592 nan 8.310 nan 0.000 0.467 353 H N -0.480 118.657 119.070 0.112 0.000 2.517 353 H HA 0.364 4.921 4.556 0.003 0.000 0.282 353 H C -0.081 175.270 175.328 0.038 0.000 1.023 353 H CA -0.602 55.489 56.048 0.072 0.000 1.169 353 H CB 0.076 29.858 29.762 0.034 0.000 1.454 353 H HN 0.149 nan 8.280 nan 0.000 0.556 354 L N 1.653 122.907 121.223 0.053 0.000 2.416 354 L HA 0.239 4.581 4.340 0.002 0.000 0.272 354 L C 0.939 177.649 176.870 -0.268 0.000 1.161 354 L CA -0.039 54.701 54.840 -0.167 0.000 0.845 354 L CB 0.656 42.508 42.059 -0.345 0.000 1.119 354 L HN 0.201 nan 8.230 nan 0.000 0.464 355 G N 5.270 113.949 108.800 -0.202 0.000 2.741 355 G HA2 0.229 4.191 3.960 0.002 0.000 0.301 355 G HA3 0.229 4.191 3.960 0.002 0.000 0.301 355 G C -0.466 174.352 174.900 -0.135 0.000 0.834 355 G CA -0.387 44.658 45.100 -0.092 0.000 1.683 355 G HN 0.452 nan 8.290 nan 0.000 0.506 356 F N 1.639 121.616 119.950 0.044 0.000 2.456 356 F HA 0.408 4.937 4.527 0.003 0.000 0.358 356 F C 1.416 177.235 175.800 0.032 0.000 1.095 356 F CA -0.145 57.880 58.000 0.041 0.000 1.216 356 F CB 1.160 40.185 39.000 0.043 0.000 1.125 356 F HN 0.452 nan 8.300 nan 0.000 0.549 357 G N 1.119 110.045 108.800 0.209 0.000 2.606 357 G HA2 0.354 4.315 3.960 0.002 0.000 0.252 357 G HA3 0.354 4.315 3.960 0.002 0.000 0.252 357 G C 0.829 175.791 174.900 0.104 0.000 1.206 357 G CA -0.158 45.011 45.100 0.115 0.000 0.861 357 G HN 0.911 nan 8.290 nan 0.000 0.561 358 A N -0.009 122.791 122.820 -0.034 0.000 1.940 358 A HA -0.077 4.244 4.320 0.002 0.000 0.219 358 A C 1.528 179.010 177.584 -0.170 0.000 1.176 358 A CA 1.317 53.250 52.037 -0.173 0.000 0.631 358 A CB -0.335 18.426 19.000 -0.397 0.000 0.814 358 A HN 0.640 nan 8.150 nan 0.000 0.446 359 H N -0.746 118.418 119.070 0.158 0.000 2.472 359 H HA 0.168 4.725 4.556 0.002 0.000 0.287 359 H C 0.131 175.539 175.328 0.133 0.000 1.112 359 H CA -0.230 55.880 56.048 0.104 0.000 1.021 359 H CB 0.067 29.854 29.762 0.041 0.000 1.635 359 H HN 0.405 nan 8.280 nan 0.000 0.559 360 D N 0.170 120.773 120.400 0.337 0.000 2.178 360 D HA -0.131 4.511 4.640 0.002 0.000 0.201 360 D C 1.726 178.249 176.300 0.372 0.000 0.980 360 D CA 1.261 55.459 54.000 0.329 0.000 0.842 360 D CB 0.006 41.032 40.800 0.376 0.000 0.948 360 D HN 0.762 nan 8.370 nan 0.000 0.472 361 H N -2.629 116.586 119.070 0.241 0.000 2.549 361 H HA 0.285 4.843 4.556 0.002 0.000 0.279 361 H C -0.359 175.179 175.328 0.349 0.000 1.018 361 H CA -0.421 55.837 56.048 0.351 0.000 1.175 361 H CB 0.365 30.153 29.762 0.043 0.000 1.485 361 H HN -0.217 nan 8.280 nan 0.000 0.543 362 D N 1.161 121.421 120.400 -0.232 0.000 2.464 362 D HA 0.096 4.738 4.640 0.002 0.000 0.243 362 D C 0.406 176.697 176.300 -0.015 0.000 1.104 362 D CA -0.574 53.317 54.000 -0.181 0.000 0.883 362 D CB 1.072 41.684 40.800 -0.313 0.000 1.050 362 D HN 0.229 nan 8.370 nan 0.000 0.524 363 L N 3.115 124.366 121.223 0.047 0.000 2.551 363 L HA -0.028 4.314 4.340 0.002 0.000 0.228 363 L C 1.954 178.881 176.870 0.095 0.000 1.153 363 L CA 0.553 55.411 54.840 0.030 0.000 0.851 363 L CB -0.157 41.922 42.059 0.034 0.000 0.959 363 L HN 0.419 nan 8.230 nan 0.000 0.451 364 L N -1.518 119.757 121.223 0.087 0.000 2.270 364 L HA -0.014 4.327 4.340 0.002 0.000 0.210 364 L C 1.859 178.745 176.870 0.026 0.000 1.104 364 L CA 1.526 56.419 54.840 0.089 0.000 0.804 364 L CB -0.183 41.908 42.059 0.054 0.000 0.937 364 L HN 0.192 nan 8.230 nan 0.000 0.450 365 L N -0.977 120.213 121.223 -0.055 0.000 2.642 365 L HA 0.115 4.456 4.340 0.002 0.000 0.233 365 L C 1.483 178.307 176.870 -0.078 0.000 1.077 365 L CA 0.264 55.012 54.840 -0.153 0.000 0.879 365 L CB -0.276 41.506 42.059 -0.462 0.000 1.151 365 L HN 0.333 nan 8.230 nan 0.000 0.495 366 N N 0.391 119.098 118.700 0.012 0.000 2.521 366 N HA -0.122 4.620 4.740 0.002 0.000 0.188 366 N C 0.300 175.879 175.510 0.115 0.000 1.146 366 N CA 0.277 53.382 53.050 0.091 0.000 0.893 366 N CB -0.112 38.448 38.487 0.122 0.000 0.975 366 N HN 0.172 nan 8.380 nan 0.000 0.451 372 L N 2.037 123.288 121.223 0.046 0.000 2.322 372 L HA 0.680 5.021 4.340 0.002 0.000 0.279 372 L C -1.755 175.149 176.870 0.057 0.000 1.036 372 L CA -2.224 52.645 54.840 0.048 0.000 0.807 372 L CB 1.355 43.430 42.059 0.026 0.000 1.226 372 L HN 0.351 nan 8.230 nan 0.000 0.433 373 P HA 0.194 nan 4.420 nan 0.000 0.272 373 P C -0.567 176.720 177.300 -0.020 0.000 1.223 373 P CA -0.048 63.084 63.100 0.055 0.000 0.784 373 P CB 0.674 32.436 31.700 0.103 0.000 0.923 374 I N 0.753 121.287 120.570 -0.061 0.000 2.385 374 I HA 0.637 4.809 4.170 0.002 0.000 0.294 374 I C 0.932 176.968 176.117 -0.135 0.000 0.988 374 I CA 0.440 61.696 61.300 -0.074 0.000 1.265 374 I CB 1.130 39.096 38.000 -0.056 0.000 1.388 374 I HN 0.639 nan 8.210 nan 0.000 0.480 375 G N 4.523 113.254 108.800 -0.114 0.000 2.359 375 G HA2 -0.004 3.958 3.960 0.002 0.000 0.314 375 G HA3 -0.004 3.958 3.960 0.002 0.000 0.314 375 G C -1.435 173.402 174.900 -0.105 0.000 1.364 375 G CA -0.995 44.018 45.100 -0.146 0.000 0.978 375 G HN 0.544 nan 8.290 nan 0.000 0.615 376 E N 0.651 120.783 120.200 -0.112 0.000 2.217 376 E HA 0.321 4.673 4.350 0.002 0.000 0.279 376 E C 0.331 176.903 176.600 -0.045 0.000 1.068 376 E CA -0.055 56.304 56.400 -0.069 0.000 0.882 376 E CB 0.767 30.421 29.700 -0.077 0.000 1.039 376 E HN 0.377 nan 8.360 nan 0.000 0.418 377 R N 3.616 124.110 120.500 -0.009 0.000 2.298 377 R HA 0.399 4.740 4.340 0.002 0.000 0.310 377 R C 0.233 176.572 176.300 0.065 0.000 1.068 377 R CA -0.011 56.102 56.100 0.023 0.000 0.957 377 R CB 0.171 30.486 30.300 0.025 0.000 1.003 377 R HN 0.541 nan 8.270 nan 0.000 0.454 378 I N -1.110 119.523 120.570 0.105 0.000 3.102 378 I HA 0.540 4.712 4.170 0.002 0.000 0.310 378 I C -0.931 175.304 176.117 0.196 0.000 1.246 378 I CA -1.348 60.058 61.300 0.176 0.000 0.979 378 I CB 2.100 40.278 38.000 0.297 0.000 1.267 378 I HN 0.409 nan 8.210 nan 0.000 0.451 379 I N 3.446 124.144 120.570 0.214 0.000 2.404 379 I HA 0.460 4.632 4.170 0.002 0.000 0.293 379 I C -0.742 175.554 176.117 0.300 0.000 0.992 379 I CA -1.033 60.400 61.300 0.223 0.000 1.149 379 I CB 2.085 40.174 38.000 0.147 0.000 1.315 379 I HN 0.291 nan 8.210 nan 