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 3pcn_1_R 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 63.097 63.100 -0.004 0.000 0.800 301 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 302 A N -0.538 122.280 122.820 -0.003 0.000 2.332 302 A HA 0.657 4.978 4.320 0.002 0.000 0.258 302 A C 0.141 177.728 177.584 0.006 0.000 1.087 302 A CA 0.720 52.758 52.037 0.002 0.000 0.802 302 A CB -0.202 18.799 19.000 0.002 0.000 1.042 302 A HN 0.963 nan 8.150 nan 0.000 0.489 303 Q N 0.137 119.943 119.800 0.010 0.000 2.397 303 Q HA 0.516 4.858 4.340 0.002 0.000 0.275 303 Q C -0.958 175.050 176.000 0.013 0.000 1.090 303 Q CA -0.312 55.496 55.803 0.007 0.000 0.809 303 Q CB 1.292 30.030 28.738 -0.001 0.000 1.362 303 Q HN 0.877 nan 8.270 nan 0.000 0.431 304 D N 0.862 121.268 120.400 0.011 0.000 2.455 304 D HA 0.127 4.768 4.640 0.002 0.000 0.234 304 D C 0.305 176.598 176.300 -0.011 0.000 1.224 304 D CA 0.297 54.304 54.000 0.012 0.000 0.999 304 D CB 0.117 40.925 40.800 0.014 0.000 1.072 304 D HN 0.627 nan 8.370 nan 0.000 0.514 305 N N 0.467 119.154 118.700 -0.022 0.000 2.181 305 N HA 0.092 4.834 4.740 0.002 0.000 0.207 305 N C -0.375 175.072 175.510 -0.104 0.000 1.182 305 N CA -0.438 52.579 53.050 -0.056 0.000 0.893 305 N CB 0.715 39.173 38.487 -0.048 0.000 1.032 305 N HN 0.005 nan 8.380 nan 0.000 0.513 306 S N -0.164 115.463 115.700 -0.122 0.000 2.689 306 S HA 0.649 5.121 4.470 0.002 0.000 0.306 306 S C -0.757 173.671 174.600 -0.287 0.000 1.104 306 S CA -0.817 57.218 58.200 -0.275 0.000 0.973 306 S CB 1.796 64.740 63.200 -0.428 0.000 1.121 306 S HN 0.056 nan 8.310 nan 0.000 0.523 307 R N 0.437 120.669 120.500 -0.448 0.000 2.725 307 R HA 0.529 4.871 4.340 0.002 0.000 0.277 307 R C -1.829 174.177 176.300 -0.489 0.000 0.987 307 R CA -0.438 55.492 56.100 -0.284 0.000 0.901 307 R CB 1.173 31.368 30.300 -0.175 0.000 1.207 307 R HN 0.533 nan 8.270 nan 0.000 0.463 308 F N 0.250 120.216 119.950 0.028 0.000 2.508 308 F HA 0.354 4.882 4.527 0.002 0.000 0.325 308 F C 0.630 176.460 175.800 0.050 0.000 1.090 308 F CA -1.082 56.949 58.000 0.052 0.000 0.945 308 F CB 1.616 40.643 39.000 0.045 0.000 1.156 308 F HN 0.013 nan 8.300 nan 0.000 0.463 309 V N 4.895 124.937 119.914 0.213 0.000 2.617 309 V HA -0.071 4.050 4.120 0.002 0.000 0.304 309 V C 0.701 176.864 176.094 0.114 0.000 1.040 309 V CA -0.347 62.022 62.300 0.115 0.000 1.149 309 V CB -0.376 31.465 31.823 0.031 0.000 0.914 309 V HN 0.367 nan 8.190 nan 0.000 0.487 310 I N 5.135 125.756 120.570 0.086 0.000 2.880 310 I HA 0.014 4.185 4.170 0.002 0.000 0.296 310 I C 1.154 177.318 176.117 0.078 0.000 1.220 310 I CA 0.540 61.889 61.300 0.080 0.000 1.435 310 I CB -0.336 37.702 38.000 0.063 0.000 1.339 310 I HN 0.648 nan 8.210 nan 0.000 0.583 311 R N 3.170 123.727 120.500 0.096 0.000 2.594 311 R HA 0.074 4.415 4.340 0.002 0.000 0.272 311 R C -0.231 176.154 176.300 0.142 0.000 1.074 311 R CA -0.466 55.718 56.100 0.141 0.000 1.105 311 R CB 0.452 30.843 30.300 0.151 0.000 1.008 311 R HN 0.481 nan 8.270 nan 0.000 0.472 312 D N 1.805 122.314 120.400 0.181 0.000 2.443 312 D HA 0.092 4.733 4.640 0.002 0.000 0.221 312 D C 0.309 176.780 176.300 0.285 0.000 1.097 312 D CA -0.257 53.840 54.000 0.162 0.000 0.865 312 D CB 0.669 41.511 40.800 0.070 0.000 1.034 312 D HN 0.321 nan 8.370 nan 0.000 0.511 313 R N 2.599 123.232 120.500 0.221 0.000 2.328 313 R HA 0.127 4.469 4.340 0.002 0.000 0.200 313 R C 0.793 177.205 176.300 0.186 0.000 0.983 313 R CA 0.102 56.332 56.100 0.216 0.000 1.062 313 R CB 0.303 30.685 30.300 0.136 0.000 0.956 313 R HN 0.329 nan 8.270 nan 0.000 0.479 314 N N -0.655 118.159 118.700 0.189 0.000 2.322 314 N HA -0.076 4.665 4.740 0.002 0.000 0.181 314 N C 0.847 176.470 175.510 0.190 0.000 1.088 314 N CA 0.320 53.463 53.050 0.155 0.000 0.885 314 N CB 0.257 38.821 38.487 0.128 0.000 1.013 314 N HN 0.372 nan 8.380 nan 0.000 0.472 315 W N 1.963 123.265 121.300 0.004 0.000 2.488 315 W HA 0.003 4.663 4.660 0.000 0.000 0.304 315 W C 0.380 176.848 176.519 -0.087 0.000 1.175 315 W CA 0.772 58.072 57.345 -0.075 0.000 1.365 315 W CB -0.173 29.195 29.460 -0.153 0.000 1.131 315 W HN -0.011 nan 8.180 nan 0.000 0.520 316 H N 1.414 120.568 119.070 0.139 0.000 2.679 316 H HA 0.098 4.655 4.556 0.003 0.000 0.369 316 H C -1.765 173.562 175.328 -0.002 0.000 1.178 316 H CA -0.837 55.233 56.048 0.036 0.000 1.419 316 H CB -0.045 29.779 29.762 0.103 0.000 1.458 316 H HN -0.094 nan 8.280 nan 0.000 0.605 317 P HA 0.026 nan 4.420 nan 0.000 0.271 317 P C -0.052 177.307 177.300 0.099 0.000 1.218 317 P CA -0.366 62.779 63.100 0.076 0.000 0.780 317 P CB 1.199 32.945 31.700 0.076 0.000 0.901 318 K N 1.377 121.823 120.400 0.077 0.000 2.120 318 K HA 0.289 4.611 4.320 0.002 0.000 0.245 318 K C 1.540 178.180 176.600 0.067 0.000 1.024 318 K CA -0.365 55.964 56.287 0.070 0.000 0.906 318 K CB 0.218 32.751 32.500 0.056 0.000 1.051 318 K HN 0.442 nan 8.250 nan 0.000 0.491 319 A N 1.004 123.854 122.820 0.051 0.000 1.873 319 A HA -0.104 4.218 4.320 0.002 0.000 0.215 319 A C 0.864 178.468 177.584 0.032 0.000 1.186 319 A CA 1.086 53.147 52.037 0.040 0.000 0.616 319 A CB -0.194 18.821 19.000 0.025 0.000 0.823 319 A HN 0.426 nan 8.150 nan 0.000 0.442 320 L N 1.841 123.081 121.223 0.029 0.000 2.272 320 L HA 0.446 4.788 4.340 0.002 0.000 0.284 320 L C -0.118 176.775 176.870 0.037 0.000 1.045 320 L CA 0.493 55.346 54.840 0.020 0.000 0.842 320 L CB 0.834 42.900 42.059 0.011 0.000 1.224 320 L HN 0.218 nan 8.230 nan 0.000 0.430 321 T N 2.342 116.928 114.554 0.054 0.000 3.241 321 T HA 0.410 4.761 4.350 0.002 0.000 0.387 321 T C -1.931 172.822 174.700 0.089 0.000 1.451 321 T CA -1.668 60.482 62.100 0.084 0.000 1.363 321 T CB 0.879 69.825 68.868 0.130 0.000 1.074 321 T HN 0.353 nan 8.240 nan 0.000 0.598 322 P HA -0.161 nan 4.420 nan 0.000 0.218 322 P C 1.035 178.370 177.300 0.058 0.000 1.147 322 P CA 1.167 64.289 63.100 0.038 0.000 0.827 322 P CB 0.129 31.841 31.700 0.020 0.000 0.778 323 D N -2.743 117.709 120.400 0.086 0.000 2.219 323 D HA -0.130 4.512 4.640 0.002 0.000 0.205 323 D C 0.525 176.930 176.300 0.175 0.000 0.970 323 D CA 0.855 54.910 54.000 0.092 0.000 0.851 323 D CB -0.486 40.358 40.800 0.073 0.000 0.943 323 D HN 0.225 nan 8.370 nan 0.000 0.488 324 Y N 2.415 122.755 120.300 0.067 0.000 2.751 324 Y HA 0.190 4.741 4.550 0.002 0.000 0.333 324 Y C 1.075 177.030 175.900 0.091 0.000 1.122 324 Y CA -1.183 57.000 58.100 0.139 0.000 1.367 324 Y CB -0.375 38.181 38.460 0.161 0.000 1.242 324 Y HN -0.251 nan 8.280 nan 0.000 0.505 325 K N 1.259 121.730 120.400 0.117 0.000 2.097 325 K HA -0.238 4.083 4.320 0.002 0.000 0.214 325 K C 1.595 178.123 176.600 -0.120 0.000 1.052 325 K CA 2.510 58.786 56.287 -0.017 0.000 0.932 325 K CB -0.148 32.340 32.500 -0.019 0.000 0.716 325 K HN 0.530 nan 8.250 nan 0.000 0.455 326 T N 0.789 115.215 114.554 -0.214 0.000 2.803 326 T HA -0.151 4.200 4.350 0.002 0.000 0.269 326 T C 2.049 176.543 174.700 -0.342 0.000 1.052 326 T CA 1.628 63.568 62.100 -0.267 0.000 1.136 326 T CB -0.324 68.402 68.868 -0.238 0.000 0.864 326 T HN 0.440 nan 8.240 nan 0.000 0.467 327 S N 1.190 116.578 115.700 -0.520 0.000 2.469 327 S HA -0.036 4.436 4.470 0.002 0.000 0.238 327 S C 1.962 176.475 174.600 -0.144 0.000 0.998 327 S CA 0.460 58.473 58.200 -0.312 0.000 0.957 327 S CB -0.844 62.200 63.200 -0.259 0.000 0.764 327 S HN 0.521 nan 8.310 nan 0.000 0.514 328 I N 1.982 122.480 120.570 -0.120 0.000 2.099 328 I HA -0.150 4.022 4.170 0.002 0.000 0.239 328 I C 2.895 178.981 176.117 -0.052 0.000 1.066 328 I CA 1.577 62.838 61.300 -0.064 0.000 1.324 328 I CB -0.519 37.453 38.000 -0.048 0.000 1.037 328 I HN 0.473 nan 8.210 nan 0.000 0.401 329 A N 0.031 122.816 122.820 -0.058 0.000 2.251 329 A HA 0.101 4.422 4.320 0.002 0.000 0.209 329 A C 1.661 179.219 177.584 -0.043 0.000 1.187 329 A CA 0.278 52.290 52.037 -0.042 0.000 0.823 329 A CB -0.236 18.742 19.000 -0.036 0.000 0.846 329 A HN 0.340 nan 