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 1wdi_1_A DATA FIRST_RESID 2 DATA SEQUENCE EGLEAYDYHL PPEQIAQEGV EPRDMARLMV VYREGPFRVA HKRVRDLPEF DATA SEQUENCE LRPGDVLVFN ESKVIPARLL ARKPTGGKVE ILLVRERXXX XXXALLGPAR DATA SEQUENCE KAPPGTRLLL LSPKDLAPVP GLQAEVVAVE EDXXXXXXXX XXLVAHLEEV DATA SEQUENCE GEVPXXXXXX XXXXXXXXXX XXXXXXXXXA APTAGLHFTP ELLERLREMG DATA SEQUENCE VELRFLTLHV GPGTFRPXXX XXXXXXMHAE PYAIPEEVAE AVNRAKAEGR DATA SEQUENCE RVVAVGTTVV RALESAYREG VGVVAGEGET RLFIRPPYTF KVVDALFTNF DATA SEQUENCE HLPRSTLLML VAAFLGRERT LEAYRLAVAE GYRFYSLGDA MLIL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.631 176.600 0.052 0.000 1.382 2 E CA 0.000 56.416 56.400 0.026 0.000 0.976 2 E CB 0.000 29.712 29.700 0.019 0.000 0.812 3 G N 1.131 109.974 108.800 0.072 0.000 2.574 3 G HA2 -0.350 3.610 3.960 0.000 0.000 0.301 3 G HA3 -0.350 3.610 3.960 0.000 0.000 0.301 3 G C 0.683 175.685 174.900 0.170 0.000 1.166 3 G CA 0.707 45.871 45.100 0.107 0.000 0.971 3 G HN 0.597 nan 8.290 nan 0.000 0.542 4 L N 2.171 123.481 121.223 0.145 0.000 2.478 4 L HA 0.329 4.669 4.340 0.000 0.000 0.223 4 L C 2.435 179.411 176.870 0.177 0.000 1.140 4 L CA 2.430 57.378 54.840 0.180 0.000 0.842 4 L CB -0.439 41.683 42.059 0.106 0.000 0.953 4 L HN 0.661 nan 8.230 nan 0.000 0.452 5 E N -0.707 119.560 120.200 0.113 0.000 2.347 5 E HA -0.063 4.287 4.350 0.000 0.000 0.196 5 E C 2.054 178.684 176.600 0.050 0.000 1.008 5 E CA 0.650 57.094 56.400 0.073 0.000 0.852 5 E CB -0.058 29.667 29.700 0.043 0.000 0.783 5 E HN 0.600 nan 8.360 nan 0.000 0.505 6 A N 0.385 123.226 122.820 0.035 0.000 2.119 6 A HA -0.097 4.223 4.320 0.000 0.000 0.217 6 A C 0.731 178.113 177.584 -0.337 0.000 1.153 6 A CA 0.768 52.707 52.037 -0.162 0.000 0.692 6 A CB -0.173 18.678 19.000 -0.248 0.000 0.799 6 A HN 0.232 nan 8.150 nan 0.000 0.458 7 Y N -0.355 119.977 120.300 0.053 0.000 2.736 7 Y HA 0.357 4.908 4.550 0.000 0.000 0.293 7 Y C -0.188 175.771 175.900 0.098 0.000 1.062 7 Y CA -1.361 56.779 58.100 0.067 0.000 1.247 7 Y CB 0.200 38.695 38.460 0.059 0.000 1.200 7 Y HN 0.140 nan 8.280 nan 0.000 0.552 8 D N 0.606 121.110 120.400 0.175 0.000 2.252 8 D HA 0.426 5.066 4.640 0.000 0.000 0.245 8 D C -0.935 175.490 176.300 0.209 0.000 1.009 8 D CA -0.388 53.690 54.000 0.129 0.000 0.870 8 D CB 1.371 42.212 40.800 0.067 0.000 1.251 8 D HN 0.160 nan 8.370 nan 0.000 0.460 9 Y N -0.664 119.681 120.300 0.075 0.000 2.641 9 Y HA 0.411 4.961 4.550 0.000 0.000 0.333 9 Y C -1.519 174.437 175.900 0.094 0.000 1.174 9 Y CA -1.280 56.875 58.100 0.092 0.000 1.057 9 Y CB 0.569 39.101 38.460 0.121 0.000 1.322 9 Y HN 0.352 nan 8.280 nan 0.000 0.457 10 H N 2.787 121.923 119.070 0.110 0.000 2.742 10 H HA 0.511 5.067 4.556 0.000 0.000 0.302 10 H C -1.458 173.861 175.328 -0.015 0.000 1.069 10 H CA -0.481 55.555 56.048 -0.021 0.000 1.446 10 H CB 1.147 30.921 29.762 0.020 0.000 1.462 10 H HN 0.777 nan 8.280 nan 0.000 0.499 11 L N 8.582 129.395 121.223 -0.683 0.000 2.324 11 L HA 0.466 4.806 4.340 0.000 0.000 0.274 11 L C -2.668 173.802 176.870 -0.668 0.000 1.012 11 L CA -2.177 52.295 54.840 -0.614 0.000 0.859 11 L CB 1.052 42.786 42.059 -0.542 0.000 1.224 11 L HN 0.572 nan 8.230 nan 0.000 0.429 12 P HA 0.127 nan 4.420 nan 0.000 0.260 12 P C -2.109 175.050 177.300 -0.235 0.000 1.185 12 P CA -0.748 62.144 63.100 -0.346 0.000 0.763 12 P CB 0.281 31.881 31.700 -0.167 0.000 0.776 13 P HA -0.210 nan 4.420 nan 0.000 0.218 13 P C 0.899 178.155 177.300 -0.072 0.000 1.146 13 P CA 1.414 64.445 63.100 -0.115 0.000 0.813 13 P CB 0.031 31.685 31.700 -0.077 0.000 0.778 14 E N -0.573 119.594 120.200 -0.056 0.000 2.204 14 E HA -0.153 4.197 4.350 0.000 0.000 0.194 14 E C 1.669 178.266 176.600 -0.005 0.000 0.989 14 E CA 0.893 57.280 56.400 -0.022 0.000 0.824 14 E CB -0.735 28.957 29.700 -0.013 0.000 0.756 14 E HN 0.438 nan 8.360 nan 0.000 0.477 15 Q N -0.022 119.762 119.800 -0.027 0.000 2.365 15 Q HA 0.145 4.485 4.340 0.000 0.000 0.203 15 Q C -0.172 175.903 176.000 0.125 0.000 0.929 15 Q CA 0.038 55.864 55.803 0.038 0.000 0.948 15 Q CB 0.267 29.005 28.738 -0.000 0.000 1.043 15 Q HN 0.314 nan 8.270 nan 0.000 0.505 16 I N 1.849 122.461 120.570 0.071 0.000 2.281 16 I HA 0.172 4.342 4.170 0.000 0.000 0.293 16 I C 0.170 176.373 176.117 0.143 0.000 1.085 16 I CA -0.814 60.568 61.300 0.135 0.000 1.257 16 I CB 0.760 38.774 38.000 0.023 0.000 1.430 16 I HN 0.027 nan 8.210 nan 0.000 0.489 17 A N 6.642 129.581 122.820 0.198 0.000 2.573 17 A HA -0.034 4.286 4.320 0.000 0.000 0.250 17 A C 1.045 178.716 177.584 0.144 0.000 1.049 17 A CA 0.236 52.369 52.037 0.160 0.000 0.767 17 A CB 0.152 19.256 19.000 0.175 0.000 0.965 17 A HN 0.727 nan 8.150 nan 0.000 0.514 18 Q N 0.759 120.619 119.800 0.100 0.000 2.356 18 Q HA 0.088 4.428 4.340 0.000 0.000 0.205 18 Q C 0.083 176.130 176.000 0.079 0.000 0.901 18 Q CA 1.063 56.917 55.803 0.085 0.000 0.938 18 Q CB 0.332 29.105 28.738 0.058 0.000 1.081 18 Q HN 1.011 nan 8.270 nan 0.000 0.517 19 E N -1.673 118.575 120.200 0.080 0.000 2.375 19 E HA 0.601 4.952 4.350 0.000 0.000 0.280 19 E C -0.597 176.047 176.600 0.073 0.000 0.972 19 E CA -0.831 55.610 56.400 0.068 0.000 0.782 19 E CB 0.683 30.413 29.700 0.051 0.000 1.229 19 E HN -0.032 nan 8.360 nan 0.000 0.439 20 G N 0.740 109.580 108.800 0.066 0.000 2.537 20 G HA2 0.443 4.403 3.960 0.000 0.000 0.273 20 G HA3 0.443 4.403 3.960 0.000 0.000 0.273 20 G C -0.282 174.657 174.900 0.065 0.000 1.189 20 G CA -0.603 44.541 45.100 0.073 0.000 0.881 20 G HN 0.281 nan 8.290 nan 0.000 0.535 21 V N 0.696 120.656 119.914 0.075 0.000 2.785 21 V HA 0.385 4.505 4.120 0.000 0.000 0.300 21 V C -0.245 175.882 176.094 0.055 0.000 1.062 21 V CA -0.417 61.918 62.300 0.059 0.000 1.029 21 V CB 1.642 33.499 31.823 0.057 0.000 1.024 21 V HN 0.656 nan 8.190 nan 0.000 0.477 22 E N 2.615 122.840 120.200 0.041 0.000 2.246 22 E HA 0.473 4.823 4.350 0.000 0.000 0.266 22 E C -2.489 174.128 176.600 0.029 0.000 0.880 22 E CA -1.666 54.755 56.400 0.036 0.000 0.762 22 E CB 1.918 31.636 29.700 0.030 0.000 1.180 22 E HN 0.516 nan 8.360 nan 0.000 0.416 23 P HA 0.240 nan 4.420 nan 0.000 0.272 23 P C 0.773 178.104 177.300 0.051 0.000 1.240 23 P CA -0.349 62.773 63.100 0.036 0.000 0.791 23 P CB 0.983 32.701 31.700 0.030 0.000 0.978 24 R N 0.996 121.535 120.500 0.064 0.000 2.120 24 R HA -0.121 4.220 4.340 0.000 0.000 0.234 24 R C 0.966 177.336 176.300 0.117 0.000 1.123 24 R CA 1.605 57.765 56.100 0.100 0.000 0.975 24 R CB -0.512 29.849 30.300 0.102 0.000 0.866 24 R HN 0.636 nan 8.270 nan 0.000 0.446 25 D N -0.359 120.079 120.400 0.064 0.000 2.324 25 D HA -0.078 4.562 4.640 0.000 0.000 0.235 25 D C 1.206 177.514 176.300 0.015 0.000 1.095 25 D CA 0.429 54.442 54.000 0.021 0.000 0.871 25 D CB 0.120 40.904 40.800 -0.026 0.000 0.906 25 D HN 0.049 nan 8.370 nan 0.000 0.522 26 M N 0.361 119.980 119.600 0.031 0.000 2.428 26 M HA 0.318 4.798 4.480 0.000 0.000 0.239 26 M C 0.667 176.972 176.300 0.008 0.000 1.121 26 M CA -0.363 54.946 55.300 0.015 0.000 1.019 26 M CB -0.170 32.439 32.600 0.015 0.000 1.485 26 M HN 0.068 nan 8.290 nan 0.000 0.484 27 A N 1.482 124.319 122.820 0.030 0.000 2.466 27 A HA 0.221 4.542 4.320 0.000 0.000 0.238 27 A C 0.440 178.000 177.584 -0.040 0.000 1.074 27 A CA -0.053 51.992 52.037 0.013 0.000 0.774 27 A CB 0.235 19.271 19.000 0.060 0.000 1.015 27 A HN 0.440 nan 8.150 nan 0.000 0.498 28 R N -0.604 119.860 120.500 -0.061 0.000 2.679 28 R HA 0.402 4.742 4.340 0.000 0.000 0.269 28 R C -0.860 175.459 176.300 0.032 0.000 1.076 28 R CA -0.331 55.733 56.100 -0.060 0.000 1.160 28 R CB 0.344 30.484 30.300 -0.267 0.000 1.054 28 R HN 0.523 nan 8.270 nan 0.000 0.507 29 L N 2.595 123.864 121.223 0.077 0.000 2.404 29 L HA 0.361 4.701 4.340 0.000 0.000 0.272 29 L C -0.979 175.913 176.870 0.037 0.000 0.980 29 L CA -0.248 54.587 54.840 -0.009 0.000 0.836 29 L CB 1.794 43.802 42.059 -0.086 0.000 1.238 29 L HN 0.610 nan 8.230 nan 0.000 0.408 30 M N 5.884 125.466 119.600 -0.031 0.000 2.113 30 M HA 0.518 4.998 4.480 0.000 0.000 0.352 30 M C -1.453 174.616 176.300 -0.386 0.000 1.170 30 M CA -0.569 54.638 55.300 -0.156 0.000 1.053 30 M CB 1.029 33.466 32.600 -0.273 0.000 1.601 30 M HN 0.459 nan 8.290 nan 0.000 0.459 31 V N 6.162 125.798 119.914 -0.464 0.000 2.383 31 V HA 0.514 4.634 4.120 0.000 0.000 0.275 31 V C -0.440 175.314 176.094 -0.567 0.000 1.036 31 V CA -0.562 61.357 62.300 -0.635 0.000 0.889 31 V CB 1.310 32.559 31.823 -0.956 0.000 0.985 31 V HN 0.703 nan 8.190 nan 0.000 0.459 32 V N 6.344 125.908 119.914 -0.583 0.000 2.876 32 V HA 0.640 4.760 4.120 0.000 0.000 0.312 32 V C -1.539 174.239 176.094 -0.527 0.000 1.085 32 V CA -0.544 61.476 62.300 -0.467 0.000 0.945 32 V CB 2.288 33.906 31.823 -0.343 0.000 1.017 32 V HN 0.730 nan 8.190 nan 0.000 0.428 33 Y N 5.190 125.361 120.300 -0.215 0.000 2.342 33 Y HA 0.555 5.105 4.550 0.000 0.000 0.334 33 Y C 1.393 177.216 175.900 -0.129 0.000 1.067 33 Y CA -0.615 57.397 58.100 -0.145 0.000 1.128 33 Y CB 1.650 40.039 38.460 -0.118 0.000 1.200 33 Y HN 0.583 nan 8.280 nan 0.000 0.464 34 R N 0.972 121.462 120.500 -0.017 0.000 2.092 34 R HA -0.033 4.307 4.340 0.000 0.000 0.231 34 R C -0.247 176.031 176.300 -0.036 0.000 1.119 34 R CA 1.086 57.131 56.100 -0.092 0.000 0.970 34 R CB 0.080 30.236 30.300 -0.239 0.000 0.864 34 R HN 0.719 nan 8.270 nan 0.000 0.440 35 E N -0.735 119.467 120.200 0.003 0.000 2.243 35 E HA 0.472 4.822 4.350 0.000 0.000 0.260 35 E C 0.032 176.637 176.600 0.007 0.000 0.985 35 E CA -0.342 56.057 56.400 -0.001 0.000 0.858 35 E CB 1.493 31.185 29.700 -0.013 0.000 1.210 35 E HN 0.225 nan 8.360 nan 0.000 0.411 36 G N 1.071 109.866 108.800 -0.009 0.000 2.750 36 G HA2 -0.194 3.766 3.960 0.000 0.000 0.228 36 G HA3 -0.194 3.766 3.960 0.000 0.000 0.228 36 G C -2.448 172.454 174.900 0.003 0.000 1.367 36 G CA -1.076 44.010 45.100 -0.022 0.000 0.871 36 G HN 0.434 nan 8.290 nan 0.000 0.560 37 P HA 0.393 