0.000 0.446 380 V N 6.137 126.271 119.914 0.367 0.000 2.350 380 V HA 0.771 4.893 4.120 0.002 0.000 0.285 380 V C 0.053 176.392 176.094 0.407 0.000 1.014 380 V CA -0.243 62.324 62.300 0.445 0.000 0.831 380 V CB 1.111 33.255 31.823 0.535 0.000 1.000 380 V HN 0.852 nan 8.190 nan 0.000 0.433 381 A N 3.709 126.638 122.820 0.182 0.000 2.532 381 A HA 1.087 5.408 4.320 0.002 0.000 0.290 381 A C -0.012 177.367 177.584 -0.343 0.000 1.143 381 A CA -0.088 51.825 52.037 -0.207 0.000 0.728 381 A CB 2.238 21.173 19.000 -0.108 0.000 1.317 381 A HN 1.443 nan 8.150 nan 0.000 0.414 382 G N -0.514 107.860 108.800 -0.709 0.000 2.325 382 G HA2 0.526 4.488 3.960 0.002 0.000 0.295 382 G HA3 0.526 4.488 3.960 0.002 0.000 0.295 382 G C -1.519 173.260 174.900 -0.201 0.000 1.274 382 G CA -0.486 44.441 45.100 -0.289 0.000 0.857 382 G HN 0.826 nan 8.290 nan 0.000 0.499 383 R N -1.010 119.461 120.500 -0.049 0.000 2.795 383 R HA 0.711 5.053 4.340 0.002 0.000 0.275 383 R C -1.478 174.801 176.300 -0.035 0.000 0.981 383 R CA -0.622 55.380 56.100 -0.164 0.000 0.917 383 R CB 2.347 32.375 30.300 -0.454 0.000 1.202 383 R HN 0.455 nan 8.270 nan 0.000 0.469 384 V N 4.408 124.300 119.914 -0.038 0.000 2.409 384 V HA 0.456 4.578 4.120 0.002 0.000 0.291 384 V C -0.107 175.954 176.094 -0.056 0.000 1.020 384 V CA -0.589 61.703 62.300 -0.012 0.000 0.848 384 V CB 1.223 33.076 31.823 0.050 0.000 0.990 384 V HN 0.602 nan 8.190 nan 0.000 0.430 385 V N 1.307 121.192 119.914 -0.048 0.000 3.141 385 V HA 0.867 4.989 4.120 0.002 0.000 0.312 385 V C -0.676 175.420 176.094 0.003 0.000 1.157 385 V CA -0.818 61.464 62.300 -0.031 0.000 1.041 385 V CB 2.286 34.079 31.823 -0.049 0.000 1.071 385 V HN 0.772 nan 8.190 nan 0.000 0.441 386 D N 0.457 120.879 120.400 0.036 0.000 2.539 386 D HA 0.282 4.924 4.640 0.002 0.000 0.276 386 D C 0.803 177.105 176.300 0.003 0.000 1.206 386 D CA -0.304 53.730 54.000 0.058 0.000 1.081 386 D CB 0.808 41.689 40.800 0.136 0.000 1.142 386 D HN 0.614 nan 8.370 nan 0.000 0.595 387 Q N -1.544 118.217 119.800 -0.065 0.000 2.291 387 Q HA -0.121 4.220 4.340 0.002 0.000 0.205 387 Q C 1.058 176.913 176.000 -0.241 0.000 0.970 387 Q CA 1.106 56.785 55.803 -0.208 0.000 0.876 387 Q CB -0.290 28.255 28.738 -0.321 0.000 0.935 387 Q HN 0.508 nan 8.270 nan 0.000 0.455 388 Y N -0.801 119.487 120.300 -0.021 0.000 2.529 388 Y HA 0.133 4.685 4.550 0.003 0.000 0.290 388 Y C 1.613 177.498 175.900 -0.026 0.000 1.177 388 Y CA 0.618 58.703 58.100 -0.025 0.000 1.305 388 Y CB 0.310 38.755 38.460 -0.026 0.000 1.047 388 Y HN 0.196 nan 8.280 nan 0.000 0.522 389 G N 0.395 109.241 108.800 0.076 0.000 2.157 389 G HA2 -0.321 3.641 3.960 0.002 0.000 0.248 389 G HA3 -0.321 3.641 3.960 0.002 0.000 0.248 389 G C 0.353 175.272 174.900 0.032 0.000 0.979 389 G CA 0.148 45.268 45.100 0.033 0.000 0.650 389 G HN 0.358 nan 8.290 nan 0.000 0.529 390 K N 1.145 121.582 120.400 0.061 0.000 2.249 390 K HA 0.480 4.801 4.320 0.002 0.000 0.280 390 K C -2.362 174.245 176.600 0.012 0.000 1.033 390 K CA -1.721 54.588 56.287 0.036 0.000 0.946 390 K CB 1.086 33.618 32.500 0.053 0.000 1.005 390 K HN 0.047 nan 8.250 nan 0.000 0.469 391 P HA 0.011 nan 4.420 nan 0.000 0.272 391 P C -1.110 176.184 177.300 -0.011 0.000 1.223 391 P CA -0.442 62.629 63.100 -0.048 0.000 0.784 391 P CB 0.775 32.433 31.700 -0.069 0.000 0.923 392 V N 4.516 124.424 119.914 -0.011 0.000 2.266 392 V HA 0.272 4.393 4.120 0.002 0.000 0.271 392 V C -1.916 174.192 176.094 0.024 0.000 1.032 392 V CA -1.730 60.586 62.300 0.027 0.000 0.806 392 V CB 0.876 32.727 31.823 0.047 0.000 1.052 392 V HN 0.574 nan 8.190 nan 0.000 0.449 393 P HA 0.248 nan 4.420 nan 0.000 0.277 393 P C -0.096 177.229 177.300 0.041 0.000 1.240 393 P CA -0.191 62.925 63.100 0.026 0.000 0.798 393 P CB 0.553 32.265 31.700 0.021 0.000 0.979 394 N N -2.261 116.463 118.700 0.041 0.000 2.727 394 N HA -0.147 4.595 4.740 0.002 0.000 0.249 394 N C -0.285 175.282 175.510 0.095 0.000 1.048 394 N CA 0.841 53.923 53.050 0.053 0.000 0.714 394 N CB -1.624 36.885 38.487 0.037 0.000 0.959 394 N HN 0.452 nan 8.380 nan 0.000 0.544 395 T N 0.211 114.827 114.554 0.103 0.000 2.929 395 T HA 0.566 4.917 4.350 0.002 0.000 0.284 395 T C -0.418 174.382 174.700 0.165 0.000 1.014 395 T CA -0.703 61.485 62.100 0.147 0.000 1.051 395 T CB 1.114 70.051 68.868 0.114 0.000 1.028 395 T HN 0.213 nan 8.240 nan 0.000 0.485 396 L N 5.104 126.460 121.223 0.223 0.000 2.276 396 L HA 0.623 4.964 4.340 0.002 0.000 0.286 396 L C -1.067 175.878 176.870 0.125 0.000 1.061 396 L CA -0.081 54.859 54.840 0.167 0.000 0.807 396 L CB 0.739 42.830 42.059 0.053 0.000 1.177 396 L HN 0.357 nan 8.230 nan 0.000 0.429 397 V N 4.964 124.960 119.914 0.137 0.000 2.409 397 V HA 0.537 4.658 4.120 0.002 0.000 0.291 397 V C -0.383 175.856 176.094 0.240 0.000 1.020 397 V CA -0.679 61.730 62.300 0.180 0.000 0.848 397 V CB 1.444 33.356 31.823 0.149 0.000 0.990 397 V HN 0.793 nan 8.190 nan 0.000 0.430 398 E N 4.899 125.181 120.200 0.137 0.000 2.238 398 E HA 0.822 5.173 4.350 0.002 0.000 0.267 398 E C -0.817 175.694 176.600 -0.148 0.000 0.887 398 E CA -0.861 55.581 56.400 0.070 0.000 0.769 398 E CB 2.547 32.317 29.700 0.118 0.000 1.187 398 E HN 0.759 nan 8.360 nan 0.000 0.416 399 M N 0.295 119.700 119.600 -0.325 0.000 2.531 399 M HA 0.784 5.266 4.480 0.002 0.000 0.286 399 M C -1.849 174.377 176.300 -0.124 0.000 1.232 399 M CA -0.655 54.279 55.300 -0.609 0.000 0.877 399 M CB 1.442 33.171 32.600 -1.452 0.000 1.726 399 M HN 0.604 nan 8.290 nan 0.000 0.463 400 W N 0.605 121.732 121.300 -0.289 0.000 3.213 400 W HA 0.846 5.508 4.660 0.003 0.000 0.318 400 W C -1.888 174.604 176.519 -0.044 0.000 1.248 400 W CA -0.407 56.853 57.345 -0.141 0.000 1.187 400 W CB 0.844 30.251 29.460 -0.088 0.000 1.403 400 W HN 1.185 nan 8.180 nan 0.000 0.556 401 Q N 1.417 121.258 119.800 0.069 0.000 2.841 401 Q HA 0.748 5.090 4.340 0.002 0.000 0.309 401 Q C -1.406 174.400 176.000 -0.323 0.000 0.868 401 Q CA -1.169 54.545 55.803 -0.149 0.000 0.760 401 Q CB 1.274 29.908 28.738 -0.172 0.000 1.454 401 Q HN 0.976 nan 8.270 nan 0.000 0.449 402 A N 0.935 123.309 122.820 -0.743 0.000 2.239 402 A HA 0.633 4.954 4.320 0.002 0.000 