8.150 nan 0.000 0.486 330 R N 0.581 121.046 120.500 -0.058 0.000 2.700 330 R HA 0.192 4.533 4.340 0.002 0.000 0.377 330 R C -0.751 175.527 176.300 -0.037 0.000 1.130 330 R CA 0.332 56.404 56.100 -0.048 0.000 1.055 330 R CB 0.426 30.689 30.300 -0.061 0.000 1.387 330 R HN 0.440 nan 8.270 nan 0.000 0.580 331 S N 0.219 115.902 115.700 -0.029 0.000 2.557 331 S HA 0.546 5.018 4.470 0.002 0.000 0.291 331 S C -2.565 172.031 174.600 -0.007 0.000 1.116 331 S CA -1.700 56.492 58.200 -0.014 0.000 0.992 331 S CB 2.156 65.348 63.200 -0.014 0.000 1.028 331 S HN -0.070 nan 8.310 nan 0.000 0.484 332 P HA 0.347 nan 4.420 nan 0.000 0.271 332 P C 0.165 177.467 177.300 0.003 0.000 1.218 332 P CA -0.569 62.532 63.100 0.001 0.000 0.780 332 P CB 0.627 32.329 31.700 0.004 0.000 0.901 333 R N 0.159 120.660 120.500 0.002 0.000 2.265 333 R HA 0.120 4.462 4.340 0.002 0.000 0.194 333 R C 0.731 177.035 176.300 0.006 0.000 0.931 333 R CA 0.394 56.496 56.100 0.004 0.000 1.032 333 R CB 0.163 30.463 30.300 0.001 0.000 0.980 333 R HN 0.580 nan 8.270 nan 0.000 0.497 334 Q N 0.333 120.137 119.800 0.007 0.000 2.256 334 Q HA 0.442 4.783 4.340 0.002 0.000 0.232 334 Q C -0.282 175.724 176.000 0.011 0.000 0.965 334 Q CA -0.337 55.471 55.803 0.008 0.000 0.908 334 Q CB 1.215 29.958 28.738 0.007 0.000 1.209 334 Q HN 0.051 nan 8.270 nan 0.000 0.489 335 A N 1.422 124.249 122.820 0.013 0.000 2.351 335 A HA 0.391 4.712 4.320 0.002 0.000 0.257 335 A C 0.065 177.659 177.584 0.016 0.000 1.087 335 A CA -0.463 51.584 52.037 0.016 0.000 0.798 335 A CB 0.165 19.175 19.000 0.017 0.000 1.033 335 A HN 0.664 nan 8.150 nan 0.000 0.488 336 L N 1.248 122.482 121.223 0.018 0.000 2.467 336 L HA 0.191 4.532 4.340 0.002 0.000 0.270 336 L C -0.281 176.599 176.870 0.018 0.000 1.205 336 L CA -0.365 54.485 54.840 0.017 0.000 0.828 336 L CB 0.762 42.833 42.059 0.019 0.000 1.101 336 L HN 0.414 nan 8.230 nan 0.000 0.479 337 V N 1.971 121.895 119.914 0.016 0.000 2.364 337 V HA 0.157 4.278 4.120 0.002 0.000 0.272 337 V C 0.317 176.423 176.094 0.020 0.000 1.036 337 V CA -0.394 61.916 62.300 0.017 0.000 0.880 337 V CB 1.237 33.069 31.823 0.015 0.000 0.991 337 V HN 0.765 nan 8.190 nan 0.000 0.460 338 S N 6.398 122.112 115.700 0.023 0.000 2.548 338 S HA 0.663 5.134 4.470 0.002 0.000 0.277 338 S C -0.116 174.500 174.600 0.026 0.000 1.315 338 S CA -0.293 57.923 58.200 0.027 0.000 1.050 338 S CB 0.462 63.680 63.200 0.030 0.000 0.918 338 S HN 0.702 nan 8.310 nan 0.000 0.497 339 I N 0.352 120.940 120.570 0.029 0.000 2.865 339 I HA 0.667 4.838 4.170 0.002 0.000 0.302 339 I C -2.569 173.569 176.117 0.035 0.000 1.140 339 I CA -2.623 58.694 61.300 0.029 0.000 1.021 339 I CB 1.576 39.591 38.000 0.025 0.000 1.233 339 I HN 0.347 nan 8.210 nan 0.000 0.427 340 P HA 0.194 nan 4.420 nan 0.000 0.272 340 P C -1.133 176.193 177.300 0.044 0.000 1.223 340 P CA -0.117 63.006 63.100 0.039 0.000 0.784 340 P CB 0.688 32.408 31.700 0.034 0.000 0.923 341 Q N 0.537 120.369 119.800 0.054 0.000 2.327 341 Q HA 0.404 4.746 4.340 0.002 0.000 0.254 341 Q C 0.401 176.433 176.000 0.053 0.000 0.952 341 Q CA -0.060 55.784 55.803 0.068 0.000 0.884 341 Q CB 0.833 29.634 28.738 0.104 0.000 1.224 341 Q HN 0.648 nan 8.270 nan 0.000 0.422 342 S N 0.967 116.699 115.700 0.053 0.000 2.732 342 S HA 0.370 4.841 4.470 0.002 0.000 0.293 342 S C 0.552 175.181 174.600 0.048 0.000 1.159 342 S CA -0.932 57.292 58.200 0.041 0.000 0.847 342 S CB 0.586 63.804 63.200 0.030 0.000 1.169 342 S HN 0.789 nan 8.310 nan 0.000 0.501 343 I N 1.289 121.881 120.570 0.037 0.000 2.423 343 I HA -0.150 4.021 4.170 0.002 0.000 0.254 343 I C 1.896 178.034 176.117 0.035 0.000 1.151 343 I CA 1.475 62.797 61.300 0.038 0.000 1.421 343 I CB -0.383 37.631 38.000 0.024 0.000 1.079 343 I HN 0.743 nan 8.210 nan 0.000 0.431 344 S N 0.730 116.447 115.700 0.029 0.000 2.368 344 S HA -0.195 4.276 4.470 0.002 0.000 0.225 344 S C 1.628 176.242 174.600 0.022 0.000 1.030 344 S CA 1.777 59.990 58.200 0.021 0.000 0.999 344 S CB -0.124 63.087 63.200 0.017 0.000 0.844 344 S HN 0.546 nan 8.310 nan 0.000 0.459 345 E N 0.080 120.301 120.200 0.035 0.000 2.340 345 E HA 0.035 4.387 4.350 0.002 0.000 0.194 345 E C 1.998 178.630 176.600 0.053 0.000 0.996 345 E CA 0.942 57.361 56.400 0.032 0.000 0.869 345 E CB -0.111 29.614 29.700 0.042 0.000 0.835 345 E HN 0.598 nan 8.360 nan 0.000 0.493 346 T N -1.740 112.886 114.554 0.120 0.000 3.107 346 T HA 0.085 4.436 4.350 0.002 0.000 0.249 346 T C 0.799 175.624 174.700 0.207 0.000 1.096 346 T CA 0.212 62.473 62.100 0.268 0.000 1.012 346 T CB -0.329 68.717 68.868 0.297 0.000 0.977 346 T HN 0.118 nan 8.240 nan 0.000 0.527 347 T N -1.873 112.734 114.554 0.088 0.000 2.942 347 T HA 0.805 5.157 4.350 0.002 0.000 0.289 347 T C -0.028 174.677 174.700 0.008 0.000 1.044 347 T CA -0.481 61.652 62.100 0.054 0.000 1.023 347 T CB 1.932 70.819 68.868 0.032 0.000 1.123 347 T HN 0.522 nan 8.240 nan 0.000 0.512 348 G N 0.606 109.401 108.800 -0.008 0.000 2.576 348 G HA2 0.644 4.605 3.960 0.002 0.000 0.290 348 G HA3 0.644 4.605 3.960 0.002 0.000 0.290 348 G C -3.119 171.730 174.900 -0.084 0.000 1.442 348 G CA -1.139 43.941 45.100 -0.034 0.000 0.792 348 G HN 0.795 nan 8.290 nan 0.000 0.491 349 P HA 0.246 nan 4.420 nan 0.000 0.272 349 P C -1.054 175.982 177.300 -0.440 0.000 1.230 349 P CA -0.465 62.408 63.100 -0.379 0.000 0.788 349 P CB 1.127 32.430 31.700 -0.660 0.000 0.949 350 N N 1.455 119.870 118.700 -0.475 0.000 2.442 350 N HA 0.178 4.919 4.740 0.002 0.000 0.274 350 N C -0.787 174.500 175.510 -0.371 0.000 1.002 350 N CA -0.427 52.453 53.050 -0.282 0.000 0.910 350 N CB 0.629 39.044 38.487 -0.120 0.000 1.244 350 N HN 0.131 nan 8.380 nan 0.000 0.492 351 F N 1.667 121.638 119.950 0.036 0.000 2.663 351 F HA 0.229 4.757 4.527 0.002 0.000 0.299 351 F C 2.091 177.921 175.800 0.050 0.000 1.143 351 F CA -0.282 57.748 58.000 0.050 0.000 1.387 351 F CB 0.201 39.274 39.000 0.121 0.000 1.019 351 F HN 0.425 nan 8.300 nan 0.000 0.523 352 S N -0.632 115.091 115.700 0.038 0.000 2.387 352 S HA -0.244 4.228 4.470 0.002 0.000 0.230 352 S C 1.325 175.796 174.600 -0.215 0.000 1.035 352 S CA 1.564 59.693 58.200 -0.118 0.000 1.014 352 S CB -0.455 62.548 63.200 -0.329 0.000 0.836 352 S HN 0.581 nan 8.310 nan 0.000 0.466 353 H N -0.557 118.567 119.070 0.090 0.000 2.517 353 H HA 0.347 4.904 4.556 0.002 0.000 0.282 353 H C -0.022 175.293 175.328 -0.021 0.000 1.023 353 H CA -0.618 55.453 56.048 0.039 0.000 1.169 353 H CB 0.109 29.879 29.762 0.013 0.000 1.454 353 H HN 0.156 nan 8.280 nan 0.000 0.556 354 L N 1.322 122.535 121.223 -0.016 0.000 2.456 354 L HA 0.239 4.580 4.340 0.002 0.000 0.272 354 L C 0.913 177.510 176.870 -0.455 0.000 1.189 354 L CA 0.027 54.697 54.840 -0.285 0.000 0.846 354 L CB 0.681 42.495 42.059 -0.409 0.000 1.111 354 L HN 0.171 nan 8.230 nan 0.000 0.475 355 G N 4.731 113.330 108.800 -0.336 0.000 2.639 355 G HA2 0.334 4.295 3.960 0.002 0.000 0.312 355 G HA3 0.334 4.295 3.960 0.002 0.000 0.312 355 G C -0.714 174.049 174.900 -0.229 0.000 0.911 355 G CA -0.379 44.607 45.100 -0.191 0.000 1.410 355 G HN 0.412 nan 8.290 nan 0.000 0.469 356 F N 1.737 121.714 119.950 0.046 0.000 2.410 356 F HA 0.462 4.991 4.527 0.002 0.000 0.348 356 F C 1.304 177.124 175.800 0.032 0.000 1.106 356 F CA -0.465 57.560 58.000 0.041 0.000 1.163 356 F CB 1.342 40.365 39.000 0.039 0.000 1.129 356 F HN 0.466 nan 8.300 nan 0.000 0.516 357 G N 0.937 109.871 108.800 0.224 0.000 2.606 357 G HA2 0.368 4.329 3.960 0.002 0.000 0.252 357 G HA3 0.368 4.329 3.960 0.002 0.000 0.252 357 G C 0.779 175.752 174.900 0.122 0.000 1.206 357 G CA -0.164 45.007 45.100 0.120 0.000 0.861 357 G HN 0.913 nan 8.290 nan 0.000 0.561 358 A N 0.045 122.860 122.820 -0.008 0.000 2.067 358 A HA -0.013 4.308 4.320 0.002 0.000 0.219 358 A C 1.481 179.083 177.584 0.031 0.000 1.158 358 A CA 1.210 53.201 52.037 -0.076 0.000 0.661 358 A CB -0.227 18.586 19.000 -0.312 0.000 0.801 358 A HN 0.617 nan 8.150 nan 