nan 4.420 nan 0.000 0.270 37 P C 0.107 177.460 177.300 0.088 0.000 1.223 37 P CA -0.342 62.788 63.100 0.050 0.000 0.785 37 P CB 0.246 31.964 31.700 0.029 0.000 0.923 38 F N 3.047 123.000 119.950 0.005 0.000 2.578 38 F HA 0.177 4.705 4.527 0.000 0.000 0.381 38 F C 0.873 176.687 175.800 0.025 0.000 1.069 38 F CA 0.408 58.421 58.000 0.021 0.000 1.231 38 F CB 0.117 39.128 39.000 0.018 0.000 1.086 38 F HN 0.240 nan 8.300 nan 0.000 0.564 39 R N 5.566 125.787 120.500 -0.464 0.000 2.579 39 R HA 0.674 5.014 4.340 0.000 0.000 0.260 39 R C -2.186 173.931 176.300 -0.306 0.000 1.103 39 R CA -1.031 54.895 56.100 -0.290 0.000 0.942 39 R CB 0.959 31.185 30.300 -0.124 0.000 1.251 39 R HN 0.560 nan 8.270 nan 0.000 0.450 40 V N -1.374 118.367 119.914 -0.288 0.000 3.130 40 V HA 1.004 5.124 4.120 0.000 0.000 0.310 40 V C -0.846 175.088 176.094 -0.267 0.000 1.158 40 V CA -0.644 61.466 62.300 -0.316 0.000 1.029 40 V CB 1.940 33.483 31.823 -0.468 0.000 1.057 40 V HN 1.097 nan 8.190 nan 0.000 0.436 41 A N 1.309 123.948 122.820 -0.301 0.000 2.343 41 A HA 0.790 5.110 4.320 0.000 0.000 0.316 41 A C -0.745 176.662 177.584 -0.294 0.000 1.104 41 A CA -0.597 51.329 52.037 -0.184 0.000 0.768 41 A CB 0.869 19.886 19.000 0.029 0.000 1.213 41 A HN 1.009 nan 8.150 nan 0.000 0.456 42 H N 3.203 122.316 119.070 0.071 0.000 2.741 42 H HA 0.345 4.901 4.556 0.000 0.000 0.282 42 H C -0.093 175.274 175.328 0.065 0.000 1.122 42 H CA -0.021 56.087 56.048 0.100 0.000 1.293 42 H CB 0.668 30.491 29.762 0.102 0.000 1.415 42 H HN 0.579 nan 8.280 nan 0.000 0.472 43 K N 2.027 122.503 120.400 0.127 0.000 2.082 43 K HA 0.572 4.892 4.320 0.000 0.000 0.246 43 K C 0.262 176.894 176.600 0.054 0.000 1.061 43 K CA -0.906 55.438 56.287 0.096 0.000 0.952 43 K CB 1.852 34.422 32.500 0.117 0.000 1.513 43 K HN 0.411 nan 8.250 nan 0.000 0.631 44 R N -0.338 120.188 120.500 0.045 0.000 2.837 44 R HA 0.315 4.655 4.340 0.000 0.000 0.271 44 R C 1.290 177.597 176.300 0.011 0.000 0.993 44 R CA -0.612 55.495 56.100 0.012 0.000 0.931 44 R CB 1.590 31.895 30.300 0.008 0.000 1.206 44 R HN 0.132 nan 8.270 nan 0.000 0.474 45 V N 2.125 122.029 119.914 -0.017 0.000 2.392 45 V HA -0.297 3.823 4.120 0.000 0.000 0.249 45 V C 2.309 178.368 176.094 -0.058 0.000 1.059 45 V CA 2.318 64.602 62.300 -0.027 0.000 1.051 45 V CB -0.765 31.023 31.823 -0.057 0.000 0.658 45 V HN 0.719 nan 8.190 nan 0.000 0.455 46 R N 0.391 120.871 120.500 -0.033 0.000 2.241 46 R HA -0.147 4.193 4.340 0.000 0.000 0.224 46 R C 1.201 177.511 176.300 0.016 0.000 1.101 46 R CA 1.786 57.872 56.100 -0.023 0.000 0.995 46 R CB -0.526 29.771 30.300 -0.004 0.000 0.870 46 R HN 0.423 nan 8.270 nan 0.000 0.463 47 D N 0.825 121.260 120.400 0.059 0.000 2.340 47 D HA -0.038 4.603 4.640 0.000 0.000 0.220 47 D C 1.616 178.041 176.300 0.209 0.000 1.039 47 D CA 0.102 54.178 54.000 0.126 0.000 0.866 47 D CB 0.192 41.109 40.800 0.195 0.000 0.913 47 D HN 0.161 nan 8.370 nan 0.000 0.523 48 L N 1.815 123.127 121.223 0.148 0.000 2.051 48 L HA -0.152 4.188 4.340 0.000 0.000 0.214 48 L C -0.945 176.034 176.870 0.181 0.000 1.076 48 L CA 2.183 57.132 54.840 0.182 0.000 0.758 48 L CB -1.341 40.729 42.059 0.019 0.000 0.890 48 L HN -0.042 nan 8.230 nan 0.000 0.433 49 P HA -0.189 nan 4.420 nan 0.000 0.217 49 P C 1.307 178.608 177.300 0.001 0.000 1.148 49 P CA 1.546 64.677 63.100 0.051 0.000 0.828 49 P CB -0.053 31.665 31.700 0.029 0.000 0.783 50 E N -1.798 118.369 120.200 -0.056 0.000 2.153 50 E HA -0.141 4.209 4.350 0.000 0.000 0.194 50 E C 1.053 177.372 176.600 -0.467 0.000 0.988 50 E CA 0.964 57.183 56.400 -0.301 0.000 0.811 50 E CB -0.382 29.015 29.700 -0.505 0.000 0.746 50 E HN 0.359 nan 8.360 nan 0.000 0.466 51 F N -0.045 119.912 119.950 0.012 0.000 2.727 51 F HA 0.203 4.730 4.527 0.001 0.000 0.302 51 F C 0.875 176.683 175.800 0.012 0.000 1.097 51 F CA 0.014 58.022 58.000 0.014 0.000 1.330 51 F CB 0.363 39.358 39.000 -0.009 0.000 1.084 51 F HN -0.156 nan 8.300 nan 0.000 0.578 52 L N 0.619 121.914 121.223 0.119 0.000 2.347 52 L HA 0.667 5.007 4.340 0.000 0.000 0.268 52 L C -0.101 176.792 176.870 0.038 0.000 1.019 52 L CA -1.147 53.740 54.840 0.079 0.000 0.806 52 L CB 1.595 43.696 42.059 0.071 0.000 1.339 52 L HN -0.060 nan 8.230 nan 0.000 0.463 53 R N -0.065 120.454 120.500 0.032 0.000 2.710 53 R HA 0.477 4.817 4.340 0.000 0.000 0.270 53 R C -3.088 173.224 176.300 0.019 0.000 1.021 53 R CA -1.891 54.221 56.100 0.019 0.000 0.889 53 R CB 1.237 31.547 30.300 0.016 0.000 1.243 53 R HN 0.191 nan 8.270 nan 0.000 0.464 54 P HA -0.045 nan 4.420 nan 0.000 0.262 54 P C 0.552 177.862 177.300 0.017 0.000 1.182 54 P CA 1.641 64.751 63.100 0.016 0.000 0.761 54 P CB 0.609 32.317 31.700 0.013 0.000 0.795 55 G N 2.385 111.195 108.800 0.018 0.000 2.259 55 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 55 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 55 G C -0.017 174.892 174.900 0.014 0.000 1.001 55 G CA -0.269 44.841 45.100 0.016 0.000 0.627 55 G HN 0.517 nan 8.290 nan 0.000 0.501 56 D N 0.576 120.985 120.400 0.014 0.000 2.443 56 D HA 0.411 5.051 4.640 0.000 0.000 0.239 56 D C 0.432 176.730 176.300 -0.003 0.000 1.136 56 D CA 0.416 54.420 54.000 0.007 0.000 0.879 56 D CB 1.649 42.455 40.800 0.010 0.000 1.195 56 D HN 0.219 nan 8.370 nan 0.000 0.443 57 V N 3.717 123.619 119.914 -0.020 0.000 2.334 57 V HA 0.155 4.275 4.120 0.000 0.000 0.281 57 V C -0.078 175.961 176.094 -0.092 0.000 1.016 57 V CA -0.808 61.471 62.300 -0.035 0.000 0.832 57 V CB 1.370 33.179 31.823 -0.024 0.000 0.999 57 V HN 0.279 nan 8.190 nan 0.000 0.439 58 L N 7.066 128.216 121.223 -0.121 0.000 2.257 58 L HA 0.537 4.877 4.340 0.000 0.000 0.290 58 L C -0.203 176.439 176.870 -0.379 0.000 1.044 58 L CA 0.272 54.939 54.840 -0.288 0.000 0.810 58 L CB 1.482 43.381 42.059 -0.265 0.000 1.193 58 L HN 0.446 nan 8.230 nan 0.000 0.425 59 V N 6.160 125.793 119.914 -0.468 0.000 2.370 59 V HA 0.481 4.601 4.120 0.000 0.000 0.283 59 V C -0.164 175.586 176.094 -0.574 0.000 1.023 59 V CA -0.476 61.593 62.300 -0.385 0.000 0.857 59 V CB 1.005 32.698 31.823 -0.218 0.000 0.985 59 V HN 0.472 nan 8.190 nan 0.000 0.443 60 F N 2.579 122.206 119.950 -0.538 0.000 2.572 60 F HA 0.610 5.137 4.527 0.000 0.000 0.342 60 F C 0.305 175.966 175.800 -0.231 0.000 1.064 60 F CA -1.094 56.624 58.000 -0.471 0.000 1.008 60 F CB 1.446 40.001 39.000 -0.742 0.000 1.303 60 F HN 0.603 nan 8.300 nan 0.000 0.492 61 N N -0.369 118.408 118.700 0.128 0.000 2.284 61 N HA 0.450 5.190 4.740 0.000 0.000 0.300 61 N C -2.013 173.603 175.510 0.176 0.000 1.047 61 N CA -0.720 52.400 53.050 0.116 0.000 0.821 61 N CB 1.687 40.201 38.487 0.045 0.000 1.337 61 N HN 0.659 nan 8.380 nan 0.000 0.482 62 E N 1.240 121.543 120.200 0.172 0.000 2.185 62 E HA 0.408 4.758 4.350 0.000 0.000 0.261 62 E C -1.053 175.590 176.600 0.072 0.000 0.879 62 E CA -0.993 55.481 56.400 0.124 0.000 0.756 62 E CB 1.228 30.988 29.700 0.099 0.000 1.152 62 E HN 0.408 nan 8.360 nan 0.000 0.416 63 S N 2.978 118.713 115.700 0.058 0.000 2.549 63 S HA 0.061 4.531 4.470 0.000 0.000 0.283 63 S C -0.224 174.412 174.600 0.061 0.000 1.320 63 S CA -0.237 57.997 58.200 0.057 0.000 1.058 63 S CB 0.441 63.672 63.200 0.052 0.000 0.882 63 S HN 0.490 nan 8.310 nan 0.000 0.498 64 K N 3.104 123.559 120.400 0.092 0.000 2.413 64 K HA 0.426 4.746 4.320 0.000 0.000 0.257 64 K C -1.163 175.516 176.600 0.132 0.000 0.946 64 K CA -0.617 55.737 56.287 0.112 0.000 0.823 64 K CB 1.007 33.603 32.500 0.160 0.000 1.109 64 K HN 0.383 nan 8.250 nan 0.000 0.427 65 V N 5.939 125.904 119.914 0.086 0.000 2.614 65 V HA 0.213 4.333 4.120 0.000 0.000 0.291 65 V C 0.341 176.469 176.094 0.058 0.000 1.049 65 V CA -0.207 62.138 62.300 0.075 0.000 1.038 65 V CB 0.913 32.766 31.823 0.051 0.000 0.980 65 V HN 0.688 nan 8.190 nan 0.000 0.481 66 I N 7.215 127.816 120.570 0.053 0.000 2.371 66 I HA 0.321 4.491 4.170 0.000 0.000 0.282 66 I C -2.290 173.834 176.117 0.011 0.000 1.031 66 I CA -1.865 59.439 61.300 0.007 0.000 1.180 66 I CB 1.751 39.731 38.000 -0.034 0.000 1.336 66 I HN 0.449 nan 8.210 nan 0.000 0.467 67 P HA 0.063 nan 4.420 nan 0.000 0.271 67 P C -0.712 176.571 177.300 -0.029 0.000 1.238 67 P CA -0.215 62.875 63.100 -0.016 0.000 0.794 67 P CB 0.665 32.354 31.700 -0.018 0.000 0.959 68 A N 1.272 124.063 122.820 -0.048 0.000 2.303 68 A HA 0.553 4.873 4.320 0.000 0.000 0.320 68 A C -0.274 177.280 177.584 -0.050 0.000 1.192 68 A CA -0.574 51.427 52.037 -0.059 0.000 0.821 68 A CB 0.503 19.440 19.000 -0.104 0.000 1.188 68 A HN 0.349 nan 8.150 nan 0.000 0.492 69 R N 2.494 122.970 120.500 -0.040 0.000 2.248 69 R HA 0.511 4.851 4.340 0.000 0.000 0.337 69 R C -1.211 175.067 176.300 -0.036 0.000 1.085 69 R CA 0.231 56.310 56.100 -0.034 0.000 0.934 69 R CB -0.628 29.656 30.300 -0.027 0.000 1.034 69 R HN 0.651 nan 8.270 nan 0.000 0.465 70 L N 6.063 127.264 121.223 -0.037 0.000 2.346 70 L HA 0.534 4.874 4.340 0.000 0.000 0.274 70 L C -0.518 176.335 176.870 -0.028 0.000 1.007 70 L CA -1.319 53.499 54.840 -0.036 0.000 0.818 70 L CB 1.738 43.770 42.059 -0.045 0.000 1.284 70 L HN 0.523 nan 8.230 nan 0.000 0.424 71 L N 0.663 121.871 121.223 -0.024 0.000 2.325 71 L HA 0.988 5.328 4.340 0.000 0.000 0.281 71 L C -0.368 176.491 176.870 -0.019 0.000 1.004 71 L CA -0.332 54.497 54.840 -0.020 0.000 0.823 71 L CB 1.539 43.588 42.059 -0.017 0.000 1.236 71 L HN 0.668 nan 8.230 nan 0.000 0.415 72 A N 4.230 127.039 122.820 -0.017 0.000 2.858 72 A HA 0.947 5.267 4.320 0.000 0.000 0.232 72 A C -0.540 177.036 177.584 -0.013 0.000 1.258 72 A CA -0.872 51.155 52.037 -0.016 0.000 0.909 72 A CB 1.548 20.538 19.000 -0.017 0.000 1.491 72 A HN 0.851 nan 8.150 nan 0.000 0.472 73 R N 0.142 120.635 120.500 -0.012 0.000 3.262 73 R HA 0.133 4.473 4.340 0.000 0.000 0.270 73 R C -1.661 174.634 176.300 -0.009 0.000 1.147 73 R CA -0.355 55.740 56.100 -0.010 0.000 1.189 73 R CB 0.601 30.896 30.300 -0.009 0.000 1.271 