0.303 402 A C -0.241 177.170 177.584 -0.288 0.000 1.114 402 A CA -0.033 51.544 52.037 -0.768 0.000 0.871 402 A CB 0.092 18.544 19.000 -0.913 0.000 1.201 402 A HN 0.810 nan 8.150 nan 0.000 0.506 403 N N -0.922 117.627 118.700 -0.251 0.000 2.418 403 N HA 0.398 5.139 4.740 0.002 0.000 0.283 403 N C 0.917 176.211 175.510 -0.361 0.000 1.267 403 N CA 0.197 52.977 53.050 -0.450 0.000 0.975 403 N CB 0.071 38.379 38.487 -0.298 0.000 1.167 403 N HN 0.631 nan 8.380 nan 0.000 0.581 404 A N -1.182 121.410 122.820 -0.380 0.000 2.032 404 A HA -0.012 4.309 4.320 0.002 0.000 0.221 404 A C 1.776 179.284 177.584 -0.128 0.000 1.165 404 A CA 1.868 53.754 52.037 -0.252 0.000 0.645 404 A CB -1.499 17.360 19.000 -0.235 0.000 0.807 404 A HN 0.831 nan 8.150 nan 0.000 0.453 405 G N -2.567 106.191 108.800 -0.070 0.000 3.088 405 G HA2 0.395 4.357 3.960 0.002 0.000 0.217 405 G HA3 0.395 4.357 3.960 0.002 0.000 0.217 405 G C 1.044 176.060 174.900 0.193 0.000 1.159 405 G CA 0.469 45.596 45.100 0.047 0.000 0.760 405 G HN 1.625 nan 8.290 nan 0.000 0.550 406 G N -0.335 108.535 108.800 0.117 0.000 2.132 406 G HA2 -0.235 3.726 3.960 0.002 0.000 0.228 406 G HA3 -0.235 3.726 3.960 0.002 0.000 0.228 406 G C 0.232 175.351 174.900 0.364 0.000 1.000 406 G CA 0.203 45.437 45.100 0.223 0.000 0.693 406 G HN 0.692 nan 8.290 nan 0.000 0.515 407 R N -0.079 120.544 120.500 0.206 0.000 2.338 407 R HA 0.680 5.021 4.340 0.002 0.000 0.317 407 R C -0.424 175.921 176.300 0.074 0.000 0.968 407 R CA -0.964 55.294 56.100 0.262 0.000 0.849 407 R CB 0.249 30.656 30.300 0.179 0.000 1.128 407 R HN 0.157 nan 8.270 nan 0.000 0.448 408 Y N 2.234 122.601 120.300 0.112 0.000 2.320 408 Y HA 0.347 4.898 4.550 0.002 0.000 0.324 408 Y C 0.877 176.831 175.900 0.090 0.000 1.190 408 Y CA -0.318 57.819 58.100 0.062 0.000 1.215 408 Y CB 1.200 39.655 38.460 -0.008 0.000 1.221 408 Y HN 0.384 nan 8.280 nan 0.000 0.486 409 R N 3.713 124.340 120.500 0.212 0.000 3.235 409 R HA 0.129 4.471 4.340 0.002 0.000 0.232 409 R C -1.337 175.056 176.300 0.154 0.000 1.475 409 R CA 0.041 56.205 56.100 0.107 0.000 1.405 409 R CB -0.522 29.747 30.300 -0.052 0.000 1.266 409 R HN 0.679 nan 8.270 nan 0.000 0.650 410 H N 1.787 120.908 119.070 0.086 0.000 2.954 410 H HA 0.145 4.703 4.556 0.003 0.000 0.361 410 H C -0.044 175.312 175.328 0.047 0.000 1.122 410 H CA -0.574 55.499 56.048 0.042 0.000 1.217 410 H CB 1.544 31.311 29.762 0.009 0.000 1.776 410 H HN 0.284 nan 8.280 nan 0.000 0.533 411 K N 2.306 122.680 120.400 -0.043 0.000 2.052 411 K HA -0.232 4.089 4.320 0.002 0.000 0.215 411 K C 1.103 177.849 176.600 0.243 0.000 1.053 411 K CA 2.389 58.713 56.287 0.063 0.000 0.934 411 K CB -0.043 32.420 32.500 -0.061 0.000 0.717 411 K HN 0.584 nan 8.250 nan 0.000 0.450 412 N N 0.739 119.745 118.700 0.510 0.000 2.550 412 N HA -0.092 4.650 4.740 0.002 0.000 0.186 412 N C -0.073 175.539 175.510 0.169 0.000 1.110 412 N CA -0.019 53.180 53.050 0.248 0.000 0.912 412 N CB 0.071 38.642 38.487 0.139 0.000 0.968 412 N HN 0.138 nan 8.380 nan 0.000 0.448 413 D N 0.835 121.367 120.400 0.220 0.000 2.380 413 D HA 0.109 4.751 4.640 0.002 0.000 0.230 413 D C 0.302 176.745 176.300 0.239 0.000 1.154 413 D CA -0.308 53.840 54.000 0.248 0.000 0.859 413 D CB 0.492 41.474 40.800 0.302 0.000 1.045 413 D HN -0.094 nan 8.370 nan 0.000 0.495 414 R N 3.233 123.867 120.500 0.224 0.000 2.427 414 R HA 0.031 4.372 4.340 0.002 0.000 0.262 414 R C -0.100 176.324 176.300 0.206 0.000 0.943 414 R CA -0.544 55.658 56.100 0.172 0.000 1.081 414 R CB -0.759 29.613 30.300 0.120 0.000 1.166 414 R HN 0.462 nan 8.270 nan 0.000 0.534 415 Y N 2.672 123.051 120.300 0.131 0.000 2.610 415 Y HA -0.095 4.457 4.550 0.003 0.000 0.332 415 Y C 1.633 177.580 175.900 0.080 0.000 1.201 415 Y CA -0.560 57.586 58.100 0.078 0.000 1.465 415 Y CB 0.743 39.280 38.460 0.128 0.000 1.283 415 Y HN 0.081 nan 8.280 nan 0.000 0.563 416 L N 4.076 125.075 121.223 -0.373 0.000 2.633 416 L HA 0.223 4.565 4.340 0.002 0.000 0.235 416 L C 0.515 177.097 176.870 -0.479 0.000 1.163 416 L CA 0.738 55.364 54.840 -0.355 0.000 0.859 416 L CB -0.903 41.047 42.059 -0.181 0.000 0.973 416 L HN 0.648 nan 8.230 nan 0.000 0.451 417 A N 2.092 124.410 122.820 -0.837 0.000 2.401 417 A HA 0.577 4.899 4.320 0.002 0.000 0.259 417 A C -2.205 175.274 177.584 -0.175 0.000 1.103 417 A CA -1.323 50.455 52.037 -0.432 0.000 0.789 417 A CB -0.259 18.532 19.000 -0.347 0.000 1.035 417 A HN 0.238 nan 8.150 nan 0.000 0.491 418 P HA 0.272 nan 4.420 nan 0.000 0.274 418 P C -0.348 176.949 177.300 -0.006 0.000 1.237 418 P CA -0.230 62.848 63.100 -0.037 0.000 0.793 418 P CB 0.576 32.259 31.700 -0.029 0.000 0.977 419 L N 1.095 122.328 121.223 0.017 0.000 2.472 419 L HA 0.206 4.548 4.340 0.002 0.000 0.260 419 L C 1.020 177.903 176.870 0.022 0.000 1.209 419 L CA 0.107 54.964 54.840 0.029 0.000 0.817 419 L CB 0.087 42.171 42.059 0.042 0.000 1.106 419 L HN 0.366 nan 8.230 nan 0.000 0.479 420 D N 2.210 122.626 120.400 0.027 0.000 2.392 420 D HA 0.204 4.846 4.640 0.002 0.000 0.228 420 D C -1.712 174.638 176.300 0.084 0.000 1.074 420 D CA -2.088 51.936 54.000 0.041 0.000 0.838 420 D CB 1.756 42.562 40.800 0.012 0.000 1.067 420 D HN 0.149 nan 8.370 nan 0.000 0.511 421 P HA -0.120 nan 4.420 nan 0.000 0.220 421 P C 0.073 177.557 177.300 0.307 0.000 1.144 421 P CA 1.051 64.266 63.100 0.191 0.000 0.800 421 P CB 0.303 32.080 31.700 0.128 0.000 0.772 422 N N -2.282 116.569 118.700 0.252 0.000 2.214 422 N HA 0.156 4.898 4.740 0.002 0.000 0.214 422 N C -0.486 175.238 175.510 0.357 0.000 1.132 422 N CA -0.280 52.963 53.050 0.322 0.000 0.856 422 N CB 0.039 38.638 38.487 0.186 0.000 1.020 422 N HN 0.076 nan 8.380 nan 0.000 0.509 423 F N -0.483 119.431 119.950 -0.060 0.000 2.529 423 F HA 0.586 5.115 4.527 0.002 0.000 0.320 423 F C 0.954 176.255 175.800 -0.832 0.000 1.118 423 F CA -0.915 56.925 58.000 -0.267 0.000 0.915 423 F CB 1.520 40.416 39.000 -0.173 0.000 1.161 423 F HN -0.096 nan 8.300 nan 0.000 0.445 424 G N 1.806 109.816 108.800 -1.316 0.000 2.570 424 G HA2 0.361 4.323 3.960 0.002 0.000 0.209 424 G HA3 0.361 4.323 3.960 0.002 0.000 0.209 424 G C 0.921 175.292 174.900 -0.883 0.000 1.168 424 