0.000 0.452 359 H N -0.929 118.250 119.070 0.181 0.000 2.512 359 H HA 0.154 4.712 4.556 0.002 0.000 0.276 359 H C 0.300 175.736 175.328 0.180 0.000 1.126 359 H CA -0.391 55.744 56.048 0.146 0.000 1.060 359 H CB 0.022 29.828 29.762 0.072 0.000 1.646 359 H HN 0.371 nan 8.280 nan 0.000 0.571 360 D N 0.315 120.945 120.400 0.383 0.000 2.158 360 D HA -0.161 4.480 4.640 0.002 0.000 0.197 360 D C 1.642 178.178 176.300 0.392 0.000 0.995 360 D CA 1.465 55.671 54.000 0.344 0.000 0.846 360 D CB -0.099 40.904 40.800 0.339 0.000 0.941 360 D HN 0.770 nan 8.370 nan 0.000 0.456 361 H N -2.467 116.737 119.070 0.225 0.000 2.520 361 H HA 0.294 4.851 4.556 0.002 0.000 0.284 361 H C -0.412 175.115 175.328 0.332 0.000 1.037 361 H CA -0.438 55.816 56.048 0.343 0.000 1.168 361 H CB 0.300 30.101 29.762 0.066 0.000 1.497 361 H HN -0.201 nan 8.280 nan 0.000 0.547 362 D N 1.168 121.439 120.400 -0.215 0.000 2.438 362 D HA 0.081 4.722 4.640 0.002 0.000 0.257 362 D C 0.444 176.728 176.300 -0.026 0.000 1.148 362 D CA -0.643 53.237 54.000 -0.199 0.000 0.902 362 D CB 0.910 41.493 40.800 -0.361 0.000 1.062 362 D HN 0.199 nan 8.370 nan 0.000 0.518 363 L N 2.868 124.116 121.223 0.041 0.000 2.549 363 L HA -0.027 4.314 4.340 0.002 0.000 0.229 363 L C 1.897 178.828 176.870 0.101 0.000 1.158 363 L CA 0.630 55.491 54.840 0.035 0.000 0.842 363 L CB -0.263 41.819 42.059 0.039 0.000 0.952 363 L HN 0.446 nan 8.230 nan 0.000 0.452 364 L N -1.583 119.690 121.223 0.083 0.000 2.418 364 L HA 0.018 4.359 4.340 0.002 0.000 0.218 364 L C 1.620 178.511 176.870 0.036 0.000 1.125 364 L CA 1.370 56.263 54.840 0.089 0.000 0.835 364 L CB -0.067 42.022 42.059 0.050 0.000 0.953 364 L HN 0.204 nan 8.230 nan 0.000 0.454 365 L N -1.350 119.857 121.223 -0.027 0.000 3.128 365 L HA 0.169 4.510 4.340 0.002 0.000 0.277 365 L C 1.206 178.083 176.870 0.011 0.000 1.171 365 L CA 0.043 54.837 54.840 -0.076 0.000 1.008 365 L CB -0.033 41.811 42.059 -0.359 0.000 1.442 365 L HN 0.235 nan 8.230 nan 0.000 0.584 366 N N 0.547 119.286 118.700 0.065 0.000 2.521 366 N HA -0.054 4.687 4.740 0.002 0.000 0.188 366 N C 0.040 175.639 175.510 0.149 0.000 1.146 366 N CA 0.255 53.383 53.050 0.130 0.000 0.893 366 N CB 0.083 38.654 38.487 0.140 0.000 0.975 366 N HN 0.268 nan 8.380 nan 0.000 0.451 372 L N 1.521 122.776 121.223 0.053 0.000 2.317 372 L HA 0.650 4.991 4.340 0.002 0.000 0.281 372 L C -1.930 174.975 176.870 0.059 0.000 1.024 372 L CA -2.311 52.561 54.840 0.053 0.000 0.810 372 L CB 1.324 43.400 42.059 0.029 0.000 1.240 372 L HN 0.292 nan 8.230 nan 0.000 0.427 373 P HA 0.178 nan 4.420 nan 0.000 0.269 373 P C -0.453 176.833 177.300 -0.023 0.000 1.215 373 P CA 0.030 63.162 63.100 0.054 0.000 0.780 373 P CB 0.478 32.233 31.700 0.092 0.000 0.898 374 I N 1.292 121.826 120.570 -0.059 0.000 2.396 374 I HA 0.596 4.767 4.170 0.002 0.000 0.292 374 I C 1.033 177.069 176.117 -0.136 0.000 0.999 374 I CA 0.643 61.899 61.300 -0.074 0.000 1.310 374 I CB 0.668 38.634 38.000 -0.057 0.000 1.404 374 I HN 0.586 nan 8.210 nan 0.000 0.496 375 G N 4.558 113.287 108.800 -0.119 0.000 2.359 375 G HA2 0.001 3.963 3.960 0.002 0.000 0.314 375 G HA3 0.001 3.963 3.960 0.002 0.000 0.314 375 G C -1.423 173.407 174.900 -0.117 0.000 1.364 375 G CA -1.012 43.997 45.100 -0.153 0.000 0.978 375 G HN 0.552 nan 8.290 nan 0.000 0.615 376 E N 0.692 120.817 120.200 -0.124 0.000 2.217 376 E HA 0.322 4.674 4.350 0.002 0.000 0.279 376 E C 0.332 176.895 176.600 -0.062 0.000 1.068 376 E CA -0.114 56.236 56.400 -0.083 0.000 0.882 376 E CB 0.758 30.403 29.700 -0.091 0.000 1.039 376 E HN 0.394 nan 8.360 nan 0.000 0.418 377 R N 3.410 123.896 120.500 -0.024 0.000 2.370 377 R HA 0.312 4.653 4.340 0.002 0.000 0.309 377 R C 0.179 176.508 176.300 0.047 0.000 1.059 377 R CA 0.112 56.216 56.100 0.008 0.000 0.981 377 R CB -0.104 30.203 30.300 0.012 0.000 0.972 377 R HN 0.526 nan 8.270 nan 0.000 0.437 378 I N -1.140 119.480 120.570 0.083 0.000 2.994 378 I HA 0.551 4.723 4.170 0.002 0.000 0.306 378 I C -0.817 175.411 176.117 0.184 0.000 1.195 378 I CA -1.310 60.085 61.300 0.157 0.000 1.001 378 I CB 2.053 40.198 38.000 0.243 0.000 1.244 378 I HN 0.372 nan 8.210 nan 0.000 0.437 379 I N 3.664 124.361 120.570 0.212 0.000 2.378 379 I HA 0.460 4.632 4.170 0.002 0.000 0.291 379 I C -0.800 175.502 176.117 0.307 0.000 0.992 379 I CA -1.066 60.367 61.300 0.222 0.000 1.154 379 I CB 2.031 40.118 38.000 0.145 0.000 1.315 379 I HN 0.298 nan 8.210 nan 0.000 0.448 380 V N 6.092 126.231 119.914 0.376 0.000 2.313 380 V HA 0.734 4.855 4.120 0.002 0.000 0.278 380 V C 0.162 176.499 176.094 0.404 0.000 1.017 380 V CA -0.295 62.282 62.300 0.462 0.000 0.823 380 V CB 1.004 33.167 31.823 0.567 0.000 1.010 380 V HN 0.842 nan 8.190 nan 0.000 0.443 381 A N 3.652 126.583 122.820 0.186 0.000 2.479 381 A HA 1.087 5.408 4.320 0.002 0.000 0.296 381 A C 0.053 177.475 177.584 -0.269 0.000 1.121 381 A CA -0.093 51.846 52.037 -0.163 0.000 0.743 381 A CB 2.251 21.212 19.000 -0.065 0.000 1.323 381 A HN 1.410 nan 8.150 nan 0.000 0.415 382 G N -0.358 108.074 108.800 -0.612 0.000 2.321 382 G HA2 0.515 4.477 3.960 0.002 0.000 0.296 382 G HA3 0.515 4.477 3.960 0.002 0.000 0.296 382 G C -1.541 173.169 174.900 -0.317 0.000 1.287 382 G CA -0.747 44.181 45.100 -0.285 0.000 0.846 382 G HN 0.763 nan 8.290 nan 0.000 0.508 383 R N -1.218 119.165 120.500 -0.196 0.000 2.854 383 R HA 0.723 5.065 4.340 0.002 0.000 0.271 383 R C -1.224 175.015 176.300 -0.101 0.000 0.996 383 R CA -0.681 55.217 56.100 -0.337 0.000 0.961 383 R CB 2.379 32.331 30.300 -0.579 0.000 1.182 383 R HN 0.389 nan 8.270 nan 0.000 0.479 384 V N 4.318 124.182 119.914 -0.084 0.000 2.378 384 V HA 0.395 4.516 4.120 0.002 0.000 0.288 384 V C -0.077 175.980 176.094 -0.061 0.000 1.016 384 V CA -0.571 61.710 62.300 -0.033 0.000 0.840 384 V CB 1.230 33.072 31.823 0.031 0.000 0.994 384 V HN 0.591 nan 8.190 nan 0.000 0.431 385 V N 1.522 121.403 119.914 -0.055 0.000 3.155 385 V HA 0.877 4.998 4.120 0.002 0.000 0.313 385 V C -0.684 175.412 176.094 0.005 0.000 1.162 385 V CA -0.779 61.504 62.300 -0.030 0.000 1.048 385 V CB 2.309 34.104 31.823 -0.046 0.000 1.092 385 V HN 0.771 nan 8.190 nan 0.000 0.447 386 D N -0.039 120.385 120.400 0.040 0.000 2.487 386 D HA 0.293 4.935 4.640 0.002 0.000 0.262 386 D C 0.668 176.977 176.300 0.015 0.000 1.130 386 D CA -0.519 53.523 54.000 0.070 0.000 1.038 386 D CB 1.281 42.174 40.800 0.155 0.000 1.142 386 D HN 0.606 nan 8.370 nan 0.000 0.575 387 Q N -1.320 118.451 119.800 -0.049 0.000 2.364 387 Q HA -0.119 4.222 4.340 0.002 0.000 0.209 387 Q C 0.778 176.619 176.000 -0.265 0.000 0.977 387 Q CA 1.111 56.792 55.803 -0.203 0.000 0.885 387 Q CB -0.255 28.296 28.738 -0.312 0.000 0.941 387 Q HN 0.512 nan 8.270 nan 0.000 0.464 388 Y N -1.057 119.234 120.300 -0.015 0.000 2.482 388 Y HA 0.183 4.734 4.550 0.003 0.000 0.270 388 Y C 1.577 177.466 175.900 -0.019 0.000 1.152 388 Y CA 0.488 58.577 58.100 -0.018 0.000 1.292 388 Y CB 0.655 39.106 38.460 -0.014 0.000 1.070 388 Y HN 0.161 nan 8.280 nan 0.000 0.528 389 G N 0.722 109.574 108.800 0.086 0.000 2.132 389 G HA2 -0.310 3.651 3.960 0.002 0.000 0.234 389 G HA3 -0.310 3.651 3.960 0.002 0.000 0.234 389 G C 0.218 175.144 174.900 0.045 0.000 0.989 389 G CA 0.046 45.170 45.100 0.040 0.000 0.676 389 G HN 0.328 nan 8.290 nan 0.000 0.522 390 K N 1.043 121.488 120.400 0.075 0.000 2.234 390 K HA 0.506 4.827 4.320 0.002 0.000 0.282 390 K C -2.232 174.385 176.600 0.029 0.000 1.039 390 K CA -1.952 54.366 56.287 0.051 0.000 0.928 390 K CB 1.161 33.700 32.500 0.065 0.000 1.039 390 K HN 0.025 nan 8.250 nan 0.000 0.470 391 P HA -0.026 nan 4.420 nan 0.000 0.270 391 P C -1.133 176.173 177.300 0.010 0.000 1.223 391 P CA -0.392 62.696 63.100 -0.019 0.000 0.785 391 P CB 0.663 32.349 31.700 -0.024 0.000 0.923 392 V N 3.778 123.696 119.914 0.007 0.000 2.266 392 V HA 0.290 4.411 4.120 0.002 0.000 0.271 392 V C -1.994 174.121 176.094 0.035 0.000 1.032 392 V CA -1.722 60.600 