73 R HN 0.777 nan 8.270 nan 0.000 0.447 74 K N 4.748 125.143 120.400 -0.008 0.000 2.414 74 K HA 0.079 4.399 4.320 0.000 0.000 0.272 74 K C -1.729 174.867 176.600 -0.007 0.000 0.993 74 K CA -1.328 54.955 56.287 -0.007 0.000 0.964 74 K CB 0.815 33.311 32.500 -0.007 0.000 0.925 74 K HN 0.293 nan 8.250 nan 0.000 0.487 75 P HA -0.243 nan 4.420 nan 0.000 0.217 75 P C 1.132 178.429 177.300 -0.005 0.000 1.148 75 P CA 1.519 64.616 63.100 -0.005 0.000 0.834 75 P CB 0.050 31.747 31.700 -0.005 0.000 0.783 76 T N -5.385 109.166 114.554 -0.005 0.000 2.821 76 T HA 0.071 4.422 4.350 0.000 0.000 0.267 76 T C 1.672 176.369 174.700 -0.004 0.000 1.046 76 T CA 1.503 63.601 62.100 -0.004 0.000 1.139 76 T CB -0.752 68.114 68.868 -0.004 0.000 0.871 76 T HN 0.252 nan 8.240 nan 0.000 0.454 77 G N 0.106 108.903 108.800 -0.005 0.000 2.613 77 G HA2 0.139 4.099 3.960 0.000 0.000 0.199 77 G HA3 0.139 4.099 3.960 0.000 0.000 0.199 77 G C 0.334 175.230 174.900 -0.006 0.000 0.991 77 G CA -0.228 44.869 45.100 -0.005 0.000 0.756 77 G HN 0.871 nan 8.290 nan 0.000 0.515 78 G N 1.205 110.001 108.800 -0.006 0.000 2.380 78 G HA2 0.494 4.454 3.960 0.000 0.000 0.262 78 G HA3 0.494 4.454 3.960 0.000 0.000 0.262 78 G C 0.157 175.052 174.900 -0.007 0.000 1.243 78 G CA -0.201 44.896 45.100 -0.006 0.000 0.865 78 G HN 0.146 nan 8.290 nan 0.000 0.513 79 K N 0.177 120.573 120.400 -0.008 0.000 2.219 79 K HA 0.458 4.778 4.320 0.000 0.000 0.258 79 K C -0.375 176.219 176.600 -0.009 0.000 1.008 79 K CA -0.471 55.811 56.287 -0.009 0.000 0.928 79 K CB 1.970 34.465 32.500 -0.008 0.000 0.983 79 K HN 0.378 nan 8.250 nan 0.000 0.484 80 V N 1.619 121.527 119.914 -0.011 0.000 2.809 80 V HA 0.103 4.223 4.120 0.000 0.000 0.290 80 V C -1.094 174.991 176.094 -0.014 0.000 1.305 80 V CA -0.661 61.632 62.300 -0.012 0.000 0.939 80 V CB 1.670 33.486 31.823 -0.012 0.000 1.081 80 V HN 0.772 nan 8.190 nan 0.000 0.439 81 E N 5.872 126.063 120.200 -0.015 0.000 2.366 81 E HA 0.520 4.870 4.350 0.000 0.000 0.266 81 E C -0.732 175.857 176.600 -0.019 0.000 1.051 81 E CA -0.262 56.127 56.400 -0.017 0.000 0.884 81 E CB 1.682 31.372 29.700 -0.016 0.000 1.006 81 E HN 0.617 nan 8.360 nan 0.000 0.417 82 I N 3.475 124.030 120.570 -0.024 0.000 2.517 82 I HA 0.137 4.308 4.170 0.000 0.000 0.280 82 I C -0.744 175.353 176.117 -0.033 0.000 1.061 82 I CA -0.353 60.931 61.300 -0.028 0.000 1.091 82 I CB 0.928 38.909 38.000 -0.031 0.000 1.205 82 I HN 0.300 nan 8.210 nan 0.000 0.459 83 L N 6.590 127.795 121.223 -0.029 0.000 2.358 83 L HA 0.264 4.605 4.340 0.000 0.000 0.274 83 L C -0.123 176.725 176.870 -0.036 0.000 1.136 83 L CA -0.648 54.174 54.840 -0.031 0.000 0.970 83 L CB 0.550 42.594 42.059 -0.024 0.000 1.314 83 L HN 0.449 nan 8.230 nan 0.000 0.427 84 L N 4.019 125.212 121.223 -0.050 0.000 2.530 84 L HA 0.011 4.351 4.340 0.000 0.000 0.273 84 L C 0.957 177.797 176.870 -0.051 0.000 1.141 84 L CA 0.551 55.355 54.840 -0.061 0.000 0.905 84 L CB 1.112 43.111 42.059 -0.099 0.000 1.202 84 L HN 0.439 nan 8.230 nan 0.000 0.473 85 V N 2.547 122.442 119.914 -0.032 0.000 2.484 85 V HA 0.470 4.590 4.120 0.000 0.000 0.236 85 V C 0.996 177.089 176.094 -0.001 0.000 1.062 85 V CA 0.248 62.539 62.300 -0.014 0.000 1.081 85 V CB -0.240 31.579 31.823 -0.006 0.000 0.751 85 V HN 0.819 nan 8.190 nan 0.000 0.484 86 R N -0.945 119.555 120.500 -0.001 0.000 2.826 86 R HA 0.464 4.804 4.340 0.000 0.000 0.269 86 R C -1.349 174.958 176.300 0.012 0.000 1.031 86 R CA 0.104 56.215 56.100 0.018 0.000 0.900 86 R CB 0.423 30.741 30.300 0.030 0.000 1.318 86 R HN 0.537 nan 8.270 nan 0.000 0.447 87 E N 0.433 120.650 120.200 0.027 0.000 3.243 87 E HA -0.145 4.205 4.350 0.000 0.000 0.178 87 E C -1.528 175.084 176.600 0.021 0.000 1.421 87 E CA 1.146 57.560 56.400 0.024 0.000 0.787 87 E CB -0.691 29.017 29.700 0.013 0.000 1.099 87 E HN 0.596 nan 8.360 nan 0.000 0.396 96 L N -2.504 118.705 121.223 -0.024 0.000 2.824 96 L HA 0.825 5.165 4.340 0.000 0.000 0.284 96 L C 0.714 177.576 176.870 -0.014 0.000 1.031 96 L CA 1.068 55.899 54.840 -0.015 0.000 1.226 96 L CB -0.799 41.257 42.059 -0.005 0.000 2.283 96 L HN 1.487 nan 8.230 nan 0.000 0.569 97 L N 0.207 121.421 121.223 -0.014 0.000 2.289 97 L HA 1.028 5.368 4.340 0.000 0.000 0.285 97 L C 0.492 177.352 176.870 -0.018 0.000 1.049 97 L CA 0.015 54.848 54.840 -0.011 0.000 0.804 97 L CB 0.415 42.471 42.059 -0.005 0.000 1.195 97 L HN 1.620 nan 8.230 nan 0.000 0.428 98 G N 0.776 109.566 108.800 -0.016 0.000 2.488 98 G HA2 1.034 4.994 3.960 0.000 0.000 0.301 98 G HA3 1.034 4.994 3.960 0.000 0.000 0.301 98 G C -2.959 171.931 174.900 -0.016 0.000 1.339 98 G CA 0.158 45.246 45.100 -0.019 0.000 0.803 98 G HN 1.809 nan 8.290 nan 0.000 0.482 99 P HA 0.895 nan 4.420 nan 0.000 0.407 99 P C -1.665 175.626 177.300 -0.015 0.000 1.508 99 P CA 0.836 63.928 63.100 -0.014 0.000 1.451 99 P CB 1.428 33.122 31.700 -0.011 0.000 3.077 100 A N 0.470 123.282 122.820 -0.013 0.000 2.601 100 A HA 1.139 5.459 4.320 0.000 0.000 0.303 100 A C 0.182 177.759 177.584 -0.012 0.000 1.004 100 A CA 1.260 53.289 52.037 -0.013 0.000 0.742 100 A CB 0.146 19.137 19.000 -0.016 0.000 1.250 100 A HN 2.637 nan 8.150 nan 0.000 0.406 101 R N -1.526 118.967 120.500 -0.011 0.000 3.824 101 R HA 0.360 4.700 4.340 0.000 0.000 0.502 101 R C 0.885 177.179 176.300 -0.009 0.000 0.241 101 R CA 3.075 59.169 56.100 -0.010 0.000 1.568 101 R CB -2.091 28.203 30.300 -0.010 0.000 1.045 101 R HN 2.852 nan 8.270 nan 0.000 0.545 102 K N -0.451 119.944 120.400 -0.008 0.000 4.085 102 K HA 1.016 5.336 4.320 0.000 0.000 0.195 102 K C 1.682 178.278 176.600 -0.007 0.000 1.134 102 K CA 1.451 57.733 56.287 -0.007 0.000 1.809 102 K CB -0.880 31.616 32.500 -0.006 0.000 2.561 102 K HN 2.971 nan 8.250 nan 0.000 0.604 103 A N -0.462 122.354 122.820 -0.007 0.000 1.478 103 A HA 0.353 4.673 4.320 0.000 0.000 0.209 103 A C -0.393 177.187 177.584 -0.006 0.000 1.187 103 A CA 0.574 52.607 52.037 -0.006 0.000 0.583 103 A CB -2.330 16.666 19.000 -0.007 0.000 1.272 103 A HN 1.554 nan 8.150 nan 0.000 0.177 104 P HA 0.620 nan 4.420 nan 0.000 0.272 104 P C -0.940 176.357 177.300 -0.006 0.000 1.243 104 P CA 0.341 63.438 63.100 -0.005 0.000 0.803 104 P CB -0.420 31.277 31.700 -0.004 0.000 0.974 105 P HA 0.429 nan 4.420 nan 0.000 0.253 105 P C 0.458 177.755 177.300 -0.005 0.000 1.170 105 P CA 1.383 64.480 63.100 -0.005 0.000 0.806 105 P CB -0.712 30.985 31.700 -0.005 0.000 0.775 106 G N 0.983 109.780 108.800 -0.006 0.000 3.085 106 G HA2 0.870 4.831 3.960 0.000 0.000 0.264 106 G HA3 0.870 4.831 3.960 0.000 0.000 0.264 106 G C -0.207 174.689 174.900 -0.007 0.000 1.206 106 G CA 0.601 45.697 45.100 -0.006 0.000 0.809 106 G HN 0.718 nan 8.290 nan 0.000 0.592 107 T N -1.808 112.742 114.554 -0.007 0.000 2.887 107 T HA 0.954 5.304 4.350 0.000 0.000 0.288 107 T C -0.149 174.546 174.700 -0.008 0.000 1.021 107 T CA 0.458 62.553 62.100 -0.007 0.000 1.000 107 T CB 1.272 70.136 68.868 -0.006 0.000 1.034 107 T HN 1.517 nan 8.240 nan 0.000 0.467 108 R N -0.305 120.189 120.500 -0.010 0.000 2.771 108 R HA 1.009 5.350 4.340 0.000 0.000 0.274 108 R C -0.842 175.451 176.300 -0.012 0.000 0.987 108 R CA -0.131 55.963 56.100 -0.011 0.000 0.908 108 R CB 0.091 30.384 30.300 -0.013 0.000 1.213 108 R HN 1.963 nan 8.270 nan 0.000 0.468 109 L N 1.002 122.218 121.223 -0.011 0.000 2.296 109 L HA 0.947 5.287 4.340 0.000 0.000 0.286 109 L C 0.998 177.860 176.870 -0.013 0.000 1.023 109 L CA -0.689 54.144 54.840 -0.011 0.000 0.812 109 L CB 0.664 42.717 42.059 -0.009 0.000 1.223 109 L HN 1.799 nan 8.230 nan 0.000 0.421 110 L N 2.569 123.783 121.223 -0.015 0.000 2.462 110 L HA 0.797 5.137 4.340 0.000 0.000 0.272 110 L C 0.533 177.394 176.870 -0.015 0.000 1.166 110 L CA 0.327 55.156 54.840 -0.018 0.000 0.880 110 L CB -0.375 41.671 42.059 -0.022 0.000 1.142 110 L HN 2.208 nan 8.230 nan 0.000 0.473 111 L N 3.176 124.389 121.223 -0.016 0.000 2.309 111 L HA 0.914 5.254 4.340 0.000 0.000 0.282 111 L C 0.705 177.567 176.870 -0.013 0.000 1.036 111 L CA -0.416 54.416 54.840 -0.013 0.000 0.806 111 L CB 0.497 42.548 42.059 -0.012 0.000 1.220 111 L HN 2.175 nan 8.230 nan 0.000 0.429 112 L N 2.771 123.988 121.223 -0.010 0.000 2.513 112 L HA 0.607 4.947 4.340 0.000 0.000 0.272 112 L C 1.625 178.489 176.870 -0.010 0.000 1.187 112 L CA 0.516 55.350 54.840 -0.009 0.000 0.895 112 L CB -1.334 40.721 42.059 -0.007 0.000 1.147 112 L HN 1.775 nan 8.230 nan 0.000 0.483 113 S N 3.831 119.525 115.700 -0.010 0.000 2.426 113 S HA 0.069 4.539 4.470 0.000 0.000 0.220 113 S C 0.963 175.559 174.600 -0.008 0.000 1.040 113 S CA 2.529 60.723 58.200 -0.010 0.000 1.094 113 S CB -1.603 61.590 63.200 -0.011 0.000 1.072 113 S HN 1.104 nan 8.310 nan 0.000 0.415 114 P HA 0.172 nan 4.420 nan 0.000 0.209 114 P C 1.697 178.995 177.300 -0.004 0.000 1.196 114 P CA 3.288 66.385 63.100 -0.004 0.000 0.906 114 P CB -0.882 30.817 31.700 -0.003 0.000 0.754 115 K N -1.428 118.971 120.400 -0.003 0.000 2.261 115 K HA -0.314 4.006 4.320 0.000 0.000 0.198 115 K C 1.464 178.062 176.600 -0.003 0.000 0.749 115 K CA 4.509 60.795 56.287 -0.002 0.000 1.080 115 K CB -2.443 30.055 32.500 -0.002 0.000 1.044 115 K HN 1.025 nan 8.250 nan 0.000 0.617 116 D N -3.956 116.442 120.400 -0.003 0.000 2.742 116 D HA 0.618 5.258 4.640 0.000 0.000 0.302 116 D C 1.436 177.733 176.300 -0.004 0.000 1.588 116 D CA 1.143 55.141 54.000 -0.003 0.000 0.873 116 D CB -0.854 39.944 40.800 -0.003 0.000 1.418 116 D HN 2.210 nan 8.370 nan 0.000 0.420 117 L N -1.949 119.271 121.223 -0.005 0.000 4.367 117 L HA 0.183 4.523 4.340 0.000 0.000 0.424 117 L C 1.306 178.173 176.870 -0.006 0.000 1.152 117 L CA 1.799 56.636 54.840 -0.006 0.000 0.974 117 L CB -2.813 39.242 42.059 -0.006 0.000 2.012 117 L HN 2.144 nan 8.230 nan 0.000 0.922 118 A N -1.039 121.778 122.820 -0.006 0.000 2.286 118 A HA 0.828 5.148 4.320 0.000 0.000 0.286 118 A C -0.567 177.013 177.584 -0.006 0.000 