G CA 0.245 44.639 45.100 -1.176 0.000 0.831 424 G HN 1.733 nan 8.290 nan 0.000 0.564 425 G N -1.290 106.777 108.800 -1.221 0.000 2.141 425 G HA2 -0.019 3.943 3.960 0.002 0.000 0.195 425 G HA3 -0.019 3.943 3.960 0.002 0.000 0.195 425 G C -0.291 174.458 174.900 -0.251 0.000 1.012 425 G CA -0.005 44.659 45.100 -0.727 0.000 0.696 425 G HN 1.040 nan 8.290 nan 0.000 0.508 426 V N -0.559 119.213 119.914 -0.236 0.000 2.709 426 V HA 0.951 5.073 4.120 0.002 0.000 0.308 426 V C 0.570 176.617 176.094 -0.078 0.000 1.062 426 V CA -0.010 62.239 62.300 -0.085 0.000 0.901 426 V CB 1.922 33.719 31.823 -0.043 0.000 1.003 426 V HN 1.151 nan 8.190 nan 0.000 0.425 427 G N 3.315 112.060 108.800 -0.090 0.000 2.672 427 G HA2 0.910 4.872 3.960 0.002 0.000 0.292 427 G HA3 0.910 4.872 3.960 0.002 0.000 0.292 427 G C -1.325 173.641 174.900 0.110 0.000 1.375 427 G CA -0.938 44.168 45.100 0.010 0.000 0.890 427 G HN 0.958 nan 8.290 nan 0.000 0.476 428 R N -2.042 118.717 120.500 0.433 0.000 2.664 428 R HA 0.783 5.125 4.340 0.002 0.000 0.266 428 R C -0.764 175.781 176.300 0.408 0.000 1.046 428 R CA -0.616 55.749 56.100 0.442 0.000 0.885 428 R CB 1.077 31.580 30.300 0.339 0.000 1.254 428 R HN 1.627 nan 8.270 nan 0.000 0.465 429 C N 0.206 119.606 119.300 0.165 0.000 3.216 429 C HA 0.738 5.199 4.460 0.002 0.000 0.346 429 C C -1.975 172.825 174.990 -0.317 0.000 1.384 429 C CA -0.962 57.863 59.018 -0.321 0.000 1.208 429 C CB 0.966 28.487 27.740 -0.364 0.000 1.483 429 C HN 0.931 nan 8.230 nan 0.000 0.453 430 L N 2.638 123.579 121.223 -0.471 0.000 2.346 430 L HA 0.752 5.093 4.340 0.002 0.000 0.276 430 L C 0.988 177.793 176.870 -0.109 0.000 1.006 430 L CA 0.616 55.329 54.840 -0.212 0.000 0.817 430 L CB 1.999 43.882 42.059 -0.292 0.000 1.272 430 L HN 1.148 nan 8.230 nan 0.000 0.421 431 T N -0.269 114.286 114.554 0.002 0.000 2.900 431 T HA 0.347 4.698 4.350 0.002 0.000 0.307 431 T C 0.078 174.791 174.700 0.022 0.000 1.065 431 T CA -0.618 61.512 62.100 0.050 0.000 1.105 431 T CB 0.540 69.458 68.868 0.084 0.000 0.979 431 T HN 0.647 nan 8.240 nan 0.000 0.544 432 D N 1.101 121.527 120.400 0.042 0.000 2.440 432 D HA 0.221 4.862 4.640 0.002 0.000 0.269 432 D C 1.389 177.714 176.300 0.042 0.000 1.249 432 D CA -0.723 53.301 54.000 0.040 0.000 1.055 432 D CB -0.173 40.662 40.800 0.059 0.000 1.104 432 D HN 0.385 nan 8.370 nan 0.000 0.561 433 S N -1.209 114.517 115.700 0.044 0.000 2.400 433 S HA -0.146 4.326 4.470 0.002 0.000 0.232 433 S C 1.037 175.659 174.600 0.036 0.000 1.025 433 S CA 1.184 59.406 58.200 0.038 0.000 0.993 433 S CB -0.306 62.917 63.200 0.039 0.000 0.808 433 S HN 0.493 nan 8.310 nan 0.000 0.478 434 D N -0.194 120.247 120.400 0.067 0.000 2.339 434 D HA 0.203 4.844 4.640 0.002 0.000 0.217 434 D C 1.249 177.441 176.300 -0.180 0.000 1.050 434 D CA 0.522 54.543 54.000 0.035 0.000 0.856 434 D CB 0.403 41.354 40.800 0.252 0.000 0.922 434 D HN 0.480 nan 8.370 nan 0.000 0.518 435 G N 0.994 109.725 108.800 -0.115 0.000 2.143 435 G HA2 -0.293 3.669 3.960 0.002 0.000 0.248 435 G HA3 -0.293 3.669 3.960 0.002 0.000 0.248 435 G C -0.125 174.640 174.900 -0.225 0.000 0.991 435 G CA -0.088 44.918 45.100 -0.157 0.000 0.689 435 G HN 0.271 nan 8.290 nan 0.000 0.522 436 Y N -0.141 120.174 120.300 0.026 0.000 2.320 436 Y HA 0.621 5.172 4.550 0.002 0.000 0.324 436 Y C 0.598 176.512 175.900 0.023 0.000 1.190 436 Y CA -0.476 57.613 58.100 -0.018 0.000 1.215 436 Y CB 0.878 39.295 38.460 -0.071 0.000 1.221 436 Y HN 0.453 nan 8.280 nan 0.000 0.486 437 Y N -0.880 119.496 120.300 0.126 0.000 2.609 437 Y HA 0.823 5.374 4.550 0.002 0.000 0.342 437 Y C -0.981 174.900 175.900 -0.032 0.000 1.058 437 Y CA -1.523 56.560 58.100 -0.028 0.000 1.055 437 Y CB 1.861 40.310 38.460 -0.018 0.000 1.292 437 Y HN 0.499 nan 8.280 nan 0.000 0.476 438 S N 1.693 117.350 115.700 -0.072 0.000 2.542 438 S HA 0.771 5.242 4.470 0.002 0.000 0.276 438 S C -2.120 172.399 174.600 -0.135 0.000 1.148 438 S CA -0.662 57.506 58.200 -0.054 0.000 0.886 438 S CB 0.763 63.946 63.200 -0.029 0.000 1.109 438 S HN 0.649 nan 8.310 nan 0.000 0.458 439 F N 1.205 121.360 119.950 0.342 0.000 2.588 439 F HA 0.699 5.227 4.527 0.002 0.000 0.314 439 F C 0.402 176.317 175.800 0.192 0.000 1.069 439 F CA -0.758 57.406 58.000 0.273 0.000 0.931 439 F CB 2.170 41.317 39.000 0.245 0.000 1.260 439 F HN 0.686 nan 8.300 nan 0.000 0.465 440 R N 1.220 121.917 120.500 0.328 0.000 2.480 440 R HA 0.688 5.029 4.340 0.002 0.000 0.306 440 R C -0.930 175.484 176.300 0.191 0.000 0.958 440 R CA -0.035 56.185 56.100 0.200 0.000 0.861 440 R CB 1.927 32.291 30.300 0.105 0.000 1.171 440 R HN 0.901 nan 8.270 nan 0.000 0.445 441 T N 2.755 117.421 114.554 0.186 0.000 2.626 441 T HA 0.532 4.883 4.350 0.002 0.000 0.299 441 T C -1.507 173.262 174.700 0.115 0.000 1.181 441 T CA -0.567 61.648 62.100 0.192 0.000 1.053 441 T CB 0.767 69.750 68.868 0.192 0.000 1.566 441 T HN 0.495 nan 8.240 nan 0.000 0.486 442 I N -0.163 120.428 120.570 0.034 0.000 2.646 442 I HA 0.686 4.857 4.170 0.002 0.000 0.299 442 I C -0.329 175.680 176.117 -0.179 0.000 1.036 442 I CA -1.048 60.181 61.300 -0.119 0.000 1.074 442 I CB 1.511 39.355 38.000 -0.260 0.000 1.258 442 I HN 0.538 nan 8.210 nan 0.000 0.430 443 K N 5.513 125.783 120.400 -0.217 0.000 2.383 443 K HA 0.338 4.659 4.320 0.002 0.000 0.286 443 K C -2.236 174.136 176.600 -0.380 0.000 1.051 443 K CA -1.430 54.631 56.287 -0.376 0.000 0.974 443 K CB 0.448 32.667 32.500 -0.469 0.000 0.968 443 K HN 0.508 nan 8.250 nan 0.000 0.475 444 P HA 0.073 nan 4.420 nan 0.000 0.272 444 P C -0.309 176.837 177.300 -0.256 0.000 1.230 444 P CA -0.363 62.549 63.100 -0.313 0.000 0.788 444 P CB 0.860 32.383 31.700 -0.295 0.000 0.949 445 G N 0.816 109.520 108.800 -0.160 0.000 2.434 445 G HA2 0.561 4.522 3.960 0.002 0.000 0.330 445 G HA3 0.561 4.522 3.960 0.002 0.000 0.330 445 G C -2.787 172.160 174.900 0.078 0.000 1.155 445 G CA -1.708 43.368 45.100 -0.039 0.000 0.917 445 G HN 0.278 nan 8.290 nan 0.000 0.493 446 P HA 0.171 nan 4.420 nan 0.000 0.270 446 P C -1.344 176.208 177.300 0.420 0.000 1.223 446 P CA 0.081 63.364 63.100 0.304 0.000 0.785 446 P CB 0.425 32.301 31.700 0.292 0.000 0.923 447 Y N 2.655 