62.300 0.037 0.000 0.806 392 V CB 0.960 32.814 31.823 0.051 0.000 1.052 392 V HN 0.566 nan 8.190 nan 0.000 0.449 393 P HA 0.306 nan 4.420 nan 0.000 0.279 393 P C -0.142 177.189 177.300 0.051 0.000 1.252 393 P CA -0.304 62.821 63.100 0.041 0.000 0.811 393 P CB 0.592 32.314 31.700 0.036 0.000 1.035 394 N N -2.493 116.237 118.700 0.050 0.000 2.727 394 N HA -0.156 4.586 4.740 0.002 0.000 0.249 394 N C -0.211 175.359 175.510 0.100 0.000 1.048 394 N CA 0.947 54.034 53.050 0.061 0.000 0.714 394 N CB -1.885 36.629 38.487 0.044 0.000 0.959 394 N HN 0.455 nan 8.380 nan 0.000 0.544 395 T N 0.023 114.637 114.554 0.099 0.000 2.929 395 T HA 0.572 4.923 4.350 0.002 0.000 0.284 395 T C -0.414 174.369 174.700 0.138 0.000 1.014 395 T CA -0.722 61.459 62.100 0.136 0.000 1.051 395 T CB 0.992 69.924 68.868 0.107 0.000 1.028 395 T HN 0.202 nan 8.240 nan 0.000 0.485 396 L N 5.037 126.369 121.223 0.183 0.000 2.276 396 L HA 0.600 4.941 4.340 0.002 0.000 0.286 396 L C -1.037 175.880 176.870 0.078 0.000 1.061 396 L CA -0.054 54.854 54.840 0.114 0.000 0.807 396 L CB 0.855 42.919 42.059 0.007 0.000 1.177 396 L HN 0.369 nan 8.230 nan 0.000 0.429 397 V N 5.064 125.025 119.914 0.077 0.000 2.444 397 V HA 0.512 4.633 4.120 0.002 0.000 0.294 397 V C -0.344 175.856 176.094 0.176 0.000 1.022 397 V CA -0.685 61.685 62.300 0.117 0.000 0.850 397 V CB 1.482 33.341 31.823 0.059 0.000 0.992 397 V HN 0.767 nan 8.190 nan 0.000 0.426 398 E N 4.708 124.963 120.200 0.092 0.000 2.256 398 E HA 0.861 5.212 4.350 0.002 0.000 0.267 398 E C -0.776 175.721 176.600 -0.171 0.000 0.892 398 E CA -0.847 55.576 56.400 0.039 0.000 0.775 398 E CB 2.492 32.240 29.700 0.080 0.000 1.207 398 E HN 0.748 nan 8.360 nan 0.000 0.420 399 M N 0.247 119.665 119.600 -0.303 0.000 2.520 399 M HA 0.751 5.232 4.480 0.002 0.000 0.283 399 M C -1.948 174.297 176.300 -0.091 0.000 1.237 399 M CA -0.698 54.265 55.300 -0.561 0.000 0.885 399 M CB 1.342 33.101 32.600 -1.402 0.000 1.727 399 M HN 0.591 nan 8.290 nan 0.000 0.468 400 W N 0.836 121.973 121.300 -0.272 0.000 3.213 400 W HA 0.846 5.508 4.660 0.003 0.000 0.318 400 W C -1.856 174.666 176.519 0.005 0.000 1.248 400 W CA -0.392 56.877 57.345 -0.125 0.000 1.187 400 W CB 0.877 30.287 29.460 -0.084 0.000 1.403 400 W HN 1.192 nan 8.180 nan 0.000 0.556 401 Q N 1.616 121.488 119.800 0.120 0.000 2.782 401 Q HA 0.791 5.132 4.340 0.002 0.000 0.308 401 Q C -1.368 174.496 176.000 -0.226 0.000 0.883 401 Q CA -1.216 54.549 55.803 -0.063 0.000 0.755 401 Q CB 1.376 30.037 28.738 -0.129 0.000 1.454 401 Q HN 0.937 nan 8.270 nan 0.000 0.452 402 A N 0.891 123.313 122.820 -0.665 0.000 2.242 402 A HA 0.635 4.956 4.320 0.002 0.000 0.304 402 A C -0.320 177.108 177.584 -0.260 0.000 1.100 402 A CA -0.132 51.464 52.037 -0.735 0.000 0.860 402 A CB 0.097 18.496 19.000 -1.003 0.000 1.168 402 A HN 0.797 nan 8.150 nan 0.000 0.503 403 N N -0.741 117.829 118.700 -0.216 0.000 2.364 403 N HA 0.372 5.113 4.740 0.002 0.000 0.264 403 N C 0.891 176.193 175.510 -0.348 0.000 1.263 403 N CA 0.189 53.000 53.050 -0.399 0.000 0.959 403 N CB 0.161 38.502 38.487 -0.242 0.000 1.204 403 N HN 0.659 nan 8.380 nan 0.000 0.550 404 A N -1.064 121.521 122.820 -0.393 0.000 2.084 404 A HA -0.034 4.287 4.320 0.002 0.000 0.221 404 A C 1.758 179.259 177.584 -0.137 0.000 1.161 404 A CA 1.837 53.715 52.037 -0.265 0.000 0.653 404 A CB -1.470 17.381 19.000 -0.247 0.000 0.802 404 A HN 0.841 nan 8.150 nan 0.000 0.457 405 G N -2.650 106.102 108.800 -0.080 0.000 3.088 405 G HA2 0.395 4.356 3.960 0.002 0.000 0.217 405 G HA3 0.395 4.356 3.960 0.002 0.000 0.217 405 G C 1.054 176.056 174.900 0.171 0.000 1.159 405 G CA 0.473 45.592 45.100 0.031 0.000 0.760 405 G HN 1.616 nan 8.290 nan 0.000 0.550 406 G N -0.352 108.512 108.800 0.107 0.000 2.132 406 G HA2 -0.240 3.721 3.960 0.002 0.000 0.234 406 G HA3 -0.240 3.721 3.960 0.002 0.000 0.234 406 G C 0.279 175.385 174.900 0.342 0.000 0.989 406 G CA 0.143 45.371 45.100 0.214 0.000 0.676 406 G HN 0.643 nan 8.290 nan 0.000 0.522 407 R N -0.003 120.607 120.500 0.184 0.000 2.265 407 R HA 0.669 5.010 4.340 0.002 0.000 0.319 407 R C -0.433 175.914 176.300 0.077 0.000 1.006 407 R CA -0.950 55.290 56.100 0.234 0.000 0.880 407 R CB 0.095 30.482 30.300 0.145 0.000 1.077 407 R HN 0.179 nan 8.270 nan 0.000 0.454 408 Y N 2.253 122.638 120.300 0.141 0.000 2.320 408 Y HA 0.372 4.923 4.550 0.002 0.000 0.324 408 Y C 0.847 176.804 175.900 0.095 0.000 1.190 408 Y CA -0.353 57.793 58.100 0.077 0.000 1.215 408 Y CB 1.301 39.760 38.460 -0.002 0.000 1.221 408 Y HN 0.373 nan 8.280 nan 0.000 0.486 409 R N 3.699 124.338 120.500 0.230 0.000 3.171 409 R HA 0.159 4.500 4.340 0.002 0.000 0.241 409 R C -1.432 174.963 176.300 0.157 0.000 1.421 409 R CA -0.006 56.164 56.100 0.117 0.000 1.444 409 R CB -0.455 29.822 30.300 -0.038 0.000 1.247 409 R HN 0.678 nan 8.270 nan 0.000 0.636 410 H N 1.762 120.881 119.070 0.081 0.000 3.029 410 H HA 0.144 4.701 4.556 0.002 0.000 0.358 410 H C -0.028 175.326 175.328 0.042 0.000 1.129 410 H CA -0.616 55.452 56.048 0.034 0.000 1.230 410 H CB 1.499 31.258 29.762 -0.005 0.000 1.827 410 H HN 0.275 nan 8.280 nan 0.000 0.530 411 K N 2.274 122.789 120.400 0.191 0.000 2.049 411 K HA -0.252 4.069 4.320 0.002 0.000 0.219 411 K C 1.135 177.878 176.600 0.238 0.000 1.056 411 K CA 2.408 58.801 56.287 0.176 0.000 0.946 411 K CB -0.103 32.458 32.500 0.103 0.000 0.723 411 K HN 0.601 nan 8.250 nan 0.000 0.453 412 N N 0.806 119.727 118.700 0.369 0.000 2.573 412 N HA -0.106 4.635 4.740 0.002 0.000 0.187 412 N C 0.004 175.569 175.510 0.091 0.000 1.107 412 N CA -0.016 53.119 53.050 0.142 0.000 0.918 412 N CB 0.006 38.512 38.487 0.031 0.000 0.966 412 N HN 0.167 nan 8.380 nan 0.000 0.448 413 D N 0.746 121.231 120.400 0.141 0.000 2.365 413 D HA 0.102 4.744 4.640 0.002 0.000 0.237 413 D C 0.098 176.529 176.300 0.218 0.000 1.190 413 D CA -0.357 53.763 54.000 0.201 0.000 0.867 413 D CB 0.491 41.446 40.800 0.259 0.000 1.050 413 D HN -0.123 nan 8.370 nan 0.000 0.491 414 R N 3.198 123.824 120.500 0.210 0.000 2.552 414 R HA 0.092 4.434 4.340 0.002 0.000 0.314 414 R C -0.347 176.079 176.300 0.210 0.000 1.041 414 R CA -0.675 55.526 56.100 0.168 0.000 1.076 414 R CB -1.250 29.119 30.300 0.115 0.000 1.290 414 R HN 0.449 nan 8.270 nan 0.000 0.563 415 Y N 2.350 122.731 120.300 0.135 0.000 2.511 415 Y HA -0.031 4.520 4.550 0.002 0.000 0.332 415 Y C 1.692 177.643 175.900 0.085 0.000 1.177 415 Y CA -0.877 57.278 58.100 0.092 0.000 1.422 415 Y CB 0.823 39.364 38.460 0.135 0.000 1.271 415 Y HN 0.127 nan 8.280 nan 0.000 0.550 416 L N 3.874 124.886 121.223 -0.352 0.000 2.353 416 L HA 0.106 4.447 4.340 0.002 0.000 0.220 416 L C 0.767 177.348 176.870 -0.481 0.000 1.133 416 L CA 1.043 55.668 54.840 -0.358 0.000 0.798 416 L CB -0.981 40.968 42.059 -0.183 0.000 0.922 416 L HN 0.673 nan 8.230 nan 0.000 0.445 417 A N 2.024 124.310 122.820 -0.891 0.000 2.445 417 A HA 0.445 4.766 4.320 0.002 0.000 0.242 417 A C -2.113 175.363 177.584 -0.180 0.000 1.075 417 A CA -1.004 50.777 52.037 -0.428 0.000 0.777 417 A CB -0.545 18.255 19.000 -0.332 0.000 1.013 417 A HN 0.305 nan 8.150 nan 0.000 0.493 418 P HA 0.290 nan 4.420 nan 0.000 0.276 418 P C -0.492 176.805 177.300 -0.006 0.000 1.244 418 P CA -0.266 62.812 63.100 -0.037 0.000 0.801 418 P CB 0.662 32.346 31.700 -0.028 0.000 1.006 419 L N 1.314 122.548 121.223 0.019 0.000 2.418 419 L HA 0.238 4.579 4.340 0.002 0.000 0.265 419 L C 0.865 177.753 176.870 0.031 0.000 1.143 419 L CA -0.109 54.752 54.840 0.035 0.000 0.809 419 L CB 0.311 42.400 42.059 0.049 0.000 1.124 419 L HN 0.375 nan 8.230 nan 0.000 0.456 420 D N 3.448 123.871 120.400 0.038 0.000 2.392 420 D HA 0.206 4.847 4.640 0.002 0.000 0.228 420 D C -1.654 174.705 176.300 0.098 0.000 1.074 420 D CA -2.189 51.842 54.000 0.052 0.000 0.838 420 D CB 1.710 42.523 40.800 0.021 0.000 1.067 420 D HN 0.157 nan 8.370 nan 0.000 0.511 421 P HA -0.125 nan 4.420 nan 0.000 0.218 421 P C 0.055 177.554 