1.097 118 A CA -0.450 51.584 52.037 -0.005 0.000 0.821 118 A CB 0.204 19.201 19.000 -0.004 0.000 1.076 118 A HN 2.013 nan 8.150 nan 0.000 0.490 119 P HA 0.471 nan 4.420 nan 0.000 0.265 119 P C -0.108 177.188 177.300 -0.006 0.000 1.222 119 P CA 0.900 63.996 63.100 -0.007 0.000 0.767 119 P CB -0.410 31.286 31.700 -0.006 0.000 0.801 120 V N 4.012 123.922 119.914 -0.008 0.000 2.485 120 V HA 0.518 4.638 4.120 0.000 0.000 0.287 120 V C -0.658 175.433 176.094 -0.006 0.000 1.022 120 V CA -0.545 61.751 62.300 -0.007 0.000 1.067 120 V CB -0.354 31.463 31.823 -0.009 0.000 0.967 120 V HN 0.745 nan 8.190 nan 0.000 0.479 121 P HA 0.390 nan 4.420 nan 0.000 0.260 121 P C 1.411 178.709 177.300 -0.003 0.000 1.172 121 P CA 1.112 64.211 63.100 -0.003 0.000 0.760 121 P CB 0.164 31.863 31.700 -0.001 0.000 0.773 122 G N 0.594 109.392 108.800 -0.003 0.000 2.480 122 G HA2 -0.078 3.882 3.960 0.000 0.000 0.246 122 G HA3 -0.078 3.882 3.960 0.000 0.000 0.246 122 G C 0.901 175.798 174.900 -0.006 0.000 1.073 122 G CA 0.716 45.814 45.100 -0.003 0.000 0.643 122 G HN 1.611 nan 8.290 nan 0.000 0.525 123 L N -0.146 121.073 121.223 -0.007 0.000 2.698 123 L HA 0.733 5.073 4.340 0.000 0.000 0.272 123 L C 0.594 177.457 176.870 -0.012 0.000 1.154 123 L CA 2.296 57.129 54.840 -0.011 0.000 0.964 123 L CB -1.113 40.937 42.059 -0.014 0.000 1.272 123 L HN 2.021 nan 8.230 nan 0.000 0.483 124 Q N 2.051 121.843 119.800 -0.012 0.000 2.565 124 Q HA 1.018 5.358 4.340 0.000 0.000 0.294 124 Q C -0.325 175.666 176.000 -0.014 0.000 1.005 124 Q CA -0.118 55.678 55.803 -0.012 0.000 0.771 124 Q CB 1.621 30.354 28.738 -0.009 0.000 1.486 124 Q HN 2.867 nan 8.270 nan 0.000 0.422 125 A N -1.197 121.615 122.820 -0.013 0.000 2.608 125 A HA 0.923 5.243 4.320 0.000 0.000 0.292 125 A C -0.967 176.610 177.584 -0.012 0.000 1.066 125 A CA 0.365 52.394 52.037 -0.014 0.000 0.676 125 A CB 0.938 19.927 19.000 -0.019 0.000 1.277 125 A HN 2.107 nan 8.150 nan 0.000 0.413 126 E N -0.332 119.862 120.200 -0.011 0.000 2.290 126 E HA 0.758 5.108 4.350 0.000 0.000 0.274 126 E C -0.424 176.171 176.600 -0.009 0.000 0.889 126 E CA -0.394 56.000 56.400 -0.009 0.000 0.760 126 E CB 0.957 30.652 29.700 -0.007 0.000 1.206 126 E HN 2.460 nan 8.360 nan 0.000 0.419 127 V N 1.868 121.777 119.914 -0.009 0.000 2.458 127 V HA 0.561 4.681 4.120 0.000 0.000 0.287 127 V C 1.289 177.379 176.094 -0.006 0.000 1.009 127 V CA 1.181 63.477 62.300 -0.008 0.000 1.091 127 V CB -0.062 31.756 31.823 -0.008 0.000 0.960 127 V HN 1.376 nan 8.190 nan 0.000 0.476 128 V N 4.634 124.545 119.914 -0.006 0.000 3.324 128 V HA 0.759 4.879 4.120 0.000 0.000 0.192 128 V C 1.595 177.687 176.094 -0.004 0.000 1.223 128 V CA 0.993 63.291 62.300 -0.004 0.000 1.400 128 V CB -0.724 31.097 31.823 -0.004 0.000 1.277 128 V HN 1.410 nan 8.190 nan 0.000 0.486 129 A N -1.085 121.733 122.820 -0.003 0.000 3.054 129 A HA 0.855 5.175 4.320 0.000 0.000 0.207 129 A C 0.075 177.657 177.584 -0.003 0.000 1.942 129 A CA 0.647 52.683 52.037 -0.003 0.000 0.878 129 A CB 0.162 19.161 19.000 -0.001 0.000 1.860 129 A HN 2.350 nan 8.150 nan 0.000 0.706 130 V N -3.585 116.328 119.914 -0.003 0.000 2.752 130 V HA 0.675 4.795 4.120 0.000 0.000 0.302 130 V C 0.204 176.296 176.094 -0.003 0.000 1.133 130 V CA 0.830 63.128 62.300 -0.003 0.000 0.919 130 V CB 0.413 32.234 31.823 -0.003 0.000 1.026 130 V HN 2.397 nan 8.190 nan 0.000 0.429 131 E N 1.009 121.207 120.200 -0.003 0.000 2.297 131 E HA 0.243 4.593 4.350 0.000 0.000 0.228 131 E C 0.341 176.940 176.600 -0.001 0.000 1.213 131 E CA 2.671 59.069 56.400 -0.003 0.000 0.712 131 E CB -2.278 27.421 29.700 -0.003 0.000 1.202 131 E HN 2.667 nan 8.360 nan 0.000 0.376 132 E N -1.353 118.847 120.200 -0.001 0.000 3.317 132 E HA 0.874 5.224 4.350 0.000 0.000 0.304 132 E C 0.763 177.365 176.600 0.002 0.000 0.561 132 E CA 1.313 57.714 56.400 0.001 0.000 2.041 132 E CB 0.111 29.811 29.700 0.001 0.000 2.037 132 E HN 2.017 nan 8.360 nan 0.000 0.428 145 V N -1.613 118.295 119.914 -0.010 0.000 3.234 145 V HA 1.043 5.163 4.120 0.000 0.000 0.280 145 V C -0.287 175.800 176.094 -0.012 0.000 1.580 145 V CA -0.253 62.039 62.300 -0.012 0.000 1.032 145 V CB 1.555 33.368 31.823 -0.016 0.000 1.203 145 V HN 2.286 nan 8.190 nan 0.000 0.459 146 A N 1.118 123.931 122.820 -0.011 0.000 2.375 146 A HA 0.975 5.295 4.320 0.000 0.000 0.291 146 A C -0.264 177.313 177.584 -0.012 0.000 1.160 146 A CA 0.449 52.480 52.037 -0.010 0.000 0.747 146 A CB -0.000 18.996 19.000 -0.006 0.000 1.170 146 A HN 2.870 nan 8.150 nan 0.000 0.458 147 H N 0.020 119.081 119.070 -0.015 0.000 2.517 147 H HA 0.955 5.511 4.556 0.000 0.000 0.346 147 H C -0.132 175.188 175.328 -0.012 0.000 1.222 147 H CA -0.083 55.955 56.048 -0.017 0.000 1.314 147 H CB 0.990 30.736 29.762 -0.026 0.000 1.609 147 H HN 2.090 nan 8.280 nan 0.000 0.571 148 L N -1.621 119.595 121.223 -0.012 0.000 2.303 148 L HA 1.048 5.388 4.340 0.000 0.000 0.256 148 L C 0.968 177.833 176.870 -0.008 0.000 1.034 148 L CA 0.302 55.138 54.840 -0.007 0.000 0.832 148 L CB 0.078 42.134 42.059 -0.005 0.000 1.403 148 L HN 2.652 nan 8.230 nan 0.000 0.419 149 E N -2.075 118.122 120.200 -0.004 0.000 8.957 149 E HA 0.370 4.720 4.350 0.000 0.000 0.219 149 E C 0.231 176.830 176.600 -0.001 0.000 1.448 149 E CA 1.631 58.030 56.400 -0.002 0.000 2.519 149 E CB -1.875 27.822 29.700 -0.004 0.000 1.189 149 E HN 2.869 nan 8.360 nan 0.000 0.444 150 E N -0.480 119.721 120.200 0.001 0.000 2.167 150 E HA 0.768 5.118 4.350 0.000 0.000 0.284 150 E C 0.989 177.587 176.600 -0.002 0.000 1.016 150 E CA 0.293 56.696 56.400 0.005 0.000 0.817 150 E CB 0.506 30.213 29.700 0.012 0.000 1.080 150 E HN 2.219 nan 8.360 nan 0.000 0.397 151 V N 1.753 121.661 119.914 -0.010 0.000 3.367 151 V HA 0.525 4.645 4.120 0.000 0.000 0.304 151 V C 1.086 177.170 176.094 -0.018 0.000 1.131 151 V CA 0.582 62.862 62.300 -0.032 0.000 1.233 151 V CB 0.666 32.447 31.823 -0.070 0.000 1.021 151 V HN 0.957 nan 8.190 nan 0.000 0.497 152 G N 1.842 110.623 108.800 -0.032 0.000 2.356 152 G HA2 0.589 4.549 3.960 0.000 0.000 0.298 152 G HA3 0.589 4.549 3.960 0.000 0.000 0.298 152 G C 0.422 175.318 174.900 -0.007 0.000 1.145 152 G CA 0.962 46.054 45.100 -0.014 0.000 0.850 152 G HN 1.413 nan 8.290 nan 0.000 0.487 153 E N 1.784 122.001 120.200 0.029 0.000 1.998 153 E HA 0.253 4.603 4.350 0.000 0.000 0.196 153 E C 1.779 178.408 176.600 0.047 0.000 1.003 153 E CA 1.108 57.548 56.400 0.067 0.000 0.829 153 E CB -1.239 28.505 29.700 0.074 0.000 0.777 153 E HN 1.637 nan 8.360 nan 0.000 0.460 154 V N 0.522 120.456 119.914 0.032 0.000 2.788 154 V HA 0.510 4.630 4.120 0.000 0.000 0.307 154 V C -0.416 175.680 176.094 0.003 0.000 1.069 154 V CA 0.469 62.782 62.300 0.021 0.000 1.173 154 V CB -0.106 31.726 31.823 0.014 0.000 0.925 154 V HN 0.911 nan 8.190 nan 0.000 0.492 182 A N 2.792 125.621 122.820 0.015 0.000 2.534 182 A HA 0.750 5.071 4.320 0.000 0.000 0.300 182 A C -3.232 174.348 177.584 -0.006 0.000 1.054 182 A CA -0.861 51.179 52.037 0.005 0.000 0.858 182 A CB 0.349 19.349 19.000 0.000 0.000 1.333 182 A HN 0.577 nan 8.150 nan 0.000 0.391 183 P HA 0.411 nan 4.420 nan 0.000 0.265 183 P C 0.224 177.494 177.300 -0.051 0.000 1.193 183 P CA 0.562 63.640 63.100 -0.037 0.000 0.765 183 P CB 0.765 32.441 31.700 -0.041 0.000 0.823 184 T N -1.927 112.606 114.554 -0.034 0.000 2.778 184 T HA 0.608 4.958 4.350 0.000 0.000 0.293 184 T C 1.048 175.769 174.700 0.034 0.000 1.144 184 T CA -0.285 61.817 62.100 0.003 0.000 1.010 184 T CB 1.205 70.094 68.868 0.034 0.000 1.325 184 T HN 0.115 nan 8.240 nan 0.000 0.515 185 A N 0.411 123.319 122.820 0.148 0.000 1.958 185 A HA 0.092 4.413 4.320 0.000 0.000 0.221 185 A C 2.347 180.227 177.584 0.494 0.000 1.178 185 A CA 2.370 54.632 52.037 0.375 0.000 0.642 185 A CB -1.760 17.478 19.000 0.398 0.000 0.816 185 A HN 1.301 nan 8.150 nan 0.000 0.453 186 G N -0.683 108.301 108.800 0.306 0.000 2.498 186 G HA2 -0.082 3.878 3.960 0.000 0.000 0.219 186 G HA3 -0.082 3.878 3.960 0.000 0.000 0.219 186 G C 1.360 176.443 174.900 0.306 0.000 1.119 186 G CA 0.975 46.266 45.100 0.318 0.000 0.766 186 G HN 0.529 nan 8.290 nan 0.000 0.552 187 L N 0.226 121.519 121.223 0.117 0.000 2.265 187 L HA -0.037 4.303 4.340 0.000 0.000 0.215 187 L C 2.407 179.311 176.870 0.057 0.000 1.117 187 L CA 1.407 56.258 54.840 0.019 0.000 0.782 187 L CB -0.387 41.602 42.059 -0.118 0.000 0.914 187 L HN 0.279 nan 8.230 nan 0.000 0.441 188 H N -1.284 117.967 119.070 0.301 0.000 2.491 188 H HA -0.006 4.550 4.556 0.000 0.000 0.290 188 H C 0.233 175.614 175.328 0.089 0.000 1.050 188 H CA 0.342 56.509 56.048 0.198 0.000 1.309 188 H CB -0.364 29.551 29.762 0.254 0.000 1.392 188 H HN 0.231 nan 8.280 nan 0.000 0.554 189 F N 1.401 121.449 119.950 0.163 0.000 2.389 189 F HA 0.210 4.737 4.527 0.000 0.000 0.337 189 F C 1.239 177.073 175.800 0.056 0.000 1.112 189 F CA -0.417 57.636 58.000 0.089 0.000 1.192 189 F CB 0.999 40.044 39.000 0.076 0.000 1.185 189 F HN -0.143 nan 8.300 nan 0.000 0.552 190 T N -0.589 114.082 114.554 0.194 0.000 2.930 190 T HA 0.415 4.765 4.350 0.000 0.000 0.290 190 T C -2.330 172.433 174.700 0.105 0.000 1.052 190 T CA -2.192 59.977 62.100 0.116 0.000 1.017 190 T CB 2.040 70.950 68.868 0.070 0.000 1.137 190 T HN 0.163 nan 8.240 nan 0.000 0.511 191 P HA -0.052 nan 4.420 nan 0.000 0.216 191 P C 1.100 178.430 177.300 0.050 0.000 1.150 191 P CA 1.021 64.147 63.100 0.043 0.000 0.837 191 P CB 0.101 31.814 31.700 0.021 0.000 0.786 192 E N -0.698 119.530 120.200 0.047 0.000 2.051 192 E HA -0.161 4.189 4.350 0.000 0.000 0.192 192 E C 1.837 178.469 176.600 0.054 0.000 0.991 192 E CA 0.830 57.255 56.400 0.041 0.000 0.799 192 E CB -1.347 28.372 29.700 0.032 0.000 0.748 192 E HN 0.102 nan 8.360 nan 0.000 0.449 193 L N 0.476 121.740 121.223 0.067 0.000 2.046 193 L HA -0.132 4.208 4.340 0.000 0.000 0.208 193 L C 1.915 178.869 176.870 0.140 0.000 1.077 193 L CA 1.620 