123.105 120.300 0.251 0.000 2.421 447 Y HA 0.477 5.029 4.550 0.002 0.000 0.339 447 Y C -2.793 173.029 175.900 -0.131 0.000 0.996 447 Y CA -2.731 55.370 58.100 0.003 0.000 1.046 447 Y CB 1.981 40.507 38.460 0.109 0.000 1.226 447 Y HN 0.271 nan 8.280 nan 0.000 0.445 448 P HA 0.219 nan 4.420 nan 0.000 0.282 448 P C -1.316 175.505 177.300 -0.798 0.000 1.249 448 P CA 0.118 62.413 63.100 -1.343 0.000 0.806 448 P CB 0.922 31.517 31.700 -1.841 0.000 0.984 449 W N 1.882 122.779 121.300 -0.672 0.000 3.167 449 W HA 0.426 5.087 4.660 0.002 0.000 0.324 449 W C -1.126 175.252 176.519 -0.234 0.000 1.230 449 W CA -1.203 55.934 57.345 -0.345 0.000 1.184 449 W CB 0.620 30.042 29.460 -0.063 0.000 1.414 449 W HN 0.204 nan 8.180 nan 0.000 0.551 450 R N 2.957 123.344 120.500 -0.188 0.000 2.608 450 R HA 0.106 4.447 4.340 0.002 0.000 0.277 450 R C -0.118 175.942 176.300 -0.400 0.000 1.341 450 R CA 0.126 56.057 56.100 -0.282 0.000 1.199 450 R CB 0.128 30.355 30.300 -0.123 0.000 1.156 450 R HN 0.530 nan 8.270 nan 0.000 0.558 451 N N 0.905 119.174 118.700 -0.719 0.000 2.833 451 N HA 0.141 4.883 4.740 0.002 0.000 0.168 451 N C 0.564 175.830 175.510 -0.408 0.000 1.383 451 N CA 0.260 52.890 53.050 -0.700 0.000 1.103 451 N CB 0.215 37.899 38.487 -1.337 0.000 1.235 451 N HN 0.358 nan 8.380 nan 0.000 0.437 452 G N -0.443 108.114 108.800 -0.406 0.000 2.580 452 G HA2 0.310 4.271 3.960 0.002 0.000 0.278 452 G HA3 0.310 4.271 3.960 0.002 0.000 0.278 452 G C -1.823 172.937 174.900 -0.233 0.000 1.212 452 G CA -0.767 44.196 45.100 -0.228 0.000 0.939 452 G HN 0.361 nan 8.290 nan 0.000 0.513 453 P HA -0.014 nan 4.420 nan 0.000 0.230 453 P C 0.425 177.658 177.300 -0.111 0.000 1.158 453 P CA 0.998 64.025 63.100 -0.121 0.000 0.769 453 P CB 0.368 32.026 31.700 -0.071 0.000 0.807 454 N N -0.182 118.460 118.700 -0.097 0.000 2.636 454 N HA 0.069 4.810 4.740 0.002 0.000 0.287 454 N C -1.424 174.107 175.510 0.036 0.000 1.817 454 N CA -0.204 52.845 53.050 -0.000 0.000 0.842 454 N CB -0.132 38.420 38.487 0.109 0.000 1.353 454 N HN -0.288 nan 8.380 nan 0.000 0.500 455 D N 0.310 120.587 120.400 -0.204 0.000 2.210 455 D HA 0.326 4.968 4.640 0.002 0.000 0.249 455 D C -0.607 175.612 176.300 -0.135 0.000 1.078 455 D CA 0.303 54.207 54.000 -0.159 0.000 0.875 455 D CB 0.678 41.175 40.800 -0.504 0.000 1.175 455 D HN 0.235 nan 8.370 nan 0.000 0.440 456 W N 1.979 123.395 121.300 0.193 0.000 2.715 456 W HA 0.298 4.959 4.660 0.003 0.000 0.331 456 W C 0.190 176.893 176.519 0.306 0.000 1.031 456 W CA -0.903 56.592 57.345 0.250 0.000 1.237 456 W CB 1.082 30.600 29.460 0.096 0.000 1.378 456 W HN -0.115 nan 8.180 nan 0.000 0.454 457 R N 3.121 123.890 120.500 0.448 0.000 2.491 457 R HA 0.263 4.605 4.340 0.002 0.000 0.283 457 R C -2.169 174.299 176.300 0.279 0.000 1.072 457 R CA -2.318 53.889 56.100 0.177 0.000 1.048 457 R CB -0.245 30.049 30.300 -0.009 0.000 0.983 457 R HN 0.121 nan 8.270 nan 0.000 0.450 458 P HA 0.026 nan 4.420 nan 0.000 0.271 458 P C -0.697 176.819 177.300 0.359 0.000 1.233 458 P CA -0.234 62.996 63.100 0.217 0.000 0.789 458 P CB 0.467 32.239 31.700 0.121 0.000 0.951 459 A N 2.254 125.240 122.820 0.276 0.000 2.520 459 A HA 0.338 4.660 4.320 0.002 0.000 0.245 459 A C 0.362 178.177 177.584 0.385 0.000 1.072 459 A CA 0.529 52.694 52.037 0.213 0.000 0.761 459 A CB -0.767 18.230 19.000 -0.005 0.000 1.004 459 A HN 0.771 nan 8.150 nan 0.000 0.499 460 H N -0.188 118.928 119.070 0.076 0.000 2.990 460 H HA 0.700 5.258 4.556 0.002 0.000 0.336 460 H C -1.813 173.383 175.328 -0.220 0.000 1.306 460 H CA -1.320 54.633 56.048 -0.158 0.000 1.118 460 H CB 1.077 30.589 29.762 -0.416 0.000 1.856 460 H HN 0.451 nan 8.280 nan 0.000 0.538 461 I N 2.083 122.418 120.570 -0.391 0.000 2.466 461 I HA 0.179 4.351 4.170 0.002 0.000 0.289 461 I C -0.202 175.634 176.117 -0.469 0.000 1.026 461 I CA -0.652 60.419 61.300 -0.381 0.000 1.078 461 I CB 1.914 39.789 38.000 -0.208 0.000 1.249 461 I HN 0.442 nan 8.210 nan 0.000 0.429 462 H N 5.726 124.390 119.070 -0.677 0.000 2.610 462 H HA 0.355 4.913 4.556 0.003 0.000 0.336 462 H C -1.169 173.640 175.328 -0.864 0.000 1.087 462 H CA 0.371 55.843 56.048 -0.959 0.000 1.405 462 H CB 1.297 29.904 29.762 -1.926 0.000 1.460 462 H HN 0.292 nan 8.280 nan 0.000 0.538 463 F N 0.010 119.656 119.950 -0.507 0.000 2.563 463 F HA 0.439 4.968 4.527 0.003 0.000 0.316 463 F C 0.551 176.326 175.800 -0.041 0.000 1.076 463 F CA -0.609 57.249 58.000 -0.237 0.000 0.921 463 F CB 2.415 41.351 39.000 -0.108 0.000 1.209 463 F HN 0.544 nan 8.300 nan 0.000 0.462 464 G N 3.160 112.119 108.800 0.266 0.000 2.666 464 G HA2 0.690 4.652 3.960 0.002 0.000 0.303 464 G HA3 0.690 4.652 3.960 0.002 0.000 0.303 464 G C -1.820 173.205 174.900 0.209 0.000 1.412 464 G CA -0.490 44.768 45.100 0.264 0.000 0.979 464 G HN 0.387 nan 8.290 nan 0.000 0.507 465 I N 1.551 122.224 120.570 0.170 0.000 2.498 465 I HA 0.299 4.470 4.170 0.002 0.000 0.290 465 I C 1.214 177.402 176.117 0.119 0.000 1.032 465 I CA -0.671 60.712 61.300 0.139 0.000 1.073 465 I CB 2.214 40.283 38.000 0.115 0.000 1.251 465 I HN 0.537 nan 8.210 nan 0.000 0.426 466 S N 3.600 119.380 115.700 0.134 0.000 2.356 466 S HA 0.430 4.901 4.470 0.002 0.000 0.219 466 S C 1.170 175.832 174.600 0.103 0.000 1.036 466 S CA 0.409 58.701 58.200 0.154 0.000 0.965 466 S CB -0.692 62.684 63.200 0.293 0.000 0.864 466 S HN 1.436 nan 8.310 nan 0.000 0.471 467 G N 1.941 110.804 108.800 0.105 0.000 2.750 467 G HA2 -0.140 3.822 3.960 0.002 0.000 0.228 467 G HA3 -0.140 3.822 3.960 0.002 0.000 0.228 467 G C -2.216 172.720 174.900 0.061 0.000 1.367 467 G CA -0.265 44.877 45.100 0.070 0.000 0.871 467 G HN 0.355 nan 8.290 nan 0.000 0.560 468 P HA 0.137 nan 4.420 nan 0.000 0.225 468 P C 0.930 178.233 177.300 0.004 0.000 1.156 468 P CA 1.900 65.042 63.100 0.071 0.000 0.787 468 P CB 0.113 31.934 31.700 0.202 0.000 0.802 469 S N -1.583 114.039 115.700 -0.129 0.000 2.705 469 S HA 0.353 4.824 4.470 0.002 0.000 0.280 469 S C 0.863 175.360 174.600 -0.171 0.000 1.174 469 S CA -0.790 57.307 58.200 -0.171 0.000 0.823 469 S CB 0.299 63.309 63.200 -0.316 0.000 1.162 469 S HN 0.014 nan 8.310 nan 0.000 0.487 470 I N -1.425 