177.300 0.330 0.000 1.146 421 P CA 0.990 64.214 63.100 0.206 0.000 0.813 421 P CB 0.296 32.078 31.700 0.137 0.000 0.778 422 N N -2.037 116.820 118.700 0.261 0.000 2.235 422 N HA 0.159 4.900 4.740 0.002 0.000 0.209 422 N C -0.520 175.212 175.510 0.371 0.000 1.122 422 N CA -0.262 52.986 53.050 0.329 0.000 0.845 422 N CB -0.049 38.557 38.487 0.198 0.000 1.004 422 N HN 0.079 nan 8.380 nan 0.000 0.499 423 F N -0.592 119.328 119.950 -0.049 0.000 2.547 423 F HA 0.589 5.118 4.527 0.002 0.000 0.316 423 F C 0.902 176.150 175.800 -0.921 0.000 1.121 423 F CA -0.933 56.895 58.000 -0.287 0.000 0.911 423 F CB 1.464 40.356 39.000 -0.178 0.000 1.179 423 F HN -0.099 nan 8.300 nan 0.000 0.443 424 G N 1.719 109.660 108.800 -1.431 0.000 2.688 424 G HA2 0.391 4.352 3.960 0.002 0.000 0.214 424 G HA3 0.391 4.352 3.960 0.002 0.000 0.214 424 G C 0.860 175.210 174.900 -0.918 0.000 1.211 424 G CA 0.235 44.587 45.100 -1.247 0.000 0.853 424 G HN 1.720 nan 8.290 nan 0.000 0.591 425 G N -1.525 106.627 108.800 -1.080 0.000 2.145 425 G HA2 0.033 3.995 3.960 0.002 0.000 0.145 425 G HA3 0.033 3.995 3.960 0.002 0.000 0.145 425 G C -0.283 174.490 174.900 -0.212 0.000 1.017 425 G CA -0.009 44.722 45.100 -0.616 0.000 0.682 425 G HN 1.072 nan 8.290 nan 0.000 0.504 426 V N -0.455 119.339 119.914 -0.201 0.000 2.789 426 V HA 0.986 5.108 4.120 0.002 0.000 0.311 426 V C 0.547 176.601 176.094 -0.065 0.000 1.073 426 V CA -0.073 62.184 62.300 -0.071 0.000 0.921 426 V CB 1.907 33.706 31.823 -0.040 0.000 1.009 426 V HN 1.205 nan 8.190 nan 0.000 0.426 427 G N 3.028 111.790 108.800 -0.064 0.000 2.704 427 G HA2 0.829 4.790 3.960 0.002 0.000 0.293 427 G HA3 0.829 4.790 3.960 0.002 0.000 0.293 427 G C -1.472 173.517 174.900 0.149 0.000 1.421 427 G CA -1.001 44.125 45.100 0.042 0.000 0.870 427 G HN 0.886 nan 8.290 nan 0.000 0.492 428 R N -1.395 119.350 120.500 0.409 0.000 2.626 428 R HA 0.782 5.123 4.340 0.002 0.000 0.274 428 R C -1.438 175.034 176.300 0.286 0.000 1.031 428 R CA -0.831 55.490 56.100 0.367 0.000 0.898 428 R CB 1.473 31.943 30.300 0.284 0.000 1.222 428 R HN 0.802 nan 8.270 nan 0.000 0.455 429 C N 2.950 122.296 119.300 0.076 0.000 2.880 429 C HA 0.630 5.091 4.460 0.002 0.000 0.320 429 C C -1.397 173.410 174.990 -0.305 0.000 1.176 429 C CA -0.771 58.070 59.018 -0.295 0.000 1.390 429 C CB 1.602 29.020 27.740 -0.536 0.000 1.846 429 C HN 0.931 nan 8.230 nan 0.000 0.478 430 L N 5.460 126.392 121.223 -0.484 0.000 2.282 430 L HA 0.608 4.949 4.340 0.002 0.000 0.288 430 L C 0.992 177.791 176.870 -0.118 0.000 1.033 430 L CA 0.517 55.206 54.840 -0.252 0.000 0.807 430 L CB 1.779 43.638 42.059 -0.333 0.000 1.209 430 L HN 0.951 nan 8.230 nan 0.000 0.423 431 T N 0.436 114.986 114.554 -0.007 0.000 2.906 431 T HA 0.215 4.566 4.350 0.002 0.000 0.320 431 T C 0.080 174.797 174.700 0.028 0.000 1.088 431 T CA -0.475 61.653 62.100 0.046 0.000 1.120 431 T CB 0.383 69.300 68.868 0.082 0.000 1.000 431 T HN 0.702 nan 8.240 nan 0.000 0.550 432 D N 0.959 121.392 120.400 0.055 0.000 2.478 432 D HA 0.228 4.869 4.640 0.002 0.000 0.269 432 D C 1.287 177.625 176.300 0.064 0.000 1.232 432 D CA -0.783 53.249 54.000 0.053 0.000 1.059 432 D CB 0.017 40.857 40.800 0.067 0.000 1.104 432 D HN 0.397 nan 8.370 nan 0.000 0.566 433 S N -1.078 114.657 115.700 0.060 0.000 2.440 433 S HA -0.147 4.325 4.470 0.002 0.000 0.238 433 S C 0.942 175.583 174.600 0.068 0.000 1.010 433 S CA 1.084 59.317 58.200 0.054 0.000 0.972 433 S CB -0.288 62.939 63.200 0.045 0.000 0.774 433 S HN 0.518 nan 8.310 nan 0.000 0.501 434 D N 0.047 120.517 120.400 0.116 0.000 2.349 434 D HA 0.218 4.860 4.640 0.002 0.000 0.214 434 D C 1.236 177.524 176.300 -0.020 0.000 1.063 434 D CA 0.492 54.575 54.000 0.138 0.000 0.847 434 D CB 0.413 41.415 40.800 0.337 0.000 0.933 434 D HN 0.489 nan 8.370 nan 0.000 0.513 435 G N 1.168 109.954 108.800 -0.023 0.000 2.137 435 G HA2 -0.288 3.673 3.960 0.002 0.000 0.237 435 G HA3 -0.288 3.673 3.960 0.002 0.000 0.237 435 G C -0.176 174.600 174.900 -0.205 0.000 1.002 435 G CA -0.197 44.839 45.100 -0.107 0.000 0.702 435 G HN 0.274 nan 8.290 nan 0.000 0.515 436 Y N 0.098 120.416 120.300 0.030 0.000 2.308 436 Y HA 0.607 5.159 4.550 0.002 0.000 0.329 436 Y C 0.594 176.504 175.900 0.017 0.000 1.111 436 Y CA -0.506 57.584 58.100 -0.016 0.000 1.179 436 Y CB 0.874 39.296 38.460 -0.063 0.000 1.201 436 Y HN 0.438 nan 8.280 nan 0.000 0.483 437 Y N -0.419 119.943 120.300 0.103 0.000 2.609 437 Y HA 0.846 5.397 4.550 0.002 0.000 0.342 437 Y C -0.964 174.911 175.900 -0.043 0.000 1.058 437 Y CA -1.529 56.539 58.100 -0.053 0.000 1.055 437 Y CB 1.767 40.188 38.460 -0.066 0.000 1.292 437 Y HN 0.468 nan 8.280 nan 0.000 0.476 438 S N 1.400 117.032 115.700 -0.113 0.000 2.537 438 S HA 0.809 5.280 4.470 0.002 0.000 0.271 438 S C -1.998 172.519 174.600 -0.137 0.000 1.148 438 S CA -0.691 57.465 58.200 -0.074 0.000 0.868 438 S CB 1.130 64.323 63.200 -0.011 0.000 1.115 438 S HN 0.653 nan 8.310 nan 0.000 0.461 439 F N 0.719 120.876 119.950 0.346 0.000 2.620 439 F HA 0.729 5.257 4.527 0.002 0.000 0.320 439 F C 0.302 176.205 175.800 0.172 0.000 1.069 439 F CA -0.802 57.358 58.000 0.268 0.000 0.953 439 F CB 2.079 41.231 39.000 0.254 0.000 1.322 439 F HN 0.709 nan 8.300 nan 0.000 0.479 440 R N 1.130 121.813 120.500 0.305 0.000 2.502 440 R HA 0.653 4.994 4.340 0.002 0.000 0.300 440 R C -1.172 175.230 176.300 0.171 0.000 0.984 440 R CA -0.001 56.205 56.100 0.177 0.000 0.882 440 R CB 1.992 32.336 30.300 0.073 0.000 1.180 440 R HN 0.910 nan 8.270 nan 0.000 0.444 441 T N 2.960 117.617 114.554 0.173 0.000 2.598 441 T HA 0.574 4.926 4.350 0.002 0.000 0.289 441 T C -1.334 173.423 174.700 0.095 0.000 1.056 441 T CA -0.583 61.624 62.100 0.179 0.000 1.088 441 T CB 0.828 69.809 68.868 0.188 0.000 1.519 441 T HN 0.533 nan 8.240 nan 0.000 0.488 442 I N -0.096 120.483 120.570 0.014 0.000 2.646 442 I HA 0.694 4.866 4.170 0.002 0.000 0.299 442 I C -0.399 175.594 176.117 -0.207 0.000 1.036 442 I CA -1.140 60.072 61.300 -0.147 0.000 1.074 442 I CB 1.668 39.482 38.000 -0.311 0.000 1.258 442 I HN 0.507 nan 8.210 nan 0.000 0.430 443 K N 6.003 126.253 120.400 -0.251 0.000 2.412 443 K HA 0.343 4.665 4.320 0.002 0.000 0.284 443 K C -2.267 174.102 176.600 -0.384 0.000 1.046 443 K CA -1.306 54.732 56.287 -0.415 0.000 0.999 443 K CB 0.518 32.693 32.500 -0.543 0.000 0.941 443 K HN 0.487 nan 8.250 nan 0.000 0.474 444 P HA 0.142 nan 4.420 nan 0.000 0.274 444 P C -0.394 176.762 177.300 -0.240 0.000 1.246 444 P CA -0.462 62.459 63.100 -0.297 0.000 0.795 444 P CB 1.061 32.591 31.700 -0.283 0.000 1.006 445 G N 0.556 109.267 108.800 -0.148 0.000 2.461 445 G HA2 0.564 4.526 3.960 0.002 0.000 0.329 445 G HA3 0.564 4.526 3.960 0.002 0.000 0.329 445 G C -2.729 172.218 174.900 0.079 0.000 1.170 445 G CA -1.743 43.334 45.100 -0.038 0.000 0.935 445 G HN 0.294 nan 8.290 nan 0.000 0.492 446 P HA 0.100 nan 4.420 nan 0.000 0.269 446 P C -1.338 176.213 177.300 0.419 0.000 1.217 446 P CA 0.125 63.404 63.100 0.299 0.000 0.783 446 P CB 0.364 32.235 31.700 0.286 0.000 0.898 447 Y N 2.393 122.859 120.300 0.275 0.000 2.354 447 Y HA 0.429 4.980 4.550 0.002 0.000 0.330 447 Y C -2.725 173.141 175.900 -0.057 0.000 1.011 447 Y CA -2.736 55.407 58.100 0.072 0.000 1.099 447 Y CB 1.888 40.445 38.460 0.162 0.000 1.179 447 Y HN 0.247 nan 8.280 nan 0.000 0.442 448 P HA 0.207 nan 4.420 nan 0.000 0.279 448 P C -1.220 175.572 177.300 -0.847 0.000 1.239 448 P CA 0.175 62.468 63.100 -1.345 0.000 0.789 448 P CB 0.881 31.361 31.700 -2.033 0.000 0.933 449 W N 2.053 122.934 121.300 -0.697 0.000 3.118 449 W HA 0.429 5.090 4.660 0.001 0.000 0.328 449 W C -0.986 175.389 176.519 -0.241 0.000 1.239 449 W CA -1.297 55.829 57.345 -0.364 0.000 1.176 449 W CB 0.536 29.951 29.460 -0.075 0.000 1.433 449 W HN 0.198 nan 8.180 nan 0.000 0.562 450 R N 2.735 123.145 120.500 -0.150 0.000 3.268 450 R HA 0.089 4.430 4.340 0.002 0.000 0.217 450 R C -0.067 176.001 176.300 -0.387 