56.507 54.840 0.078 0.000 0.747 193 L CB -0.539 41.543 42.059 0.039 0.000 0.896 193 L HN 0.165 nan 8.230 nan 0.000 0.432 194 L N -0.649 120.677 121.223 0.172 0.000 2.012 194 L HA -0.219 4.121 4.340 0.000 0.000 0.210 194 L C 2.622 179.551 176.870 0.099 0.000 1.073 194 L CA 1.578 56.512 54.840 0.157 0.000 0.748 194 L CB -0.621 41.491 42.059 0.090 0.000 0.891 194 L HN 0.331 nan 8.230 nan 0.000 0.431 195 E N 0.639 120.881 120.200 0.069 0.000 2.077 195 E HA -0.204 4.146 4.350 0.000 0.000 0.193 195 E C 2.233 178.863 176.600 0.050 0.000 0.989 195 E CA 1.418 57.847 56.400 0.049 0.000 0.800 195 E CB -0.006 29.715 29.700 0.035 0.000 0.746 195 E HN 0.225 nan 8.360 nan 0.000 0.452 196 R N -0.279 120.253 120.500 0.053 0.000 2.105 196 R HA -0.097 4.243 4.340 0.000 0.000 0.239 196 R C 2.556 178.888 176.300 0.053 0.000 1.135 196 R CA 1.475 57.602 56.100 0.045 0.000 0.967 196 R CB -0.449 29.875 30.300 0.040 0.000 0.861 196 R HN 0.245 nan 8.270 nan 0.000 0.442 197 L N 0.184 121.454 121.223 0.078 0.000 2.046 197 L HA -0.168 4.172 4.340 0.000 0.000 0.208 197 L C 2.580 179.492 176.870 0.069 0.000 1.077 197 L CA 1.393 56.285 54.840 0.086 0.000 0.747 197 L CB -0.360 41.782 42.059 0.138 0.000 0.896 197 L HN 0.162 nan 8.230 nan 0.000 0.432 198 R N 0.129 120.669 120.500 0.067 0.000 2.073 198 R HA -0.179 4.161 4.340 0.000 0.000 0.234 198 R C 2.099 178.423 176.300 0.039 0.000 1.134 198 R CA 1.452 57.583 56.100 0.053 0.000 0.952 198 R CB -0.409 29.920 30.300 0.048 0.000 0.850 198 R HN 0.436 nan 8.270 nan 0.000 0.433 199 E N 0.838 121.060 120.200 0.035 0.000 2.267 199 E HA -0.184 4.166 4.350 0.000 0.000 0.197 199 E C 1.666 178.280 176.600 0.023 0.000 0.998 199 E CA 1.383 57.798 56.400 0.026 0.000 0.830 199 E CB -0.037 29.677 29.700 0.023 0.000 0.751 199 E HN 0.436 nan 8.360 nan 0.000 0.491 200 M N -2.774 116.842 119.600 0.027 0.000 2.475 200 M HA 0.385 4.865 4.480 0.000 0.000 0.261 200 M C 0.921 177.235 176.300 0.023 0.000 1.177 200 M CA 0.580 55.893 55.300 0.022 0.000 0.979 200 M CB 0.736 33.348 32.600 0.020 0.000 1.482 200 M HN 0.003 nan 8.290 nan 0.000 0.484 201 G N 1.174 109.990 108.800 0.027 0.000 2.147 201 G HA2 -0.182 3.778 3.960 0.000 0.000 0.244 201 G HA3 -0.182 3.778 3.960 0.000 0.000 0.244 201 G C -0.206 174.713 174.900 0.031 0.000 1.005 201 G CA 0.060 45.176 45.100 0.027 0.000 0.713 201 G HN 0.433 nan 8.290 nan 0.000 0.515 202 V N 1.094 121.031 119.914 0.039 0.000 2.461 202 V HA 0.290 4.410 4.120 0.000 0.000 0.275 202 V C 0.869 176.992 176.094 0.047 0.000 1.047 202 V CA -0.492 61.833 62.300 0.041 0.000 0.955 202 V CB 1.369 33.223 31.823 0.052 0.000 0.988 202 V HN 0.429 nan 8.190 nan 0.000 0.471 203 E N 4.892 125.113 120.200 0.035 0.000 2.373 203 E HA 0.305 4.655 4.350 0.000 0.000 0.267 203 E C -0.892 175.740 176.600 0.053 0.000 1.032 203 E CA -0.170 56.256 56.400 0.042 0.000 0.889 203 E CB 0.885 30.602 29.700 0.028 0.000 0.984 203 E HN 0.485 nan 8.360 nan 0.000 0.425 204 L N 4.448 125.723 121.223 0.087 0.000 2.324 204 L HA 0.403 4.743 4.340 0.000 0.000 0.274 204 L C -0.204 176.725 176.870 0.098 0.000 1.012 204 L CA -0.720 54.188 54.840 0.114 0.000 0.859 204 L CB 0.548 42.703 42.059 0.161 0.000 1.224 204 L HN 0.242 nan 8.230 nan 0.000 0.429 205 R N 2.952 123.436 120.500 -0.027 0.000 2.589 205 R HA 0.638 4.978 4.340 0.000 0.000 0.293 205 R C -1.246 174.977 176.300 -0.129 0.000 0.963 205 R CA -0.699 55.422 56.100 0.035 0.000 0.905 205 R CB 2.185 32.496 30.300 0.018 0.000 1.144 205 R HN 0.200 nan 8.270 nan 0.000 0.459 206 F N 2.941 122.928 119.950 0.063 0.000 2.493 206 F HA 0.371 4.898 4.527 0.000 0.000 0.329 206 F C 0.114 175.930 175.800 0.028 0.000 1.126 206 F CA -1.188 56.844 58.000 0.053 0.000 0.937 206 F CB 1.164 40.160 39.000 -0.006 0.000 1.146 206 F HN 0.255 nan 8.300 nan 0.000 0.442 207 L N -0.126 121.190 121.223 0.156 0.000 2.365 207 L HA 0.907 5.247 4.340 0.000 0.000 0.267 207 L C -0.113 176.811 176.870 0.091 0.000 1.033 207 L CA -0.570 54.328 54.840 0.095 0.000 0.802 207 L CB 0.801 42.877 42.059 0.029 0.000 1.267 207 L HN 0.406 nan 8.230 nan 0.000 0.457 208 T N 2.109 116.690 114.554 0.044 0.000 2.797 208 T HA 0.609 4.959 4.350 0.000 0.000 0.279 208 T C -0.755 173.886 174.700 -0.099 0.000 0.991 208 T CA -0.164 61.926 62.100 -0.017 0.000 0.979 208 T CB 1.319 70.157 68.868 -0.051 0.000 0.943 208 T HN 0.626 nan 8.240 nan 0.000 0.444 209 L N 4.591 125.784 121.223 -0.050 0.000 2.272 209 L HA 0.411 4.751 4.340 0.000 0.000 0.289 209 L C -0.486 176.371 176.870 -0.021 0.000 1.032 209 L CA -0.413 54.409 54.840 -0.030 0.000 0.810 209 L CB 0.307 42.385 42.059 0.031 0.000 1.205 209 L HN 0.596 nan 8.230 nan 0.000 0.422 210 H N 4.948 124.069 119.070 0.085 0.000 2.690 210 H HA 0.544 5.101 4.556 0.000 0.000 0.314 210 H C -0.034 175.325 175.328 0.052 0.000 1.069 210 H CA 0.113 56.195 56.048 0.057 0.000 1.436 210 H CB 1.205 30.990 29.762 0.038 0.000 1.462 210 H HN 0.591 nan 8.280 nan 0.000 0.511 211 V N 0.117 120.142 119.914 0.185 0.000 3.167 211 V HA 0.971 5.091 4.120 0.000 0.000 0.310 211 V C 0.389 176.569 176.094 0.144 0.000 1.207 211 V CA -0.199 62.179 62.300 0.129 0.000 1.059 211 V CB 1.712 33.591 31.823 0.093 0.000 1.079 211 V HN 1.065 nan 8.190 nan 0.000 0.446 212 G N 0.897 109.808 108.800 0.185 0.000 2.603 212 G HA2 0.012 3.972 3.960 0.000 0.000 0.686 212 G HA3 0.012 3.972 3.960 0.000 0.000 0.686 212 G C -2.271 172.841 174.900 0.353 0.000 1.286 212 G CA -0.084 45.147 45.100 0.217 0.000 0.871 212 G HN 0.762 nan 8.290 nan 0.000 0.568 213 P HA -0.081 nan 4.420 nan 0.000 0.216 213 P C 2.014 179.345 177.300 0.050 0.000 1.154 213 P CA 2.317 65.308 63.100 -0.182 0.000 0.865 213 P CB -0.086 31.449 31.700 -0.274 0.000 0.789 214 G N -1.348 107.490 108.800 0.064 0.000 2.653 214 G HA2 -0.185 3.775 3.960 0.000 0.000 0.212 214 G HA3 -0.185 3.775 3.960 0.000 0.000 0.212 214 G C 1.185 176.143 174.900 0.096 0.000 1.138 214 G CA 1.448 46.578 45.100 0.049 0.000 0.782 214 G HN 0.398 nan 8.290 nan 0.000 0.535 215 T N -3.106 111.574 114.554 0.210 0.000 2.969 215 T HA 0.306 4.656 4.350 0.000 0.000 0.250 215 T C 0.768 175.583 174.700 0.192 0.000 1.021 215 T CA -0.669 61.526 62.100 0.158 0.000 1.003 215 T CB -0.059 68.880 68.868 0.119 0.000 1.040 215 T HN -0.080 nan 8.240 nan 0.000 0.492 216 F N 2.683 122.635 119.950 0.003 0.000 2.646 216 F HA 0.291 4.818 4.527 0.000 0.000 0.363 216 F C 1.808 177.610 175.800 0.004 0.000 1.143 216 F CA 0.059 58.062 58.000 0.005 0.000 1.356 216 F CB 0.492 39.493 39.000 0.002 0.000 1.055 216 F HN 0.007 nan 8.300 nan 0.000 0.606 217 R N -0.013 120.567 120.500 0.132 0.000 2.871 217 R HA 0.220 4.560 4.340 0.000 0.000 0.176 217 R C -1.427 174.916 176.300 0.070 0.000 0.830 217 R CA -0.008 56.141 56.100 0.082 0.000 1.160 217 R CB -1.686 28.637 30.300 0.038 0.000 1.614 217 R HN 0.461 nan 8.270 nan 0.000 0.596 229 H N 1.658 120.673 119.070 -0.091 0.000 3.226 229 H HA 0.252 4.808 4.556 0.000 0.000 0.260 229 H C 0.284 175.587 175.328 -0.042 0.000 0.967 229 H CA 0.764 56.771 56.048 -0.068 0.000 1.435 229 H CB -0.387 29.332 29.762 -0.071 0.000 1.533 229 H HN 0.631 nan 8.280 nan 0.000 0.525 230 A N 3.713 126.573 122.820 0.067 0.000 2.531 230 A HA 0.049 4.369 4.320 0.000 0.000 0.236 230 A C 0.726 178.351 177.584 0.067 0.000 1.062 230 A CA -0.081 51.987 52.037 0.052 0.000 0.760 230 A CB 0.133 19.152 19.000 0.032 0.000 0.995 230 A HN 0.841 nan 8.150 nan 0.000 0.501 231 E N 3.228 123.484 120.200 0.093 0.000 2.186 231 E HA 0.374 4.724 4.350 0.000 0.000 0.255 231 E C -2.762 173.939 176.600 0.170 0.000 0.881 231 E CA -2.176 54.298 56.400 0.124 0.000 0.752 231 E CB 1.623 31.404 29.700 0.135 0.000 1.176 231 E HN 0.491 nan 8.360 nan 0.000 0.421 232 P HA 0.170 nan 4.420 nan 0.000 0.286 232 P C -1.480 175.865 177.300 0.075 0.000 1.269 232 P CA -0.121 63.019 63.100 0.065 0.000 0.787 232 P CB 0.296 32.068 31.700 0.120 0.000 0.920 233 Y N 0.492 120.780 120.300 -0.020 0.000 2.689 233 Y HA 0.845 5.395 4.550 0.000 0.000 0.333 233 Y C -1.789 173.980 175.900 -0.218 0.000 1.190 233 Y CA -1.840 56.124 58.100 -0.225 0.000 1.063 233 Y CB 0.722 39.118 38.460 -0.107 0.000 1.294 233 Y HN 0.556 nan 8.280 nan 0.000 0.466 234 A N 1.699 124.494 122.820 -0.041 0.000 2.427 234 A HA 0.760 5.080 4.320 0.000 0.000 0.298 234 A C -1.715 175.960 177.584 0.152 0.000 1.036 234 A CA -0.703 51.365 52.037 0.052 0.000 0.701 234 A CB 0.805 19.819 19.000 0.023 0.000 1.250 234 A HN 0.727 nan 8.150 nan 0.000 0.412 235 I N 3.425 124.105 120.570 0.184 0.000 2.354 235 I HA 0.295 4.466 4.170 0.000 0.000 0.286 235 I C -2.367 173.809 176.117 0.098 0.000 1.007 235 I CA -2.134 59.247 61.300 0.135 0.000 1.167 235 I CB 2.007 40.092 38.000 0.141 0.000 1.320 235 I HN 0.379 nan 8.210 nan 0.000 0.458 236 P HA 0.035 nan 4.420 nan 0.000 0.267 236 P C 0.354 177.691 177.300 0.062 0.000 1.200 236 P CA 0.043 63.186 63.100 0.070 0.000 0.772 236 P CB 0.673 32.416 31.700 0.073 0.000 0.855 237 E N 1.832 122.063 120.200 0.052 0.000 2.085 237 E HA -0.276 4.075 4.350 0.000 0.000 0.194 237 E C 1.681 178.307 176.600 0.043 0.000 0.994 237 E CA 1.541 57.967 56.400 0.044 0.000 0.801 237 E CB -0.169 29.552 29.700 0.035 0.000 0.743 237 E HN 0.672 nan 8.360 nan 0.000 0.453 238 E N 0.928 121.155 120.200 0.044 0.000 2.153 238 E HA -0.157 4.193 4.350 0.000 0.000 0.194 238 E C 2.117 178.746 176.600 0.049 0.000 0.988 238 E CA 1.305 57.731 56.400 0.044 0.000 0.811 238 E CB -0.177 29.551 29.700 0.046 0.000 0.746 238 E HN 0.091 nan 8.360 nan 0.000 0.466 239 V N 1.832 121.780 119.914 0.057 0.000 2.323 239 V HA -0.195 3.925 4.120 0.000 0.000 0.244 239 V C 2.661 178.782 176.094 0.045 0.000 1.041 239 V CA 1.743 64.076 62.300 0.054 0.000 1.025 239 V CB -0.692 31.170 31.823 0.064 0.000 0.656 239 V HN 0.478 nan 8.190 nan 0.000 0.451 240 A N -0.162 122.687 122.820 0.049 0.000 1.908 240 A HA -0.306 4.015 4.320 0.000 0.000 0.218 240 A C 2.277 179.886 177.584 0.042 0.000 1.181 