119.070 120.570 -0.124 0.000 3.001 470 I HA 0.245 4.416 4.170 0.002 0.000 0.268 470 I C 1.913 177.953 176.117 -0.128 0.000 1.267 470 I CA 0.993 62.244 61.300 -0.082 0.000 1.472 470 I CB -0.607 37.370 38.000 -0.038 0.000 1.089 470 I HN 0.642 nan 8.210 nan 0.000 0.468 471 A N 1.882 124.554 122.820 -0.245 0.000 2.016 471 A HA -0.090 4.232 4.320 0.002 0.000 0.217 471 A C 2.398 179.822 177.584 -0.267 0.000 1.162 471 A CA 1.786 53.663 52.037 -0.268 0.000 0.662 471 A CB -0.903 17.876 19.000 -0.368 0.000 0.812 471 A HN 0.624 nan 8.150 nan 0.000 0.450 472 T N -2.441 111.917 114.554 -0.326 0.000 3.037 472 T HA 0.122 4.474 4.350 0.002 0.000 0.251 472 T C 0.875 175.538 174.700 -0.063 0.000 1.079 472 T CA 0.469 62.458 62.100 -0.185 0.000 1.067 472 T CB -0.395 68.356 68.868 -0.195 0.000 0.948 472 T HN 0.319 nan 8.240 nan 0.000 0.496 473 K N 1.619 121.989 120.400 -0.050 0.000 2.511 473 K HA 0.294 4.615 4.320 0.002 0.000 0.280 473 K C -0.800 175.815 176.600 0.025 0.000 1.008 473 K CA -0.218 56.077 56.287 0.014 0.000 1.050 473 K CB -0.018 32.498 32.500 0.027 0.000 0.889 473 K HN 0.356 nan 8.250 nan 0.000 0.484 474 L N 5.116 126.375 121.223 0.061 0.000 2.466 474 L HA 0.574 4.916 4.340 0.002 0.000 0.258 474 L C -1.605 175.334 176.870 0.115 0.000 0.973 474 L CA -0.567 54.318 54.840 0.075 0.000 0.826 474 L CB 1.753 43.863 42.059 0.084 0.000 1.372 474 L HN 0.791 nan 8.230 nan 0.000 0.409 475 I N 3.238 123.880 120.570 0.121 0.000 2.465 475 I HA 0.611 4.782 4.170 0.002 0.000 0.291 475 I C -0.239 175.954 176.117 0.127 0.000 1.014 475 I CA -0.193 61.203 61.300 0.160 0.000 1.093 475 I CB 2.088 40.212 38.000 0.207 0.000 1.267 475 I HN 0.696 nan 8.210 nan 0.000 0.431 476 T N 4.624 119.244 114.554 0.109 0.000 2.618 476 T HA 0.498 4.850 4.350 0.002 0.000 0.293 476 T C -1.776 172.876 174.700 -0.079 0.000 1.093 476 T CA -0.450 61.677 62.100 0.045 0.000 1.061 476 T CB 1.896 70.815 68.868 0.085 0.000 1.498 476 T HN 0.601 nan 8.240 nan 0.000 0.494 477 Q N 0.963 120.631 119.800 -0.220 0.000 2.359 477 Q HA 0.579 4.920 4.340 0.002 0.000 0.274 477 Q C -1.406 174.116 176.000 -0.797 0.000 1.074 477 Q CA -0.737 54.734 55.803 -0.553 0.000 0.810 477 Q CB 3.014 31.306 28.738 -0.743 0.000 1.342 477 Q HN 0.649 nan 8.270 nan 0.000 0.427 478 L N 2.023 122.665 121.223 -0.968 0.000 2.309 478 L HA 0.572 4.913 4.340 0.002 0.000 0.282 478 L C -1.671 174.495 176.870 -1.173 0.000 1.036 478 L CA -0.499 53.577 54.840 -1.273 0.000 0.806 478 L CB 0.612 41.806 42.059 -1.441 0.000 1.220 478 L HN 0.615 nan 8.230 nan 0.000 0.429 479 Y N 3.142 123.097 120.300 -0.575 0.000 2.549 479 Y HA 0.534 5.086 4.550 0.003 0.000 0.339 479 Y C -0.681 174.914 175.900 -0.508 0.000 1.053 479 Y CA -0.644 57.236 58.100 -0.366 0.000 1.105 479 Y CB 1.479 39.844 38.460 -0.159 0.000 1.258 479 Y HN 0.360 nan 8.280 nan 0.000 0.478 480 F N 0.357 120.293 119.950 -0.023 0.000 2.420 480 F HA 0.266 4.794 4.527 0.002 0.000 0.342 480 F C 0.501 176.305 175.800 0.007 0.000 1.113 480 F CA -1.183 56.737 58.000 -0.134 0.000 1.059 480 F CB 1.054 39.867 39.000 -0.311 0.000 1.128 480 F HN 0.457 nan 8.300 nan 0.000 0.475 481 E N 1.759 122.097 120.200 0.230 0.000 2.652 481 E HA 0.203 4.555 4.350 0.002 0.000 0.255 481 E C 1.204 177.910 176.600 0.176 0.000 0.952 481 E CA 1.159 57.682 56.400 0.205 0.000 0.947 481 E CB 0.129 29.993 29.700 0.273 0.000 0.912 481 E HN 0.930 nan 8.360 nan 0.000 0.489 482 G N 4.071 112.938 108.800 0.112 0.000 2.179 482 G HA2 -0.305 3.656 3.960 0.002 0.000 0.260 482 G HA3 -0.305 3.656 3.960 0.002 0.000 0.260 482 G C 0.072 175.008 174.900 0.060 0.000 0.977 482 G CA 0.193 45.340 45.100 0.078 0.000 0.641 482 G HN 0.739 nan 8.290 nan 0.000 0.533 483 D N 1.474 121.919 120.400 0.075 0.000 2.412 483 D HA 0.247 4.888 4.640 0.002 0.000 0.257 483 D C 0.098 176.409 176.300 0.018 0.000 1.217 483 D CA -1.179 52.852 54.000 0.052 0.000 0.897 483 D CB 1.180 42.036 40.800 0.093 0.000 1.132 483 D HN 0.232 nan 8.370 nan 0.000 0.493 484 P HA -0.101 nan 4.420 nan 0.000 0.225 484 P C 1.650 178.940 177.300 -0.017 0.000 1.148 484 P CA 0.595 63.688 63.100 -0.012 0.000 0.779 484 P CB 0.324 32.011 31.700 -0.021 0.000 0.780 485 L N -1.110 120.109 121.223 -0.007 0.000 2.291 485 L HA -0.059 4.283 4.340 0.002 0.000 0.214 485 L C 2.629 179.480 176.870 -0.030 0.000 1.120 485 L CA 0.572 55.415 54.840 0.006 0.000 0.799 485 L CB -0.689 41.401 42.059 0.052 0.000 0.925 485 L HN -0.135 nan 8.230 nan 0.000 0.446 486 I N 0.895 121.423 120.570 -0.071 0.000 2.068 486 I HA -0.269 3.902 4.170 0.002 0.000 0.238 486 I C -0.252 175.770 176.117 -0.158 0.000 1.046 486 I CA 1.739 62.933 61.300 -0.176 0.000 1.306 486 I CB -1.834 36.057 38.000 -0.182 0.000 1.023 486 I HN 0.256 nan 8.210 nan 0.000 0.399 487 P HA -0.129 nan 4.420 nan 0.000 0.228 487 P C 1.493 178.763 177.300 -0.051 0.000 1.151 487 P CA 1.586 64.641 63.100 -0.074 0.000 0.770 487 P CB -0.081 31.590 31.700 -0.049 0.000 0.786 488 M N -1.842 117.738 119.600 -0.033 0.000 2.492 488 M HA 0.061 4.542 4.480 0.002 0.000 0.255 488 M C 0.986 177.300 176.300 0.023 0.000 1.139 488 M CA 0.066 55.368 55.300 0.002 0.000 1.096 488 M CB -0.100 32.516 32.600 0.026 0.000 1.360 488 M HN -0.096 nan 8.290 nan 0.000 0.480 489 C N 3.374 122.673 119.300 -0.002 0.000 2.566 489 C HA 0.193 4.654 4.460 0.002 0.000 0.393 489 C C -1.117 173.877 174.990 0.008 0.000 1.309 489 C CA -1.468 57.567 59.018 0.028 0.000 1.801 489 C CB 0.317 28.032 27.740 -0.042 0.000 2.493 489 C HN 0.237 nan 8.230 nan 0.000 0.575 490 P HA -0.076 nan 4.420 nan 0.000 0.220 490 P C 1.343 178.647 177.300 0.006 0.000 1.148 490 P CA 1.507 64.661 63.100 0.090 0.000 0.803 490 P CB 0.044 31.853 31.700 0.182 0.000 0.782 491 I N -1.632 118.865 120.570 -0.122 0.000 2.406 491 I HA -0.141 4.030 4.170 0.002 0.000 0.249 491 I C 2.099 178.099 176.117 -0.194 0.000 1.122 491 I CA 1.009 62.111 61.300 -0.331 0.000 1.431 491 I CB -0.525 37.127 38.000 -0.580 0.000 1.087 491 I HN -0.173 nan 8.210 nan 0.000 0.424 492 V N 1.129 120.923 119.914 -0.200 0.000 2.307 492 V HA -0.248 3.874 4.120 0.002 0.000 0.245 492 V C 2.169 178.176 176.094 -0.144 0.000 1.045 492 V CA 1.747 63.910 62.300 -0.228 0.000 1.024 492 V CB -0.630 30.962 31.823 -0.384 0.000 0.651 492 V HN 0.372 nan 8.190 nan 0.000 0.449 493 K N 1.006 121.344 120.400 -0.104 0.000 2.515 493 K HA -0.084 4.238 4.320 0.002 0.000 0.196 493 K C 2.121 178.701 176.600 -0.033 0.000 1.038 493 K CA 1.195 57.444 56.287 -0.063 0.000 0.967 493 K CB -0.248 32.231 32.500 -0.034 0.000 0.780 493 K HN 0.657 nan 8.250 nan 0.000 0.483 494 S N 0.660 116.346 115.700 -0.024 0.000 2.474 494 S HA -0.054 4.417 4.470 0.002 0.000 0.235 494 S C 0.874 175.467 174.600 -0.012 0.000 0.997 494 S CA 0.357 58.569 58.200 0.020 0.000 0.949 494 S CB -0.341 62.892 63.200 0.056 0.000 0.766 494 S HN 0.157 nan 8.310 nan 0.000 0.517 495 I N 2.031 122.564 120.570 -0.061 0.000 2.301 495 I HA 0.305 4.477 4.170 0.002 0.000 0.292 495 I C 1.401 177.448 176.117 -0.116 0.000 1.046 495 I CA -0.353 60.878 61.300 -0.115 0.000 1.282 495 I CB 1.155 39.046 38.000 -0.181 0.000 1.409 495 I HN 0.223 nan 8.210 nan 0.000 0.484 496 A N 5.407 128.169 122.820 -0.095 0.000 1.969 496 A HA -0.146 4.176 4.320 0.002 0.000 0.218 496 A C 1.123 178.651 177.584 -0.092 0.000 1.169 496 A CA 0.917 52.912 52.037 -0.069 0.000 0.635 496 A CB -0.380 18.603 19.000 -0.028 0.000 0.810 496 A HN 0.808 nan 8.150 nan 0.000 0.445 497 N N 0.289 118.894 118.700 -0.158 0.000 2.414 497 N HA 0.230 4.972 4.740 0.002 0.000 0.256 497 N C -1.865 173.523 175.510 -0.204 0.000 1.029 497 N CA -1.828 51.128 53.050 -0.156 0.000 0.948 497 N CB 1.483 39.882 38.487 -0.147 0.000 1.102 497 N HN -0.018 nan 8.380 nan 0.000 0.496 498 P HA -0.145 nan 4.420 nan 0.000 0.223 498 P C 0.136 177.382 177.300 -0.091 0.000 1.144 498 P CA 1.279 64.323 63.100 -0.093 0.000 0.783 498 P CB 0.313 31.985 31.700 -0.047 0.000 0.771 499 E N -0.013 120.138 120.200 -0.080 0.000 2.158 499 E HA -0.015 4.337 4.350 0.002 0.000 0.191 499 E C 2.236 178.781 176.600 -0.091 0.000 0.982 499 E CA 0.933 57.340 56.400 0.011 0.000 0.823 499 E CB -0.414 29.397 29.700 0.186 0.000 0.766 499 E HN 0.197 nan 8.360 nan 0.000 0.468 500 A N 0.743 123.241 122.820 -0.537 0.000 1.929 500 A HA -0.081 4.241 4.320 0.002 0.000 0.216 500 A C 2.415 179.786 177.584 -0.354 0.000 1.176 500 A CA 0.704 52.208 52.037 -0.888 0.000 0.628 500 A CB -0.428 17.579 19.000 -1.655 0.000 0.816 500 A HN 0.107 nan 8.150 nan 0.000 0.444 501 V N 0.192 119.952 119.914 -0.256 0.000 2.343 501 V HA -0.266 3.855 4.120 0.002 0.000 0.247 501 V C 2.667 178.735 176.094 -0.043 0.000 1.051 501 V CA 1.984 64.203 62.300 -0.136 0.000 1.036 501 V CB -0.719 31.020 31.823 -0.141 0.000 0.654 501 V HN 0.530 nan 8.190 nan 0.000 0.451 502 Q N -0.291 119.492 119.800 -0.028 0.000 2.181 502 Q HA -0.247 4.095 4.340 0.002 0.000 0.205 502 Q C 2.210 178.255 176.000 0.074 0.000 0.980 502 Q CA 1.501 57.322 55.803 0.030 0.000 0.862 502 Q CB -0.345 28.416 28.738 0.038 0.000 0.905 502 Q HN 0.691 nan 8.270 nan 0.000 0.429 503 Q N -0.314 119.532 119.800 0.078 0.000 2.436 503 Q HA 0.007 4.349 4.340 0.002 0.000 0.209 503 Q C 1.542 177.659 176.000 0.194 0.000 0.965 503 Q CA 0.396 56.265 55.803 0.110 0.000 0.910 503 Q CB 0.232 29.044 28.738 0.123 0.000 0.980 503 Q HN 0.361 nan 8.270 nan 0.000 0.491 504 L N 0.082 121.428 121.223 0.205 0.000 2.607 504 L HA 0.225 4.567 4.340 0.002 0.000 0.228 504 L C 0.386 177.376 176.870 0.202 0.000 1.123 504 L CA -0.115 54.899 54.840 0.291 0.000 0.890 504 L CB 0.389 42.595 42.059 0.245 0.000 1.103 504 L HN 0.083 nan 8.230 nan 0.000 0.468 505 I N 0.981 121.661 120.570 0.183 0.000 2.325 505 I HA 0.283 4.454 4.170 0.002 0.000 0.291 505 I C 0.581 176.774 176.117 0.127 0.000 1.019 505 I CA -0.341 61.018 61.300 0.098 0.000 1.302 505 I CB 1.370 39.427 38.000 0.095 0.000 1.401 505 I HN -0.048 nan 8.210 nan 0.000 0.485 506 A N 7.856 130.667 122.820 -0.015 0.000 2.366 506 A HA 0.433 4.755 4.320 0.002 0.000 0.272 506 A C -0.100 177.638 177.584 0.256 0.000 1.135 506 A CA -0.601 51.494 52.037 0.097 0.000 0.804 506 A CB 0.306 19.177 19.000 -0.215 0.000 1.064 506 A HN 0.581 nan 8.150 nan 0.000 0.499 507 K N 2.068 122.634 120.400 0.276 0.000 2.130 507 K HA 0.304 4.625 4.320 0.002 0.000 0.268 507 K C -0.442 176.258 176.600 0.166 0.000 0.983 507 K CA -0.812 55.612 56.287 0.229 0.000 0.893 507 K CB 1.744 34.321 32.500 0.128 0.000 1.066 507 K HN 0.611 nan 8.250 nan 0.000 0.450 508 L N 2.215 123.451 121.223 0.022 0.000 2.540 508 L HA -0.025 4.317 4.340 0.002 0.000 0.276 508 L C -0.148 176.585 176.870 -0.229 0.000 1.212 508 L CA 0.859 55.445 54.840 -0.424 0.000 0.893 508 L CB 0.032 41.955 42.059 -0.227 0.000 1.138 508 L HN 0.505 nan 8.230 nan 0.000 0.491 509 D N 5.010 125.245 120.400 -0.275 0.000 2.412 509 D HA 0.173 4.815 4.640 0.002 0.000 0.276 509 D C 0.865 177.099 176.300 -0.110 0.000 1.196 509 D CA -0.358 53.568 54.000 -0.124 0.000 0.905 509 D CB 0.655 41.416 40.800 -0.063 0.000 1.081 509 D HN 0.518 nan 8.370 nan 0.000 0.502 510 M N 1.087 120.632 119.600 -0.091 0.000 2.202 510 M HA -0.118 4.363 4.480 0.002 0.000 0.262 510 M C 1.186 177.458 176.300 -0.046 0.000 1.063 510 M CA 0.939 56.200 55.300 -0.067 0.000 1.097 510 M CB -0.650 31.919 32.600 -0.052 0.000 1.382 510 M HN 0.367 nan 8.290 nan 0.000 0.413 511 N N 0.302 118.977 118.700 -0.041 0.000 2.396 511 N HA -0.118 4.623 4.740 0.002 0.000 0.180 511 N C 1.024 176.513 175.510 -0.035 0.000 1.028 511 N CA 0.858 53.888 53.050 -0.034 0.000 0.893 511 N CB -0.338 38.131 38.487 -0.030 0.000 0.967 511 N HN 0.379 nan 8.380 nan 0.000 0.440 512 N N 0.394 119.072 118.700 -0.037 0.000 2.236 512 N HA 0.152 4.893 4.740 0.002 0.000 0.196 512 N C -0.301 175.198 175.510 -0.019 0.000 1.114 512 N CA -0.181 52.851 53.050 -0.031 0.000 0.859 512 N CB 0.351 38.820 38.487 -0.029 0.000 0.982 512 N HN 0.142 nan 8.380 nan 0.000 0.493 513 A N 0.198 123.003 122.820 -0.024 0.000 2.386 513 A HA 0.367 4.689 4.320 0.002 0.000 0.248 513 A C -0.203 177.377 177.584 -0.007 0.000 1.082 513 A CA -0.250 51.777 52.037 -0.015 0.000 0.789 513 A CB 0.178 19.160 19.000 -0.030 0.000 1.025 513 A HN 0.222 nan 8.150 nan 0.000 0.490 514 N N 2.033 120.735 118.700 0.003 0.000 2.485 514 N HA 0.395 5.137 4.740 0.002 0.000 0.243 514 N C -2.868 172.644 175.510 0.003 0.000 0.987 514 N CA -1.498 51.555 53.050 0.005 0.000 0.940 