0.000 1.568 450 R CA 0.102 56.048 56.100 -0.257 0.000 1.322 450 R CB -0.073 30.163 30.300 -0.108 0.000 1.280 450 R HN 0.456 nan 8.270 nan 0.000 0.667 451 N N 0.733 118.998 118.700 -0.725 0.000 2.871 451 N HA 0.137 4.879 4.740 0.002 0.000 0.204 451 N C 0.608 175.867 175.510 -0.418 0.000 1.233 451 N CA 0.440 53.054 53.050 -0.727 0.000 1.124 451 N CB 0.148 37.820 38.487 -1.359 0.000 1.414 451 N HN 0.360 nan 8.380 nan 0.000 0.511 452 G N -0.356 108.186 108.800 -0.430 0.000 2.557 452 G HA2 0.331 4.292 3.960 0.002 0.000 0.292 452 G HA3 0.331 4.292 3.960 0.002 0.000 0.292 452 G C -1.795 172.962 174.900 -0.238 0.000 1.237 452 G CA -0.747 44.209 45.100 -0.240 0.000 0.978 452 G HN 0.281 nan 8.290 nan 0.000 0.498 453 P HA -0.037 nan 4.420 nan 0.000 0.220 453 P C 0.537 177.768 177.300 -0.115 0.000 1.148 453 P CA 1.078 64.106 63.100 -0.120 0.000 0.803 453 P CB 0.339 31.998 31.700 -0.069 0.000 0.782 454 N N -0.327 118.318 118.700 -0.091 0.000 2.664 454 N HA 0.084 4.825 4.740 0.002 0.000 0.287 454 N C -1.466 174.066 175.510 0.037 0.000 1.869 454 N CA -0.207 52.846 53.050 0.006 0.000 0.832 454 N CB -0.234 38.325 38.487 0.119 0.000 1.293 454 N HN -0.255 nan 8.380 nan 0.000 0.498 455 D N 0.286 120.565 120.400 -0.202 0.000 2.177 455 D HA 0.362 5.004 4.640 0.002 0.000 0.247 455 D C -0.640 175.580 176.300 -0.133 0.000 1.063 455 D CA 0.239 54.152 54.000 -0.145 0.000 0.867 455 D CB 0.753 41.257 40.800 -0.494 0.000 1.168 455 D HN 0.232 nan 8.370 nan 0.000 0.445 456 W N 1.771 123.182 121.300 0.184 0.000 2.900 456 W HA 0.320 4.982 4.660 0.002 0.000 0.336 456 W C 0.150 176.833 176.519 0.274 0.000 1.064 456 W CA -0.887 56.588 57.345 0.217 0.000 1.237 456 W CB 1.169 30.677 29.460 0.079 0.000 1.391 456 W HN -0.114 nan 8.180 nan 0.000 0.468 457 R N 3.086 123.849 120.500 0.439 0.000 2.390 457 R HA 0.342 4.684 4.340 0.002 0.000 0.291 457 R C -2.214 174.271 176.300 0.308 0.000 1.070 457 R CA -2.260 53.980 56.100 0.232 0.000 1.014 457 R CB -0.045 30.319 30.300 0.108 0.000 1.007 457 R HN 0.107 nan 8.270 nan 0.000 0.466 458 P HA 0.033 nan 4.420 nan 0.000 0.271 458 P C -0.617 176.917 177.300 0.390 0.000 1.233 458 P CA -0.284 62.956 63.100 0.233 0.000 0.789 458 P CB 0.438 32.213 31.700 0.124 0.000 0.951 459 A N 2.304 125.303 122.820 0.298 0.000 2.511 459 A HA 0.390 4.711 4.320 0.002 0.000 0.242 459 A C 0.395 178.226 177.584 0.412 0.000 1.069 459 A CA 0.482 52.665 52.037 0.245 0.000 0.763 459 A CB -0.638 18.390 19.000 0.047 0.000 1.001 459 A HN 0.831 nan 8.150 nan 0.000 0.498 460 H N -0.640 118.496 119.070 0.110 0.000 2.981 460 H HA 0.647 5.204 4.556 0.002 0.000 0.327 460 H C -1.982 173.200 175.328 -0.245 0.000 1.342 460 H CA -1.146 54.796 56.048 -0.176 0.000 1.123 460 H CB 0.928 30.430 29.762 -0.434 0.000 1.851 460 H HN 0.466 nan 8.280 nan 0.000 0.531 461 I N 2.163 122.490 120.570 -0.405 0.000 2.499 461 I HA 0.181 4.352 4.170 0.002 0.000 0.288 461 I C -0.183 175.647 176.117 -0.478 0.000 1.048 461 I CA -0.639 60.429 61.300 -0.386 0.000 1.062 461 I CB 1.904 39.790 38.000 -0.190 0.000 1.238 461 I HN 0.449 nan 8.210 nan 0.000 0.426 462 H N 5.770 124.434 119.070 -0.676 0.000 2.683 462 H HA 0.349 4.907 4.556 0.003 0.000 0.339 462 H C -1.132 173.688 175.328 -0.846 0.000 1.081 462 H CA 0.366 55.830 56.048 -0.974 0.000 1.432 462 H CB 1.201 29.612 29.762 -2.252 0.000 1.462 462 H HN 0.281 nan 8.280 nan 0.000 0.557 463 F N -0.152 119.522 119.950 -0.461 0.000 2.577 463 F HA 0.481 5.010 4.527 0.003 0.000 0.318 463 F C 0.497 176.292 175.800 -0.008 0.000 1.065 463 F CA -0.623 57.266 58.000 -0.184 0.000 0.929 463 F CB 2.511 41.471 39.000 -0.066 0.000 1.237 463 F HN 0.572 nan 8.300 nan 0.000 0.468 464 G N 2.695 111.641 108.800 0.242 0.000 2.732 464 G HA2 0.673 4.634 3.960 0.002 0.000 0.295 464 G HA3 0.673 4.634 3.960 0.002 0.000 0.295 464 G C -1.959 173.048 174.900 0.179 0.000 1.456 464 G CA -0.481 44.759 45.100 0.234 0.000 1.050 464 G HN 0.395 nan 8.290 nan 0.000 0.525 465 I N 1.622 122.284 120.570 0.153 0.000 2.498 465 I HA 0.325 4.496 4.170 0.002 0.000 0.290 465 I C 1.248 177.428 176.117 0.106 0.000 1.032 465 I CA -0.698 60.674 61.300 0.121 0.000 1.073 465 I CB 2.187 40.251 38.000 0.106 0.000 1.251 465 I HN 0.533 nan 8.210 nan 0.000 0.426 466 S N 3.750 119.522 115.700 0.120 0.000 2.336 466 S HA 0.465 4.937 4.470 0.002 0.000 0.216 466 S C 1.142 175.802 174.600 0.100 0.000 1.032 466 S CA 0.453 58.742 58.200 0.149 0.000 0.973 466 S CB -0.684 62.686 63.200 0.283 0.000 0.888 466 S HN 1.479 nan 8.310 nan 0.000 0.455 467 G N 1.925 110.785 108.800 0.100 0.000 2.725 467 G HA2 -0.115 3.847 3.960 0.002 0.000 0.220 467 G HA3 -0.115 3.847 3.960 0.002 0.000 0.220 467 G C -2.345 172.596 174.900 0.068 0.000 1.357 467 G CA -0.247 44.892 45.100 0.065 0.000 0.866 467 G HN 0.389 nan 8.290 nan 0.000 0.548 468 P HA 0.194 nan 4.420 nan 0.000 0.245 468 P C 0.634 177.959 177.300 0.041 0.000 1.206 468 P CA 1.643 64.801 63.100 0.097 0.000 0.781 468 P CB 0.244 32.072 31.700 0.213 0.000 0.994 469 S N -0.928 114.714 115.700 -0.097 0.000 2.615 469 S HA 0.335 4.806 4.470 0.002 0.000 0.269 469 S C 0.851 175.352 174.600 -0.165 0.000 1.161 469 S CA -0.762 57.345 58.200 -0.154 0.000 0.817 469 S CB 0.244 63.265 63.200 -0.297 0.000 1.131 469 S HN -0.022 nan 8.310 nan 0.000 0.467 470 I N -1.074 119.428 120.570 -0.113 0.000 2.756 470 I HA 0.214 4.386 4.170 0.002 0.000 0.262 470 I C 1.973 178.014 176.117 -0.127 0.000 1.225 470 I CA 1.181 62.436 61.300 -0.074 0.000 1.472 470 I CB -0.637 37.344 38.000 -0.031 0.000 1.094 470 I HN 0.665 nan 8.210 nan 0.000 0.454 471 A N 1.911 124.586 122.820 -0.242 0.000 2.014 471 A HA -0.114 4.207 4.320 0.002 0.000 0.218 471 A C 2.414 179.819 177.584 -0.298 0.000 1.163 471 A CA 1.942 53.812 52.037 -0.278 0.000 0.652 471 A CB -1.004 17.774 19.000 -0.370 0.000 0.808 471 A HN 0.646 nan 8.150 nan 0.000 0.449 472 T N -2.595 111.740 114.554 -0.365 0.000 3.051 472 T HA 0.109 4.460 4.350 0.002 0.000 0.255 472 T C 0.930 175.585 174.700 -0.074 0.000 1.085 472 T CA 0.526 62.496 62.100 -0.217 0.000 1.109 472 T CB -0.348 68.394 68.868 -0.211 0.000 0.921 472 T HN 0.275 nan 8.240 nan 0.000 0.488 473 K N 1.660 122.028 120.400 -0.054 0.000 2.550 473 K HA 0.279 4.600 4.320 0.002 0.000 0.280 473 K C -0.807 175.809 176.600 0.027 0.000 0.987 473 K CA -0.225 56.070 56.287 0.013 0.000 1.048 473 K CB -0.151 32.366 32.500 0.028 0.000 0.879 473 K HN 0.389 nan 8.250 nan 0.000 0.491 474 L N 4.942 126.203 121.223 0.064 0.000 2.466 474 L HA 0.586 4.927 4.340 0.002 0.000 0.258 474 L C -1.537 175.406 176.870 0.122 0.000 0.973 474 L CA -0.536 54.354 54.840 0.084 0.000 0.826 474 L CB 1.737 43.855 42.059 0.098 0.000 1.372 474 L HN 0.775 nan 8.230 nan 0.000 0.409 475 I N 2.811 123.459 120.570 0.129 0.000 2.465 475 I HA 0.626 4.798 4.170 0.002 0.000 0.291 475 I C -0.306 175.893 176.117 0.137 0.000 1.014 475 I CA -0.223 61.177 61.300 0.167 0.000 1.093 475 I CB 2.158 40.287 38.000 0.215 0.000 1.267 475 I HN 0.646 nan 8.210 nan 0.000 0.431 476 T N 4.383 119.010 114.554 0.122 0.000 2.647 476 T HA 0.510 4.861 4.350 0.002 0.000 0.295 476 T C -1.767 172.893 174.700 -0.067 0.000 1.126 476 T CA -0.466 61.669 62.100 0.060 0.000 1.040 476 T CB 1.945 70.874 68.868 0.102 0.000 1.472 476 T HN 0.601 nan 8.240 nan 0.000 0.500 477 Q N 0.970 120.639 119.800 -0.219 0.000 2.359 477 Q HA 0.577 4.919 4.340 0.002 0.000 0.274 477 Q C -1.459 174.045 176.000 -0.826 0.000 1.074 477 Q CA -0.702 54.762 55.803 -0.565 0.000 0.810 477 Q CB 3.046 31.322 28.738 -0.770 0.000 1.342 477 Q HN 0.602 nan 8.270 nan 0.000 0.427 478 L N 2.287 122.905 121.223 -1.009 0.000 2.295 478 L HA 0.560 4.902 4.340 0.002 0.000 0.285 478 L C -1.627 174.498 176.870 -1.242 0.000 1.035 478 L CA -0.527 53.516 54.840 -1.329 0.000 0.806 478 L CB 0.605 41.767 42.059 -1.494 0.000 1.214 478 L HN 0.620 nan 8.230 nan 0.000 0.426 479 Y N 3.247 123.171 120.300 -0.626 0.000 2.587 479 Y HA 0.528 5.079 4.550 0.003 0.000 0.337 479 Y C -0.646 