240 A CA 2.210 54.276 52.037 0.048 0.000 0.627 240 A CB -0.573 18.457 19.000 0.051 0.000 0.818 240 A HN 0.645 nan 8.150 nan 0.000 0.445 241 E N -0.231 119.992 120.200 0.038 0.000 2.077 241 E HA -0.115 4.235 4.350 0.000 0.000 0.193 241 E C 2.076 178.696 176.600 0.033 0.000 0.989 241 E CA 1.076 57.496 56.400 0.033 0.000 0.800 241 E CB -0.266 29.452 29.700 0.030 0.000 0.746 241 E HN 0.538 nan 8.360 nan 0.000 0.452 242 A N 0.369 123.209 122.820 0.034 0.000 1.930 242 A HA -0.095 4.225 4.320 0.000 0.000 0.217 242 A C 2.362 179.963 177.584 0.029 0.000 1.175 242 A CA 1.226 53.281 52.037 0.031 0.000 0.627 242 A CB -0.456 18.563 19.000 0.032 0.000 0.815 242 A HN 0.230 nan 8.150 nan 0.000 0.443 243 V N 0.998 120.931 119.914 0.031 0.000 2.358 243 V HA -0.217 3.903 4.120 0.000 0.000 0.246 243 V C 2.221 178.343 176.094 0.047 0.000 1.047 243 V CA 2.029 64.349 62.300 0.033 0.000 1.035 243 V CB -0.846 30.999 31.823 0.036 0.000 0.658 243 V HN 0.557 nan 8.190 nan 0.000 0.452 244 N N 0.230 118.961 118.700 0.052 0.000 2.188 244 N HA -0.156 4.584 4.740 0.000 0.000 0.184 244 N C 1.963 177.500 175.510 0.045 0.000 1.018 244 N CA 1.321 54.405 53.050 0.057 0.000 0.858 244 N CB -0.396 38.121 38.487 0.049 0.000 0.989 244 N HN 0.445 nan 8.380 nan 0.000 0.426 245 R N 0.939 121.460 120.500 0.036 0.000 2.092 245 R HA 0.026 4.366 4.340 0.000 0.000 0.231 245 R C 2.052 178.370 176.300 0.030 0.000 1.119 245 R CA 1.264 57.382 56.100 0.030 0.000 0.970 245 R CB -0.162 30.153 30.300 0.026 0.000 0.864 245 R HN 0.157 nan 8.270 nan 0.000 0.440 246 A N 1.179 124.016 122.820 0.029 0.000 1.877 246 A HA -0.218 4.102 4.320 0.000 0.000 0.216 246 A C 2.039 179.641 177.584 0.030 0.000 1.186 246 A CA 1.856 53.908 52.037 0.026 0.000 0.620 246 A CB -0.488 18.524 19.000 0.021 0.000 0.822 246 A HN 0.287 nan 8.150 nan 0.000 0.443 247 K N 0.394 120.817 120.400 0.039 0.000 2.057 247 K HA 0.009 4.329 4.320 0.000 0.000 0.207 247 K C 1.947 178.571 176.600 0.041 0.000 1.049 247 K CA 1.822 58.136 56.287 0.045 0.000 0.931 247 K CB -0.723 31.817 32.500 0.067 0.000 0.714 247 K HN 0.311 nan 8.250 nan 0.000 0.440 248 A N 0.823 123.668 122.820 0.041 0.000 1.972 248 A HA -0.144 4.176 4.320 0.000 0.000 0.219 248 A C 1.534 179.134 177.584 0.027 0.000 1.169 248 A CA 1.818 53.876 52.037 0.034 0.000 0.635 248 A CB -0.443 18.576 19.000 0.032 0.000 0.810 248 A HN 0.558 nan 8.150 nan 0.000 0.446 249 E N -1.379 118.836 120.200 0.025 0.000 2.465 249 E HA 0.308 4.658 4.350 0.000 0.000 0.191 249 E C 0.958 177.570 176.600 0.020 0.000 1.053 249 E CA 0.167 56.579 56.400 0.021 0.000 0.869 249 E CB -0.064 29.648 29.700 0.019 0.000 0.977 249 E HN 0.697 nan 8.360 nan 0.000 0.483 250 G N 2.426 111.239 108.800 0.022 0.000 2.153 250 G HA2 -0.342 3.618 3.960 0.000 0.000 0.252 250 G HA3 -0.342 3.618 3.960 0.000 0.000 0.252 250 G C 0.130 175.042 174.900 0.020 0.000 0.994 250 G CA 0.131 45.243 45.100 0.021 0.000 0.698 250 G HN 0.177 nan 8.290 nan 0.000 0.521 251 R N -0.122 120.391 120.500 0.021 0.000 2.457 251 R HA 0.496 4.836 4.340 0.000 0.000 0.284 251 R C 0.714 177.025 176.300 0.019 0.000 1.024 251 R CA -0.768 55.344 56.100 0.019 0.000 1.025 251 R CB 0.813 31.123 30.300 0.017 0.000 1.063 251 R HN 0.266 nan 8.270 nan 0.000 0.493 252 R N 1.038 121.549 120.500 0.017 0.000 2.491 252 R HA 0.153 4.493 4.340 0.000 0.000 0.283 252 R C -0.491 175.809 176.300 0.001 0.000 1.072 252 R CA -0.259 55.850 56.100 0.015 0.000 1.048 252 R CB 0.709 31.021 30.300 0.020 0.000 0.983 252 R HN 0.232 nan 8.270 nan 0.000 0.450 253 V N 4.554 124.466 119.914 -0.003 0.000 2.328 253 V HA 0.174 4.294 4.120 0.000 0.000 0.278 253 V C -0.084 175.976 176.094 -0.057 0.000 1.021 253 V CA -0.625 61.658 62.300 -0.029 0.000 0.838 253 V CB 1.582 33.397 31.823 -0.014 0.000 0.999 253 V HN 0.457 nan 8.190 nan 0.000 0.447 254 V N 4.838 124.692 119.914 -0.099 0.000 2.347 254 V HA 0.650 4.770 4.120 0.000 0.000 0.280 254 V C 0.607 176.565 176.094 -0.225 0.000 1.021 254 V CA -0.586 61.632 62.300 -0.136 0.000 0.847 254 V CB 1.434 33.188 31.823 -0.116 0.000 0.990 254 V HN 0.913 nan 8.190 nan 0.000 0.444 255 A N 4.840 127.521 122.820 -0.231 0.000 2.328 255 A HA 0.666 4.986 4.320 0.000 0.000 0.284 255 A C -0.241 177.189 177.584 -0.258 0.000 1.160 255 A CA -0.344 51.534 52.037 -0.265 0.000 0.818 255 A CB 0.813 19.663 19.000 -0.251 0.000 1.087 255 A HN 0.694 nan 8.150 nan 0.000 0.504 256 V N 2.938 122.639 119.914 -0.355 0.000 2.277 256 V HA 0.623 4.743 4.120 0.000 0.000 0.269 256 V C 0.717 176.756 176.094 -0.092 0.000 1.036 256 V CA 0.825 62.960 62.300 -0.275 0.000 0.821 256 V CB -0.358 30.978 31.823 -0.812 0.000 1.052 256 V HN 1.873 nan 8.190 nan 0.000 0.462 257 G N 3.745 112.558 108.800 0.021 0.000 2.675 257 G HA2 -0.129 3.831 3.960 0.000 0.000 0.686 257 G HA3 -0.129 3.831 3.960 0.000 0.000 0.686 257 G C 0.475 175.349 174.900 -0.045 0.000 1.215 257 G CA -0.144 44.972 45.100 0.027 0.000 0.777 257 G HN 0.944 nan 8.290 nan 0.000 0.638 258 T N -1.905 112.632 114.554 -0.028 0.000 2.995 258 T HA -0.011 4.339 4.350 0.000 0.000 0.269 258 T C 2.292 176.955 174.700 -0.062 0.000 1.091 258 T CA 2.429 64.492 62.100 -0.063 0.000 1.128 258 T CB -0.226 68.597 68.868 -0.075 0.000 0.891 258 T HN 0.787 nan 8.240 nan 0.000 0.492 259 T N 1.859 116.385 114.554 -0.046 0.000 2.777 259 T HA -0.023 4.327 4.350 0.000 0.000 0.266 259 T C 2.095 176.741 174.700 -0.089 0.000 1.040 259 T CA 1.072 63.144 62.100 -0.047 0.000 1.141 259 T CB -0.548 68.309 68.868 -0.019 0.000 0.868 259 T HN 0.237 nan 8.240 nan 0.000 0.444 260 V N 1.251 121.108 119.914 -0.095 0.000 2.343 260 V HA -0.150 3.971 4.120 0.000 0.000 0.247 260 V C 2.652 178.662 176.094 -0.140 0.000 1.051 260 V CA 1.260 63.481 62.300 -0.131 0.000 1.036 260 V CB -0.612 31.122 31.823 -0.150 0.000 0.654 260 V HN 0.308 nan 8.190 nan 0.000 0.451 261 V N 0.038 119.880 119.914 -0.120 0.000 2.255 261 V HA -0.319 3.801 4.120 0.000 0.000 0.247 261 V C 2.558 178.612 176.094 -0.066 0.000 1.051 261 V CA 2.398 64.649 62.300 -0.082 0.000 1.018 261 V CB -0.808 30.971 31.823 -0.073 0.000 0.641 261 V HN 0.492 nan 8.190 nan 0.000 0.445 262 R N 0.068 120.514 120.500 -0.090 0.000 2.091 262 R HA -0.129 4.211 4.340 0.000 0.000 0.238 262 R C 2.412 178.597 176.300 -0.191 0.000 1.136 262 R CA 1.506 57.544 56.100 -0.103 0.000 0.959 262 R CB -0.621 29.636 30.300 -0.071 0.000 0.856 262 R HN 0.559 nan 8.270 nan 0.000 0.437 263 A N 1.245 123.865 122.820 -0.334 0.000 1.855 263 A HA -0.099 4.221 4.320 0.000 0.000 0.215 263 A C 2.196 179.474 177.584 -0.510 0.000 1.191 263 A CA 1.044 52.613 52.037 -0.781 0.000 0.613 263 A CB -0.546 17.954 19.000 -0.833 0.000 0.829 263 A HN 0.151 nan 8.150 nan 0.000 0.442 264 L N -0.530 120.544 121.223 -0.250 0.000 2.017 264 L HA -0.186 4.154 4.340 0.000 0.000 0.208 264 L C 2.676 179.550 176.870 0.007 0.000 1.073 264 L CA 1.404 56.188 54.840 -0.093 0.000 0.745 264 L CB -0.626 41.404 42.059 -0.049 0.000 0.894 264 L HN 0.358 nan 8.230 nan 0.000 0.432 265 E N -0.488 119.722 120.200 0.017 0.000 2.106 265 E HA -0.194 4.156 4.350 0.000 0.000 0.192 265 E C 2.347 179.018 176.600 0.119 0.000 0.984 265 E CA 1.420 57.875 56.400 0.091 0.000 0.806 265 E CB -0.227 29.531 29.700 0.096 0.000 0.750 265 E HN 0.323 nan 8.360 nan 0.000 0.458 266 S N 0.204 115.936 115.700 0.054 0.000 2.428 266 S HA -0.017 4.453 4.470 0.000 0.000 0.230 266 S C 1.851 176.558 174.600 0.179 0.000 1.014 266 S CA 0.923 59.193 58.200 0.118 0.000 0.957 266 S CB 0.050 63.330 63.200 0.133 0.000 0.784 266 S HN 0.257 nan 8.310 nan 0.000 0.499 267 A N -0.368 122.541 122.820 0.149 0.000 2.251 267 A HA 0.267 4.588 4.320 0.000 0.000 0.209 267 A C 0.509 178.185 177.584 0.155 0.000 1.187 267 A CA -0.261 51.885 52.037 0.182 0.000 0.823 267 A CB -0.499 18.599 19.000 0.163 0.000 0.846 267 A HN 0.661 nan 8.150 nan 0.000 0.486 268 Y N 1.749 122.082 120.300 0.055 0.000 2.359 268 Y HA 0.420 4.971 4.550 0.000 0.000 0.330 268 Y C 0.071 175.997 175.900 0.043 0.000 1.143 268 Y CA -0.344 57.783 58.100 0.045 0.000 1.318 268 Y CB 0.472 38.956 38.460 0.041 0.000 1.234 268 Y HN 0.098 nan 8.280 nan 0.000 0.522 269 R N 4.650 124.744 120.500 -0.677 0.000 2.532 269 R HA 0.158 4.498 4.340 0.000 0.000 0.297 269 R C -0.993 174.879 176.300 -0.713 0.000 0.984 269 R CA -1.250 54.574 56.100 -0.460 0.000 0.884 269 R CB 1.538 31.703 30.300 -0.225 0.000 1.182 269 R HN 0.723 nan 8.270 nan 0.000 0.442 270 E N 0.507 120.481 120.200 -0.376 0.000 2.452 270 E HA 0.157 4.508 4.350 0.000 0.000 0.261 270 E C 1.089 177.597 176.600 -0.153 0.000 0.987 270 E CA 1.817 58.105 56.400 -0.187 0.000 0.926 270 E CB 0.259 29.966 29.700 0.011 0.000 0.934 270 E HN 0.795 nan 8.360 nan 0.000 0.452 271 G N 2.206 110.948 108.800 -0.097 0.000 2.205 271 G HA2 -0.281 3.679 3.960 0.000 0.000 0.261 271 G HA3 -0.281 3.679 3.960 0.000 0.000 0.261 271 G C 0.715 175.565 174.900 -0.083 0.000 0.980 271 G CA 0.413 45.478 45.100 -0.059 0.000 0.632 271 G HN 0.479 nan 8.290 nan 0.000 0.533 272 V N -0.662 119.153 119.914 -0.166 0.000 3.029 272 V HA 0.676 4.796 4.120 0.000 0.000 0.230 272 V C 1.796 177.804 176.094 -0.144 0.000 1.254 272 V CA 1.905 64.122 62.300 -0.138 0.000 1.276 272 V CB 0.156 31.895 31.823 -0.141 0.000 1.080 272 V HN 2.139 nan 8.190 nan 0.000 0.495 273 G N 0.144 108.752 108.800 -0.320 0.000 2.378 273 G HA2 -0.095 3.866 3.960 0.000 0.000 0.198 273 G HA3 -0.095 3.866 3.960 0.000 0.000 0.198 273 G C -0.689 174.127 174.900 -0.140 0.000 1.223 273 G CA -0.338 44.665 45.100 -0.162 0.000 1.088 273 G HN 0.382 nan 8.290 nan 0.000 0.530 274 V N 1.276 121.231 119.914 0.069 0.000 2.555 274 V HA 0.456 4.576 4.120 0.000 0.000 0.286 274 V C 1.214 177.331 176.094 0.038 0.000 1.044 274 V CA 0.257 62.607 62.300 0.083 0.000 1.026 274 V CB 0.851 32.741 31.823 0.112 0.000 0.981 274 V HN 1.553 nan 8.190 nan 0.000 0.480 275 V N 3.276 123.215 119.914 0.041 0.000 2.539 275 V HA 0.899 5.020 4.120 0.000 