514 N CB 1.051 39.546 38.487 0.014 0.000 1.122 514 N HN 0.285 nan 8.380 nan 0.000 0.509 515 P HA -0.004 nan 4.420 nan 0.000 0.265 515 P C 0.411 177.711 177.300 0.001 0.000 1.187 515 P CA 0.140 63.239 63.100 -0.002 0.000 0.766 515 P CB 0.402 32.100 31.700 -0.004 0.000 0.820 516 M N -0.366 119.234 119.600 0.001 0.000 2.762 516 M HA -0.243 4.239 4.480 0.002 0.000 0.190 516 M C 0.292 176.595 176.300 0.004 0.000 0.586 516 M CA 1.359 56.660 55.300 0.002 0.000 0.620 516 M CB -2.350 30.251 32.600 0.002 0.000 2.269 516 M HN 0.515 nan 8.290 nan 0.000 0.563 517 D N -0.641 119.763 120.400 0.007 0.000 3.018 517 D HA 0.258 4.900 4.640 0.002 0.000 0.198 517 D C 0.077 176.387 176.300 0.016 0.000 1.474 517 D CA 1.543 55.550 54.000 0.011 0.000 1.429 517 D CB 0.749 41.557 40.800 0.014 0.000 1.289 517 D HN 0.586 nan 8.370 nan 0.000 0.310 518 C N 0.642 119.954 119.300 0.020 0.000 3.170 518 C HA 0.789 5.250 4.460 0.002 0.000 0.319 518 C C -0.160 174.846 174.990 0.028 0.000 1.260 518 C CA -1.296 57.741 59.018 0.031 0.000 1.374 518 C CB 0.324 28.093 27.740 0.048 0.000 1.739 518 C HN 0.333 nan 8.230 nan 0.000 0.479 519 L N 1.756 123.002 121.223 0.039 0.000 2.469 519 L HA 0.805 5.146 4.340 0.002 0.000 0.253 519 L C 0.645 177.539 176.870 0.040 0.000 1.143 519 L CA -0.072 54.776 54.840 0.013 0.000 0.804 519 L CB 1.246 43.312 42.059 0.013 0.000 1.214 519 L HN 1.101 nan 8.230 nan 0.000 0.476 520 A N 0.327 123.118 122.820 -0.048 0.000 2.515 520 A HA 0.723 5.045 4.320 0.002 0.000 0.298 520 A C -1.927 175.564 177.584 -0.155 0.000 1.059 520 A CA -0.354 51.693 52.037 0.016 0.000 0.698 520 A CB 1.219 20.227 19.000 0.014 0.000 1.289 520 A HN 0.488 nan 8.150 nan 0.000 0.404 521 Y N 0.034 120.417 120.300 0.138 0.000 2.462 521 Y HA 0.694 5.245 4.550 0.002 0.000 0.346 521 Y C 0.293 176.267 175.900 0.123 0.000 0.976 521 Y CA -0.428 57.755 58.100 0.139 0.000 1.044 521 Y CB 2.243 40.810 38.460 0.178 0.000 1.230 521 Y HN 0.799 nan 8.280 nan 0.000 0.455 522 R N 2.711 123.354 120.500 0.238 0.000 2.387 522 R HA 0.584 4.925 4.340 0.002 0.000 0.314 522 R C -2.289 174.175 176.300 0.274 0.000 0.958 522 R CA -0.446 55.764 56.100 0.183 0.000 0.846 522 R CB 0.551 30.912 30.300 0.101 0.000 1.147 522 R HN 0.543 nan 8.270 nan 0.000 0.447 523 F N 4.280 124.267 119.950 0.061 0.000 2.659 523 F HA 0.407 4.935 4.527 0.002 0.000 0.342 523 F C -1.340 174.505 175.800 0.076 0.000 1.168 523 F CA -1.061 56.955 58.000 0.028 0.000 1.003 523 F CB 1.228 40.202 39.000 -0.044 0.000 1.267 523 F HN 0.585 nan 8.300 nan 0.000 0.463 524 D N 5.925 126.115 120.400 -0.351 0.000 2.253 524 D HA 0.521 5.162 4.640 0.002 0.000 0.249 524 D C -0.269 175.695 176.300 -0.559 0.000 1.049 524 D CA 0.188 54.015 54.000 -0.288 0.000 0.929 524 D CB 2.191 42.901 40.800 -0.150 0.000 1.176 524 D HN 0.408 nan 8.370 nan 0.000 0.437 525 I N 0.711 121.084 120.570 -0.328 0.000 2.545 525 I HA 0.284 4.455 4.170 0.002 0.000 0.292 525 I C -0.674 175.359 176.117 -0.141 0.000 1.040 525 I CA -0.957 60.158 61.300 -0.308 0.000 1.068 525 I CB 2.242 40.100 38.000 -0.236 0.000 1.251 525 I HN -0.091 nan 8.210 nan 0.000 0.424 526 V N 6.665 126.519 119.914 -0.099 0.000 2.409 526 V HA 0.468 4.590 4.120 0.002 0.000 0.291 526 V C 0.031 176.128 176.094 0.004 0.000 1.020 526 V CA -0.541 61.734 62.300 -0.043 0.000 0.848 526 V CB 1.542 33.335 31.823 -0.049 0.000 0.990 526 V HN 0.478 nan 8.190 nan 0.000 0.430 527 L N 3.825 125.061 121.223 0.023 0.000 2.358 527 L HA 0.618 4.959 4.340 0.002 0.000 0.268 527 L C 0.677 177.591 176.870 0.074 0.000 1.032 527 L CA -1.023 53.852 54.840 0.057 0.000 0.805 527 L CB 1.124 43.222 42.059 0.065 0.000 1.253 527 L HN 0.549 nan 8.230 nan 0.000 0.452 528 R N 0.435 120.997 120.500 0.104 0.000 2.638 528 R HA 0.078 4.419 4.340 0.002 0.000 0.268 528 R C 0.323 176.751 176.300 0.212 0.000 1.006 528 R CA 0.044 56.229 56.100 0.142 0.000 1.088 528 R CB -0.059 30.357 30.300 0.192 0.000 0.950 528 R HN 0.810 nan 8.270 nan 0.000 0.419 529 G N 1.612 110.464 108.800 0.087 0.000 2.398 529 G HA2 0.029 3.990 3.960 0.002 0.000 0.246 529 G HA3 0.029 3.990 3.960 0.002 0.000 0.246 529 G C -0.644 174.411 174.900 0.258 0.000 1.289 529 G CA -0.348 44.796 45.100 0.074 0.000 0.869 529 G HN 0.557 nan 8.290 nan 0.000 0.543 530 Q N 0.761 120.715 119.800 0.258 0.000 2.316 530 Q HA 0.585 4.927 4.340 0.002 0.000 0.264 530 Q C 0.091 176.001 176.000 -0.151 0.000 0.987 530 Q CA -0.928 54.753 55.803 -0.202 0.000 0.852 530 Q CB 1.174 29.802 28.738 -0.183 0.000 1.287 530 Q HN 0.779 nan 8.270 nan 0.000 0.448 531 R N 0.032 120.357 120.500 -0.291 0.000 2.799 531 R HA 0.748 5.090 4.340 0.002 0.000 0.270 531 R C -1.288 174.835 176.300 -0.294 0.000 1.010 531 R CA -0.836 55.086 56.100 -0.297 0.000 0.916 531 R CB 0.757 30.922 30.300 -0.225 0.000 1.228 531 R HN 0.412 nan 8.270 nan 0.000 0.469 532 K N 0.520 120.765 120.400 -0.258 0.000 2.126 532 K HA 0.301 4.622 4.320 0.002 0.000 0.257 532 K C 0.270 176.703 176.600 -0.278 0.000 1.007 532 K CA 0.006 56.160 56.287 -0.222 0.000 0.928 532 K CB 0.232 32.633 32.500 -0.166 0.000 1.013 532 K HN 0.773 nan 8.250 nan 0.000 0.473 533 T N -0.313 114.102 114.554 -0.231 0.000 2.860 533 T HA 0.491 4.842 4.350 0.002 0.000 0.299 533 T C 0.037 174.604 174.700 -0.222 0.000 1.045 533 T CA 0.162 62.112 62.100 -0.249 0.000 1.071 533 T CB 0.135 68.928 68.868 -0.125 0.000 0.985 533 T HN 1.115 nan 8.240 nan 0.000 0.537 534 H N -1.453 117.587 119.070 -0.050 0.000 3.038 534 H HA 0.423 4.980 4.556 0.002 0.000 0.362 534 H C -0.364 174.981 175.328 0.028 0.000 1.167 534 H CA -2.618 53.350 56.048 -0.133 0.000 1.197 534 H CB -0.328 29.374 29.762 -0.100 0.000 1.840 534 H HN 0.581 nan 8.280 nan 0.000 0.540 535 F N -0.819 119.231 119.950 0.165 0.000 3.105 535 F HA -0.283 4.245 4.527 0.002 0.000 0.280 535 F C 0.656 176.503 175.800 0.079 0.000 0.894 535 F CA 1.299 59.348 58.000 0.082 0.000 0.992 535 F CB -1.666 37.349 39.000 0.025 0.000 1.047 535 F HN 0.686 nan 8.300 nan 0.000 0.607 536 E N 0.000 120.299 120.200 0.165 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.467 56.400 0.112 0.000 0.976 536 E CB 0.000 29.735 29.700 0.059 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440