174.887 175.900 -0.612 0.000 1.065 479 Y CA -0.647 57.191 58.100 -0.438 0.000 1.126 479 Y CB 1.462 39.803 38.460 -0.199 0.000 1.279 479 Y HN 0.345 nan 8.280 nan 0.000 0.489 480 F N 0.198 120.137 119.950 -0.019 0.000 2.420 480 F HA 0.276 4.804 4.527 0.002 0.000 0.342 480 F C 0.449 176.262 175.800 0.023 0.000 1.113 480 F CA -1.266 56.666 58.000 -0.113 0.000 1.059 480 F CB 1.105 39.931 39.000 -0.291 0.000 1.128 480 F HN 0.440 nan 8.300 nan 0.000 0.475 481 E N 1.764 122.115 120.200 0.252 0.000 2.765 481 E HA 0.161 4.513 4.350 0.002 0.000 0.256 481 E C 1.204 177.913 176.600 0.182 0.000 0.935 481 E CA 1.253 57.782 56.400 0.216 0.000 0.954 481 E CB 0.078 29.944 29.700 0.277 0.000 0.908 481 E HN 0.944 nan 8.360 nan 0.000 0.500 482 G N 4.091 112.960 108.800 0.115 0.000 2.179 482 G HA2 -0.305 3.657 3.960 0.002 0.000 0.260 482 G HA3 -0.305 3.657 3.960 0.002 0.000 0.260 482 G C 0.079 175.016 174.900 0.062 0.000 0.977 482 G CA 0.167 45.315 45.100 0.079 0.000 0.641 482 G HN 0.732 nan 8.290 nan 0.000 0.533 483 D N 1.580 122.027 120.400 0.079 0.000 2.451 483 D HA 0.237 4.878 4.640 0.002 0.000 0.254 483 D C 0.103 176.417 176.300 0.022 0.000 1.204 483 D CA -1.096 52.939 54.000 0.058 0.000 0.896 483 D CB 1.156 42.019 40.800 0.104 0.000 1.136 483 D HN 0.238 nan 8.370 nan 0.000 0.499 484 P HA -0.103 nan 4.420 nan 0.000 0.225 484 P C 1.680 178.971 177.300 -0.016 0.000 1.148 484 P CA 0.579 63.673 63.100 -0.010 0.000 0.779 484 P CB 0.330 32.018 31.700 -0.019 0.000 0.780 485 L N -1.192 120.028 121.223 -0.006 0.000 2.313 485 L HA -0.053 4.288 4.340 0.002 0.000 0.214 485 L C 2.590 179.441 176.870 -0.032 0.000 1.119 485 L CA 0.558 55.402 54.840 0.006 0.000 0.809 485 L CB -0.630 41.460 42.059 0.051 0.000 0.933 485 L HN -0.126 nan 8.230 nan 0.000 0.449 486 I N 0.722 121.249 120.570 -0.070 0.000 2.087 486 I HA -0.270 3.901 4.170 0.002 0.000 0.240 486 I C -0.332 175.689 176.117 -0.161 0.000 1.054 486 I CA 1.789 62.983 61.300 -0.177 0.000 1.311 486 I CB -1.477 36.415 38.000 -0.180 0.000 1.024 486 I HN 0.229 nan 8.210 nan 0.000 0.402 487 P HA -0.120 nan 4.420 nan 0.000 0.225 487 P C 1.437 178.705 177.300 -0.054 0.000 1.148 487 P CA 1.507 64.562 63.100 -0.075 0.000 0.779 487 P CB -0.052 31.619 31.700 -0.047 0.000 0.780 488 M N -2.608 116.970 119.600 -0.037 0.000 2.441 488 M HA 0.078 4.559 4.480 0.002 0.000 0.244 488 M C 0.700 177.011 176.300 0.018 0.000 1.122 488 M CA -0.081 55.218 55.300 -0.003 0.000 1.041 488 M CB -0.063 32.549 32.600 0.021 0.000 1.438 488 M HN -0.110 nan 8.290 nan 0.000 0.484 489 C N 3.218 122.510 119.300 -0.012 0.000 2.576 489 C HA 0.209 4.670 4.460 0.002 0.000 0.401 489 C C -1.102 173.891 174.990 0.005 0.000 1.314 489 C CA -1.464 57.565 59.018 0.018 0.000 1.855 489 C CB 0.433 28.128 27.740 -0.073 0.000 2.537 489 C HN 0.253 nan 8.230 nan 0.000 0.578 490 P HA -0.057 nan 4.420 nan 0.000 0.220 490 P C 1.329 178.639 177.300 0.016 0.000 1.148 490 P CA 1.443 64.598 63.100 0.092 0.000 0.803 490 P CB 0.065 31.873 31.700 0.179 0.000 0.782 491 I N -1.461 119.045 120.570 -0.107 0.000 2.233 491 I HA -0.165 4.007 4.170 0.002 0.000 0.243 491 I C 2.221 178.237 176.117 -0.169 0.000 1.093 491 I CA 1.030 62.154 61.300 -0.293 0.000 1.380 491 I CB -0.718 36.958 38.000 -0.540 0.000 1.067 491 I HN -0.203 nan 8.210 nan 0.000 0.413 492 V N 1.191 120.986 119.914 -0.199 0.000 2.255 492 V HA -0.321 3.800 4.120 0.002 0.000 0.247 492 V C 2.166 178.177 176.094 -0.138 0.000 1.051 492 V CA 1.941 64.103 62.300 -0.230 0.000 1.018 492 V CB -0.712 30.873 31.823 -0.398 0.000 0.641 492 V HN 0.395 nan 8.190 nan 0.000 0.445 493 K N 0.934 121.274 120.400 -0.101 0.000 2.585 493 K HA -0.099 4.223 4.320 0.002 0.000 0.194 493 K C 2.076 178.660 176.600 -0.027 0.000 1.037 493 K CA 1.181 57.433 56.287 -0.059 0.000 0.964 493 K CB -0.302 32.178 32.500 -0.034 0.000 0.787 493 K HN 0.685 nan 8.250 nan 0.000 0.488 494 S N 0.605 116.294 115.700 -0.017 0.000 2.474 494 S HA -0.052 4.419 4.470 0.002 0.000 0.235 494 S C 0.864 175.463 174.600 -0.002 0.000 0.997 494 S CA 0.324 58.543 58.200 0.032 0.000 0.949 494 S CB -0.317 62.928 63.200 0.076 0.000 0.766 494 S HN 0.162 nan 8.310 nan 0.000 0.517 495 I N 1.928 122.466 120.570 -0.053 0.000 2.312 495 I HA 0.322 4.493 4.170 0.002 0.000 0.291 495 I C 1.405 177.454 176.117 -0.113 0.000 1.031 495 I CA -0.340 60.894 61.300 -0.110 0.000 1.293 495 I CB 1.273 39.166 38.000 -0.179 0.000 1.403 495 I HN 0.217 nan 8.210 nan 0.000 0.484 496 A N 5.434 128.196 122.820 -0.096 0.000 1.929 496 A HA -0.143 4.178 4.320 0.002 0.000 0.216 496 A C 1.121 178.648 177.584 -0.094 0.000 1.176 496 A CA 0.928 52.923 52.037 -0.070 0.000 0.628 496 A CB -0.401 18.582 19.000 -0.028 0.000 0.816 496 A HN 0.812 nan 8.150 nan 0.000 0.444 497 N N -0.070 118.533 118.700 -0.161 0.000 2.422 497 N HA 0.284 5.026 4.740 0.002 0.000 0.264 497 N C -2.133 173.255 175.510 -0.204 0.000 1.063 497 N CA -1.726 51.226 53.050 -0.163 0.000 0.959 497 N CB 1.378 39.749 38.487 -0.194 0.000 1.087 497 N HN -0.089 nan 8.380 nan 0.000 0.483 498 P HA -0.125 nan 4.420 nan 0.000 0.219 498 P C 0.195 177.438 177.300 -0.096 0.000 1.146 498 P CA 1.197 64.240 63.100 -0.094 0.000 0.808 498 P CB 0.267 31.940 31.700 -0.046 0.000 0.779 499 E N -0.581 119.571 120.200 -0.079 0.000 2.208 499 E HA -0.069 4.283 4.350 0.002 0.000 0.193 499 E C 2.073 178.606 176.600 -0.112 0.000 0.988 499 E CA 1.062 57.463 56.400 0.002 0.000 0.828 499 E CB -0.503 29.303 29.700 0.177 0.000 0.763 499 E HN 0.172 nan 8.360 nan 0.000 0.478 500 A N 0.448 122.947 122.820 -0.536 0.000 1.929 500 A HA -0.083 4.238 4.320 0.002 0.000 0.216 500 A C 2.382 179.758 177.584 -0.347 0.000 1.176 500 A CA 0.730 52.248 52.037 -0.865 0.000 0.628 500 A CB -0.393 17.682 19.000 -1.541 0.000 0.816 500 A HN 0.122 nan 8.150 nan 0.000 0.444 501 V N 0.239 120.004 119.914 -0.247 0.000 2.343 501 V HA -0.273 3.848 4.120 0.002 0.000 0.247 501 V C 2.639 178.710 176.094 -0.037 0.000 1.051 501 V CA 1.968 64.192 62.300 -0.127 0.000 1.036 501 V CB -0.763 30.981 31.823 -0.131 0.000 0.654 501 V HN 0.537 nan 8.190 nan 0.000 0.451 502 Q N -0.325 119.458 119.800 -0.027 0.000 2.234 502 Q HA -0.255 4.087 4.340 0.002 0.000 0.206 502 Q C 2.231 178.274 176.000 0.071 0.000 0.980 502 Q CA 1.504 57.324 55.803 0.029 0.000 0.869 502 Q CB -0.293 28.466 28.738 0.035 0.000 0.912 502 Q HN 0.687 nan 8.270 nan 0.000 0.436 503 Q N -0.317 119.527 119.800 0.074 0.000 2.369 503 Q HA 0.011 4.353 4.340 0.002 0.000 0.206 503 Q C 1.615 177.713 176.000 0.164 0.000 0.963 503 Q CA 0.380 56.245 55.803 0.103 0.000 0.894 503 Q CB 0.252 29.068 28.738 0.130 0.000 0.965 503 Q HN 0.355 nan 8.270 nan 0.000 0.475 504 L N 0.242 121.573 121.223 0.181 0.000 2.592 504 L HA 0.202 4.544 4.340 0.002 0.000 0.227 504 L C 0.310 177.287 176.870 0.178 0.000 1.127 504 L CA -0.019 54.972 54.840 0.253 0.000 0.884 504 L CB 0.399 42.596 42.059 0.230 0.000 1.065 504 L HN 0.095 nan 8.230 nan 0.000 0.457 505 I N 0.758 121.429 120.570 0.167 0.000 2.312 505 I HA 0.280 4.451 4.170 0.002 0.000 0.290 505 I C 0.591 176.777 176.117 0.115 0.000 1.008 505 I CA -0.390 60.960 61.300 0.084 0.000 1.226 505 I CB 1.444 39.498 38.000 0.090 0.000 1.371 505 I HN -0.065 nan 8.210 nan 0.000 0.468 506 A N 7.882 130.688 122.820 -0.023 0.000 2.440 506 A HA 0.402 4.724 4.320 0.002 0.000 0.251 506 A C -0.088 177.661 177.584 0.275 0.000 1.089 506 A CA -0.427 51.677 52.037 0.112 0.000 0.779 506 A CB 0.273 19.172 19.000 -0.168 0.000 1.022 506 A HN 0.591 nan 8.150 nan 0.000 0.492 507 K N 2.264 122.834 120.400 0.284 0.000 2.159 507 K HA 0.320 4.641 4.320 0.002 0.000 0.266 507 K C -0.564 176.100 176.600 0.108 0.000 0.975 507 K CA -0.859 55.556 56.287 0.214 0.000 0.865 507 K CB 1.856 34.427 32.500 0.118 0.000 1.087 507 K HN 0.608 nan 8.250 nan 0.000 0.446 508 L N 2.401 123.600 121.223 -0.040 0.000 2.578 508 L HA -0.067 4.275 4.340 0.002 0.000 0.279 508 L C -0.175 176.550 176.870 -0.242 0.000 1.227 508 L CA 0.970 55.537 