0.000 0.292 275 V C 0.446 176.582 176.094 0.070 0.000 1.045 275 V CA -0.753 61.570 62.300 0.039 0.000 0.945 275 V CB 1.122 32.960 31.823 0.025 0.000 0.993 275 V HN 0.970 nan 8.190 nan 0.000 0.464 276 A N 3.417 126.271 122.820 0.056 0.000 2.386 276 A HA 0.838 5.158 4.320 0.000 0.000 0.248 276 A C 0.967 178.593 177.584 0.070 0.000 1.082 276 A CA 0.559 52.635 52.037 0.066 0.000 0.789 276 A CB -0.148 18.881 19.000 0.050 0.000 1.025 276 A HN 2.883 nan 8.150 nan 0.000 0.490 277 G N 0.371 109.219 108.800 0.080 0.000 2.422 277 G HA2 0.030 3.991 3.960 0.000 0.000 0.607 277 G HA3 0.030 3.991 3.960 0.000 0.000 0.607 277 G C -0.609 174.329 174.900 0.063 0.000 1.270 277 G CA -0.275 44.865 45.100 0.066 0.000 0.992 277 G HN 0.936 nan 8.290 nan 0.000 0.499 278 E N -0.401 119.810 120.200 0.019 0.000 2.392 278 E HA 0.514 4.864 4.350 0.000 0.000 0.259 278 E C 0.679 177.154 176.600 -0.210 0.000 1.108 278 E CA 0.498 56.862 56.400 -0.060 0.000 0.916 278 E CB 1.192 30.888 29.700 -0.006 0.000 0.989 278 E HN 1.232 nan 8.360 nan 0.000 0.432 279 G N 0.649 109.104 108.800 -0.575 0.000 2.550 279 G HA2 0.409 4.369 3.960 0.000 0.000 0.293 279 G HA3 0.409 4.369 3.960 0.000 0.000 0.293 279 G C -1.649 172.695 174.900 -0.928 0.000 1.402 279 G CA -0.551 44.114 45.100 -0.725 0.000 0.784 279 G HN 0.469 nan 8.290 nan 0.000 0.482 280 E N -1.252 118.689 120.200 -0.432 0.000 2.352 280 E HA 0.597 4.948 4.350 0.000 0.000 0.280 280 E C -1.839 174.848 176.600 0.144 0.000 0.930 280 E CA -0.617 55.715 56.400 -0.114 0.000 0.765 280 E CB 2.591 32.253 29.700 -0.064 0.000 1.219 280 E HN 0.588 nan 8.360 nan 0.000 0.434 281 T N 2.121 116.805 114.554 0.217 0.000 2.971 281 T HA 0.412 4.762 4.350 0.000 0.000 0.304 281 T C -0.585 174.174 174.700 0.099 0.000 1.038 281 T CA -0.540 61.663 62.100 0.172 0.000 1.007 281 T CB 0.750 69.738 68.868 0.200 0.000 1.055 281 T HN 0.585 nan 8.240 nan 0.000 0.451 282 R N 3.479 124.017 120.500 0.063 0.000 2.600 282 R HA 0.352 4.692 4.340 0.000 0.000 0.392 282 R C 0.040 176.357 176.300 0.028 0.000 1.032 282 R CA -0.699 55.419 56.100 0.030 0.000 1.139 282 R CB -0.059 30.247 30.300 0.011 0.000 1.400 282 R HN 0.358 nan 8.270 nan 0.000 0.566 283 L N 1.812 123.060 121.223 0.042 0.000 2.490 283 L HA 0.180 4.520 4.340 0.000 0.000 0.274 283 L C -0.489 176.426 176.870 0.075 0.000 1.201 283 L CA -0.083 54.782 54.840 0.040 0.000 0.869 283 L CB 0.284 42.345 42.059 0.003 0.000 1.123 283 L HN 0.132 nan 8.230 nan 0.000 0.484 284 F N 7.016 126.896 119.950 -0.117 0.000 2.309 284 F HA 0.437 4.964 4.527 0.000 0.000 0.366 284 F C -0.071 175.611 175.800 -0.195 0.000 1.104 284 F CA -1.535 56.382 58.000 -0.139 0.000 1.179 284 F CB -0.216 38.718 39.000 -0.109 0.000 1.437 284 F HN 0.320 nan 8.300 nan 0.000 0.528 285 I N 7.809 128.239 120.570 -0.233 0.000 2.517 285 I HA 0.252 4.422 4.170 0.000 0.000 0.285 285 I C 0.049 175.848 176.117 -0.530 0.000 1.106 285 I CA 0.120 61.094 61.300 -0.543 0.000 1.402 285 I CB 0.278 37.929 38.000 -0.583 0.000 1.399 285 I HN 0.585 nan 8.210 nan 0.000 0.535 286 R N 5.452 125.651 120.500 -0.501 0.000 2.712 286 R HA 0.558 4.898 4.340 0.000 0.000 0.272 286 R C -3.227 172.990 176.300 -0.137 0.000 1.032 286 R CA -1.969 53.882 56.100 -0.415 0.000 0.874 286 R CB 0.648 30.445 30.300 -0.838 0.000 1.256 286 R HN 0.074 nan 8.270 nan 0.000 0.468 287 P HA 0.149 nan 4.420 nan 0.000 0.267 287 P C -2.222 175.098 177.300 0.034 0.000 1.205 287 P CA -0.620 62.528 63.100 0.079 0.000 0.765 287 P CB 0.220 32.008 31.700 0.147 0.000 0.828 288 P HA 0.369 nan 4.420 nan 0.000 0.290 288 P C -1.794 175.559 177.300 0.089 0.000 1.275 288 P CA -0.471 62.663 63.100 0.058 0.000 0.841 288 P CB 1.159 32.873 31.700 0.024 0.000 1.042 289 Y N -0.212 120.049 120.300 -0.065 0.000 2.436 289 Y HA 0.297 4.847 4.550 0.000 0.000 0.327 289 Y C -1.114 174.682 175.900 -0.174 0.000 1.138 289 Y CA -0.272 57.720 58.100 -0.179 0.000 1.042 289 Y CB 1.791 40.064 38.460 -0.311 0.000 1.302 289 Y HN 0.241 nan 8.280 nan 0.000 0.439 290 T N 7.137 121.199 114.554 -0.820 0.000 2.743 290 T HA 0.400 4.750 4.350 0.000 0.000 0.292 290 T C -0.795 173.487 174.700 -0.697 0.000 0.972 290 T CA -0.211 61.596 62.100 -0.488 0.000 0.967 290 T CB -0.212 68.453 68.868 -0.337 0.000 0.926 290 T HN 0.323 nan 8.240 nan 0.000 0.459 291 F N 2.986 122.851 119.950 -0.141 0.000 2.456 291 F HA 0.301 4.829 4.527 0.000 0.000 0.358 291 F C 1.683 177.402 175.800 -0.135 0.000 1.095 291 F CA -0.511 57.498 58.000 0.014 0.000 1.216 291 F CB 0.879 40.030 39.000 0.251 0.000 1.125 291 F HN 0.323 nan 8.300 nan 0.000 0.549 292 K N 2.071 122.383 120.400 -0.148 0.000 2.352 292 K HA 0.177 4.497 4.320 0.000 0.000 0.194 292 K C 1.119 177.541 176.600 -0.296 0.000 1.038 292 K CA 0.506 56.533 56.287 -0.432 0.000 1.023 292 K CB 0.451 32.280 32.500 -1.119 0.000 0.840 292 K HN 0.511 nan 8.250 nan 0.000 0.519 293 V N -0.010 119.868 119.914 -0.060 0.000 3.029 293 V HA 0.084 4.204 4.120 0.000 0.000 0.230 293 V C 0.695 176.832 176.094 0.071 0.000 1.254 293 V CA -0.067 62.244 62.300 0.019 0.000 1.276 293 V CB 0.665 32.519 31.823 0.052 0.000 1.080 293 V HN -0.241 nan 8.190 nan 0.000 0.495 294 V N 2.994 122.985 119.914 0.128 0.000 2.485 294 V HA 0.085 4.206 4.120 0.000 0.000 0.287 294 V C 0.824 177.009 176.094 0.153 0.000 1.022 294 V CA 0.621 62.957 62.300 0.060 0.000 1.067 294 V CB 0.606 32.383 31.823 -0.077 0.000 0.967 294 V HN 0.487 nan 8.190 nan 0.000 0.479 295 D N 3.072 123.532 120.400 0.101 0.000 2.388 295 D HA 0.351 4.992 4.640 0.000 0.000 0.208 295 D C 0.578 177.025 176.300 0.245 0.000 1.035 295 D CA 0.850 54.942 54.000 0.154 0.000 0.875 295 D CB 1.244 42.086 40.800 0.070 0.000 0.984 295 D HN 0.666 nan 8.370 nan 0.000 0.508 296 A N 0.485 123.384 122.820 0.132 0.000 2.594 296 A HA 0.597 4.917 4.320 0.000 0.000 0.295 296 A C -2.066 175.398 177.584 -0.200 0.000 1.071 296 A CA -0.589 51.502 52.037 0.091 0.000 0.685 296 A CB 1.783 20.800 19.000 0.028 0.000 1.285 296 A HN 0.041 nan 8.150 nan 0.000 0.405 297 L N 0.963 122.037 121.223 -0.248 0.000 2.409 297 L HA 0.794 5.134 4.340 0.000 0.000 0.272 297 L C -1.692 175.072 176.870 -0.177 0.000 0.980 297 L CA -0.439 54.185 54.840 -0.360 0.000 0.826 297 L CB 1.467 43.096 42.059 -0.716 0.000 1.268 297 L HN 0.697 nan 8.230 nan 0.000 0.407 298 F N 4.623 124.427 119.950 -0.244 0.000 2.388 298 F HA 0.746 5.274 4.527 0.000 0.000 0.358 298 F C -0.191 175.514 175.800 -0.157 0.000 1.122 298 F CA 0.204 58.093 58.000 -0.185 0.000 1.056 298 F CB 1.261 40.207 39.000 -0.090 0.000 1.155 298 F HN 0.636 nan 8.300 nan 0.000 0.461 299 T N 4.712 118.957 114.554 -0.515 0.000 2.821 299 T HA 0.345 4.695 4.350 0.000 0.000 0.306 299 T C -0.803 173.574 174.700 -0.538 0.000 1.313 299 T CA -0.879 61.040 62.100 -0.302 0.000 1.012 299 T CB 0.976 69.782 68.868 -0.104 0.000 1.298 299 T HN 0.553 nan 8.240 nan 0.000 0.502 300 N N 0.570 119.057 118.700 -0.354 0.000 2.294 300 N HA 0.364 5.104 4.740 0.000 0.000 0.248 300 N C -0.710 174.270 175.510 -0.884 0.000 1.300 300 N CA -0.135 52.644 53.050 -0.451 0.000 0.925 300 N CB 0.004 38.415 38.487 -0.128 0.000 1.188 300 N HN 0.482 nan 8.380 nan 0.000 0.512 301 F N 0.932 120.542 119.950 -0.567 0.000 2.404 301 F HA 0.180 4.707 4.527 0.000 0.000 0.358 301 F C 0.958 176.697 175.800 -0.102 0.000 1.120 301 F CA -0.427 57.236 58.000 -0.563 0.000 1.144 301 F CB 0.456 38.845 39.000 -1.019 0.000 1.133 301 F HN 0.155 nan 8.300 nan 0.000 0.495 302 H N 3.899 123.352 119.070 0.638 0.000 2.488 302 H HA 0.368 4.924 4.556 0.000 0.000 0.347 302 H C 0.237 175.996 175.328 0.717 0.000 1.174 302 H CA -0.797 55.597 56.048 0.576 0.000 1.307 302 H CB 1.128 31.107 29.762 0.361 0.000 1.517 302 H HN 0.444 nan 8.280 nan 0.000 0.554 303 L N 2.362 123.975 121.223 0.650 0.000 2.483 303 L HA 0.103 4.443 4.340 0.000 0.000 0.275 303 L C -1.903 175.149 176.870 0.302 0.000 1.220 303 L CA -1.644 53.444 54.840 0.413 0.000 0.833 303 L CB -0.235 41.963 42.059 0.231 0.000 1.102 303 L HN 0.301 nan 8.230 nan 0.000 0.490 304 P HA 0.054 nan 4.420 nan 0.000 0.266 304 P C -0.287 177.036 177.300 0.038 0.000 1.195 304 P CA 0.076 63.108 63.100 -0.113 0.000 0.768 304 P CB 0.428 31.836 31.700 -0.486 0.000 0.838 305 R N -1.060 119.508 120.500 0.113 0.000 4.000 305 R HA -0.163 4.177 4.340 0.000 0.000 0.362 305 R C 0.232 176.575 176.300 0.072 0.000 1.183 305 R CA 0.997 57.161 56.100 0.106 0.000 1.011 305 R CB -2.545 27.794 30.300 0.064 0.000 1.501 305 R HN 0.716 nan 8.270 nan 0.000 0.553 306 S N -0.626 115.132 115.700 0.097 0.000 2.592 306 S HA 0.215 4.685 4.470 0.000 0.000 0.271 306 S C 1.633 176.256 174.600 0.039 0.000 1.326 306 S CA -0.112 58.138 58.200 0.083 0.000 1.024 306 S CB 1.710 65.002 63.200 0.154 0.000 0.921 306 S HN 0.265 nan 8.310 nan 0.000 0.527 307 T N 0.345 114.916 114.554 0.028 0.000 2.915 307 T HA -0.025 4.326 4.350 0.000 0.000 0.269 307 T C 1.642 176.372 174.700 0.050 0.000 1.071 307 T CA 0.807 62.965 62.100 0.098 0.000 1.132 307 T CB -0.720 68.155 68.868 0.012 0.000 0.878 307 T HN 0.538 nan 8.240 nan 0.000 0.479 308 L N -0.158 121.034 121.223 -0.052 0.000 2.093 308 L HA 0.101 4.441 4.340 0.000 0.000 0.208 308 L C 2.559 179.326 176.870 -0.171 0.000 1.085 308 L CA 0.768 55.456 54.840 -0.254 0.000 0.755 308 L CB -0.576 41.130 42.059 -0.589 0.000 0.904 308 L HN 0.239 nan 8.230 nan 0.000 0.435 309 L N -0.563 120.668 121.223 0.014 0.000 2.093 309 L HA -0.181 4.159 4.340 0.000 0.000 0.208 309 L C 2.404 179.303 176.870 0.048 0.000 1.085 309 L CA 1.657 56.561 54.840 0.108 0.000 0.755 309 L CB -0.278 41.851 42.059 0.118 0.000 0.904 309 L HN 0.171 nan 8.230 nan 0.000 0.435 310 M N -1.347 118.209 119.600 -0.074 0.000 2.175 310 M HA -0.202 4.278 4.480 0.000 0.000 0.264 310 M C 2.192 178.447 176.300 -0.075 0.000 1.063 310 M CA 1.740 56.896 55.300 -0.240 0.000 1.119 310 M CB -0.313 32.031 32.600 -0.427 0.000 1.377 310 M HN 0.420 nan 8.290 nan 0.000 0.415 311 L N -0.237 120.968 