54.840 -0.454 0.000 0.900 508 L CB -0.004 41.909 42.059 -0.243 0.000 1.144 508 L HN 0.554 nan 8.230 nan 0.000 0.496 509 D N 4.995 125.227 120.400 -0.280 0.000 2.404 509 D HA 0.182 4.823 4.640 0.002 0.000 0.267 509 D C 0.742 176.977 176.300 -0.109 0.000 1.194 509 D CA -0.397 53.529 54.000 -0.122 0.000 0.910 509 D CB 0.704 41.468 40.800 -0.060 0.000 1.090 509 D HN 0.504 nan 8.370 nan 0.000 0.511 510 M N 1.401 120.947 119.600 -0.090 0.000 2.279 510 M HA -0.082 4.399 4.480 0.002 0.000 0.264 510 M C 1.162 177.436 176.300 -0.043 0.000 1.062 510 M CA 0.748 56.009 55.300 -0.065 0.000 1.099 510 M CB -0.604 31.965 32.600 -0.050 0.000 1.394 510 M HN 0.388 nan 8.290 nan 0.000 0.426 511 N N 0.511 119.188 118.700 -0.038 0.000 2.309 511 N HA -0.129 4.613 4.740 0.002 0.000 0.182 511 N C 1.085 176.578 175.510 -0.028 0.000 1.018 511 N CA 0.949 53.981 53.050 -0.029 0.000 0.876 511 N CB -0.340 38.132 38.487 -0.024 0.000 0.972 511 N HN 0.376 nan 8.380 nan 0.000 0.434 512 N N 0.337 119.019 118.700 -0.030 0.000 2.299 512 N HA 0.149 4.891 4.740 0.002 0.000 0.187 512 N C -0.239 175.263 175.510 -0.012 0.000 1.099 512 N CA -0.165 52.872 53.050 -0.021 0.000 0.867 512 N CB 0.313 38.791 38.487 -0.014 0.000 0.974 512 N HN 0.141 nan 8.380 nan 0.000 0.477 513 A N 0.230 123.038 122.820 -0.019 0.000 2.386 513 A HA 0.314 4.635 4.320 0.002 0.000 0.248 513 A C -0.153 177.428 177.584 -0.004 0.000 1.082 513 A CA -0.200 51.831 52.037 -0.011 0.000 0.789 513 A CB 0.151 19.136 19.000 -0.025 0.000 1.025 513 A HN 0.222 nan 8.150 nan 0.000 0.490 514 N N 2.067 120.770 118.700 0.004 0.000 2.485 514 N HA 0.373 5.114 4.740 0.002 0.000 0.243 514 N C -2.842 172.669 175.510 0.002 0.000 0.987 514 N CA -1.455 51.598 53.050 0.005 0.000 0.940 514 N CB 0.929 39.423 38.487 0.011 0.000 1.122 514 N HN 0.284 nan 8.380 nan 0.000 0.509 515 P HA -0.033 nan 4.420 nan 0.000 0.264 515 P C 0.512 177.811 177.300 -0.001 0.000 1.179 515 P CA 0.244 63.342 63.100 -0.003 0.000 0.763 515 P CB 0.394 32.091 31.700 -0.004 0.000 0.806 516 M N -0.488 119.111 119.600 -0.001 0.000 2.762 516 M HA -0.255 4.227 4.480 0.002 0.000 0.190 516 M C 0.310 176.611 176.300 0.002 0.000 0.586 516 M CA 1.412 56.712 55.300 -0.001 0.000 0.620 516 M CB -2.152 30.448 32.600 -0.001 0.000 2.269 516 M HN 0.518 nan 8.290 nan 0.000 0.563 517 D N -0.544 119.858 120.400 0.003 0.000 3.001 517 D HA 0.251 4.892 4.640 0.002 0.000 0.183 517 D C 0.112 176.419 176.300 0.011 0.000 1.502 517 D CA 1.535 55.539 54.000 0.007 0.000 1.490 517 D CB 0.704 41.509 40.800 0.009 0.000 1.274 517 D HN 0.579 nan 8.370 nan 0.000 0.269 518 C N 0.734 120.043 119.300 0.016 0.000 3.173 518 C HA 0.819 5.280 4.460 0.002 0.000 0.310 518 C C -0.086 174.920 174.990 0.027 0.000 1.306 518 C CA -1.204 57.830 59.018 0.026 0.000 1.426 518 C CB 0.381 28.146 27.740 0.040 0.000 1.800 518 C HN 0.349 nan 8.230 nan 0.000 0.470 519 L N 1.710 122.956 121.223 0.039 0.000 2.472 519 L HA 0.842 5.184 4.340 0.002 0.000 0.256 519 L C 0.668 177.568 176.870 0.049 0.000 1.111 519 L CA -0.150 54.701 54.840 0.019 0.000 0.800 519 L CB 1.086 43.153 42.059 0.015 0.000 1.286 519 L HN 1.095 nan 8.230 nan 0.000 0.479 520 A N -0.240 122.564 122.820 -0.027 0.000 2.539 520 A HA 0.741 5.063 4.320 0.002 0.000 0.296 520 A C -1.940 175.539 177.584 -0.175 0.000 1.073 520 A CA -0.344 51.707 52.037 0.025 0.000 0.700 520 A CB 1.228 20.246 19.000 0.030 0.000 1.296 520 A HN 0.473 nan 8.150 nan 0.000 0.405 521 Y N -0.044 120.342 120.300 0.143 0.000 2.462 521 Y HA 0.698 5.249 4.550 0.002 0.000 0.346 521 Y C 0.267 176.252 175.900 0.141 0.000 0.976 521 Y CA -0.443 57.752 58.100 0.157 0.000 1.044 521 Y CB 2.244 40.837 38.460 0.222 0.000 1.230 521 Y HN 0.794 nan 8.280 nan 0.000 0.455 522 R N 2.619 123.264 120.500 0.243 0.000 2.445 522 R HA 0.598 4.940 4.340 0.002 0.000 0.308 522 R C -2.281 174.187 176.300 0.279 0.000 0.961 522 R CA -0.556 55.657 56.100 0.189 0.000 0.862 522 R CB 0.582 30.946 30.300 0.105 0.000 1.144 522 R HN 0.548 nan 8.270 nan 0.000 0.447 523 F N 4.135 124.117 119.950 0.053 0.000 2.828 523 F HA 0.396 4.924 4.527 0.002 0.000 0.355 523 F C -1.445 174.384 175.800 0.048 0.000 1.200 523 F CA -0.978 57.028 58.000 0.010 0.000 1.062 523 F CB 1.246 40.202 39.000 -0.072 0.000 1.351 523 F HN 0.561 nan 8.300 nan 0.000 0.504 524 D N 6.281 126.475 120.400 -0.344 0.000 2.175 524 D HA 0.527 5.169 4.640 0.002 0.000 0.248 524 D C -0.178 175.779 176.300 -0.572 0.000 1.047 524 D CA 0.167 53.981 54.000 -0.310 0.000 0.883 524 D CB 2.279 42.978 40.800 -0.167 0.000 1.180 524 D HN 0.409 nan 8.370 nan 0.000 0.438 525 I N 0.803 121.147 120.570 -0.377 0.000 2.569 525 I HA 0.343 4.514 4.170 0.002 0.000 0.296 525 I C -0.566 175.454 176.117 -0.162 0.000 1.028 525 I CA -1.063 60.029 61.300 -0.347 0.000 1.082 525 I CB 2.246 40.083 38.000 -0.272 0.000 1.264 525 I HN -0.095 nan 8.210 nan 0.000 0.429 526 V N 6.432 126.279 119.914 -0.112 0.000 2.444 526 V HA 0.465 4.587 4.120 0.002 0.000 0.294 526 V C -0.001 176.089 176.094 -0.007 0.000 1.022 526 V CA -0.524 61.744 62.300 -0.054 0.000 0.850 526 V CB 1.519 33.306 31.823 -0.059 0.000 0.992 526 V HN 0.474 nan 8.190 nan 0.000 0.426 527 L N 3.514 124.747 121.223 0.016 0.000 2.358 527 L HA 0.630 4.971 4.340 0.002 0.000 0.268 527 L C 0.686 177.597 176.870 0.069 0.000 1.032 527 L CA -1.050 53.820 54.840 0.050 0.000 0.805 527 L CB 0.902 42.995 42.059 0.056 0.000 1.253 527 L HN 0.497 nan 8.230 nan 0.000 0.452 528 R N 0.487 121.044 120.500 0.094 0.000 2.566 528 R HA 0.055 4.397 4.340 0.002 0.000 0.273 528 R C 0.320 176.753 176.300 0.222 0.000 0.981 528 R CA 0.116 56.298 56.100 0.136 0.000 1.091 528 R CB -0.007 30.393 30.300 0.168 0.000 0.924 528 R HN 0.832 nan 8.270 nan 0.000 0.411 529 G N 2.012 110.886 108.800 0.124 0.000 2.380 529 G HA2 -0.015 3.946 3.960 0.002 0.000 0.242 529 G HA3 -0.015 3.946 3.960 0.002 0.000 0.242 529 G C -0.538 174.594 174.900 0.386 0.000 1.298 529 G CA -0.321 44.899 45.100 0.199 0.000 0.878 529 G HN 0.578 nan 8.290 nan 0.000 0.542 530 Q N 0.981 120.983 119.800 0.336 0.000 2.274 530 Q HA 0.643 4.984 4.340 0.002 0.000 0.260 530 Q C 0.068 175.958 176.000 -0.183 0.000 0.974 530 Q CA -0.958 54.768 55.803 -0.129 0.000 0.876 530 Q CB 1.251 29.903 28.738 -0.143 0.000 1.297 530 Q HN 0.785 nan 8.270 nan 0.000 0.446 531 R N -0.412 119.891 120.500 -0.328 0.000 2.764 531 R HA 0.731 5.073 4.340 0.002 0.000 0.270 531 R C -1.348 174.767 176.300 -0.309 0.000 1.014 531 R CA -0.892 55.018 56.100 -0.317 0.000 0.904 531 R CB 0.621 30.769 30.300 -0.253 0.000 1.236 531 R HN 0.452 nan 8.270 nan 0.000 0.466 532 K N 0.425 120.671 120.400 -0.257 0.000 2.154 532 K HA 0.332 4.653 4.320 0.002 0.000 0.264 532 K C 0.303 176.740 176.600 -0.271 0.000 1.008 532 K CA -0.037 56.119 56.287 -0.218 0.000 0.937 532 K CB 0.431 32.835 32.500 -0.159 0.000 1.002 532 K HN 0.777 nan 8.250 nan 0.000 0.469 533 T N -0.504 113.915 114.554 -0.224 0.000 2.860 533 T HA 0.511 4.862 4.350 0.002 0.000 0.299 533 T C 0.008 174.586 174.700 -0.203 0.000 1.045 533 T CA 0.149 62.103 62.100 -0.244 0.000 1.071 533 T CB 0.167 68.957 68.868 -0.130 0.000 0.985 533 T HN 1.114 nan 8.240 nan 0.000 0.537 534 H N -1.196 117.846 119.070 -0.048 0.000 3.038 534 H HA 0.448 5.006 4.556 0.002 0.000 0.362 534 H C -0.366 174.986 175.328 0.040 0.000 1.167 534 H CA -2.498 53.475 56.048 -0.126 0.000 1.197 534 H CB -0.294 29.425 29.762 -0.071 0.000 1.840 534 H HN 0.601 nan 8.280 nan 0.000 0.540 535 F N -0.886 119.159 119.950 0.159 0.000 3.105 535 F HA -0.279 4.249 4.527 0.002 0.000 0.280 535 F C 0.656 176.503 175.800 0.078 0.000 0.894 535 F CA 1.295 59.344 58.000 0.082 0.000 0.992 535 F CB -1.566 37.457 39.000 0.038 0.000 1.047 535 F HN 0.697 nan 8.300 nan 0.000 0.607 536 E N 0.000 120.296 120.200 0.160 0.000 2.725 536 E HA 0.000 4.351 4.350 0.002 0.000 0.291 536 E CA 0.000 56.464 56.400 0.107 0.000 0.976 536 E CB 0.000 29.730 29.700 0.050 0.000 0.812 536 E HN 0.000 nan 8.360 nan 0.000 0.440