121.223 -0.030 0.000 2.056 311 L HA -0.154 4.186 4.340 0.000 0.000 0.207 311 L C 2.177 179.129 176.870 0.138 0.000 1.078 311 L CA 0.966 55.823 54.840 0.029 0.000 0.749 311 L CB -0.102 41.956 42.059 -0.003 0.000 0.901 311 L HN 0.013 nan 8.230 nan 0.000 0.433 312 V N 0.476 120.459 119.914 0.115 0.000 2.343 312 V HA -0.291 3.829 4.120 0.000 0.000 0.247 312 V C 2.864 179.077 176.094 0.198 0.000 1.051 312 V CA 1.651 64.046 62.300 0.159 0.000 1.036 312 V CB -1.042 30.898 31.823 0.196 0.000 0.654 312 V HN 0.613 nan 8.190 nan 0.000 0.451 313 A N 0.002 122.935 122.820 0.189 0.000 1.940 313 A HA -0.154 4.166 4.320 0.000 0.000 0.219 313 A C 2.395 180.113 177.584 0.223 0.000 1.176 313 A CA 2.116 54.283 52.037 0.218 0.000 0.631 313 A CB -0.686 18.539 19.000 0.375 0.000 0.814 313 A HN 0.590 nan 8.150 nan 0.000 0.446 314 A N -1.810 121.165 122.820 0.259 0.000 1.969 314 A HA 0.063 4.383 4.320 0.000 0.000 0.218 314 A C 1.975 179.859 177.584 0.500 0.000 1.169 314 A CA 1.477 53.722 52.037 0.347 0.000 0.635 314 A CB -0.528 18.679 19.000 0.345 0.000 0.810 314 A HN 0.596 nan 8.150 nan 0.000 0.445 315 F N -0.626 119.439 119.950 0.192 0.000 2.179 315 F HA 0.100 4.627 4.527 0.000 0.000 0.292 315 F C 1.697 177.445 175.800 -0.086 0.000 1.089 315 F CA 1.366 59.266 58.000 -0.166 0.000 1.295 315 F CB 0.009 38.692 39.000 -0.529 0.000 1.041 315 F HN 0.197 nan 8.300 nan 0.000 0.487 316 L N -0.010 121.231 121.223 0.029 0.000 2.477 316 L HA 0.422 4.762 4.340 0.000 0.000 0.220 316 L C 0.405 177.273 176.870 -0.004 0.000 1.106 316 L CA 1.179 55.992 54.840 -0.044 0.000 0.851 316 L CB -0.165 41.925 42.059 0.050 0.000 0.994 316 L HN 0.238 nan 8.230 nan 0.000 0.462 317 G N -0.196 108.635 108.800 0.051 0.000 3.069 317 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 317 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 317 G C 0.291 175.231 174.900 0.066 0.000 1.161 317 G CA -0.016 45.115 45.100 0.052 0.000 0.804 317 G HN 0.343 nan 8.290 nan 0.000 0.608 318 R N 0.936 121.467 120.500 0.052 0.000 2.080 318 R HA -0.148 4.192 4.340 0.000 0.000 0.236 318 R C 2.367 178.650 176.300 -0.028 0.000 1.137 318 R CA 2.387 58.487 56.100 0.000 0.000 0.943 318 R CB -0.229 30.005 30.300 -0.110 0.000 0.846 318 R HN 0.608 nan 8.270 nan 0.000 0.431 319 E N 0.586 120.770 120.200 -0.026 0.000 2.051 319 E HA -0.221 4.129 4.350 0.000 0.000 0.192 319 E C 2.005 178.621 176.600 0.026 0.000 0.991 319 E CA 1.759 58.147 56.400 -0.020 0.000 0.799 319 E CB -0.209 29.477 29.700 -0.024 0.000 0.748 319 E HN 0.307 nan 8.360 nan 0.000 0.449 320 R N -0.700 119.840 120.500 0.067 0.000 2.120 320 R HA -0.079 4.262 4.340 0.000 0.000 0.234 320 R C 2.030 178.443 176.300 0.187 0.000 1.123 320 R CA 1.827 58.021 56.100 0.156 0.000 0.975 320 R CB -0.396 30.004 30.300 0.166 0.000 0.866 320 R HN 0.195 nan 8.270 nan 0.000 0.446 321 T N 1.232 115.865 114.554 0.131 0.000 2.737 321 T HA -0.073 4.277 4.350 0.000 0.000 0.265 321 T C 1.714 176.514 174.700 0.166 0.000 1.038 321 T CA 1.352 63.547 62.100 0.159 0.000 1.144 321 T CB -0.090 68.842 68.868 0.106 0.000 0.866 321 T HN 0.173 nan 8.240 nan 0.000 0.434 322 L N 0.632 121.896 121.223 0.067 0.000 2.083 322 L HA -0.101 4.239 4.340 0.000 0.000 0.209 322 L C 2.677 179.605 176.870 0.098 0.000 1.083 322 L CA 1.415 56.283 54.840 0.046 0.000 0.752 322 L CB -0.620 41.446 42.059 0.012 0.000 0.899 322 L HN 0.339 nan 8.230 nan 0.000 0.433 323 E N 0.367 120.620 120.200 0.089 0.000 2.051 323 E HA -0.222 4.129 4.350 0.000 0.000 0.192 323 E C 2.342 179.061 176.600 0.198 0.000 0.991 323 E CA 1.274 57.702 56.400 0.046 0.000 0.799 323 E CB -0.200 29.425 29.700 -0.124 0.000 0.748 323 E HN 0.490 nan 8.360 nan 0.000 0.449 324 A N 0.343 123.370 122.820 0.344 0.000 1.933 324 A HA -0.194 4.126 4.320 0.000 0.000 0.218 324 A C 1.848 179.537 177.584 0.176 0.000 1.175 324 A CA 1.257 53.479 52.037 0.310 0.000 0.628 324 A CB -0.689 18.434 19.000 0.205 0.000 0.814 324 A HN 0.269 nan 8.150 nan 0.000 0.444 325 Y N -0.655 119.653 120.300 0.013 0.000 2.242 325 Y HA -0.094 4.456 4.550 0.000 0.000 0.291 325 Y C 2.624 178.469 175.900 -0.092 0.000 1.137 325 Y CA 1.717 59.761 58.100 -0.094 0.000 1.181 325 Y CB -0.267 37.954 38.460 -0.397 0.000 0.989 325 Y HN 0.234 nan 8.280 nan 0.000 0.527 326 R N -0.480 120.081 120.500 0.101 0.000 2.092 326 R HA -0.154 4.186 4.340 0.000 0.000 0.231 326 R C 2.120 178.483 176.300 0.107 0.000 1.119 326 R CA 1.154 57.317 56.100 0.104 0.000 0.970 326 R CB -0.595 29.763 30.300 0.095 0.000 0.864 326 R HN 0.280 nan 8.270 nan 0.000 0.440 327 L N 0.204 121.499 121.223 0.120 0.000 2.046 327 L HA -0.068 4.272 4.340 0.000 0.000 0.208 327 L C 2.093 179.021 176.870 0.098 0.000 1.077 327 L CA 2.112 57.038 54.840 0.143 0.000 0.747 327 L CB -0.701 41.505 42.059 0.244 0.000 0.896 327 L HN 0.183 nan 8.230 nan 0.000 0.432 328 A N -1.067 121.733 122.820 -0.034 0.000 1.908 328 A HA -0.174 4.147 4.320 0.000 0.000 0.218 328 A C 2.268 179.913 177.584 0.102 0.000 1.181 328 A CA 2.169 54.049 52.037 -0.262 0.000 0.627 328 A CB -1.180 17.313 19.000 -0.844 0.000 0.818 328 A HN 0.318 nan 8.150 nan 0.000 0.445 329 V N -0.190 119.837 119.914 0.188 0.000 2.261 329 V HA -0.264 3.857 4.120 0.000 0.000 0.246 329 V C 3.076 179.244 176.094 0.124 0.000 1.047 329 V CA 2.077 64.479 62.300 0.170 0.000 1.015 329 V CB -1.296 30.585 31.823 0.098 0.000 0.642 329 V HN 0.626 nan 8.190 nan 0.000 0.446 330 A N -0.727 122.158 122.820 0.109 0.000 1.978 330 A HA -0.191 4.129 4.320 0.000 0.000 0.220 330 A C 1.993 179.616 177.584 0.065 0.000 1.170 330 A CA 1.545 53.632 52.037 0.082 0.000 0.636 330 A CB -0.347 18.700 19.000 0.078 0.000 0.810 330 A HN 0.524 nan 8.150 nan 0.000 0.448 331 E N -1.091 119.166 120.200 0.095 0.000 2.476 331 E HA 0.196 4.546 4.350 0.000 0.000 0.191 331 E C 1.158 177.755 176.600 -0.006 0.000 1.064 331 E CA 0.578 57.001 56.400 0.038 0.000 0.866 331 E CB -0.326 29.409 29.700 0.059 0.000 0.952 331 E HN 0.765 nan 8.360 nan 0.000 0.492 332 G N 1.141 109.970 108.800 0.048 0.000 2.143 332 G HA2 -0.322 3.639 3.960 0.000 0.000 0.248 332 G HA3 -0.322 3.639 3.960 0.000 0.000 0.248 332 G C 0.024 174.911 174.900 -0.022 0.000 0.991 332 G CA 0.150 45.251 45.100 0.001 0.000 0.689 332 G HN 0.241 nan 8.290 nan 0.000 0.522 333 Y N 0.349 120.583 120.300 -0.111 0.000 2.550 333 Y HA 0.420 4.970 4.550 0.000 0.000 0.343 333 Y C 1.625 177.468 175.900 -0.096 0.000 1.245 333 Y CA 0.180 58.123 58.100 -0.260 0.000 1.462 333 Y CB 0.461 38.463 38.460 -0.764 0.000 1.340 333 Y HN 0.211 nan 8.280 nan 0.000 0.604 334 R N 1.734 122.243 120.500 0.016 0.000 2.428 334 R HA 0.451 4.791 4.340 0.000 0.000 0.294 334 R C -1.375 174.995 176.300 0.117 0.000 1.000 334 R CA -0.640 55.557 56.100 0.163 0.000 0.960 334 R CB 0.795 31.159 30.300 0.107 0.000 1.076 334 R HN 0.376 nan 8.270 nan 0.000 0.475 335 F N 1.165 121.158 119.950 0.072 0.000 2.557 335 F HA 0.406 4.933 4.527 0.000 0.000 0.336 335 F C 0.254 176.245 175.800 0.318 0.000 1.058 335 F CA -0.733 57.376 58.000 0.183 0.000 0.988 335 F CB 0.315 39.426 39.000 0.186 0.000 1.275 335 F HN 0.415 nan 8.300 nan 0.000 0.488 336 Y N -0.217 120.291 120.300 0.346 0.000 2.508 336 Y HA -0.373 4.177 4.550 0.000 0.000 0.274 336 Y C 1.659 177.676 175.900 0.195 0.000 1.554 336 Y CA 0.311 58.566 58.100 0.258 0.000 1.359 336 Y CB -1.145 37.450 38.460 0.224 0.000 2.175 336 Y HN 0.543 nan 8.280 nan 0.000 0.310 337 S N 0.024 115.549 115.700 -0.292 0.000 2.389 337 S HA -0.216 4.254 4.470 0.000 0.000 0.231 337 S C 1.598 176.198 174.600 0.001 0.000 1.052 337 S CA 2.151 60.228 58.200 -0.204 0.000 1.053 337 S CB -0.320 62.692 63.200 -0.313 0.000 0.886 337 S HN 0.438 nan 8.310 nan 0.000 0.456 338 L N 0.635 121.923 121.223 0.108 0.000 2.667 338 L HA 0.293 4.633 4.340 0.000 0.000 0.232 338 L C 1.489 178.467 176.870 0.181 0.000 1.138 338 L CA -0.354 54.556 54.840 0.116 0.000 0.921 338 L CB -0.391 41.737 42.059 0.116 0.000 1.180 338 L HN 0.261 nan 8.230 nan 0.000 0.487 339 G N -0.625 108.310 108.800 0.225 0.000 2.546 339 G HA2 0.130 4.090 3.960 0.000 0.000 0.239 339 G HA3 0.130 4.090 3.960 0.000 0.000 0.239 339 G C -0.276 174.771 174.900 0.246 0.000 1.476 339 G CA -0.382 44.850 45.100 0.220 0.000 1.064 339 G HN -0.026 nan 8.290 nan 0.000 0.561 340 D N -0.559 119.930 120.400 0.148 0.000 2.478 340 D HA 0.577 5.217 4.640 0.000 0.000 0.274 340 D C 0.369 176.633 176.300 -0.059 0.000 1.234 340 D CA 0.227 54.269 54.000 0.070 0.000 1.069 340 D CB 1.439 42.347 40.800 0.180 0.000 1.113 340 D HN 0.498 nan 8.370 nan 0.000 0.571 341 A N -0.273 122.379 122.820 -0.279 0.000 2.430 341 A HA 0.700 5.020 4.320 0.000 0.000 0.300 341 A C -1.051 176.037 177.584 -0.827 0.000 1.124 341 A CA -0.627 50.977 52.037 -0.723 0.000 0.766 341 A CB 1.935 20.247 19.000 -1.147 0.000 1.328 341 A HN 0.513 nan 8.150 nan 0.000 0.424 342 M N 1.147 120.068 119.600 -1.131 0.000 2.464 342 M HA 0.703 5.183 4.480 0.000 0.000 0.308 342 M C -2.279 173.557 176.300 -0.773 0.000 1.127 342 M CA -0.937 53.776 55.300 -0.978 0.000 0.913 342 M CB 1.761 33.650 32.600 -1.185 0.000 1.689 342 M HN 0.695 nan 8.290 nan 0.000 0.445 343 L N 6.236 127.119 121.223 -0.566 0.000 2.343 343 L HA 0.628 4.968 4.340 0.000 0.000 0.278 343 L C -1.803 174.840 176.870 -0.378 0.000 0.996 343 L CA -0.157 54.447 54.840 -0.395 0.000 0.831 343 L CB 1.492 43.364 42.059 -0.311 0.000 1.232 343 L HN 0.727 nan 8.230 nan 0.000 0.413 344 I N 6.331 126.753 120.570 -0.247 0.000 2.330 344 I HA 0.400 4.570 4.170 0.000 0.000 0.289 344 I C -0.314 175.750 176.117 -0.088 0.000 1.001 344 I CA -0.206 60.996 61.300 -0.163 0.000 1.193 344 I CB 1.087 39.116 38.000 0.047 0.000 1.345 344 I HN 0.534 nan 8.210 nan 0.000 0.461 345 L N 0.000 121.078 121.223 -0.241 0.000 2.949 345 L HA 0.000 4.340 4.340 0.000 0.000 0.249 345 L CA 0.000 54.754 54.840 -0.143 0.000 0.813 345 L CB 0.000 41.910 42.059 -0.248 0.000 0.961 345 L HN 0.000 nan 8.230 nan 0.000 0.502